diff --git a/aggrescan3d/Aggrescan3D.egg-info/PKG-INFO b/aggrescan3d/Aggrescan3D.egg-info/PKG-INFO new file mode 100644 index 0000000000000000000000000000000000000000..b3388801b41297788ff9a92a9f4b1375e46fd0d5 --- /dev/null +++ b/aggrescan3d/Aggrescan3D.egg-info/PKG-INFO @@ -0,0 +1,11 @@ +Metadata-Version: 2.1 +Name: Aggrescan3D +Version: 1.1.0 +Summary: Aggrescan3D - protein aggregation analysis standalone application +Home-page: https://bitbucket.org/lcbio/aggrescan3d +Author: Laboratory of Computational Biology +License: free for non-commercial users +License-File: LICENCE +Requires-Dist: numpy +Requires-Dist: matplotlib>=2.0 +Requires-Dist: requests diff --git a/aggrescan3d/Aggrescan3D.egg-info/SOURCES.txt b/aggrescan3d/Aggrescan3D.egg-info/SOURCES.txt new file mode 100644 index 0000000000000000000000000000000000000000..a872c02499350b952b34044d45801a689e3c74a2 --- /dev/null +++ b/aggrescan3d/Aggrescan3D.egg-info/SOURCES.txt @@ -0,0 +1,31 @@ +LICENCE +README.md +setup.py +Aggrescan3D.egg-info/PKG-INFO +Aggrescan3D.egg-info/SOURCES.txt +Aggrescan3D.egg-info/dependency_links.txt +Aggrescan3D.egg-info/entry_points.txt +Aggrescan3D.egg-info/not-zip-safe +Aggrescan3D.egg-info/requires.txt +Aggrescan3D.egg-info/top_level.txt +aggrescan/__init__.py +aggrescan/__main__.py +aggrescan/aggrescan_3d.py +aggrescan/analysis.py +aggrescan/auto_mutation.py +aggrescan/dynamic_module.py +aggrescan/foldx_module.py +aggrescan/logger.py +aggrescan/newRunJob.py +aggrescan/optparser.py +aggrescan/paintit.py +aggrescan/pdb.py +aggrescan/postProcessing.py +aggrescan/data/buildModel.txt +aggrescan/data/freesasa.exe +aggrescan/data/paintit.py +aggrescan/data/repairPDB.txt +aggrescan/data/rotabase.txt +aggrescan/data/superimpose.pml +aggrescan/data/freesasa-2.0.1/src/freesasa +aggrescan/data/matrices/aggrescan.mat \ No newline at end of file diff --git a/aggrescan3d/Aggrescan3D.egg-info/dependency_links.txt b/aggrescan3d/Aggrescan3D.egg-info/dependency_links.txt new file mode 100644 index 0000000000000000000000000000000000000000..8b137891791fe96927ad78e64b0aad7bded08bdc --- /dev/null +++ b/aggrescan3d/Aggrescan3D.egg-info/dependency_links.txt @@ -0,0 +1 @@ + diff --git a/aggrescan3d/Aggrescan3D.egg-info/entry_points.txt b/aggrescan3d/Aggrescan3D.egg-info/entry_points.txt new file mode 100644 index 0000000000000000000000000000000000000000..e412c5d24560fce438742381081c912bad88570c --- /dev/null +++ b/aggrescan3d/Aggrescan3D.egg-info/entry_points.txt @@ -0,0 +1,2 @@ +[console_scripts] +aggrescan = aggrescan.__main__:run_program diff --git a/aggrescan3d/Aggrescan3D.egg-info/not-zip-safe b/aggrescan3d/Aggrescan3D.egg-info/not-zip-safe new file mode 100644 index 0000000000000000000000000000000000000000..8b137891791fe96927ad78e64b0aad7bded08bdc --- /dev/null +++ b/aggrescan3d/Aggrescan3D.egg-info/not-zip-safe @@ -0,0 +1 @@ + diff --git a/aggrescan3d/Aggrescan3D.egg-info/requires.txt b/aggrescan3d/Aggrescan3D.egg-info/requires.txt new file mode 100644 index 0000000000000000000000000000000000000000..20c61e03fe963c4446be630a0a660d49016b6bb6 --- /dev/null +++ b/aggrescan3d/Aggrescan3D.egg-info/requires.txt @@ -0,0 +1,3 @@ +numpy +matplotlib>=2.0 +requests diff --git a/aggrescan3d/Aggrescan3D.egg-info/top_level.txt b/aggrescan3d/Aggrescan3D.egg-info/top_level.txt new file mode 100644 index 0000000000000000000000000000000000000000..071ef4b6d1b2a6bf66f9ce8d35df77e5c1bf508c --- /dev/null +++ b/aggrescan3d/Aggrescan3D.egg-info/top_level.txt @@ -0,0 +1 @@ +aggrescan diff --git a/aggrescan3d/LICENCE b/aggrescan3d/LICENCE new file mode 100644 index 0000000000000000000000000000000000000000..384ac620e870d2e4f2b7bd1b98554079237a9dd8 --- /dev/null +++ b/aggrescan3d/LICENCE @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) 2018 Mateusz Kurcinski + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. diff --git a/aggrescan3d/README.md b/aggrescan3d/README.md new file mode 100644 index 0000000000000000000000000000000000000000..44d9be4b169c90d6519d329533cf398a79afafa9 --- /dev/null +++ b/aggrescan3d/README.md @@ -0,0 +1,370 @@ +![Aggrescan3D logo](https://bitbucket.org/lcbio/aggrescan3d/wiki/logo.png "Aggrescan3D logo") + +This is a repository for Aggrescan3D standalone application developed by the [Laboratory of Computational Biology at University of Warsaw](http://lcbio.pl) in cooperation with the [Laboratory of Protein Folding and Conformational Diseases at Univesity of Barcelona](https://ibb.uab.cat/wp-content/themes/viral/modules/ibb_membres/view_grup.php?CodiGrup=36). + +## Detailed instructions and tutorials are provided on [Aggrescan3D WIKI PAGE](https://bitbucket.org/lcbio/aggrescan3d/wiki/Home) ## + +------------------------------------------- +### Table of contents +[1. Introduction](#markdown-header-introduction) + +[2. Windows installation guide](#markdown-header-windows-users) + +[3. Linux installation guide](#markdown-header-linux-users) + +[4. macOS installation guide](#markdown-header-macos-users) + +[5. Docker image](#markdown-header-docker-image) + +--- + +## Introduction +*Aggrescan3D* can be installed on Linux, macOS or Windows. This comprehensive tutorial is aimed to guide users through the installation process and is split into three parts for corresponding systems. + +*Aggrescan3D* is a python package using *Python 2.7* version. We *highly* recommend that you use the scientific Anaconda distribution that comes with pre-installed packages +and conda package manager which allows for an easier and less error prone installation. If you choose to use Anaconda simply go to [their web page](https://www.anaconda.com/download/) +and download a Python 2.7 installation for your target operating system (the installer will suggest installing only for current user for Windows systems we also advise that as managing an all-user install can be more challenging +and this guide assumes that the user chooses the recommended option). Further steps will give specific instructions for conda users as well as for vanilla python. + +##### Tips for users who are not familiar with Python or using command prompt/terminal: +- *Python3.X* is **NOT** the latest version of *Python2.7* and you should always use *Python2.7* to run Aggrescan3D. +- Throughout this tutorial a PATH will be frequently mentioned. PATH is a variable that tells the system where to look for your installed programs when you issue commands. Detailed instructions on how to modify it will be given in appropriate parts of this guide. +- Most sections of this guide contain a correctness test step which can be executed to see wether or not the isntallation was successful. When in doubt run the test. +- While this tutorial attempts to covers much ground as possible if something goes wrong please contact us for assistance this will also help us improve our software and this guide too! + +--- + +## Windows users + +#### 1. Python 2.7 + +##### Anaconda distribution + +If you have chosen to use Anaconda this step is already done. + +* Please do note that at this point you should always use the Anaconda Prompt available in the start menu under that name instead of the regular command prompt. + +##### Vanilla Python distribution + +- Follow instructions on [python.org](https://python.org). During the installation process select to include pip and setuptools as those will be necessary. +- Add Python27/Scripts (by default under C:\Python27\Scripts) folder to your PATH. This folder contains pip which will install Aggrescan3D as well as it is the folder which will contain the Aggrescan3D program once its installed. + +Follow the steps described in GFortran section. The folder should be located at ```C:\Python27\Scripts``` by default so either follow the steps in the Control Panel or type: + +``` +set PATH=%PATH%;C:\Python27\Scripts +``` + +- Note that you have to re-type that in each command prompt in which you want to use *pip* or *Aggrescan3D*. + +##### pip not installed with Python + +If you chose not to install pip with your Python installation you need to do that manually. +Assuming you've already made Python2.7 accessible under command "python", download [this](https://bootstrap.pypa.io/get-pip.py) script, +change to the directory with downloaded script and run: + +```python get-pip.py``` + +##### Correctness test +To check if pip (hence also Python) are working open a `command +prompt` (press `cmd + R`; enter "cmd"; hit `enter`) and run the following command: + +```pip freeze``` + +This should list all the packages that you have currently installed. + +If you wish to check that you have the correct Python version add the Python binary (python.exe) replacing the example path with your respective one: + +```set PATH=%PATH%;C:\Python27``` + +And then type: + +```python --version``` + +Minimum recommended python version for Aggrescan3D is 2.7.12 but as low as 2.7.6 should work. We recommend that you download the latest version from +[python.org](https://python.org). + +#### 2. FoldX (optional) + + In order to run stability calculations or mutant calculations FoldX has to be present on the system and PATH to it provided to the program upon running a calculation. + + FoldX is free for academic use and the licence can be obtained at http://foldxsuite.crg.eu/ + +#### 3. *CABS-flex* (optional) + + In order to run the dynamic mode (*highly recommneded*) one has to install *CABS-flex*. Detailed instructions how to do so can be found [here](https://bitbucket.org/lcbio/cabsflex/src/master/README.md) + +#### 4. *Aggrescan3D* +##### Anaconda users +In your Anaconda Prompt type: + +```conda install -c lcbio aggrescan3d``` + +##### Vanilla Python +In the regular command prompt type: + +```pip install aggrescan3d``` + +##### Correctness test +Run a simulation of lcbio's favorite 2gb1 with: + +```aggrescan -i 2gb1 -w test_run -v 4``` + +- If the result is `'aggrescan3d' is not recognized as an internal or external command, operable program or batch file.` it means that your Python's Scripts folder is not on the PATH variable. +- If you see a ```Simulation completed successfully``` message, congratulations you have completed your first *aggrescan3d* simulation. + +To check if the server app works: + +```a3d_server``` + +- Open your favourite web browser (Be warned though - Internet Explorer will not be able to provide full functionality) +- Go to localhost:5000 +- ** Some of the app functionality might not work on the Windows system (namely job stopping) and the app is generally less responsive and more prone to hang should work well in most cases though ** + +--- + +## Linux users ## + +#### 1. Python 2.7 + +##### Anaconda distribution + +If you have chosen to use Anaconda this step is already done. Anaconda installer should ask you if you want it to be added to your PATH, +for most users this is desirable because it means that when typing ```python``` it will call Anaconda's Python rather than regular one. + +* Check if the ```python``` command refers to Anaconda Python type: + +```python --version``` + +The output should be something like ```Python 2.7.14 :: Anaconda, Inc. ```. If it is not add a following line to your ~/.bashrc file (found in the user's home directory) +replacing the path with your anaconda's installation path: + +```export $PATH="/absolute/path/to/anaconda2/bin:$PATH"``` + +and then close and reopen the terminal or simply run: + +```source ~/.bashrc``` + +##### Vanilla Python distribution + +Python 2.7 should be present on all unix systems, to verify the version, open your terminal and type: + +```python --version``` + +We recommended python version for 2.7.12 or higher but earlier releases might also work. + +##### pip not installed with Python + +pip should also be installed by default on most unix systems, verify that it works issuing the following command: + +```pip freeze``` + +This should return a list of installed packages for your Python. +if that is not the case install it using your system's package manager: + +```sudo apt-get install python-pip``` + +#### 2. FoldX (optional) + + In order to run stability calculations or mutant calculations FoldX has to be present on the system and PATH to it provided to the program upon running a calculation. + + FoldX is free for academic use and the licence can be obtained at http://foldxsuite.crg.eu/ + +#### 3. *CABS-flex* (optional) + + In order to run the dynamic mode (*highly recommneded*) one has to install *CABS-flex*. Detailed instructions how to do so can be found [here](https://bitbucket.org/lcbio/cabsflex/src/master/README.md) + +#### 4. *Aggrescan3D* +##### Anaconda users +Simply type: + +```conda install -c lcbio aggrescan3d``` + +##### Vanilla Python +Simply type: + +```pip install aggrescan3d``` + +##### **Troubleshooting** + +- If pip install fails due to writing rights **do not use sudo pip install.** + +- Depending on your privileges and the way your system is managed you might want or need to install *Aggrescan3D* just for the current user: + +```pip install --user aggrescan3d``` + +- When using the --user flag the binary is placed in a folder that is usually not on your PATH. Usually it is located in your +```$HOME/.local/bin``` but check if that is the case before continuing. Once you located the binary add its location to your path via editing your .bashrc folder in home directory. Add the line: + +```export PATH="$HOME/.local/bin:$PATH"``` + +##### Correctness test +Run a simulation of lcbio's favorite 2gb1 with: + +```aggrescan -i 2gb1 -w test_run -v 4``` + +- If the result is `'aggrescan3d' is not recognized as an internal or external command, operable program or batch file.` it means that your Python's Scripts folder is not on the PATH variable. +- If you see a ```Simulation completed successfully``` message, congratulations you have completed your first *aggrescan3d* simulation. + +To check if the server app works: + +```a3d_server``` + +- Open your favourite web browser +- Go to 0.0.0.0:5000 (if the server is not responding depending on the loopback settings localhost:5000 might work) + +--- + +## macOS users + +#### 1. Python 2.7 + +##### Anaconda distribution +If you have chosen to use Anaconda this step is already done. Anaconda installer should ask you if you want it to be added to your PATH, +for most users this is desirable because it means that when typing ```python``` it will call Anaconda's Python rather than regular one. +* Check if the ```python``` command refers to Anaconda Python type: + +```python --version``` + +If the result doesnt include the word Anaconda it means your system is using other Python version by default this can be changed by prepending Anaconda to your PATH. + +- Move into home directory +- Create a .bash_profile file using a text editor (like nano) ```nano .bash_profile``` +- Add the line ```export PATH="/absolute/path/to/anaconda2/bin:$PATH"``` with your respective path to anaconda2 installation +- Save the file and relaunch the terminal + +##### Vanilla Python distribution + +macOS comes with *Python2.7* already installed. To check if you have the correct Python version open the `Terminal.app` and type: + +```python --version``` + +If you get the message: `bash: python: command not found` it may mean that your system doesn't have Python installed, or +Python's binary is not in the system `PATH`. To check this run in the `Terminal.app` the following command: + +```/Library/Frameworks/Python.framework/Versions/2.7/bin/python --version``` + +If you still get the message: `bash: python: command not found` you need to install *Python2.7*. Otherwise add Python's +binary to the system's `PATH` by running in the `Terminal.app` the following command and then reopen the terminal: + +```echo "export PATH=/Library/Frameworks/Python.framework/Versions/2.7/bin/:$PATH" >> ~/.bash_profile``` + +##### pip not installed with Python + +Assuming you've already installed Python2.7 and made it accessible under command "python" simply install pip via setuptools by: + +```sudo easy_install pip``` + +#### 2. FoldX (optional) + + In order to run stability calculations or mutant calculations FoldX has to be present on the system and PATH to it provided to the program upon running a calculation. + + FoldX is free for academic use and the licence can be obtained at http://foldxsuite.crg.eu/ + +#### 3. *CABS-flex* (optional) + + In order to run the dynamic mode (*highly recommneded*) one has to install *CABS-flex*. Detailed instructions how to do so can be found [here](https://bitbucket.org/lcbio/cabsflex/src/master/README.md) + +#### 4. *Aggrescan3D* +##### Anaconda users +Simply type: + +```conda install -c lcbio aggrescan3d``` + +##### Vanilla Python +Simply type: + +```pip install aggrescan3d``` + +*For macOS "El Captian" are newer `six` library comes preinstalled and may cause installation erros. Try running: `pip install aggrescan3d --ignore-installed six` instead.* + +##### Correctness test +Run a simulation of lcbio's favorite 2gb1 with: + +```aggrescan -i 2gb1 -w test_run -v 4``` + +- If the result is `'aggrescan3d' is not recognized as an internal or external command, operable program or batch file.` it means that your Python's Scripts folder is not on the PATH variable. +- If you see a ```Simulation completed successfully``` message, congratulations you have completed your first *aggrescan3d* simulation. + +To check if the server app works: + +```a3d_server``` + +- Open your favourite web browser +- Go to 0.0.0.0:5000 (if the server is not responding depending on the loopback settings localhost:5000 might work) + +--- + +## Docker image + +*Aggrescan3D* is also available as a docker image and this tutorial will guide the user through how to create a local, always available *Aggrescan3D* server on their PC using the Docker technology. This could also be a good workaround for +users facing compatibility and installation issues. + +*Please note we cannot include FoldX nor Modeller software in distributed images as they require a licence to run. We however explain how to get those running easly and unlok the full potentail of Aggrescan3D inside a Docker container* + +- ```lcbio/a3d_server``` - [conda](https://hub.docker.com/r/lcbio/a3d_server/) based distribution. Included Dockerfile should allow the users to build a Docker Image with dynamic mode support + + +### Beginner's tutorial + + While we cannot provide a ground-up guide on Docker usage we do provide basic instructions and further reading material that should make it possible to use this without prior experience. This tutorial is Linux oriented but Docker is also available on Windows10 Pro. + +#### 1. Installing Docker + + Please refer to the [docs](https://docs.docker.com/install/) which contain detailed and well written guides for different systems: + + We also recommend you read [this](https://docs.docker.com/get-started/) starter article on the docker docs + + And [this](https://docs.docker.com/install/linux/linux-postinstall/) post-installation tips (especially if you get permission errors and have to always run docker with sudo) + +#### 2. Using dynamic mode in the container + + To do that one has to create their own image based on our conda image. + + - Create a new folder and cd into it ```mkdir docker_build && cd docker_build``` + - Create a Dockerfile and copy the contents which can be found [here](https://hub.docker.com/r/lcbio/a3d_server/) + - Uncomment the suggested lines and replace XXXX with your Modeller licence key + - Run ```docker build -t image_name .``` + - If the process is successful the image will be available under 'image_name' + +#### 3. Get the *Aggrescan3D* image (skip if you did point 2) + + To make the image available on your system run: +``` +#!bash +docker pull lcbio/a3d_server +``` +#### 4. Running the Docker container + + The basic goal of the conatiner is to provide a server-like service locally. We recommend to use a following command (explained below): + +``` +#!bash +docker run --name a3d_service -p 5000:5000 -v /your/absolute/path/to/FoldX:/home/FoldX --restart unless-stopped -d a3d_server +``` + - The name command will assign a name to your container which will make it easier to manipulate it in the future + - The -p option exposes your container's 5000 port to your machine's 5000 port. This will mean that you can access the service from your machine. + - The -v option mounts your FoldX folder inside the container which makes it available to the service. This is necessary if you wish to use the stability calculations or mutations. Please leave the second part (after ':') unchanged and make sure you provide an absoulte path. + - The restrart unless-stopped will restart the container on system restart meaning it will be always available (Blocking port 5000 though). + - The -d options means detach - the container will run in the background + + Addition interaction with the container can be performed as follows: + + - To stop the service: ```docker stop a3d_service``` + - To start it again: ```docker start a3d_service``` + - To restart a running container (in case it hung, etc): ```docker start a3d_service ``` + - To copy files from container to local system (results on the container are stored inside /opt/conda/lib/python2.7/site-packages/a3d_gui/computations/): ```docker cp a3d_service:path/inside/the/container local/path``` + - To delete the container (*this will delete all the simulation results that were not copied to the filesystem!*): ```docker rm a3d_service``` + + To interact with the container's console for purposes other than the server run it via which will give access to a shell with aggrescan installed: + +```docker run --name my_container a3d_server /bin/bash``` + +#### 5. Further reading + + - Running docker images [explained](https://www.pluralsight.com/guides/docker-a-beginner-guide) + - We found [this](https://docker-curriculum.com/) guide to be quite informative and well-written. + + + + diff --git a/aggrescan3d/aggrescan/__init__.py b/aggrescan3d/aggrescan/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..0661e166dd010a8c2b4dbd794f794c95fcd70d3e --- /dev/null +++ b/aggrescan3d/aggrescan/__init__.py @@ -0,0 +1,45 @@ +"""Module for simple AGGRESCAN3D method.""" + +from __future__ import annotations +import pathlib +from aggrescan import analysis +from aggrescan.aggrescan_3d import Residue + + +def run_aggrescan3d( + structure_path: str, + distance: float = 10, +) -> list[Residue]: + """Run AGGRESCAN3D on the input structure. + + Args: + structure_path: Path to pdb structure. + distance: Radius around the central atom within which atoms are included in the + aggrescan3d score calculation. + + Returns: + List of aggrescan3D `Residue` objects. + `Residue` objects have the following attributes: + - chain: Chain ID. + - rsa: Relative surface area. Value in range [0, 100]. + - score: Aggrescan3D score. + - resi: Residue index. + - resn: One letter residue type. + - coords: Tuple of (x, y, z) coordinates. + + """ + struct_path = pathlib.Path(structure_path) + # Check if structure exists. If it doesn't, it only gets caught by freeSASA and it + # throws a confusing error message. + if not struct_path.exists(): + raise RuntimeError(f"Structure '{structure_path}' does not exist.") + config = { + "distance": distance, + "naccess": False, + "ph": False, + } + analysis._run_free_sasa(target=structure_path, agg=".") + residues: list[Residue] = analysis._run_aggrescan( + target=structure_path, working_dir=".", config=config, + ) + return residues diff --git a/aggrescan3d/aggrescan/__main__.py b/aggrescan3d/aggrescan/__main__.py new file mode 100755 index 0000000000000000000000000000000000000000..5a7f3f521649a71473fe545bd87235bbca5100ae --- /dev/null +++ b/aggrescan3d/aggrescan/__main__.py @@ -0,0 +1,63 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +import sys,shutil +from . import logger +from .newRunJob import Job +from . import optparser as opt +import traceback as _tr + +_name = "Main" + + +def _cleanup(aggrescan_job_instance): + """ + Done to prevent a situation where Job raises an error on initialization and there is nothing to delete + Normally deletes or keeps the simulations temporary directory depending on verbosity settings + (Can't check for Exceptions in finally block, hence the function) + """ + try: + if logger.get_log_level() < 4: + shutil.rmtree(aggrescan_job_instance.get_tempdir(),ignore_errors=True) + logger.log_file(module_name=_name, msg="Removing temporary files") + else: + logger.log_file(module_name=_name, + msg="Verbosity higher than 3 - temporary files kept in %s" + % aggrescan_job_instance.get_tempdir()) + except AttributeError: + pass + + +def run_program(): + try: + a = "dummy" # to avoid cleanup on empty instances + options = opt.parse(options=sys.argv[1:]) + logger.setup(log_level=options['verbose'], remote=options['remote'], work_dir=options["work_dir"]) + a = Job(config=options) + a.run_job() + _cleanup(a) + logger.info(module_name="Main", msg="Simulation completed successfully.") + + except KeyboardInterrupt: + _cleanup(a) + logger.info(module_name=_name, msg="Interrupted by user") + + except logger.AggrescanError as custom_error: + _cleanup(a) + custom_error.generate_error_file() + logger.exit_program(module_name=custom_error.module_name, + msg=custom_error.logger_msg, + traceback=None, + exc=custom_error) + + except Exception as e: + _cleanup(a) + logger.record_exception(trace_stack=_tr.format_exc()) + logger.critical(module_name=_name, + msg="Unhandled Exception caught: %s." % e.message) + if logger.get_log_level() > 2: + logger.info(module_name=_name, + msg="Verbosity higher than 2 - raising the Exception to provide traceback.") + raise + else: + logger.exit_program() diff --git a/aggrescan3d/aggrescan/aggrescan_3d.py b/aggrescan3d/aggrescan/aggrescan_3d.py new file mode 100755 index 0000000000000000000000000000000000000000..3d373408501a8cb567fd8dc1041d5c0342b4535f --- /dev/null +++ b/aggrescan3d/aggrescan/aggrescan_3d.py @@ -0,0 +1,309 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +import os +import math +import csv +from . import logger + +# minimum and maximum surface exposition to be considered +min_surf = 10 +max_surf = 55 +_name = "agg3D" + + +class Residue: + def __init__(self, chain, resi, resn, coords, rsa, score_matrix, ph): + if chain == ' ': + self.chain = '-' + else: + self.chain = chain + self.resi = resi + self.resn = get_one_letter(resn) # we store it in one-letter code + self.coords = coords + self.score_matrix = score_matrix + self.agg_sup = self.calc_res_agg_fin(rsa=rsa) + self.agg_fin = 0 + self.rsa = 0 + self.ph = ph + self.const_ph_scores = { + "A": 0.66, + "N": -0.84, + "C": 1.66, + "Q": -0.87, + "G": 0, + "I": 2.75, + "L": 1.77, + "M": 1.30, + "F": 3.99, + "P": 1.69, + "S": -0.99, + "T": 0.12, + "W": 3.29, + "Y": 1.33, + "V": 1.45 + } + + self.aa_data = { + 'R': {'pKa': 12.5, "R": 0.857546950885663, "PN": 10 ** (-3.66), "PI": 10 ** (-7.38)}, + 'D': {'pKa': 3.5, "R": 0.622376926398327, "PN": 10 ** (-3.18), "PI": 10 ** (-8.54)}, + 'E': {'pKa': 4.2, 'R': 0.940369170156725, 'PN': 10 ** (-3.79), 'PI': 10 ** (-6.2)}, + 'H': {'pKa': 6.6, 'R': 0.812212007706225, 'PN': 10 ** (-4.67), 'PI': 10 ** (-5.97)}, + 'K': {'pKa': 10.5, 'R': 0.9093172437, 'PN': 10 ** (-2.19), 'PI': 10 ** (-6.81)}, + } + + def __str__(self): + return self.chain+self.resn + + def set_agg_fin(self, agg_dis_sum): + self.agg_fin = self.agg_sup + agg_dis_sum + + def id(self): + return self.chain+self.resn+self.resi + + def set_rsa(self, rsa): + self.rsa = rsa + self.agg_sup = self.calc_res_agg_fin(rsa=rsa) + + def calc_res_agg_fin(self, rsa): + if rsa < min_surf: + return 0 + else: + if rsa > max_surf: + rsa = max_surf + if not self.ph: + return float(self.score_matrix[self.resn]) * 0.0599 * math.exp(0.0521 * rsa) + else: + return self.calc_ph_score() * 0.0599 * math.exp(0.0521 * rsa) + + def calc_ph_score(self): + correction_value = -3.13 + try: + return self.const_ph_scores[self.resn] + except KeyError: + res_data = self.aa_data[self.resn] + term1, term2 = self.calc_terms(res_data) + corrected_1 = term1 * res_data['R'] + return (corrected_1 - term2) - correction_value + + def calc_terms(self, data): + first = math.log10(data['PN'] + (data['PI'] * 10 ** (abs(data['pKa'] - self.ph)))) + second = math.log10(1 + 10 ** (abs(data['pKa'] - self.ph))) + return first, second + + @property + def score(self): + return self.agg_fin + + +class Protein: + def __init__(self, pdb_code, residues, out_dir, max_dist): + self.name = pdb_code + self.residues = residues + self.out_dir = out_dir + self.max_dist = max_dist + + def __str__(self): + return self.name + + def add_residue(self, res): + self.residues.append(res) + + def change_res_rsa(self, res_number, res_id, rsa): + if self.residues[res_number].id() == res_id: + self.residues[res_number].set_rsa(rsa) + else: + logger.critical(module_name=_name, + msg="Error while parsing freeSasa output. Probably freeSasa failed quietly.") + logger.critical(module_name=_name, + msg="Failed to assign rsa to %s proper id is: %s " % + (res_id, self.residues[res_number].id()) + + "(ChainID, residue's one letter code, residue's ID)") + raise logger.AggrescanError("Failed to parse freeSasa output. Qutting.", + module_name=_name) + + def calc_agg_fin(self): + """Calculate the agg_dis_sum for every Residue in the Protein""" + dist_correction = -2.56 / self.max_dist + for central in self.residues: + agg_dis_sum = 0 + if not central.agg_sup == 0: + for peripheric in self.residues: + dist = get_distance(central.coords, peripheric.coords) + if dist < self.max_dist and not dist == 0: + agg_dis_sum += peripheric.agg_sup * 1.2915 * math.exp(dist_correction*dist) + central.set_agg_fin(agg_dis_sum) + + def short_summary(self): + """Return a short summarized output and identify it with a leading #""" + total_sum = 0 + maximum = 0 + minimum = 0 + pos_auc = 0 + neg_auc = 0 + prev_score = 0 + res_number = len(self.residues) + for res in self.residues: + total_sum += res.agg_fin + if res.agg_fin > maximum: + maximum = res.agg_fin + if res.agg_fin < minimum: + minimum = res.agg_fin + if res.agg_fin != 0: + if prev_score != 0: + auc = (res.agg_fin + prev_score)/2 + if auc > 0: + pos_auc += abs(auc) + else: + neg_auc += abs(auc) + prev_score = res.agg_fin + return '#' + self.name + " " + ' '.join(str("%.4f" % round(val, 4)) + for val in (total_sum, + total_sum/res_number, + maximum, + minimum, + pos_auc)) + + def long_output(self): + """Return the complete output and identify it with a leading //""" + output = "" + for res in self.residues: + output += '//' + " ".join((res.chain, res.resi, res.resn)) + " %.4f\n" % round(res.agg_fin, 4) + return output + + def out_csv(self): + """Save the complete output in a csv file""" + csv_file = os.path.join(self.out_dir, "A3D.csv") + c = csv.writer(open(csv_file, "w")) + if os.stat(csv_file).st_size == 0: + c.writerow(["protein", "chain", "residue", "residue_name", "score"]) + for res in self.residues: + c.writerow([self.name.split("/")[-1], res.chain, res.resi, res.resn, "%.4f" % round(res.agg_fin, 4)]) + + def get_residues(self): + return self.residues + + +def get_one_letter(raw): + """Return the one letter code for a residue""" + if len(raw) > 3: + aa = raw[-3:] + else: + aa = raw + + three_letters = aa.capitalize() + + conversion = {"Ala": "A", "Arg": "R", "Asn": "N", "Asp": "D", "Cys": "C", + "Glu": "E", "Gln": "Q", "Gly": "G", "His": "H", "Ile": "I", + "Leu": "L", "Lys": "K", "Met": "M", "Phe": "F", "Pro": "P", + "Ser": "S", "Thr": "T", "Trp": "W", "Tyr": "Y", "Val": "V"} + try: + one_letter = conversion[three_letters] + except KeyError: + logger.warning(module_name=_name, + msg='Could not recognize the following residue symbol: "%s"' % raw) + one_letter = None + return one_letter + + +def get_distance(a, b): + """Return the distance between two cartesian tri dimensional points""" + return math.sqrt((a[0] - b[0])**2 + + (a[1] - b[1])**2 + + (a[2] - b[2])**2) + + +def parse_matrix(filename=''): + """Parse the matrix input into a dictionary""" + with open(filename, 'r') as fh: + matdict = {} + for line in fh.readlines(): + if not line == '\n': + pair = line.strip().split(" ") + matdict[pair[0]] = pair[1] + + return matdict + + +def parse_naccess(pdb_code, work_dir, score_matrix, max_dist, ph): + """Parse the output of naccess into an object of class Protein""" + with open(os.path.join(work_dir,pdb_code) + ".rsa", "r") as fh: + rsa_dict = {line[3:8].strip() + # resn + line[8] + # chain + line[9:16].strip(): # resi + float(line[22:28].strip()) # rsa + for line in fh.readlines() + if line.startswith('RES')} + + my_protein = Protein(pdb_code=pdb_code, residues=[], out_dir=work_dir, max_dist=max_dist) + center_atom = 'CA' # atom to be considered the center of the residue + + with open(os.path.join(work_dir,pdb_code) + '.asa', 'r') as fh: + for line in fh.readlines(): + # use data only from alpha carbons + if line[12:16].strip() == center_atom: + # extract the data according to the characteristics of the pdb format + my_chain = line[21] + my_resi = line[22:29].strip() + my_resn = line[17:20].strip() + x = float(line[30:38].strip()) + y = float(line[38:46].strip()) + z = float(line[46:54].strip()) + res_id = my_resn + my_chain + my_resi + my_rsa = rsa_dict[res_id] + my_protein.add_residue(Residue(chain=my_chain, + resi=my_resi, + resn=my_resn, + coords=(x, y, z), + rsa=my_rsa, + score_matrix=score_matrix, + ph=ph)) + return my_protein + + +def parse_freesasa(pdb_code, work_dir, filename, score_matrix, max_dist, ph): + my_protein = Protein(pdb_code=pdb_code, residues=[], out_dir=work_dir, max_dist=max_dist) + residue_count = 0 + central_atom = 'CA' # atom to be considered the center of the residue + with open(os.path.join(work_dir, filename), 'r') as f: + for line in f: + if line.startswith("ATOM "): # this is the same as naccess asa file + if line[12:16].strip() == central_atom: + # extract the data according to the characteristics of the pdb format + my_chain = line[21] + my_resi = line[22:29].strip() + my_resn = line[17:20].strip() + x = float(line[30:38].strip()) + y = float(line[38:46].strip()) + z = float(line[46:54].strip()) + my_protein.add_residue(Residue(chain=my_chain, + resi=my_resi, + resn=my_resn, + coords=(x, y, z), + rsa=0, + score_matrix=score_matrix, + ph=ph)) + elif line.startswith("RES"): # equivalent to naccess rsa file + this_id = line[8] + get_one_letter(line[3:8].strip()) + line[9:16].strip() + rsa = float(line[22:28].strip()) + my_protein.change_res_rsa(res_number=residue_count, res_id=this_id, rsa=rsa) + residue_count += 1 + + return my_protein + + +def run(pdb_file='', mat_file='', max_dist='', work_dir='', naccess=False, ph=None): + score_matrix = parse_matrix(filename=mat_file) + pdb_code = pdb_file.split(".")[0] + if naccess: + my_protein = parse_naccess(pdb_code=pdb_code, work_dir=work_dir, + score_matrix=score_matrix, max_dist=max_dist, ph=ph) + else: + my_protein = parse_freesasa(pdb_code=pdb_code, work_dir=work_dir, + filename="sasa.out", score_matrix=score_matrix, max_dist=max_dist, ph=ph) + my_protein.calc_agg_fin() + my_protein.out_csv() + # short_summary = my_protein.short_summary()+"\n" + # long_summary = my_protein.long_output() + # return short_summary + long_summary + return my_protein.residues diff --git a/aggrescan3d/aggrescan/analysis.py b/aggrescan3d/aggrescan/analysis.py new file mode 100644 index 0000000000000000000000000000000000000000..9c65fb1d9b556b7fe05ae3b674a4c896ed386736 --- /dev/null +++ b/aggrescan3d/aggrescan/analysis.py @@ -0,0 +1,82 @@ +# -*- coding: utf-8 -*- + +import os +from os.path import join, abspath +from subprocess import PIPE, Popen +from pkg_resources import resource_filename +from .aggrescan_3d import run as run_aggrescan_3d +from . import logger +import platform + +_name = "Analysis" +if platform.system() == "Windows": + _bin_name = "freesasa.exe" +elif platform.system() == "Darwin": + _bin_name = "freesasa_Darwin" +else: + _bin_name = "freesasa" + + +def aggregation_analysis(config, target="input.pdb", working_dir=".", agg_work_dir=""): + """Takes Aggrescaan3D Job class config as an argument and should never change it""" + os.chdir(working_dir) # Just in case one of the programs handles abspaths poorly + if config["naccess"]: + _run_naccess(target=target, agg=agg_work_dir, naccess_dir=config["naccess"]) + else: + _run_free_sasa(target=target, agg=agg_work_dir) + residues = _run_aggrescan(target=target, working_dir=working_dir, config=config) + return residues + + +def _run_aggrescan(target, working_dir, config): + """ + Takes target pdb file, working directory for analysis + and aggrescan config dict as arguments so need the two in sync + """ + matrix_dir = resource_filename('aggrescan', join("data", "matrices", "aggrescan.mat")) + residues = run_aggrescan_3d(target, matrix_dir, config["distance"], working_dir, naccess=config["naccess"], ph=config['ph']) + # logger.to_file(filename=join(config["tmp_dir"], "input_output"), content=out, allow_err=False) + return residues + + +def _run_free_sasa(target="folded.pdb", agg=""): + sasa_dir = resource_filename('aggrescan', join("data", "freesasa-2.0.1", "src", _bin_name)) + sasa_cmd = [sasa_dir, "--resolution", "100", target, "--radii", "naccess", "--format", "pdb", "--format", "rsa"] + logger.debug(module_name="freeSasa", msg="Starting freeSasa with %s" % " ".join(sasa_cmd)) + _fname = join(agg, "ASA.error") + out, err = Popen(sasa_cmd, stdout=PIPE, stderr=PIPE).communicate() + if err: + logger.to_file(_fname, content=err) + try: + err = err.decode() + except (UnicodeDecodeError, AttributeError): + pass + for line in err.split("\n"): + if "warning" in line: + logger.critical(module_name="freeSasa", msg="Warning detected: %s" % line) + logger.critical(module_name="freeSasa", msg="Attempting to continue.") + else: + raise logger.ASAError(program_name="freeSasa", filename=_fname) + logger.to_file(filename="sasa.out", content=out, allow_err=False) + + +def _run_naccess(target="folded.pdb", agg="", naccess_dir=""): + naccess_cmd = [naccess_dir, target, "-p", "1.4", "-z", "0.05"] + logger.debug(module_name=_name, msg="running naccess program with %s" % " ".join(naccess_cmd)) + _fname = join(agg, "ASA.error") + try: + out, err = Popen(naccess_cmd, stdout=PIPE, stderr=PIPE).communicate() + except OSError: + raise logger.AggrescanError("Couldn't start the naccess program. Naccess requires csh shell to be present on the system." + " If it is present please run the program in debug mode and see if the path printed in " + "Naccess command actually contains the file.", module_name="Naccess") + if err: + logger.to_file(filename=_fname, content=err) + raise logger.ASAError(program_name="Naccess", filename=_fname) + try: + for msg in out.split("\n"): + if msg: + logger.debug(module_name="Naccess", msg=msg) + except AttributeError: + pass + diff --git a/aggrescan3d/aggrescan/auto_mutation.py b/aggrescan3d/aggrescan/auto_mutation.py new file mode 100644 index 0000000000000000000000000000000000000000..2441747f2624ed6c29ea9bea590fa4dc708b3544 --- /dev/null +++ b/aggrescan3d/aggrescan/auto_mutation.py @@ -0,0 +1,182 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +import multiprocessing as mp +from subprocess import Popen, PIPE +from collections import OrderedDict +from os.path import join, isfile +from .postProcessing import make_auto_mut_plot +import os +import re +import shutil +from . import logger + +_name = "Auto_mut" + +# Define some variables that dictate how some properties of this - maybe they get to be parameters in the future +_score_threshold = -0.2 # How high an A3D score has to be for the residue to be considered for mutation +_energy_threshold = 0.0 # When a mutation is considered "good" +_score_diff_threshold = 5 # When a mutation is considered to increase solubility +5 should accept all while 0 would + # already be qutite restrictive +_target_mutations = ["E", "K", "D", "R"] # Glutamic acid, lysine, aspartic acid, arginine + +# The slicing in this code can be hard to read so here is a short summary: +# Chain ID and residue names come as one letter shorts while the number can have more than one char +# Final mutation code is +# The auto_mutation to_exclude argument comes as +# The one that comes from A3D file comes as < Old residue> + + +def run_auto_mutation(work_dir, options, foldx_loc, distance, ph): + n_mutations = options[0] + n_processes = options[1] + to_exclude = [] # Not to worry about it even exists + if len(options) > 2: + to_exclude = options[2] + pool = mp.Pool(n_processes) + mutations, avg_score = _mutation_list(work_dir=work_dir, excluded_list=to_exclude, n_mutations=n_mutations) + if not mutations: + with open(join(work_dir, "Mutations_summary.csv"), "w") as f: # leave an empty file for the server + pass + return + pool.map(_run_job, [(i, foldx_loc, work_dir, str(distance), ph) for i in mutations]) + + _analyze_results(work_dir=work_dir, output_file="Mutations_summary.csv", mutation_list=mutations, + base_avg_score=avg_score) + _cleanup(work_dir=work_dir, mutation_list=mutations) + try: + _plots(work_dir=work_dir) + except Exception as e: # This is hopefully not needed but in case something happens the user will at least see a + # message rather than a traceback + logger.critical(module_name=_name, msg="It seems that all the mutation attempts failed or some other unexpected" + " error arisen while trying to plot the automated mutations.") + raise + + +def _mutation_list(work_dir, excluded_list, n_mutations): + scores = _parse_a3dcsv(os.path.join(work_dir, "A3D.csv")) + avg_score = sum(scores.values())/len(list(scores.values())) + mutation_list = [] + counter = 0 + for residue, value in list(scores.items()): + if value > _score_threshold and residue[1:] not in excluded_list and residue[0] not in _target_mutations \ + and value != 0: + mutation_list.extend(["%s%s%s" % (residue[0], i, residue[1:]) for i in _target_mutations]) + logger.info(module_name=_name, msg="Residue number %s from chain %s and a score of %.3f (%s) selected " + "for automated muatation" % (residue[1:-1], residue[-1], value, + _aa_dict_F[residue[0]])) + counter += 1 + if counter >= n_mutations: + break + elif value > _score_threshold and residue[1:] in excluded_list: + logger.info(module_name=_name, msg="Residue number %s from chain %s and a score of %.3f omitted " + "from automated muatation (excluded by the user)." % (residue[1:-1], residue[-1], value)) + if not mutation_list: + logger.critical(module_name=_name, msg="Couldn't find residues suitable for automated mutations (exceeding a " + "threshold of %.2f). No automated mutations performed." % _score_threshold) + return mutation_list, avg_score + + +def _parse_a3dcsv(filepath): #TODO this is done on muttiple occasions so maybe should be unified somwhere + """ + Return an OrderedDict of label:score type. The dict is sorted by score so highest is on top + """ + pattern = re.compile(r"^(.*),(.*),(.*),(.*),(.*)$", re.M) + scores = OrderedDict() + try: + with open(filepath, 'r') as f: + data = pattern.findall(f.read().replace("\r", ""))[1:] # + except IOError: + return False # The mutation likely failed this should pass the info to analyze_results + for line in data: + label = line[3] + line[2] + line[1] # One letter code + residue ID + chain ID (the mutation syntax) + aggScore = float(line[4]) + scores[label] = aggScore + scores = OrderedDict(sorted(list(scores.items()), key=lambda x: x[1], reverse=True)) + return scores + + +def _run_job(args): + """ + Run a single A3D job with a specific mutation + args go as follows: mutation code, FoldX location, main job's work dir, a3d distance argument + """ + mutation, foldx, work_dir, distance, ph = args + os.chdir(work_dir) + if ph: + cmd = ["aggrescan", "-i", "output.pdb", "-v", "4", "-w", mutation, "-m", mutation, "-f", foldx, + "--subprocess", "--distance", distance] + else: + cmd = ["aggrescan", "-i", "output.pdb", "-v", "4", "-w", mutation, "-m", mutation, "-f", foldx, + "--subprocess", "--distance", distance, "-ph", ph] + logger.info(module_name=_name, msg="Mutating residue number %s from chain %s (%s) into %s " + " " % (mutation[2:-1], mutation[-1], _aa_dict_F[mutation[0]], + _aa_dict_F[mutation[1]])) # converting letters into full names + proc = Popen(cmd, stdout=PIPE, stderr=PIPE) + proc.communicate() + if proc.returncode != 0: + logger.warning(module_name=_name, msg="Mutation %s could have failed (this can be ignored if the main program " + "reports the energy difference). Simulation log for that run should be " + "available at %s" % (mutation, + os.path.join(work_dir, mutation, "Aggrescan.error"))) + + +def _analyze_results(work_dir, output_file, mutation_list, base_avg_score): + """ + Analyze the results and select all of those that are not relevant on keeping top X mutations and return the rest + to the cleaner that will get rid of them, but keeping their scores in the output_file + """ + data = OrderedDict() + unnecessary_results = [] + for mutation in mutation_list: + scores = _parse_a3dcsv(os.path.join(work_dir, mutation, "A3D.csv")) + if not scores: + continue + with open(os.path.join(work_dir, mutation, "MutantEnergyDiff"), 'r') as f: + mutation_energy = float(f.read().split()[0]) # This should be guaranteed to work given the check above + avg_score = sum(scores.values())/len(list(scores.values())) + data[mutation] = [mutation_energy, avg_score, avg_score - base_avg_score] + if mutation_energy > _energy_threshold or avg_score - base_avg_score > _score_diff_threshold: + unnecessary_results.append(mutation) + logger.info(module_name=_name, msg="Effect of mutation residue number %s from chain %s (%s) into %s: " + "Energy difference: %.4f kcal/mol, Difference in average score from the " + "base case: %.4f" + "" % (mutation[2:-1], mutation[-1], _aa_dict_F[mutation[0]], + _aa_dict_F[mutation[1]], mutation_energy, avg_score - base_avg_score)) + data = OrderedDict(sorted(list(data.items()), key=lambda x: x[1][0])) # sort by mutation energy + with open(os.path.join(work_dir, output_file), "w") as f: + f.write("%s,%s,%s,%s\n" % ("Mutation", "EnergyDiff", "AvgScore", "AvgScoreDiff")) + for mutation, values in list(data.items()): + f.write("%s,%.4f,%.4f,%.4f\n" % (mutation, values[0], values[1], values[2])) + return unnecessary_results + + +def _cleanup(work_dir, mutation_list): + for mutation in mutation_list: + if isfile(join(work_dir, mutation, "A3D.csv")) and isfile(join(work_dir, mutation, "output.pdb")): + shutil.move(join(work_dir, mutation, "A3D.csv"), join(work_dir, "%s%s" % (mutation, ".csv"))) + shutil.move(join(work_dir, mutation, "output.pdb"), join(work_dir, "%s%s" % (mutation, ".pdb"))) + shutil.rmtree(join(work_dir, mutation)) + else: + if isfile(join(work_dir, mutation, "Aggrescan.error")): + shutil.move(join(work_dir, mutation, "Aggrescan.error"), join(work_dir, "%s%s" % (mutation, ".error"))) + shutil.rmtree(join(work_dir, mutation)) + else: + with open(join(work_dir, "%s%s" %(mutation, ".error")), "w") as f: + f.write("The mutation has failed and no error log was created during the simulation. " + "This is unexpected and if you require further assistance please contact us or leave a bug " + "report on our bitbucket at " + "https://bitbucket.org/lcbio/aggrescan3d/issues?status=new&status=open") + + +def _plots(work_dir): + make_auto_mut_plot(work_dir) + + +# This is a copy from somewhere else, maybe should put it somewhere for imports +_aa_dict_F = {'A': 'alanine', 'R': 'arginine', 'N': 'asparagine', + 'D': 'aspartic acid', 'C': 'cysteine', 'E': 'glutamic acid', + 'Q': 'glutamine', 'G': 'glycine', 'H': 'histidine', + 'I': 'isoleucine', 'L': 'leucine', 'K': 'lysine', + 'M': 'methionine', 'F': 'phenylalanine', 'P': 'proline', + 'S': 'serine', 'T': 'threonine', 'W': 'tryptophan', + 'Y': 'tyrosine', 'V': 'valine', 'X': 'unknown'} \ No newline at end of file diff --git a/aggrescan3d/aggrescan/data/buildModel.txt b/aggrescan3d/aggrescan/data/buildModel.txt new file mode 100644 index 0000000000000000000000000000000000000000..1a7b565893a7c5adbd8671d0d8255a7f6eb91646 --- /dev/null +++ b/aggrescan3d/aggrescan/data/buildModel.txt @@ -0,0 +1,3 @@ +pdb=input_Repair.pdb +command=BuildModel +mutant-file=individual_list.txt diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/INSTALL b/aggrescan3d/aggrescan/data/freesasa-2.0.1/INSTALL new file mode 100644 index 0000000000000000000000000000000000000000..a1e89e18ad20c227845f2099cb9894c799265d19 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/INSTALL @@ -0,0 +1,370 @@ +Installation Instructions +************************* + +Copyright (C) 1994-1996, 1999-2002, 2004-2011 Free Software Foundation, +Inc. + + Copying and distribution of this file, with or without modification, +are permitted in any medium without royalty provided the copyright +notice and this notice are preserved. 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Run +`configure --help' for more details. + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/Makefile b/aggrescan3d/aggrescan/data/freesasa-2.0.1/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..40052b162b951a46f91c8d6fa3d2680777eb32c2 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/Makefile @@ -0,0 +1,795 @@ +# Makefile.in generated by automake 1.15 from Makefile.am. +# Makefile. 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Copyright: Simon Mitternacht 2013-2016. + +FreeSASA is a C library and command line tool for calculating Solvent +Accessible Surface Area (SASA) of biomolecules. It is designed to be +simple to use with defaults, but allows customization of all +parameters of the calculation and provides a few different tools to +analyze the results. Python bindings are also included in the +repository. + +By default Lee & Richards' algorithm is used, but Shrake & Rupley's is +also available. Both can be parameterized to arbitrary precision, and +for high resolution versions of the algorithms, the calculations give +identical results. + +FreeSASA assigns a radius and a class to each atom. The atomic radii +are by default the _ProtOr_ radii defined by Tsai et +al. ([JMB 1999, 290: 253](http://www.ncbi.nlm.nih.gov/pubmed/10388571)) +for standard amino acids and nucleic acids, and the van der Waals +radius of the element for other atoms. Each atom is also classified as +either polar or apolar. + +Users can provide their own atomic radii and classifications via +configuration files. The input format for configuration files is +described in the +[online documentation](http://freesasa.github.io/doxygen/Config-file.html), +and the `share/` directory contains some sample configurations, +including one for the NACCESS parameters +([Hubbard & Thornton 1993](http://www.bioinf.manchester.ac.uk/naccess/)). + +Version 2.0 adds some new features and breaks a few parts of the +interface from 1.x (mainly the API), see CHANGELOG.md for detailed +information. + +Building and installing +------------------------ + +FreeSASA can be compiled and installed using the following + + ./configure + make && make install + +NB: If the source is downloaded from the git repository the +configure-script needs to be set up first using `autoreconf -i`. Users +who don't have autotools installed, can download a tarball that +includes the autogenerated scripts from http://freesasa.github.io/ or +from the latest +[GitHub-release](https://github.com/mittinatten/freesasa/releases). + +The above commands build and install the command line tool `freesasa` +(built in `src/`), the command + + freesasa -h + +gives an overview of options. To run a calculation from PDB-file input +using the defaults, simply type + + freesasa + +In addition, `make install` installs the header `freesasa.h` and the +library `libfreesasa`. If the configure script is called with the +option `--enable-python-bindings`, the Python module is also built and +installed. + +The configuration can be changed with these options: +* `--enable-python-bindings` builds Python bindings, requires Cython + 0.21 or higher. On some platforms the C library needs to be + compiled with `CFLAGS=-fPIC` to allow it to be linked to the + Python module. +* `--with-python=` specifies which python binary to use +* `--disable-json` build without support for JSON output. +* `--disable-xml` build without support for XML output. +* `--disable-threads` build without multithreaded calculations +* `--enable-doxygen` activates building of Doxygen documentation + +For developers: +* `--enable-check` enables unit-testing using the Check framework +* `--enable-gcov` adds compiler flags for measuring coverage of tests + using gcov +* `--enable-parser-generator` rebuild parser/lexer source from + Flex/Bison sources (the autogenerated code is included in the + repository, so no need to do this if you are not going to change + the parser). + +Documentation +------------- + +Enabling Doxygen builds a [full reference +manual](http://freesasa.github.io/doxygen/), documenting both CLI and +API in the folder `doc/html/doxygen/`, also available on the web at +http://freesasa.github.io/. + +After building the package, calling + + freesasa -h + +explains how the commandline tool can be used. + +Compatibility and dependencies +------------------------------ + +The program has been tested successfully with several versions of GNU +C Compiler and Clang/LLVM. The library can be built using only +standard C and GNU libraries. The standard build depends on +[json-c](https://github.com/json-c/json-c) and +[libxml2](http://xmlsoft.org/). These can be disabled by configuring +with `--disable-json` and `--disable-xml` respectively. + +Developers who want to do testing need to install the Check unit +testing framework. Building the full reference manual requires Doxygen +(version > 1.8.8). Building the Python bindings requires +Cython. Changing the selection parser and lexer requires Flex and +Bison. These build options, which add extra dependencies, are disabled +by default to simplify installation for users only interested in the +command line tool and and/or C Library. + +Citing FreeSASA +--------------- + +FreeSASA can be cited using the following publication + +* Simon Mitternacht (2016) FreeSASA: An open source C library for + solvent accessible surface area calculations. _F1000Research_ + 5:189. (doi: + [10.12688/f1000research.7931.1](http://dx.doi.org/10.12688/f1000research.7931.1)) + +The [DOI numbers from Zenodo](https://zenodo.org/badge/latestdoi/18467/mittinatten/freesasa) +can be used to cite a specific version of FreeSASA. diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/aclocal.m4 b/aggrescan3d/aggrescan/data/freesasa-2.0.1/aclocal.m4 new file mode 100644 index 0000000000000000000000000000000000000000..e758a132567c5d15d745ac3a5feb31066a2a3db0 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/aclocal.m4 @@ -0,0 +1,1465 @@ +# generated automatically by aclocal 1.15 -*- Autoconf -*- + +# Copyright (C) 1996-2014 Free Software Foundation, Inc. + +# This file is free software; the Free Software Foundation +# gives unlimited permission to copy and/or distribute it, +# with or without modifications, as long as this notice is preserved. + +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY, to the extent permitted by law; without +# even the implied warranty of MERCHANTABILITY or FITNESS FOR A +# PARTICULAR PURPOSE. + +m4_ifndef([AC_CONFIG_MACRO_DIRS], [m4_defun([_AM_CONFIG_MACRO_DIRS], [])m4_defun([AC_CONFIG_MACRO_DIRS], [_AM_CONFIG_MACRO_DIRS($@)])]) +m4_ifndef([AC_AUTOCONF_VERSION], + [m4_copy([m4_PACKAGE_VERSION], [AC_AUTOCONF_VERSION])])dnl +m4_if(m4_defn([AC_AUTOCONF_VERSION]), [2.69],, +[m4_warning([this file was generated for autoconf 2.69. +You have another version of autoconf. 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(for SysV at least) may be exceeded. +.NOEXPORT: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/check-python b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/check-python new file mode 100755 index 0000000000000000000000000000000000000000..99a2e2610c32a0dc2cfdd058f4870a7da9c44b0b --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/check-python @@ -0,0 +1,10 @@ +#!/bin/bash + +if [ ! -e "/home/olek/agroscan/aggrescan3d/freesasa-2.0.1/bindings/python/data" ]; then + ln -s /home/olek/agroscan/aggrescan3d/freesasa-2.0.1/tests/data /home/olek/agroscan/aggrescan3d/freesasa-2.0.1/bindings/python/ +fi +if [ ! -e "/home/olek/agroscan/aggrescan3d/freesasa-2.0.1/bindings/python/share" ]; then + ln -s /home/olek/agroscan/aggrescan3d/freesasa-2.0.1/share /home/olek/agroscan/aggrescan3d/freesasa-2.0.1/bindings/python/ +fi + + python/test.py diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/check-python.in b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/check-python.in new file mode 100644 index 0000000000000000000000000000000000000000..a8b18ee0b1440f56a123cbb0ab5a69c31c4ed9a8 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/check-python.in @@ -0,0 +1,10 @@ +#!/bin/bash + +if [ ! -e "@abs_top_srcdir@/bindings/python/data" ]; then + ln -s @abs_top_srcdir@/tests/data @abs_top_srcdir@/bindings/python/ +fi +if [ ! -e "@abs_top_srcdir@/bindings/python/share" ]; then + ln -s @abs_top_srcdir@/share @abs_top_srcdir@/bindings/python/ +fi + +@PYTHON@ python/test.py \ No newline at end of file diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/cfreesasa.pxd b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/cfreesasa.pxd new file mode 100644 index 0000000000000000000000000000000000000000..d69f1d7f3156001d42946b1288636a5953709e7c --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/cfreesasa.pxd @@ -0,0 +1,175 @@ +from libc.stdio cimport FILE + +cdef extern from "freesasa.h": + ctypedef enum freesasa_algorithm: + FREESASA_LEE_RICHARDS, FREESASA_SHRAKE_RUPLEY + + ctypedef enum freesasa_verbosity: + FREESASA_V_NORMAL, FREESASA_V_NOWARNINGS, FREESASA_V_SILENT, FREESASA_V_DEBUG + + ctypedef enum freesasa_atom_class: + FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_UNKNOWN + + cdef int FREESASA_SUCCESS + cdef int FREESASA_FAIL + cdef int FREESASA_WARN + + cdef int FREESASA_INCLUDE_HETATM + cdef int FREESASA_INCLUDE_HYDROGEN + cdef int FREESASA_SEPARATE_CHAINS + cdef int FREESASA_SEPARATE_MODELS + cdef int FREESASA_JOIN_MODELS + cdef int FREESASA_HALT_AT_UNKNOWN + cdef int FREESASA_SKIP_UNKNOWN + + cdef int FREESASA_MAX_SELECTION_NAME + + ctypedef struct freesasa_parameters: + freesasa_algorithm alg + double probe_radius + int shrake_rupley_n_points + int lee_richards_n_slices + int n_threads + + ctypedef struct freesasa_result: + double total + double *sasa + int n_atoms + + ctypedef struct freesasa_nodearea: + const char *name + double total + double main_chain + double side_chain + double polar + double apolar + double unknown + + ctypedef struct freesasa_classifier: + pass + + ctypedef struct freesasa_structure: + pass + + ctypedef struct freesasa_selection: + pass + + cdef extern const freesasa_parameters freesasa_default_parameters + cdef extern const freesasa_classifier freesasa_default_classifier + cdef extern const freesasa_classifier freesasa_residue_classifier + + freesasa_result* freesasa_calc_structure(const freesasa_structure *structure, + const freesasa_parameters *parameters) + + freesasa_result* freesasa_calc_coord(const double *xyz, + const double *radii, + int n, + const freesasa_parameters *parameters) + + void freesasa_result_free(freesasa_result *result) + + freesasa_classifier* freesasa_classifier_from_file(FILE *file) + + void freesasa_classifier_free(freesasa_classifier *classifier) + + int freesasa_structure_chain_residues(const freesasa_structure *structure, + char chain, + int *first, + int *last) + + double freesasa_classifier_radius(const freesasa_classifier *classifier, + const char *res_name, + const char *atom_name) + + freesasa_atom_class freesasa_classifier_class(const freesasa_classifier *classifier, + const char *res_name, + const char *atom_name) + + const char* freesasa_classifier_class2str(freesasa_atom_class the_class) + + freesasa_selection * freesasa_selection_new(const char *command, + const freesasa_structure *structure, + const freesasa_result *result) + + void freesasa_selection_free(freesasa_selection *selection) + + const char * freesasa_selection_name(const freesasa_selection* selection) + + const char * freesasa_selection_command(const freesasa_selection* selection) + + double freesasa_selection_area(const freesasa_selection* selection) + + int freesasa_selection_n_atoms(const freesasa_selection* selection) + + int freesasa_write_pdb(FILE *output, + freesasa_result *result, + const freesasa_structure *structure) + + int freesasa_per_residue_type(FILE *output, + freesasa_result *result, + const freesasa_structure *structure) + + int freesasa_per_residue(FILE *output, + freesasa_result *result, + const freesasa_structure *structure) + + int freesasa_set_verbosity(freesasa_verbosity v) + + freesasa_verbosity freesasa_get_verbosity() + + freesasa_structure* freesasa_structure_from_pdb(FILE *pdb, + const freesasa_classifier* classifier, + int options) + + freesasa_structure** freesasa_structure_array(FILE *pdb, + int *n, + const freesasa_classifier* classifier, + int options) + + freesasa_structure* freesasa_structure_new() + + int freesasa_structure_n(freesasa_structure *structure) + + void freesasa_structure_free(freesasa_structure* structure) + + const double* freesasa_structure_radius(const freesasa_structure *structure) + + void freesasa_structure_set_radius(freesasa_structure *structure, + const double *radii) + + + int freesasa_structure_add_atom(freesasa_structure *structure, + const char* atom_name, + const char* residue_name, + const char* residue_number, + char chain_label, + double x, double y, double z) + + int freesasa_structure_add_atom_wopt(freesasa_structure *structure, + const char* atom_name, + const char* residue_name, + const char* residue_number, + char chain_label, + double x, double y, double z, + const freesasa_classifier *classifier, + int options) + + const char* freesasa_structure_atom_name(const freesasa_structure *structure, + int i) + + const char* freesasa_structure_atom_res_name(const freesasa_structure *structure, + int i) + + const char* freesasa_structure_atom_res_number(const freesasa_structure *structure, + int i) + + double freesasa_structure_atom_radius(const freesasa_structure *structure, + int i) + + void freesasa_structure_atom_set_radius(const freesasa_structure *structure, + int i, + double radius) + + char freesasa_structure_atom_chain(const freesasa_structure *structure, int i) + + const double* freesasa_structure_coord_array(const freesasa_structure *structure) diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/freesasa.pyx b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/freesasa.pyx new file mode 100644 index 0000000000000000000000000000000000000000..4d36cb300340a19a2cdc5e6ec72fa69b1c749a7e --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/freesasa.pyx @@ -0,0 +1,784 @@ +## @package freesasa +# @author Simon Mitternacht +# @copyright [MIT License](md_license.html) +# +# @brief FreeSASA Python interface. +# +# A minimal program would be something like +# +# ~~~{.py} +# structure = freesasa.Structure("1abc.pdb") +# result = freesasa.calc(structure) +# print "SASA = %f" % result.totalArea() +# ~~~ +# +# See documentation of the classes and functions for how to customize behavior. +# + +from libc.stdio cimport FILE, fopen, fclose +from libc.stdlib cimport free, realloc, malloc +from libc.string cimport memcpy +from cfreesasa cimport * + +## Used to specify the algorithm by Shrake & Rupley +ShrakeRupley = 'ShrakeRupley' + +## Used to specify the algorithm by Lee & Richards +LeeRichards = 'LeeRichards' + +## Used for classification +polar = 'Polar' + +## Used for classification +apolar = 'Apolar' + +## int: Suppress all warnings and errors (used by setVerbosity()) +silent = FREESASA_V_SILENT + +## int: Suppress all warnings but not errors (used by setVerbosity()) +nowarnings = FREESASA_V_NOWARNINGS + +## int: Normal verbosity (used by setVerbosity()) +normal = FREESASA_V_NORMAL + +## int: Print debug messages (used by setVerbosity()) +debug = FREESASA_V_DEBUG + +## The default values for calculation parameters +defaultParameters = { + 'algorithm' : LeeRichards, + 'probe-radius' : freesasa_default_parameters.probe_radius, + 'n-points' : freesasa_default_parameters.shrake_rupley_n_points, + 'n-slices' : freesasa_default_parameters.lee_richards_n_slices, + 'n-threads' : freesasa_default_parameters.n_threads +} + +## Stores parameter values to be used by calculation. +# +# Wraps the C struct freesasa_parameters. +cdef class Parameters: + + cdef freesasa_parameters _c_param + ## Initializes Parameters object. + # + # @param param (dict) optional argument to specify parameter-values, modeled after + # ::defaultParameters + # @exception AssertionError invalid parameter values supplied + # @see defaultParameters + def __init__(self,param=None): + + self._c_param = freesasa_default_parameters + if param != None: + if 'algorithm' in param: self.setAlgorithm(param['algorithm']) + if 'probe-radius' in param: self.setProbeRadius(param['probe-radius']) + if 'n-points' in param: self.setNPoints(param['n-points']) + if 'n-slices' in param: self.setNSlices(param['n-slices']) + if 'n-threads' in param: self.setNThreads(param['n-threads']) + unknownKeys = [] + for key in param: + if not key in defaultParameters: + unknownKeys.append(key) + if len(unknownKeys) > 0: + raise AssertionError('Key(s): ',unknownKeys,', unknown'); + + ## Set algorithm. + # + # @param alg (str) algorithm name, only allowed values are ::ShrakeRupley and ::LeeRichards + # @exception AssertionError unknown algorithm specified + def setAlgorithm(self,alg): + if alg == ShrakeRupley: + self._c_param.alg = FREESASA_SHRAKE_RUPLEY + elif alg == LeeRichards: + self._c_param.alg = FREESASA_LEE_RICHARDS + else: + raise AssertionError("Algorithm '%s' is unknown" % alg) + + ## Get algorithm. + # + # @return Name of algorithm + def algorithm(self): + if self._c_param.alg == FREESASA_SHRAKE_RUPLEY: + return ShrakeRupley + if self._c_param.alg == FREESASA_LEE_RICHARDS: + return LeeRichards + raise Exception("No algorithm specified, shouldn't be possible") + + ## Set probe radius. + # @param r probe radius in Å (>= 0) + # @exception AssertionError r < 0 + def setProbeRadius(self,r): + assert(r >= 0) + self._c_param.probe_radius = r + + ## Get probe radius. + # @return Probe radius in Å + def probeRadius(self): + return self._c_param.probe_radius + + ## Set number of test points in Shrake & Rupley algorithm. + # @param n (int) Number of points (> 0). + # @exception AssertionError n <= 0. + def setNPoints(self,n): + assert(n > 0) + self._c_param.shrake_rupley_n_points = n + + ## Get number of test points in Shrake & Rupley algorithm. + # @return Number of points. + def nPoints(self): + return self._c_param.shrake_rupley_n_points + + ## Set the number of slices per atom in Lee & Richards algorithm. + # @param n (int) Number of slices (> 0) + # @exception AssertionError n <= 0 + def setNSlices(self,n): + assert(n> 0) + self._c_param.lee_richards_n_slices = n + + ## Get the number of slices per atom in Lee & Richards algorithm. + # @return Number of slices. + def nSlices(self): + return self._c_param.lee_richards_n_slices + + + ## Set the number of threads to use in calculations. + # @param n (int) Number of points (> 0) + # @exception AssertionError n <= 0 + def setNThreads(self,n): + assert(n>0) + self._c_param.n_threads = n + + + ## Get the number of threads to use in calculations. + # @return Number of threads. + def nThreads(self): + return self._c_param.n_threads + + # not pretty, but only way I've found to pass pointers around + def _get_address(self, size_t ptr2ptr): + cdef freesasa_parameters **p = ptr2ptr + p[0] = &self._c_param + +## Stores results from SASA calculation. +# The type of object returned by calc(), not intended to be used +# outside of that context. +# +# Wraps the C struct freesasa_result. +cdef class Result: + cdef freesasa_result* _c_result + + ## The constructor + def __cinit__ (self): + self._c_result = NULL + + ## The destructor + def __dealloc__(self): + if self._c_result is not NULL: + freesasa_result_free(self._c_result) + + ## Number of atoms in the results + # @return Number of atoms + def nAtoms(self): + if self._c_result is not NULL: + return self._c_result.n_atoms + return 0 + + + ## Total SASA. + # @return The total area in Å^2. + # @exception AssertionError If no results have been associated + # with the object + def totalArea(self): + assert(self._c_result is not NULL) + return self._c_result.total + + ## SASA for a given atom. + # @param i (int) index of atom. + # @return SASA of atom i in Å^2. + # @exception AssertionError If no results have been associated + # with the object or if index is out of bounds + def atomArea(self,i): + assert(self._c_result is not NULL) + assert(i < self._c_result.n_atoms) + return self._c_result.sasa[i] + + def _get_address(self, size_t ptr2ptr): + cdef freesasa_result **p = ptr2ptr + p[0] = self._c_result + + +## Assigns class and radius to atom by residue and atom name. +# +# Subclasses derived from Classifier can be used to define custom +# atomic radii and/or classes. Can also be initialized from a @ref +# Config-file "configuration file" with a custom classifier. +# +# Wraps a C freesasa_classifier. If initialized without arguments the +# default classifier is used. +# +# Derived classifiers should set the member purePython to True +# +# Residue names should be of the format `"ALA"`,`"ARG"`, etc. +# +# Atom names should be of the format `"CA"`, `"N"`, etc. +# +cdef class Classifier: + cdef freesasa_classifier* _c_classifier + purePython = False + + ## Constructor. + # + # If no file is provided the default classifier is used. + # + # @see @ref Config-file. + # + # @param fileName Name of file with classifier configuration. + # @exception IOError Problem opening/reading file + # @exception Exception Problem parsing provided configuration or + # initializing defaults + def __cinit__ (self,fileName=None): + cdef FILE *config + self._c_classifier = NULL + if fileName is not None: + config = fopen(fileName,'r') + if config is NULL: + raise IOError("File '%s' could not be opened." % fileName) + self._c_classifier = freesasa_classifier_from_file(config) + fclose(config) + if self._c_classifier is NULL: + raise Exception("Error parsing configuration in '%s'." % fileName) + else: + self._c_classifier = &freesasa_default_classifier + ## The destructor + def __dealloc__(self): + if self._c_classifier is not &freesasa_default_classifier: + freesasa_classifier_free(self._c_classifier) + + + # This is used internally to determine if a Classifier wraps a C + # classifier or not (necessary when generating structures) + # @return Boolean + def _isCClassifier(self): + return not self.purePython + + ## Class of atom. + # + # Depending on the configuration these classes can be + # anything, but typically they will be 'Polar' and 'Apolar'. + # Unrecognized atoms will get the class 'Unknown'. + # + # @param residueName (str) Residue name (`"ALA"`,`"ARG"`,...). + # @param atomName (str) Atom name (`"CA"`,`"C"`,...). + # @return A string describing the class + def classify(self,residueName,atomName): + classIndex = freesasa_classifier_class(self._c_classifier, residueName, atomName) + return freesasa_classifier_class2str(classIndex) + + ## Radius of atom. + # + # This allows the classifier to be used to calculate the atomic + # radii used in calculations. Unknown atoms will get a negative + # radius. + # + # @param residueName (str) Residue name (`"ALA"`, `"ARG"`, ...). + # @param atomName (str) Atom name (`"CA"`, `"C"`, ...). + # @return The radius in Å. + def radius(self,residueName,atomName): + return freesasa_classifier_radius(self._c_classifier, residueName, atomName) + + def _get_address(self, size_t ptr2ptr): + cdef freesasa_classifier **p = ptr2ptr + p[0] = self._c_classifier + +## Represents a protein structure, including its atomic radii. +# +# Initialized from PDB-file. Calculates atomic radii using default +# classifier, or custom one provided as argument to initalizer +# +# Wraps the C struct freesasa_structure. +# +# Since it is intended to be a static structure the word 'get' is +# omitted in the getter-functions. +cdef class Structure: + cdef freesasa_structure* _c_structure + ## By default ignore HETATM, Hydrogens, only use first model. For unknown atoms + # try to guess the radius, if this fails, assign radius 0 (to + # allow changing the radius later). + defaultOptions = { 'hetatm' : False, + 'hydrogen' : False, + 'join-models' : False, + 'skip-unknown' : False, + 'halt-at-unknown' : False + } + + ## Constructor + # + # If PDB file is provided, the structure will be constructed + # based on the file. If not, this simply initializes an empty + # structure and the other arguments are ignored. In this case + # atoms will have to be added manually using addAtom(). + # + # @param fileName (str) PDB file (if None empty structure generated). + # @param classifier An optional Classifier to calculate atomic + # radii, uses default if none provided + # @param options specify which atoms and models to include + # @exception IOError Problem opening/reading file. + # @exception Exception Problem parsing PDB file or calculating + # atomic radii. + # @exception Exception If option 'halt-at-unknown' selected and + # unknown atom encountered. + def __init__(self,fileName=None,classifier=None, + options = defaultOptions): + + self._c_structure = NULL + cdef freesasa_classifier *c = NULL + if classifier is None: + classifier = Classifier() + if classifier._isCClassifier(): + classifier._get_address(&c) + + if fileName is None: + self._c_structure = freesasa_structure_new() + return + cdef FILE *input + input = fopen(fileName,'r') + if input is NULL: + raise IOError("File '%s' could not be opened." % fileName) + structure_options = Structure._get_structure_options(options) + + if not classifier._isCClassifier(): # supress warnings + setVerbosity(silent) + + self._c_structure = freesasa_structure_from_pdb(input, c, structure_options) + + if not classifier._isCClassifier(): + setVerbosity(normal) + + fclose(input) + + if self._c_structure is NULL: + raise Exception("Error reading '%s'." % fileName) + + # for pure Python classifiers we use the default + # classifier above to initialize the structure and then + # reassign radii using the provided classifier here + if (not classifier._isCClassifier()): + self.setRadiiWithClassifier(classifier) + + + ## Add atom to structure. + # + # This function is meant to be used if the structure was not + # initialized from a PDB. Default radii will be assigned to each + # atom. This can be overriden by calling + # setRadiiWithClassifier() afterwards. + # + # There are no restraints on string lengths for the arguments, but + # the atom won't be added if the default classifier doesn't + # recognize the atom and also cannot deduce its element from the + # atom name. + # + # @param atomName (str) atom name (e.g. `"CA"`) + # @param residueName (str) residue name (e.g. `"ALA"`) + # @param residueNumber (str or int) residue number (e.g. `'12'`) + # or integer. Some PDBs have residue-numbers that aren't + # regular numbers. Therefore treated as a string primarily. + # @param chainLabel (str) 1-character string with chain label (e.g. 'A') + # @param x,y,z (float) coordinates + # + # @exception Exception Residue-number invalid + def addAtom(self, atomName, residueName, residueNumber, chainLabel, x, y, z): + if (type(residueNumber) is str): + resnum = residueNumber + elif (type(residueNumber) is int): + resnum = "%d" % residueNumber + else: + raise Exception("Residue-number invalid, must be either string or number") + cdef const char *label = chainLabel + ret = freesasa_structure_add_atom(self._c_structure, atomName, + residueName, resnum, label[0], + x, y, z) + assert(ret != FREESASA_FAIL) + + ## Assign radii to atoms in structure using a classifier. + # + # @param classifier A classifier to use to calculate radii + # @exception AssertionError if structure not properly initialized + def setRadiiWithClassifier(self,classifier): + assert(self._c_structure is not NULL) + n = self.nAtoms() + r = [] + for i in range(0,n): + r.append(classifier.radius(self.residueName(i), self.atomName(i))) + self.setRadii(r) + + ## Set atomic radii from an array + # @param radiusArray Array of atomic radii in Ångström, should + # have nAtoms() elements. + # @exception AssertionError if radiusArray has wrong dimension, structure + # not properly initialized, or if the array contains + # negative radii (not properly classified?) + def setRadii(self,radiusArray): + assert(self._c_structure is not NULL) + n = self.nAtoms() + assert len(radiusArray) == n + cdef double *r = malloc(sizeof(double)*n) + assert(r is not NULL) + for i in range(0,n): + r[i] = radiusArray[i] + assert(r[i] >= 0) + freesasa_structure_set_radius(self._c_structure, r) + + ## Number of atoms. + # + # @return Number of atoms + # @exception AssertionError if not properly initialized + def nAtoms(self): + assert(self._c_structure is not NULL) + return freesasa_structure_n(self._c_structure) + + ## Radius of atom. + # @param i (int) Index of atom. + # @return Radius in Å. + # @exception AssertionError if index out of bounds, object not properly initalized. + def radius(self,i): + assert(i >= 0 and i < self.nAtoms()) + assert(self._c_structure is not NULL) + cdef const double *r = freesasa_structure_radius(self._c_structure) + assert(r is not NULL) + return r[i] + + ## Set radius for a given atom + # @param atomIndex Index of atom + # @param radius Value of radius + # @exception AssertionError if index out of bounds, radius + # negative, or structure not properly initialized + def setRadius(self, atomIndex, radius): + assert(self._c_structure is not NULL) + assert(atomIndex >= 0 and atomIndex < self.nAtoms()) + assert(radius >= 0) + freesasa_structure_atom_set_radius(self._c_structure, atomIndex, radius); + + ## Get atom name + # @param i (int) Atom index. + # @return Atom name as 4-character string. + # @exception AssertionError: if index out of range or Structure not properly initialized. + def atomName(self,i): + assert(i >= 0 and i < self.nAtoms()) + assert(self._c_structure is not NULL) + return freesasa_structure_atom_name(self._c_structure,i); + + ## Get residue name of given atom. + # @param i (int) Atom index. + # @return Residue name as 3-character string. + # @exception AssertionError if index out of range or Structure not properly initialized + def residueName(self,i): + assert(i >= 0 and i < self.nAtoms()) + assert(self._c_structure is not NULL) + return freesasa_structure_atom_res_name(self._c_structure,i) + + ## Get residue number for given atom + # @param i (int) Atom index. + # @return Residue number as 4-character string + # @exception AssertionError if index out of range or Structure not properly initialized + def residueNumber(self,i): + assert(i >= 0 and i < self.nAtoms()) + assert(self._c_structure is not NULL) + return freesasa_structure_atom_res_number(self._c_structure,i); + + ## Get chain label for given atom. + # @param i (int) Atom index. + # @return Chain label as 1-character string + # @exception AssertionError if index out of range or Structure not properly initialized + def chainLabel(self,i): + assert(i >= 0 and i < self.nAtoms()) + assert(self._c_structure is not NULL) + cdef char label[2] + label[0] = freesasa_structure_atom_chain(self._c_structure,i); + label[1] = '\0' + return label + + ## Get coordinates of given atom. + # @param i (int) Atom index. + # @return array of x, y, and z coordinates + # @exception AssertionError if index out of range or Structure not properly initialized + def coord(self, i): + assert(i >= 0 and i < self.nAtoms()) + assert(self._c_structure is not NULL) + cdef const double *coord = freesasa_structure_coord_array(self._c_structure); + return [coord[3*i], coord[3*i+1], coord[3*i+2]] + + @staticmethod + def _get_structure_options(param): + options = 0 + + # check validity of options + knownOptions = {'hetatm','hydrogen','join-models','separate-models', + 'separate-chains','skip-unknown','halt-at-unknown'} + unknownOptions = [] + for key in param: + if not key in knownOptions: + unknownOptions.append(key) + if len(unknownOptions) > 0: + raise AssertionError("Option(s): ",unknownOptions," unknown."); + + # calculate bitfield + if 'hetatm' in param and param['hetatm']: + options |= FREESASA_INCLUDE_HETATM + if 'hydrogen' in param and param['hydrogen']: + options |= FREESASA_INCLUDE_HYDROGEN + if 'join-models' in param and param['join-models']: + options |= FREESASA_JOIN_MODELS + if 'separate-models' in param and param['separate-models']: + options |= FREESASA_SEPARATE_MODELS + if 'separate-chains' in param and param['separate-chains']: + options |= FREESASA_SEPARATE_CHAINS + if 'skip-unknown' in param and param['skip-unknown']: + options |= FREESASA_SKIP_UNKNOWN + if 'halt-at-unknown' in param and param['halt-at-unknown']: + options |= FREESASA_HALT_AT_UNKNOWN + return options + + def _get_address(self, size_t ptr2ptr): + cdef freesasa_structure **p = ptr2ptr + p[0] = self._c_structure + + def _set_address(self, size_t ptr2ptr): + cdef freesasa_structure **p = ptr2ptr + self._c_structure = p[0] + + ## The destructor + def __dealloc__(self): + if self._c_structure is not NULL: + freesasa_structure_free(self._c_structure) + +## Default options for structureArray. +# Defined separately for Doxygen's sake. +defaultStructureArrayOptions = { + 'hetatm' : False, + 'hydrogen' : False, + 'separate-chains' : True, + 'separate-models' : False +} + +## Create array of structures from PDB file. +# +# Split PDB file into several structures by either by treating +# chains separately, by treating each MODEL as a separate +# structure, or both. +# +# @param fileName (str) The PDB file. +# @param options (dict) Specification for how to read the PDB-file +# (see def value for options). +# @param classifier: Classifier to assign atoms radii, default is used +# if none specified. +# @exception AssertionError if fileName is None +# @exception AssertionError if an option value is not recognized +# @exception AssertionError if neither of the options 'separate-chains' +# and 'separate-models' are specified. +# @exception IOError if can't open file +# @exception Exception: if there are problems parsing the input +# @return An array of Structures +def structureArray(fileName, + options = defaultStructureArrayOptions, + classifier = None): + assert fileName is not None + # we need to have at least one of these + assert(('separate-chains' in options and options['separate-chains'] is True) + or ('separate-models' in options and options['separate-models'] is True)) + structure_options = Structure._get_structure_options(options) + cdef FILE *input + input = fopen(fileName,'r') + if input is NULL: + raise IOError("File '%s' could not be opened." % fileName) + cdef int n; + cdef freesasa_structure** sArray = freesasa_structure_array(input,&n,NULL,structure_options) + fclose(input) + if sArray is NULL: + raise Exception("Problems reading structures in '%s'." % fileName) + structures = [] + for i in range(0,n): + structures.append(Structure()) + structures[-1]._set_address( &sArray[i]) + if classifier is not None: + structures[-1].setRadiiWithClassifier(classifier) + free(sArray) + return structures + + +## Calculate SASA of Structure +# @param structure Structure to be used +# @param parameters Parameters to use (if not specified defaults are used) +# @return A Result object +# @exception Exception: something went wrong in calculation (see C library error messages) +def calc(structure,parameters=None): + cdef const freesasa_parameters *p = NULL + cdef const freesasa_structure *s = NULL + if parameters is not None: parameters._get_address(&p) + structure._get_address(&s) + result = Result() + result._c_result = freesasa_calc_structure(s,p) + if result._c_result is NULL: + raise Exception("Error calculating SASA.") + return result + +## Calculate SASA for a set of coordinates and radii +# @param coord list of size 3*N with atomic coordinates (x1, y1, z1, +# x2, y2, z2, ..., x_N, y_N, z_N'. +# @param radii array of size N with atomic radii (r_1, r_2, ..., r_N) +# @param Parameters to use (if not specified, defaults are used) +# @exception AssertionError: mismatched array-sizes +# @exception Exception: Out of memory +# @exception Exception: something went wrong in calculation (see C library error messages) +def calcCoord(coord, radii, parameters=None): + assert(len(coord) == 3*len(radii)) + + cdef const freesasa_parameters *p = NULL + cdef double *c = malloc(len(coord)*sizeof(double)) + cdef double *r = malloc(len(radii)*sizeof(double)) + if c is NULL or r is NULL: + raise Exception("Memory allocation error") + + for i in xrange(len(coord)): + c[i] = coord[i] + for i in xrange(len(radii)): + r[i] = radii[i] + + if parameters is not None: parameters._get_address(&p) + + result = Result() + result._c_result = freesasa_calc_coord(c, r, len(radii), p) + + if result._c_result is NULL: + raise Exception("Error calculating SASA.") + + free(c) + free(r) + + return result + +## Break SASA result down into classes. +# @param result Result from sasa calculation. +# @param structure Structure used in calculation. +# @param classifier Classifier (if not specified default is used). +# @return Dictionary with names of classes as keys and their SASA values as values. +# @exception Exception: Problems with classification, see C library error messages +# (or Python exceptions if run with derived classifier). +def classifyResults(result,structure,classifier=None): + if classifier is None: + classifier = Classifier() + ret = dict() + for i in range(0,structure.nAtoms()): + name = classifier.classify(structure.residueName(i),structure.atomName(i)) + if name not in ret: + ret[name] = 0 + ret[name] += result.atomArea(i) + return ret + +## Sum SASA result over a selection of atoms +# @param commands A list of commands with selections using Pymol +# syntax, e.g. `"s1, resn ala+arg"` or `"s2, chain A and resi 1-5"` +# (see @ref Selection). +# @param structure A Structure. +# @param result Result from sasa calculation on structure. +# @return Dictionary with names of selections (`"s1"`,`"s2"`,...) as +# keys, and the corresponding SASA values as values. +# @exception Exception: Parser failed (typically syntax error), see +# library error messages. +def selectArea(commands, structure, result): + cdef freesasa_structure *s + cdef freesasa_result *r + cdef freesasa_selection *selection + structure._get_address( &s) + result._get_address( &r) + value = dict() + for cmd in commands: + selection = freesasa_selection_new(cmd, s, r) + if selection == NULL: + raise Exception("Error parsing '%s'" % cmd) + value[freesasa_selection_name(selection)] = freesasa_selection_area(selection) + freesasa_selection_free(selection) + return value + +## Set global verbosity +# @param verbosity Can have values freesasa.silent, freesasa.nowarnings or freesasa.normal +# @exception AssertionError if verbosity has illegal value +def setVerbosity(verbosity): + assert(verbosity in [silent, nowarnings, normal]) + freesasa_set_verbosity(verbosity) + + +## Get global verbosity +# @return Verbosity (freesasa.silent, freesasa.nowarnings or freesasa.normal) +def getVerbosity(): + return freesasa_get_verbosity() + +## Create a freesasa structure from a Bio.PDB structure +# +# @remark Experimental, not thorougly tested yet +# +# @param bioPDBStructure a Bio.PDB structure +# @param classifier an optional classifier to specify atomic radii +# @param options Options supported are 'hetatm', 'skip-unknown' and 'halt-at-unknown' +# @return a freesasa.Structure +# +# @exception Exception if option 'halt-at-unknown' is selected and +# unknown atoms are encountered. Passes on exceptions from +# Structure.addAtom() and +# Structure.setRadiiWithClassifier(). +def structureFromBioPDB(bioPDBStructure, classifier=None, options = Structure.defaultOptions): + structure = Structure() + if (classifier is None): + classifier = Classifier() + optbitfield = Structure._get_structure_options(options) + + atoms = bioPDBStructure.get_atoms() + + for a in atoms: + r = a.get_parent() + hetflag, resseq, icode = r.get_id() + + if (hetflag is not ' ' and not (optbitfield & FREESASA_INCLUDE_HETATM)): + continue + + c = r.get_parent() + v = a.get_vector() + + if (classifier.classify(r.get_resname(), a.get_fullname()) is 'Unknown'): + if (optbitfield & FREESASA_SKIP_UNKNOWN): + continue + if (optbitfield & FREESASA_HALT_AT_UNKNOWN): + raise Exception("Halting at unknown atom") + + structure.addAtom(a.get_fullname(), r.get_resname(), resseq, c.get_id(), + v[0], v[1], v[2]) + + structure.setRadiiWithClassifier(classifier) + return structure + +## Calc SASA from Bio.PDB structure +# +# Usage +# +# result, sasa_classes = calcBioPDB(structure, ...) +# +# @remark Experimental, not thorougly tested yet +# +# @param bioPDBStructure A Bio.PDB structure +# @param parameters A freesasa.Paremeters object +# @param classifier A freesasa.Classifier object +# @param options Options supported are 'hetatm', 'skip-unknown' and 'halt-at-unknown' +# +# @return A freesasa.Result object and a dictionary with classes +# defined by the classifier and associated areas +# +# @exception Exception if unknown atom is encountered and the option +# 'halt-at-unknown' is active. Passes on exceptions from +# calc(), classifyResults() and structureFromBioPDB(). +def calcBioPDB(bioPDBStructure, parameters = Parameters(), + classifier = None, options = Structure.defaultOptions): + structure = structureFromBioPDB(bioPDBStructure, classifier, options) + result = calc(structure, parameters) + sasa_classes = classifyResults(result, structure, classifier) + return result, sasa_classes + + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/setup.py b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/setup.py new file mode 100644 index 0000000000000000000000000000000000000000..e7ef987ccbf4d7d435fcd6c9f1b56e2a93fe478b --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/setup.py @@ -0,0 +1,27 @@ +from distutils.core import setup +from distutils.extension import Extension +from Cython.Build import cythonize + +lib = [] +lib.extend([]); +lib.extend([]); + +extensions = [ + Extension("*", ["*.pyx"], + include_dirs = ["../../src"], + language='c', + libraries=lib, + extra_objects = ["../../src/libfreesasa.a"], + extra_compile_args = ["-w"] + ) +] + +setup( + name='FreeSASA', + description='Calculate solvent accessible surface areas of proteins', + version= '2.0.1', + author='Simon Mitternacht', + url='http://freesasa.github.io/', + license='MIT', + ext_modules = cythonize(extensions) +) diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/setup.py.in b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/setup.py.in new file mode 100644 index 0000000000000000000000000000000000000000..e7354b56aecfea69ed58d12ec76d81afb971ac34 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/setup.py.in @@ -0,0 +1,27 @@ +from distutils.core import setup +from distutils.extension import Extension +from Cython.Build import cythonize + +lib = [@JSONC_FOR_PY_BINDINGS@] +lib.extend([@CHECK_FOR_PY_BINDINGS@]); +lib.extend([@LIBXML_FOR_PY_BINDINGS@]); + +extensions = [ + Extension("*", ["*.pyx"], + include_dirs = ["../../src"], + language='c', + libraries=lib, + extra_objects = ["../../src/libfreesasa.a"], + extra_compile_args = ["-w"] + ) +] + +setup( + name='FreeSASA', + description='Calculate solvent accessible surface areas of proteins', + version= '@PACKAGE_VERSION@', + author='Simon Mitternacht', + url='http://freesasa.github.io/', + license='MIT', + ext_modules = cythonize(extensions) +) diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/test.py b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/test.py new file mode 100644 index 0000000000000000000000000000000000000000..475c6fab01d6f491108d25c31d8f79d5bb7c0db9 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/bindings/python/test.py @@ -0,0 +1,322 @@ +from freesasa import * +import unittest +import math +import os +from exceptions import Exception + +# this class tests using derived classes to create custom Classifiers +class DerivedClassifier(Classifier): + purePython = True + + def classify(self,residueName,atomName): + return 'bla' + + def radius(self,residueName,atomName): + return 10 + +class FreeSASATestCase(unittest.TestCase): + def testParameters(self): + d = defaultParameters + p = Parameters() + self.assertTrue(p.algorithm() == LeeRichards) + self.assertTrue(p.algorithm() == d['algorithm']) + self.assertTrue(p.probeRadius() == d['probe-radius']) + self.assertTrue(p.nPoints() == d['n-points']) + self.assertTrue(p.nSlices() == d['n-slices']) + self.assertTrue(p.nThreads() == d['n-threads']) + self.assertRaises(AssertionError,lambda: Parameters({'not-an-option' : 1})) + self.assertRaises(AssertionError,lambda: Parameters({'n-slices' : 50, 'not-an-option' : 1})) + self.assertRaises(AssertionError,lambda: Parameters({'not-an-option' : 50, 'also-not-an-option' : 1})) + + p.setAlgorithm(ShrakeRupley) + self.assertTrue(p.algorithm() == ShrakeRupley) + p.setAlgorithm(LeeRichards) + self.assertTrue(p.algorithm() == LeeRichards) + self.assertRaises(AssertionError,lambda: p.setAlgorithm(-10)) + + p.setProbeRadius(1.5) + self.assertTrue(p.probeRadius() == 1.5) + self.assertRaises(AssertionError,lambda: p.setProbeRadius(-1)) + + p.setNPoints(20) + self.assertTrue(p.nPoints() == 20) + self.assertRaises(AssertionError,lambda: p.setNPoints(0)) + + p.setNSlices(10) + self.assertTrue(p.nSlices() == 10) + self.assertRaises(AssertionError,lambda: p.setNSlices(0)) + + p.setNThreads(2) + self.assertTrue(p.nThreads() == 2) + self.assertRaises(AssertionError, lambda: p.setNThreads(0)) + + def testResult(self): + r = Result() + self.assertRaises(AssertionError,lambda: r.totalArea()) + self.assertRaises(AssertionError,lambda: r.atomArea(0)) + + def testClassifier(self): + c = Classifier() + self.assertTrue(c._isCClassifier()) + self.assertTrue(c.classify("ALA"," CB ") == apolar) + self.assertTrue(c.classify("ARG"," NH1") == polar) + self.assertTrue(c.radius("ALA"," CB ") == 1.88) + + setVerbosity(silent) + self.assertRaises(Exception,lambda: Classifier("data/err.config")) + self.assertRaises(IOError,lambda: Classifier("")) + setVerbosity(normal) + + c = Classifier("data/test.config") + self.assertTrue(c.classify("AA","aa") == "Polar") + self.assertTrue(c.classify("BB","bb") == "Apolar") + self.assertTrue(c.radius("AA","aa") == 1.0) + self.assertTrue(c.radius("BB","bb") == 2.0) + + c = Classifier("share/oons.config") + self.assertTrue(c.radius("ALA"," CB ") == 2.00) + + c = DerivedClassifier() + self.assertTrue(not c._isCClassifier()) + self.assertTrue(c.radius("ALA"," CB ") == 10) + self.assertTrue(c.radius("ABCDEFG","HIJKLMNO") == 10) + self.assertTrue(c.classify("ABCDEFG","HIJKLMNO") == "bla") + + def testStructure(self): + self.assertRaises(IOError,lambda: Structure("xyz#$%")) + setVerbosity(silent) + # test any file that's not a PDB file + self.assertRaises(Exception,lambda: Structure("data/err.config")) + self.assertRaises(Exception,lambda: Structure("data/empty.pdb")) + self.assertRaises(Exception,lambda: Structure("data/empty_model.pdb")) + setVerbosity(normal) + + s = Structure("data/1ubq.pdb") + self.assertTrue(s.nAtoms() == 602) + self.assertTrue(s.radius(1) == 1.88) + self.assertTrue(s.chainLabel(1) == 'A') + self.assertTrue(s.atomName(1) == ' CA ') + self.assertTrue(s.residueName(1) == 'MET') + self.assertTrue(s.residueNumber(1) == ' 1') + + s2 = Structure("data/1ubq.pdb",Classifier("share/oons.config")) + self.assertTrue(s.nAtoms() == 602) + self.assertTrue(math.fabs(s2.radius(1) - 2.0) < 1e-5) + + s2 = Structure("data/1ubq.pdb",Classifier("share/protor.config")) + for i in range (0,601): + self.assertTrue(math.fabs(s.radius(i)- s2.radius(i)) < 1e-5) + + self.assertRaises(Exception,lambda: Structure("data/1ubq.pdb","data/err.config")) + + s = Structure() + s.addAtom(' CA ','ALA',' 1','A',1,1,1) + self.assertTrue(s.nAtoms() == 1) + self.assertTrue(s.atomName(0) == ' CA ') + self.assertTrue(s.residueName(0) == 'ALA') + self.assertTrue(s.residueNumber(0) == ' 1') + self.assertTrue(s.chainLabel(0) == 'A') + self.assertTrue(s.nAtoms() == 1) + x, y, z = s.coord(0) + self.assertTrue(x == 1 and y ==1 and z ==1) + s.addAtom(' CB ','ALA',2,'A',2,1,1) + self.assertTrue(s.nAtoms() == 2) + self.assertTrue(s.residueNumber(1) == '2') + + self.assertRaises(AssertionError, lambda: s.atomName(3)) + self.assertRaises(AssertionError, lambda: s.residueName(3)) + self.assertRaises(AssertionError, lambda: s.residueNumber(3)) + self.assertRaises(AssertionError, lambda: s.chainLabel(3)) + self.assertRaises(AssertionError, lambda: s.coord(3)) + self.assertRaises(AssertionError, lambda: s.radius(3)) + + s.setRadiiWithClassifier(Classifier()) + self.assertTrue(s.radius(0) == 1.88) + self.assertTrue(s.radius(1) == 1.88) + + s.setRadiiWithClassifier(DerivedClassifier()) + self.assertTrue(s.radius(0) == s.radius(1) == 10.0) + + s.setRadii([1.0,3.0]) + self.assertTrue(s.radius(0) == 1.0) + self.assertTrue(s.radius(1) == 3.0) + + s.setRadius(0, 10.0) + self.assertTrue(s.radius(0) == 10.0); + + self.assertRaises(AssertionError,lambda: s.setRadius(2,10)); + self.assertRaises(AssertionError,lambda: s.setRadii([1])) + self.assertRaises(AssertionError,lambda: s.setRadii([1,2,3])) + + self.assertRaises(AssertionError,lambda: s.atomName(2)) + self.assertRaises(AssertionError,lambda: s.residueName(2)) + self.assertRaises(AssertionError,lambda: s.residueNumber(2)) + self.assertRaises(AssertionError,lambda: s.chainLabel(2)) + + setVerbosity(nowarnings) + s = Structure("data/1d3z.pdb",None,{'hydrogen' : True}) + self.assertTrue(s.nAtoms() == 1231) + + s = Structure("data/1d3z.pdb",None,{'hydrogen' : True, 'join-models' : True}) + self.assertTrue(s.nAtoms() == 12310) + + s = Structure("data/1ubq.pdb",None,{'hetatm' : True}) + self.assertTrue(s.nAtoms() == 660) + + s = Structure("data/1d3z.pdb",None,{'hydrogen' : True, 'skip-unknown' : True}) + self.assertTrue(s.nAtoms() == 602) + + setVerbosity(silent) + self.assertRaises(Exception, lambda : Structure("data/1d3z.pdb",None,{'hydrogen' : True, 'halt-at-unknown' : True})) + setVerbosity(normal) + + def testStructureArray(self): + # default separates chains, only uses first model (129 atoms per chain) + ss = structureArray("data/2jo4.pdb") + self.assertTrue(len(ss) == 4) + for s in ss: + self.assertTrue(s.nAtoms() == 129) + + # include all models, separate chains, and include hydrogen and hetatm (286 atoms per chain) + setVerbosity(nowarnings) + ss = structureArray("data/2jo4.pdb",{'separate-models' : True, + 'hydrogen' : True, + 'hetatm' : True, + 'separate-chains' : True}) + self.assertTrue(len(ss) == 4*10) + for s in ss: + self.assertTrue(s.nAtoms() == 286) + + # include all models, and include hydrogen and hetatm (286 atoms per chain) + ss = structureArray("data/2jo4.pdb",{'separate-models' : True, + 'hydrogen' : True, + 'hetatm' : True}) + self.assertTrue(len(ss) == 10) + for s in ss: + self.assertTrue(s.nAtoms() == 286*4) + setVerbosity(normal) + + # check that the structures initialized this way can be used for calculations + ss = structureArray("data/1ubq.pdb") + self.assertTrue(len(ss) == 1) + self.assertTrue(ss[0].nAtoms() == 602) + result = calc(ss[0],Parameters({'algorithm' : ShrakeRupley})) + self.assertTrue(math.fabs(result.totalArea() - 4834.716265) < 1e-5) + + # Test exceptions + setVerbosity(silent) + self.assertRaises(AssertionError,lambda: structureArray(None)) + self.assertRaises(IOError,lambda: structureArray("")) + self.assertRaises(Exception,lambda: structureArray("data/err.config")) + self.assertRaises(AssertionError,lambda: structureArray("data/2jo4.pdb",{'not-an-option' : True})) + self.assertRaises(AssertionError, + lambda: structureArray("data/2jo4.pdb", + {'not-an-option' : True, 'hydrogen' : True})) + self.assertRaises(AssertionError, + lambda: structureArray("data/2jo4.pdb", + {'hydrogen' : True})) + setVerbosity(normal) + + def testCalc(self): + # test default settings + structure = Structure("data/1ubq.pdb") + result = calc(structure,Parameters({'algorithm' : ShrakeRupley})) + self.assertTrue(math.fabs(result.totalArea() - 4834.716265) < 1e-5) + sasa_classes = classifyResults(result,structure) + self.assertTrue(math.fabs(sasa_classes['Polar'] - 2515.821238) < 1e-5) + self.assertTrue(math.fabs(sasa_classes['Apolar'] - 2318.895027) < 1e-5) + + # test L&R + result = calc(structure,Parameters({'algorithm' : LeeRichards, 'n-slices' : 20})) + sasa_classes = classifyResults(result,structure) + self.assertTrue(math.fabs(result.totalArea() - 4804.055641) < 1e-5) + self.assertTrue(math.fabs(sasa_classes['Polar'] - 2504.217302) < 1e-5) + self.assertTrue(math.fabs(sasa_classes['Apolar'] - 2299.838339) < 1e-5) + + # test extending Classifier with derived class + sasa_classes = classifyResults(result,structure,DerivedClassifier()) + self.assertTrue(math.fabs(sasa_classes['bla'] - 4804.055641) < 1e-5) + + ## test calculating with user-defined classifier ## + classifier = Classifier("share/oons.config") + # classifier passed to assign user-defined radii, could also have used setRadiiWithClassifier() + structure = Structure("data/1ubq.pdb",classifier) + result = calc(structure,Parameters({'algorithm' : ShrakeRupley})) + self.assertTrue(math.fabs(result.totalArea() - 4779.5109924) < 1e-5) + sasa_classes = classifyResults(result,structure,classifier) # classifier passed to get user-classes + self.assertTrue(math.fabs(sasa_classes['Polar'] - 2236.9298941) < 1e-5) + self.assertTrue(math.fabs(sasa_classes['Apolar'] - 2542.5810983) < 1e-5) + + def testCalcCoord(self): + # one unit sphere + radii = [1] + coord = [0,0,0] + parameters = Parameters() + parameters.setNSlices(5000) + parameters.setProbeRadius(0) + result = calcCoord(coord, radii, parameters) + self.assertTrue(math.fabs(result.totalArea() - 4*math.pi) < 1e-3) + + # two separate unit spheres + radii = [1,1] + coord = [0,0,0, 4,4,4] + result = calcCoord(coord, radii, parameters) + self.assertTrue(math.fabs(result.totalArea() - 2*4*math.pi) < 1e-3) + + self.assertRaises(AssertionError, + lambda: calcCoord(radii, radii)) + + def testSelectArea(self): + structure = Structure("data/1ubq.pdb") + result = calc(structure,Parameters({'algorithm' : ShrakeRupley})) + # will only test that this gets through to the C interface, + # extensive checking of the parser is done in the C unit tests + selections = selectArea(('s1, resn ala','s2, resi 1'),structure,result) + self.assertTrue(math.fabs(selections['s1'] - 118.35) < 0.1) + self.assertTrue(math.fabs(selections['s2'] - 50.77) < 0.1) + + def testBioPDB(self): + try: + from Bio.PDB import PDBParser + except ImportError: + print("Can't import Bio.PDB, tests skipped") + pass + else: + parser = PDBParser() + bp_structure = parser.get_structure("Ubiquitin","data/1ubq.pdb") + s1 = structureFromBioPDB(bp_structure) + s2 = Structure("data/1ubq.pdb") + self.assertTrue(s1.nAtoms() == s2.nAtoms()) + + for i in range(0, s2.nAtoms()): + self.assertTrue(s1.radius(i) == s2.radius(i)) + # there can be tiny errors here + self.assertTrue(math.fabs(s1.coord(i)[0] - s2.coord(i)[0]) < 1e-5) + self.assertTrue(math.fabs(s1.coord(i)[1] - s2.coord(i)[1]) < 1e-5) + self.assertTrue(math.fabs(s1.coord(i)[2] - s2.coord(i)[2]) < 1e-5) + + # because Bio.PDB structures will have slightly different + # coordinates (due to rounding errors) we set the + # tolerance as high as 1e-3 + result = calc(s1, Parameters({'algorithm' : LeeRichards, 'n-slices' : 20})) + print(result.totalArea()) + self.assertTrue(math.fabs(result.totalArea() - 4804.055641) < 1e-3) + sasa_classes = classifyResults(result, s1) + self.assertTrue(math.fabs(sasa_classes['Polar'] - 2504.217302) < 1e-3) + self.assertTrue(math.fabs(sasa_classes['Apolar'] - 2299.838339) < 1e-3) + + result, sasa_classes = calcBioPDB(bp_structure, Parameters({'algorithm' : ShrakeRupley})) + self.assertTrue(math.fabs(result.totalArea() - 4834.716265) < 1e-3) + self.assertTrue(math.fabs(sasa_classes['Polar'] - 2515.821238) < 1e-3) + self.assertTrue(math.fabs(sasa_classes['Apolar'] - 2318.895027) < 1e-3) + print(result.totalArea()) + + +if __name__ == '__main__': + # make sure we're in the right directory (if script is called from + # outside the directory) + abspath = os.path.abspath(__file__) + dirname = os.path.dirname(abspath) + os.chdir(dirname) + unittest.main() + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/compile b/aggrescan3d/aggrescan/data/freesasa-2.0.1/compile new file mode 100755 index 0000000000000000000000000000000000000000..531136b068ef00e23d38429e6ee9a57d581a0870 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/compile @@ -0,0 +1,347 @@ +#! /bin/sh +# Wrapper for compilers which do not understand '-c -o'. + +scriptversion=2012-10-14.11; # UTC + +# Copyright (C) 1999-2013 Free Software Foundation, Inc. +# Written by Tom Tromey . +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation; either version 2, or (at your option) +# any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . + +# As a special exception to the GNU General Public License, if you +# distribute this file as part of a program that contains a +# configuration script generated by Autoconf, you may include it under +# the same distribution terms that you use for the rest of that program. + +# This file is maintained in Automake, please report +# bugs to or send patches to +# . + +nl=' +' + +# We need space, tab and new line, in precisely that order. Quoting is +# there to prevent tools from complaining about whitespace usage. +IFS=" "" $nl" + +file_conv= + +# func_file_conv build_file lazy +# Convert a $build file to $host form and store it in $file +# Currently only supports Windows hosts. If the determined conversion +# type is listed in (the comma separated) LAZY, no conversion will +# take place. +func_file_conv () +{ + file=$1 + case $file in + / | /[!/]*) # absolute file, and not a UNC file + if test -z "$file_conv"; then + # lazily determine how to convert abs files + case `uname -s` in + MINGW*) + file_conv=mingw + ;; + CYGWIN*) + file_conv=cygwin + ;; + *) + file_conv=wine + ;; + esac + fi + case $file_conv/,$2, in + *,$file_conv,*) + ;; + mingw/*) + file=`cmd //C echo "$file " | sed -e 's/"\(.*\) " *$/\1/'` + ;; + cygwin/*) + file=`cygpath -m "$file" || echo "$file"` + ;; + wine/*) + file=`winepath -w "$file" || echo "$file"` + ;; + esac + ;; + esac +} + +# func_cl_dashL linkdir +# Make cl look for libraries in LINKDIR +func_cl_dashL () +{ + func_file_conv "$1" + if test -z "$lib_path"; then + lib_path=$file + else + lib_path="$lib_path;$file" + fi + linker_opts="$linker_opts -LIBPATH:$file" +} + +# func_cl_dashl library +# Do a library search-path lookup for cl +func_cl_dashl () +{ + lib=$1 + found=no + save_IFS=$IFS + IFS=';' + for dir in $lib_path $LIB + do + IFS=$save_IFS + if $shared && test -f "$dir/$lib.dll.lib"; then + found=yes + lib=$dir/$lib.dll.lib + break + fi + if test -f "$dir/$lib.lib"; then + found=yes + lib=$dir/$lib.lib + break + fi + if test -f "$dir/lib$lib.a"; then + found=yes + lib=$dir/lib$lib.a + break + fi + done + IFS=$save_IFS + + if test "$found" != yes; then + lib=$lib.lib + fi +} + +# func_cl_wrapper cl arg... +# Adjust compile command to suit cl +func_cl_wrapper () +{ + # Assume a capable shell + lib_path= + shared=: + linker_opts= + for arg + do + if test -n "$eat"; then + eat= + else + case $1 in + -o) + # configure might choose to run compile as 'compile cc -o foo foo.c'. + eat=1 + case $2 in + *.o | *.[oO][bB][jJ]) + func_file_conv "$2" + set x "$@" -Fo"$file" + shift + ;; + *) + func_file_conv "$2" + set x "$@" -Fe"$file" + shift + ;; + esac + ;; + -I) + eat=1 + func_file_conv "$2" mingw + set x "$@" -I"$file" + shift + ;; + -I*) + func_file_conv "${1#-I}" mingw + set x "$@" -I"$file" + shift + ;; + -l) + eat=1 + func_cl_dashl "$2" + set x "$@" "$lib" + shift + ;; + -l*) + func_cl_dashl "${1#-l}" + set x "$@" "$lib" + shift + ;; + -L) + eat=1 + func_cl_dashL "$2" + ;; + -L*) + func_cl_dashL "${1#-L}" + ;; + -static) + shared=false + ;; + -Wl,*) + arg=${1#-Wl,} + save_ifs="$IFS"; IFS=',' + for flag in $arg; do + IFS="$save_ifs" + linker_opts="$linker_opts $flag" + done + IFS="$save_ifs" + ;; + -Xlinker) + eat=1 + linker_opts="$linker_opts $2" + ;; + -*) + set x "$@" "$1" + shift + ;; + *.cc | *.CC | *.cxx | *.CXX | *.[cC]++) + func_file_conv "$1" + set x "$@" -Tp"$file" + shift + ;; + *.c | *.cpp | *.CPP | *.lib | *.LIB | *.Lib | *.OBJ | *.obj | *.[oO]) + func_file_conv "$1" mingw + set x "$@" "$file" + shift + ;; + *) + set x "$@" "$1" + shift + ;; + esac + fi + shift + done + if test -n "$linker_opts"; then + linker_opts="-link$linker_opts" + fi + exec "$@" $linker_opts + exit 1 +} + +eat= + +case $1 in + '') + echo "$0: No command. Try '$0 --help' for more information." 1>&2 + exit 1; + ;; + -h | --h*) + cat <<\EOF +Usage: compile [--help] [--version] PROGRAM [ARGS] + +Wrapper for compilers which do not understand '-c -o'. +Remove '-o dest.o' from ARGS, run PROGRAM with the remaining +arguments, and rename the output as expected. + +If you are trying to build a whole package this is not the +right script to run: please start by reading the file 'INSTALL'. + +Report bugs to . +EOF + exit $? + ;; + -v | --v*) + echo "compile $scriptversion" + exit $? + ;; + cl | *[/\\]cl | cl.exe | *[/\\]cl.exe ) + func_cl_wrapper "$@" # Doesn't return... + ;; +esac + +ofile= +cfile= + +for arg +do + if test -n "$eat"; then + eat= + else + case $1 in + -o) + # configure might choose to run compile as 'compile cc -o foo foo.c'. + # So we strip '-o arg' only if arg is an object. + eat=1 + case $2 in + *.o | *.obj) + ofile=$2 + ;; + *) + set x "$@" -o "$2" + shift + ;; + esac + ;; + *.c) + cfile=$1 + set x "$@" "$1" + shift + ;; + *) + set x "$@" "$1" + shift + ;; + esac + fi + shift +done + +if test -z "$ofile" || test -z "$cfile"; then + # If no '-o' option was seen then we might have been invoked from a + # pattern rule where we don't need one. That is ok -- this is a + # normal compilation that the losing compiler can handle. If no + # '.c' file was seen then we are probably linking. That is also + # ok. + exec "$@" +fi + +# Name of file we expect compiler to create. +cofile=`echo "$cfile" | sed 's|^.*[\\/]||; s|^[a-zA-Z]:||; s/\.c$/.o/'` + +# Create the lock directory. +# Note: use '[/\\:.-]' here to ensure that we don't use the same name +# that we are using for the .o file. Also, base the name on the expected +# object file name, since that is what matters with a parallel build. +lockdir=`echo "$cofile" | sed -e 's|[/\\:.-]|_|g'`.d +while true; do + if mkdir "$lockdir" >/dev/null 2>&1; then + break + fi + sleep 1 +done +# FIXME: race condition here if user kills between mkdir and trap. +trap "rmdir '$lockdir'; exit 1" 1 2 15 + +# Run the compile. +"$@" +ret=$? + +if test -f "$cofile"; then + test "$cofile" = "$ofile" || mv "$cofile" "$ofile" +elif test -f "${cofile}bj"; then + test "${cofile}bj" = "$ofile" || mv "${cofile}bj" "$ofile" +fi + +rmdir "$lockdir" +exit $ret + +# Local Variables: +# mode: shell-script +# sh-indentation: 2 +# eval: (add-hook 'write-file-hooks 'time-stamp) +# time-stamp-start: "scriptversion=" +# time-stamp-format: "%:y-%02m-%02d.%02H" +# time-stamp-time-zone: "UTC" +# time-stamp-end: "; # UTC" +# End: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/config.h b/aggrescan3d/aggrescan/data/freesasa-2.0.1/config.h new file mode 100644 index 0000000000000000000000000000000000000000..92606b4aa8694f4d33e16347a1ca4388421c0922 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/config.h @@ -0,0 +1,244 @@ +/* config.h. Generated from config.h.in by configure. */ +/* config.h.in. Generated from configure.ac by autoheader. */ + +/* Define to one of `_getb67', `GETB67', `getb67' for Cray-2 and Cray-YMP + systems. This function is required for `alloca.c' support on those systems. + */ +/* #undef CRAY_STACKSEG_END */ + +/* Define to 1 if using `alloca.c'. */ +/* #undef C_ALLOCA */ + +/* XML namespace */ +#define FREESASA_XMLNS "http://freesasa.github.io/" + +/* Define to 1 if you have `alloca', as a function or macro. */ +#define HAVE_ALLOCA 1 + +/* Define to 1 if you have and it should be used (not on Ultrix). + */ +#define HAVE_ALLOCA_H 1 + +/* Define to 1 if you have the header file. */ +#define HAVE_DLFCN_H 1 + +/* Define to 1 if you have the `getline' function. */ +#define HAVE_GETLINE 1 + +/* Define to 1 if you have the `getopt_long' function. */ +#define HAVE_GETOPT_LONG 1 + +/* Define to 1 if you have the header file. */ +#define HAVE_INTTYPES_H 1 + +/* Define to 1 if you have the `check' library (-lcheck). */ +/* #undef HAVE_LIBCHECK */ + +/* Define to 1 if you have the `dl' library (-ldl). */ +#define HAVE_LIBDL 1 + +/* Define to 1 if you have the `gcov' library (-lgcov). */ +/* #undef HAVE_LIBGCOV */ + +/* Define to 1 if you have the header file. */ +#define HAVE_LIBINTL_H 1 + +/* Define to 1 if you have the `m' library (-lm). */ +#define HAVE_LIBM 1 + +/* Define to 1 if you have the `pthread' library (-lpthread). */ +#define HAVE_LIBPTHREAD 1 + +/* Define to 1 if you have the `rt' library (-lrt). */ +/* #undef HAVE_LIBRT */ + +/* Define to 1 if your system has a GNU libc compatible `malloc' function, and + to 0 otherwise. */ +#define HAVE_MALLOC 1 + +/* Define to 1 if you have the header file. */ +#define HAVE_MALLOC_H 1 + +/* Define to 1 if you have the header file. */ +#define HAVE_MEMORY_H 1 + +/* Define to 1 if you have the `memset' function. */ +#define HAVE_MEMSET 1 + +/* Define to 1 if you have the `mkdir' function. */ +#define HAVE_MKDIR 1 + +/* Define to 1 if your system has a GNU libc compatible `realloc' function, + and to 0 otherwise. */ +#define HAVE_REALLOC 1 + +/* Define to 1 if you have the `sqrt' function. */ +#define HAVE_SQRT 1 + +/* Define to 1 if you have the header file. */ +#define HAVE_STDDEF_H 1 + +/* Define to 1 if you have the header file. */ +#define HAVE_STDINT_H 1 + +/* Define to 1 if you have the header file. */ +#define HAVE_STDLIB_H 1 + +/* Define to 1 if you have the `strchr' function. */ +#define HAVE_STRCHR 1 + +/* Define to 1 if you have the `strdup' function. */ +#define HAVE_STRDUP 1 + +/* Define to 1 if you have the `strerror' function. */ +#define HAVE_STRERROR 1 + +/* Define to 1 if you have the header file. */ +#define HAVE_STRINGS_H 1 + +/* Define to 1 if you have the header file. */ +#define HAVE_STRING_H 1 + +/* Define to 1 if you have the `strncasecmp' function. */ +#define HAVE_STRNCASECMP 1 + +/* Define to 1 if you have the header file. */ +#define HAVE_SYS_STAT_H 1 + +/* Define to 1 if you have the header file. */ +#define HAVE_SYS_TIME_H 1 + +/* Define to 1 if you have the header file. */ +#define HAVE_SYS_TYPES_H 1 + +/* Define to 1 if you have the header file. */ +#define HAVE_UNISTD_H 1 + +/* Project homepage */ +#define HOMEPAGE "" + +/* Name of package */ +#define PACKAGE "freesasa" + +/* Define to the address where bug reports for this package should be sent. */ +#define PACKAGE_BUGREPORT "" + +/* Define to the full name of this package. */ +#define PACKAGE_NAME "FreeSASA" + +/* Define to the full name and version of this package. */ +#define PACKAGE_STRING "FreeSASA 2.0.1" + +/* Define to the one symbol short name of this package. */ +#define PACKAGE_TARNAME "freesasa" + +/* Define to the home page for this package. */ +#define PACKAGE_URL "" + +/* Define to the version of this package. */ +#define PACKAGE_VERSION "2.0.1" + +/* Bug report string */ +#define REPORTBUG "Report bugs to " + +/* If using the C implementation of alloca, define if you know the + direction of stack growth for your system; otherwise it will be + automatically deduced at runtime. + STACK_DIRECTION > 0 => grows toward higher addresses + STACK_DIRECTION < 0 => grows toward lower addresses + STACK_DIRECTION = 0 => direction of growth unknown */ +/* #undef STACK_DIRECTION */ + +/* Define to 1 if you have the ANSI C header files. */ +#define STDC_HEADERS 1 + +/* Build with Check unit testing framework */ +#define USE_CHECK 0 + +/* Define if JSON should be included */ +#define USE_JSON 0 + +/* Define if threads should be used. */ +#define USE_THREADS 1 + +/* Define if XML should be included. */ +#define USE_XML 0 + +/* Version number of package */ +#define VERSION "2.0.1" + +/* Define to 1 if `lex' declares `yytext' as a `char *' by default, not a + `char[]'. */ +/* #undef YYTEXT_POINTER */ + +/* Define for Solaris 2.5.1 so the uint32_t typedef from , + , or is not used. If the typedef were allowed, the + #define below would cause a syntax error. */ +/* #undef _UINT32_T */ + +/* Define for Solaris 2.5.1 so the uint64_t typedef from , + , or is not used. If the typedef were allowed, the + #define below would cause a syntax error. */ +/* #undef _UINT64_T */ + +/* Define for Solaris 2.5.1 so the uint8_t typedef from , + , or is not used. If the typedef were allowed, the + #define below would cause a syntax error. */ +/* #undef _UINT8_T */ + +/* Define to `__inline__' or `__inline' if that's what the C compiler + calls it, or to nothing if 'inline' is not supported under any name. */ +#ifndef __cplusplus +/* #undef inline */ +#endif + +/* Define to the type of a signed integer type of width exactly 16 bits if + such a type exists and the standard includes do not define it. */ +/* #undef int16_t */ + +/* Define to the type of a signed integer type of width exactly 32 bits if + such a type exists and the standard includes do not define it. */ +/* #undef int32_t */ + +/* Define to the type of a signed integer type of width exactly 8 bits if such + a type exists and the standard includes do not define it. */ +/* #undef int8_t */ + +/* Define to rpl_malloc if the replacement function should be used. */ +/* #undef malloc */ + +/* Define to rpl_realloc if the replacement function should be used. */ +/* #undef realloc */ + +/* Define to the equivalent of the C99 'restrict' keyword, or to + nothing if this is not supported. Do not define if restrict is + supported directly. */ +#define restrict __restrict +/* Work around a bug in Sun C++: it does not support _Restrict or + __restrict__, even though the corresponding Sun C compiler ends up with + "#define restrict _Restrict" or "#define restrict __restrict__" in the + previous line. Perhaps some future version of Sun C++ will work with + restrict; if so, hopefully it defines __RESTRICT like Sun C does. */ +#if defined __SUNPRO_CC && !defined __RESTRICT +# define _Restrict +# define __restrict__ +#endif + +/* Define to `unsigned int' if does not define. */ +/* #undef size_t */ + +/* Define to the type of an unsigned integer type of width exactly 16 bits if + such a type exists and the standard includes do not define it. */ +/* #undef uint16_t */ + +/* Define to the type of an unsigned integer type of width exactly 32 bits if + such a type exists and the standard includes do not define it. */ +/* #undef uint32_t */ + +/* Define to the type of an unsigned integer type of width exactly 64 bits if + such a type exists and the standard includes do not define it. */ +/* #undef uint64_t */ + +/* Define to the type of an unsigned integer type of width exactly 8 bits if + such a type exists and the standard includes do not define it. */ +/* #undef uint8_t */ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/config.h.in b/aggrescan3d/aggrescan/data/freesasa-2.0.1/config.h.in new file mode 100644 index 0000000000000000000000000000000000000000..5103b18a21544b2d23578fc73cf8ba7e16136ded --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/config.h.in @@ -0,0 +1,243 @@ +/* config.h.in. Generated from configure.ac by autoheader. */ + +/* Define to one of `_getb67', `GETB67', `getb67' for Cray-2 and Cray-YMP + systems. This function is required for `alloca.c' support on those systems. + */ +#undef CRAY_STACKSEG_END + +/* Define to 1 if using `alloca.c'. */ +#undef C_ALLOCA + +/* XML namespace */ +#undef FREESASA_XMLNS + +/* Define to 1 if you have `alloca', as a function or macro. */ +#undef HAVE_ALLOCA + +/* Define to 1 if you have and it should be used (not on Ultrix). + */ +#undef HAVE_ALLOCA_H + +/* Define to 1 if you have the header file. */ +#undef HAVE_DLFCN_H + +/* Define to 1 if you have the `getline' function. */ +#undef HAVE_GETLINE + +/* Define to 1 if you have the `getopt_long' function. */ +#undef HAVE_GETOPT_LONG + +/* Define to 1 if you have the header file. */ +#undef HAVE_INTTYPES_H + +/* Define to 1 if you have the `check' library (-lcheck). */ +#undef HAVE_LIBCHECK + +/* Define to 1 if you have the `dl' library (-ldl). */ +#undef HAVE_LIBDL + +/* Define to 1 if you have the `gcov' library (-lgcov). */ +#undef HAVE_LIBGCOV + +/* Define to 1 if you have the header file. */ +#undef HAVE_LIBINTL_H + +/* Define to 1 if you have the `m' library (-lm). */ +#undef HAVE_LIBM + +/* Define to 1 if you have the `pthread' library (-lpthread). */ +#undef HAVE_LIBPTHREAD + +/* Define to 1 if you have the `rt' library (-lrt). */ +#undef HAVE_LIBRT + +/* Define to 1 if your system has a GNU libc compatible `malloc' function, and + to 0 otherwise. */ +#undef HAVE_MALLOC + +/* Define to 1 if you have the header file. */ +#undef HAVE_MALLOC_H + +/* Define to 1 if you have the header file. */ +#undef HAVE_MEMORY_H + +/* Define to 1 if you have the `memset' function. */ +#undef HAVE_MEMSET + +/* Define to 1 if you have the `mkdir' function. */ +#undef HAVE_MKDIR + +/* Define to 1 if your system has a GNU libc compatible `realloc' function, + and to 0 otherwise. */ +#undef HAVE_REALLOC + +/* Define to 1 if you have the `sqrt' function. */ +#undef HAVE_SQRT + +/* Define to 1 if you have the header file. */ +#undef HAVE_STDDEF_H + +/* Define to 1 if you have the header file. */ +#undef HAVE_STDINT_H + +/* Define to 1 if you have the header file. */ +#undef HAVE_STDLIB_H + +/* Define to 1 if you have the `strchr' function. */ +#undef HAVE_STRCHR + +/* Define to 1 if you have the `strdup' function. */ +#undef HAVE_STRDUP + +/* Define to 1 if you have the `strerror' function. */ +#undef HAVE_STRERROR + +/* Define to 1 if you have the header file. */ +#undef HAVE_STRINGS_H + +/* Define to 1 if you have the header file. */ +#undef HAVE_STRING_H + +/* Define to 1 if you have the `strncasecmp' function. */ +#undef HAVE_STRNCASECMP + +/* Define to 1 if you have the header file. */ +#undef HAVE_SYS_STAT_H + +/* Define to 1 if you have the header file. */ +#undef HAVE_SYS_TIME_H + +/* Define to 1 if you have the header file. */ +#undef HAVE_SYS_TYPES_H + +/* Define to 1 if you have the header file. */ +#undef HAVE_UNISTD_H + +/* Project homepage */ +#undef HOMEPAGE + +/* Name of package */ +#undef PACKAGE + +/* Define to the address where bug reports for this package should be sent. */ +#undef PACKAGE_BUGREPORT + +/* Define to the full name of this package. */ +#undef PACKAGE_NAME + +/* Define to the full name and version of this package. */ +#undef PACKAGE_STRING + +/* Define to the one symbol short name of this package. */ +#undef PACKAGE_TARNAME + +/* Define to the home page for this package. */ +#undef PACKAGE_URL + +/* Define to the version of this package. */ +#undef PACKAGE_VERSION + +/* Bug report string */ +#undef REPORTBUG + +/* If using the C implementation of alloca, define if you know the + direction of stack growth for your system; otherwise it will be + automatically deduced at runtime. + STACK_DIRECTION > 0 => grows toward higher addresses + STACK_DIRECTION < 0 => grows toward lower addresses + STACK_DIRECTION = 0 => direction of growth unknown */ +#undef STACK_DIRECTION + +/* Define to 1 if you have the ANSI C header files. */ +#undef STDC_HEADERS + +/* Build with Check unit testing framework */ +#undef USE_CHECK + +/* Define if JSON should be included */ +#undef USE_JSON + +/* Define if threads should be used. */ +#undef USE_THREADS + +/* Define if XML should be included. */ +#undef USE_XML + +/* Version number of package */ +#undef VERSION + +/* Define to 1 if `lex' declares `yytext' as a `char *' by default, not a + `char[]'. */ +#undef YYTEXT_POINTER + +/* Define for Solaris 2.5.1 so the uint32_t typedef from , + , or is not used. If the typedef were allowed, the + #define below would cause a syntax error. */ +#undef _UINT32_T + +/* Define for Solaris 2.5.1 so the uint64_t typedef from , + , or is not used. If the typedef were allowed, the + #define below would cause a syntax error. */ +#undef _UINT64_T + +/* Define for Solaris 2.5.1 so the uint8_t typedef from , + , or is not used. If the typedef were allowed, the + #define below would cause a syntax error. */ +#undef _UINT8_T + +/* Define to `__inline__' or `__inline' if that's what the C compiler + calls it, or to nothing if 'inline' is not supported under any name. */ +#ifndef __cplusplus +#undef inline +#endif + +/* Define to the type of a signed integer type of width exactly 16 bits if + such a type exists and the standard includes do not define it. */ +#undef int16_t + +/* Define to the type of a signed integer type of width exactly 32 bits if + such a type exists and the standard includes do not define it. */ +#undef int32_t + +/* Define to the type of a signed integer type of width exactly 8 bits if such + a type exists and the standard includes do not define it. */ +#undef int8_t + +/* Define to rpl_malloc if the replacement function should be used. */ +#undef malloc + +/* Define to rpl_realloc if the replacement function should be used. */ +#undef realloc + +/* Define to the equivalent of the C99 'restrict' keyword, or to + nothing if this is not supported. Do not define if restrict is + supported directly. */ +#undef restrict +/* Work around a bug in Sun C++: it does not support _Restrict or + __restrict__, even though the corresponding Sun C compiler ends up with + "#define restrict _Restrict" or "#define restrict __restrict__" in the + previous line. Perhaps some future version of Sun C++ will work with + restrict; if so, hopefully it defines __RESTRICT like Sun C does. */ +#if defined __SUNPRO_CC && !defined __RESTRICT +# define _Restrict +# define __restrict__ +#endif + +/* Define to `unsigned int' if does not define. */ +#undef size_t + +/* Define to the type of an unsigned integer type of width exactly 16 bits if + such a type exists and the standard includes do not define it. */ +#undef uint16_t + +/* Define to the type of an unsigned integer type of width exactly 32 bits if + such a type exists and the standard includes do not define it. */ +#undef uint32_t + +/* Define to the type of an unsigned integer type of width exactly 64 bits if + such a type exists and the standard includes do not define it. */ +#undef uint64_t + +/* Define to the type of an unsigned integer type of width exactly 8 bits if + such a type exists and the standard includes do not define it. */ +#undef uint8_t diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/config.log b/aggrescan3d/aggrescan/data/freesasa-2.0.1/config.log new file mode 100644 index 0000000000000000000000000000000000000000..27b16a129077951e19cc2b34aac4857b09367ee8 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/config.log @@ -0,0 +1,1108 @@ +This file contains any messages produced by compilers while +running configure, to aid debugging if configure makes a mistake. + +It was created by FreeSASA configure 2.0.1, which was +generated by GNU Autoconf 2.69. Invocation command line was + + $ ./configure --disable-xml --disable-json + +## --------- ## +## Platform. ## +## --------- ## + +hostname = chlamydia +uname -m = x86_64 +uname -r = 4.4.0-96-generic +uname -s = Linux +uname -v = #119-Ubuntu SMP Tue Sep 12 14:59:54 UTC 2017 + +/usr/bin/uname -p = unknown +/bin/uname -X = unknown + +/bin/arch = unknown +/usr/bin/arch -k = unknown +/usr/convex/getsysinfo = unknown +/usr/bin/hostinfo = unknown +/bin/machine = unknown +/usr/bin/oslevel = unknown +/bin/universe = unknown + +PATH: /home/olek/anaconda2/bin +PATH: home/olek/pycharm-community-2017.2/bin +PATH: /home/olek/bin +PATH: /home/olek/.local/bin +PATH: /usr/local/sbin +PATH: /usr/local/bin +PATH: /usr/sbin +PATH: /usr/bin +PATH: /sbin +PATH: /bin +PATH: /usr/games +PATH: /usr/local/games +PATH: /snap/bin + + +## ----------- ## +## Core tests. ## +## ----------- ## + +configure:2450: checking for a BSD-compatible install +configure:2518: result: /usr/bin/install -c +configure:2529: checking whether build environment is sane +configure:2584: result: yes +configure:2735: checking for a thread-safe mkdir -p +configure:2774: result: /bin/mkdir -p +configure:2781: checking for gawk +configure:2797: found /usr/bin/gawk +configure:2808: result: gawk +configure:2819: checking whether make sets $(MAKE) +configure:2841: result: yes +configure:2870: checking whether make supports nested variables +configure:2887: result: yes +configure:3159: checking for gcc +configure:3175: found /usr/bin/gcc +configure:3186: result: gcc +configure:3415: checking for C compiler version +configure:3424: gcc --version >&5 +gcc (Ubuntu 5.4.0-6ubuntu1~16.04.4) 5.4.0 20160609 +Copyright (C) 2015 Free Software Foundation, Inc. +This is free software; see the source for copying conditions. There is NO +warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + +configure:3435: $? = 0 +configure:3424: gcc -v >&5 +Using built-in specs. +COLLECT_GCC=gcc +COLLECT_LTO_WRAPPER=/usr/lib/gcc/x86_64-linux-gnu/5/lto-wrapper +Target: x86_64-linux-gnu +Configured with: ../src/configure -v --with-pkgversion='Ubuntu 5.4.0-6ubuntu1~16.04.4' --with-bugurl=file:///usr/share/doc/gcc-5/README.Bugs --enable-languages=c,ada,c++,java,go,d,fortran,objc,obj-c++ --prefix=/usr --program-suffix=-5 --enable-shared --enable-linker-build-id --libexecdir=/usr/lib --without-included-gettext --enable-threads=posix --libdir=/usr/lib --enable-nls --with-sysroot=/ --enable-clocale=gnu --enable-libstdcxx-debug --enable-libstdcxx-time=yes --with-default-libstdcxx-abi=new --enable-gnu-unique-object --disable-vtable-verify --enable-libmpx --enable-plugin --with-system-zlib --disable-browser-plugin --enable-java-awt=gtk --enable-gtk-cairo --with-java-home=/usr/lib/jvm/java-1.5.0-gcj-5-amd64/jre --enable-java-home --with-jvm-root-dir=/usr/lib/jvm/java-1.5.0-gcj-5-amd64 --with-jvm-jar-dir=/usr/lib/jvm-exports/java-1.5.0-gcj-5-amd64 --with-arch-directory=amd64 --with-ecj-jar=/usr/share/java/eclipse-ecj.jar --enable-objc-gc --enable-multiarch --disable-werror --with-arch-32=i686 --with-abi=m64 --with-multilib-list=m32,m64,mx32 --enable-multilib --with-tune=generic --enable-checking=release --build=x86_64-linux-gnu --host=x86_64-linux-gnu --target=x86_64-linux-gnu +Thread model: posix +gcc version 5.4.0 20160609 (Ubuntu 5.4.0-6ubuntu1~16.04.4) +configure:3435: $? = 0 +configure:3424: gcc -V >&5 +gcc: error: unrecognized command line option '-V' +gcc: fatal error: no input files +compilation terminated. +configure:3435: $? = 1 +configure:3424: gcc -qversion >&5 +gcc: error: unrecognized command line option '-qversion' +gcc: fatal error: no input files +compilation terminated. +configure:3435: $? = 1 +configure:3455: checking whether the C compiler works +configure:3477: gcc conftest.c >&5 +configure:3481: $? = 0 +configure:3529: result: yes +configure:3532: checking for C compiler default output file name +configure:3534: result: a.out +configure:3540: checking for suffix of executables +configure:3547: gcc -o conftest conftest.c >&5 +configure:3551: $? = 0 +configure:3573: result: +configure:3595: checking whether we are cross compiling +configure:3603: gcc -o conftest conftest.c >&5 +configure:3607: $? = 0 +configure:3614: ./conftest +configure:3618: $? = 0 +configure:3633: result: no +configure:3638: checking for suffix of object files +configure:3660: gcc -c conftest.c >&5 +configure:3664: $? = 0 +configure:3685: result: o +configure:3689: checking whether we are using the GNU C compiler +configure:3708: gcc -c conftest.c >&5 +configure:3708: $? = 0 +configure:3717: result: yes +configure:3726: checking whether gcc accepts -g +configure:3746: gcc -c -g conftest.c >&5 +configure:3746: $? = 0 +configure:3787: result: yes +configure:3804: checking for gcc option to accept ISO C89 +configure:3867: gcc -c -g -O2 conftest.c >&5 +configure:3867: $? = 0 +configure:3880: result: none needed +configure:3905: checking whether gcc understands -c and -o together +configure:3927: gcc -c conftest.c -o conftest2.o +configure:3930: $? = 0 +configure:3927: gcc -c conftest.c -o conftest2.o +configure:3930: $? = 0 +configure:3942: result: yes +configure:3970: checking for style of include used by make +configure:3998: result: GNU +configure:4024: checking dependency style of gcc +configure:4135: result: gcc3 +configure:4193: checking for ranlib +configure:4209: found /usr/bin/ranlib +configure:4220: result: ranlib +configure:4246: checking for sqrt in -lm +configure:4271: gcc -o conftest -g -O2 conftest.c -lm >&5 +conftest.c:21:6: warning: conflicting types for built-in function 'sqrt' + char sqrt (); + ^ +configure:4271: $? = 0 +configure:4280: result: yes +configure:4291: checking for dlsym in -ldl +configure:4316: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +configure:4316: $? = 0 +configure:4325: result: yes +configure:4343: checking how to run the C preprocessor +configure:4374: gcc -E conftest.c +configure:4374: $? = 0 +configure:4388: gcc -E conftest.c +conftest.c:16:28: fatal error: ac_nonexistent.h: No such file or directory +compilation terminated. +configure:4388: $? = 1 +configure: failed program was: +| /* confdefs.h */ +| #define PACKAGE_NAME "FreeSASA" +| #define PACKAGE_TARNAME "freesasa" +| #define PACKAGE_VERSION "2.0.1" +| #define PACKAGE_STRING "FreeSASA 2.0.1" +| #define PACKAGE_BUGREPORT "" +| #define PACKAGE_URL "" +| #define PACKAGE "freesasa" +| #define VERSION "2.0.1" +| #define REPORTBUG "Report bugs to " +| #define HOMEPAGE "" +| #define FREESASA_XMLNS "http://freesasa.github.io/" +| #define HAVE_LIBM 1 +| #define HAVE_LIBDL 1 +| /* end confdefs.h. */ +| #include +configure:4413: result: gcc -E +configure:4433: gcc -E conftest.c +configure:4433: $? = 0 +configure:4447: gcc -E conftest.c +conftest.c:16:28: fatal error: ac_nonexistent.h: No such file or directory +compilation terminated. +configure:4447: $? = 1 +configure: failed program was: +| /* confdefs.h */ +| #define PACKAGE_NAME "FreeSASA" +| #define PACKAGE_TARNAME "freesasa" +| #define PACKAGE_VERSION "2.0.1" +| #define PACKAGE_STRING "FreeSASA 2.0.1" +| #define PACKAGE_BUGREPORT "" +| #define PACKAGE_URL "" +| #define PACKAGE "freesasa" +| #define VERSION "2.0.1" +| #define REPORTBUG "Report bugs to " +| #define HOMEPAGE "" +| #define FREESASA_XMLNS "http://freesasa.github.io/" +| #define HAVE_LIBM 1 +| #define HAVE_LIBDL 1 +| /* end confdefs.h. */ +| #include +configure:4476: checking for grep that handles long lines and -e +configure:4534: result: /bin/grep +configure:4539: checking for egrep +configure:4601: result: /bin/grep -E +configure:4606: checking for ANSI C header files +configure:4626: gcc -c -g -O2 conftest.c >&5 +configure:4626: $? = 0 +configure:4699: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +configure:4699: $? = 0 +configure:4699: ./conftest +configure:4699: $? = 0 +configure:4710: result: yes +configure:4723: checking for sys/types.h +configure:4723: gcc -c -g -O2 conftest.c >&5 +configure:4723: $? = 0 +configure:4723: result: yes +configure:4723: checking for sys/stat.h +configure:4723: gcc -c -g -O2 conftest.c >&5 +configure:4723: $? = 0 +configure:4723: result: yes +configure:4723: checking for stdlib.h +configure:4723: gcc -c -g -O2 conftest.c >&5 +configure:4723: $? = 0 +configure:4723: result: yes +configure:4723: checking for string.h +configure:4723: gcc -c -g -O2 conftest.c >&5 +configure:4723: $? = 0 +configure:4723: result: yes +configure:4723: checking for memory.h +configure:4723: gcc -c -g -O2 conftest.c >&5 +configure:4723: $? = 0 +configure:4723: result: yes +configure:4723: checking for strings.h +configure:4723: gcc -c -g -O2 conftest.c >&5 +configure:4723: $? = 0 +configure:4723: result: yes +configure:4723: checking for inttypes.h +configure:4723: gcc -c -g -O2 conftest.c >&5 +configure:4723: $? = 0 +configure:4723: result: yes +configure:4723: checking for stdint.h +configure:4723: gcc -c -g -O2 conftest.c >&5 +configure:4723: $? = 0 +configure:4723: result: yes +configure:4723: checking for unistd.h +configure:4723: gcc -c -g -O2 conftest.c >&5 +configure:4723: $? = 0 +configure:4723: result: yes +configure:4735: checking for size_t +configure:4735: gcc -c -g -O2 conftest.c >&5 +configure:4735: $? = 0 +configure:4735: gcc -c -g -O2 conftest.c >&5 +conftest.c: In function 'main': +conftest.c:62:21: error: expected expression before ')' token + if (sizeof ((size_t))) + ^ +configure:4735: $? = 1 +configure: failed program was: +| /* confdefs.h */ +| #define PACKAGE_NAME "FreeSASA" +| #define PACKAGE_TARNAME "freesasa" +| #define PACKAGE_VERSION "2.0.1" +| #define PACKAGE_STRING "FreeSASA 2.0.1" +| #define PACKAGE_BUGREPORT "" +| #define PACKAGE_URL "" +| #define PACKAGE "freesasa" +| #define VERSION "2.0.1" +| #define REPORTBUG "Report bugs to " +| #define HOMEPAGE "" +| #define FREESASA_XMLNS "http://freesasa.github.io/" +| #define HAVE_LIBM 1 +| #define HAVE_LIBDL 1 +| #define STDC_HEADERS 1 +| #define HAVE_SYS_TYPES_H 1 +| #define HAVE_SYS_STAT_H 1 +| #define HAVE_STDLIB_H 1 +| #define HAVE_STRING_H 1 +| #define HAVE_MEMORY_H 1 +| #define HAVE_STRINGS_H 1 +| #define HAVE_INTTYPES_H 1 +| #define HAVE_STDINT_H 1 +| #define HAVE_UNISTD_H 1 +| /* end confdefs.h. */ +| #include +| #ifdef HAVE_SYS_TYPES_H +| # include +| #endif +| #ifdef HAVE_SYS_STAT_H +| # include +| #endif +| #ifdef STDC_HEADERS +| # include +| # include +| #else +| # ifdef HAVE_STDLIB_H +| # include +| # endif +| #endif +| #ifdef HAVE_STRING_H +| # if !defined STDC_HEADERS && defined HAVE_MEMORY_H +| # include +| # endif +| # include +| #endif +| #ifdef HAVE_STRINGS_H +| # include +| #endif +| #ifdef HAVE_INTTYPES_H +| # include +| #endif +| #ifdef HAVE_STDINT_H +| # include +| #endif +| #ifdef HAVE_UNISTD_H +| # include +| #endif +| int +| main () +| { +| if (sizeof ((size_t))) +| return 0; +| ; +| return 0; +| } +configure:4735: result: yes +configure:4748: checking for working alloca.h +configure:4765: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +configure:4765: $? = 0 +configure:4773: result: yes +configure:4781: checking for alloca +configure:4818: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +configure:4818: $? = 0 +configure:4826: result: yes +configure:4935: checking for inttypes.h +configure:4935: result: yes +configure:4935: checking libintl.h usability +configure:4935: gcc -c -g -O2 conftest.c >&5 +configure:4935: $? = 0 +configure:4935: result: yes +configure:4935: checking libintl.h presence +configure:4935: gcc -E conftest.c +configure:4935: $? = 0 +configure:4935: result: yes +configure:4935: checking for libintl.h +configure:4935: result: yes +configure:4935: checking malloc.h usability +configure:4935: gcc -c -g -O2 conftest.c >&5 +configure:4935: $? = 0 +configure:4935: result: yes +configure:4935: checking malloc.h presence +configure:4935: gcc -E conftest.c +configure:4935: $? = 0 +configure:4935: result: yes +configure:4935: checking for malloc.h +configure:4935: result: yes +configure:4935: checking stddef.h usability +configure:4935: gcc -c -g -O2 conftest.c >&5 +configure:4935: $? = 0 +configure:4935: result: yes +configure:4935: checking stddef.h presence +configure:4935: gcc -E conftest.c +configure:4935: $? = 0 +configure:4935: result: yes +configure:4935: checking for stddef.h +configure:4935: result: yes +configure:4935: checking for stdlib.h +configure:4935: result: yes +configure:4935: checking for string.h +configure:4935: result: yes +configure:4935: checking for strings.h +configure:4935: result: yes +configure:4935: checking sys/time.h usability +configure:4935: gcc -c -g -O2 conftest.c >&5 +configure:4935: $? = 0 +configure:4935: result: yes +configure:4935: checking sys/time.h presence +configure:4935: gcc -E conftest.c +configure:4935: $? = 0 +configure:4935: result: yes +configure:4935: checking for sys/time.h +configure:4935: result: yes +configure:4935: checking for unistd.h +configure:4935: result: yes +configure:4935: checking dlfcn.h usability +configure:4935: gcc -c -g -O2 conftest.c >&5 +configure:4935: $? = 0 +configure:4935: result: yes +configure:4935: checking dlfcn.h presence +configure:4935: gcc -E conftest.c +configure:4935: $? = 0 +configure:4935: result: yes +configure:4935: checking for dlfcn.h +configure:4935: result: yes +configure:4947: checking for inline +configure:4963: gcc -c -g -O2 conftest.c >&5 +configure:4963: $? = 0 +configure:4971: result: inline +configure:4989: checking for size_t +configure:4989: result: yes +configure:5000: checking for C/C++ restrict keyword +configure:5025: gcc -c -g -O2 conftest.c >&5 +configure:5025: $? = 0 +configure:5033: result: __restrict +configure:5046: checking for int16_t +configure:5046: gcc -c -g -O2 conftest.c >&5 +configure:5046: $? = 0 +configure:5046: gcc -c -g -O2 conftest.c >&5 +conftest.c: In function 'main': +conftest.c:76:12: error: size of array 'test_array' is negative + static int test_array [1 - 2 * !((int16_t) (((((int16_t) 1 << N) << N) - 1) * 2 + 1) + ^ +configure:5046: $? = 1 +configure: failed program was: +| /* confdefs.h */ +| #define PACKAGE_NAME "FreeSASA" +| #define PACKAGE_TARNAME "freesasa" +| #define PACKAGE_VERSION "2.0.1" +| #define PACKAGE_STRING "FreeSASA 2.0.1" +| #define PACKAGE_BUGREPORT "" +| #define PACKAGE_URL "" +| #define PACKAGE "freesasa" +| #define VERSION "2.0.1" +| #define REPORTBUG "Report bugs to " +| #define HOMEPAGE "" +| #define FREESASA_XMLNS "http://freesasa.github.io/" +| #define HAVE_LIBM 1 +| #define HAVE_LIBDL 1 +| #define STDC_HEADERS 1 +| #define HAVE_SYS_TYPES_H 1 +| #define HAVE_SYS_STAT_H 1 +| #define HAVE_STDLIB_H 1 +| #define HAVE_STRING_H 1 +| #define HAVE_MEMORY_H 1 +| #define HAVE_STRINGS_H 1 +| #define HAVE_INTTYPES_H 1 +| #define HAVE_STDINT_H 1 +| #define HAVE_UNISTD_H 1 +| #define HAVE_ALLOCA_H 1 +| #define HAVE_ALLOCA 1 +| #define HAVE_INTTYPES_H 1 +| #define HAVE_LIBINTL_H 1 +| #define HAVE_MALLOC_H 1 +| #define HAVE_STDDEF_H 1 +| #define HAVE_STDLIB_H 1 +| #define HAVE_STRING_H 1 +| #define HAVE_STRINGS_H 1 +| #define HAVE_SYS_TIME_H 1 +| #define HAVE_UNISTD_H 1 +| #define HAVE_DLFCN_H 1 +| #define restrict __restrict +| /* end confdefs.h. */ +| #include +| #ifdef HAVE_SYS_TYPES_H +| # include +| #endif +| #ifdef HAVE_SYS_STAT_H +| # include +| #endif +| #ifdef STDC_HEADERS +| # include +| # include +| #else +| # ifdef HAVE_STDLIB_H +| # include +| # endif +| #endif +| #ifdef HAVE_STRING_H +| # if !defined STDC_HEADERS && defined HAVE_MEMORY_H +| # include +| # endif +| # include +| #endif +| #ifdef HAVE_STRINGS_H +| # include +| #endif +| #ifdef HAVE_INTTYPES_H +| # include +| #endif +| #ifdef HAVE_STDINT_H +| # include +| #endif +| #ifdef HAVE_UNISTD_H +| # include +| #endif +| enum { N = 16 / 2 - 1 }; +| int +| main () +| { +| static int test_array [1 - 2 * !((int16_t) (((((int16_t) 1 << N) << N) - 1) * 2 + 1) +| < (int16_t) (((((int16_t) 1 << N) << N) - 1) * 2 + 2))]; +| test_array [0] = 0; +| return test_array [0]; +| +| ; +| return 0; +| } +configure:5046: result: yes +configure:5057: checking for int32_t +configure:5057: gcc -c -g -O2 conftest.c >&5 +configure:5057: $? = 0 +configure:5057: gcc -c -g -O2 conftest.c >&5 +conftest.c: In function 'main': +conftest.c:77:53: warning: integer overflow in expression [-Woverflow] + < (int32_t) (((((int32_t) 1 << N) << N) - 1) * 2 + 2))]; + ^ +conftest.c:76:12: error: storage size of 'test_array' isn't constant + static int test_array [1 - 2 * !((int32_t) (((((int32_t) 1 << N) << N) - 1) * 2 + 1) + ^ +configure:5057: $? = 1 +configure: failed program was: +| /* confdefs.h */ +| #define PACKAGE_NAME "FreeSASA" +| #define PACKAGE_TARNAME "freesasa" +| #define PACKAGE_VERSION "2.0.1" +| #define PACKAGE_STRING "FreeSASA 2.0.1" +| #define PACKAGE_BUGREPORT "" +| #define PACKAGE_URL "" +| #define PACKAGE "freesasa" +| #define VERSION "2.0.1" +| #define REPORTBUG "Report bugs to " +| #define HOMEPAGE "" +| #define FREESASA_XMLNS "http://freesasa.github.io/" +| #define HAVE_LIBM 1 +| #define HAVE_LIBDL 1 +| #define STDC_HEADERS 1 +| #define HAVE_SYS_TYPES_H 1 +| #define HAVE_SYS_STAT_H 1 +| #define HAVE_STDLIB_H 1 +| #define HAVE_STRING_H 1 +| #define HAVE_MEMORY_H 1 +| #define HAVE_STRINGS_H 1 +| #define HAVE_INTTYPES_H 1 +| #define HAVE_STDINT_H 1 +| #define HAVE_UNISTD_H 1 +| #define HAVE_ALLOCA_H 1 +| #define HAVE_ALLOCA 1 +| #define HAVE_INTTYPES_H 1 +| #define HAVE_LIBINTL_H 1 +| #define HAVE_MALLOC_H 1 +| #define HAVE_STDDEF_H 1 +| #define HAVE_STDLIB_H 1 +| #define HAVE_STRING_H 1 +| #define HAVE_STRINGS_H 1 +| #define HAVE_SYS_TIME_H 1 +| #define HAVE_UNISTD_H 1 +| #define HAVE_DLFCN_H 1 +| #define restrict __restrict +| /* end confdefs.h. */ +| #include +| #ifdef HAVE_SYS_TYPES_H +| # include +| #endif +| #ifdef HAVE_SYS_STAT_H +| # include +| #endif +| #ifdef STDC_HEADERS +| # include +| # include +| #else +| # ifdef HAVE_STDLIB_H +| # include +| # endif +| #endif +| #ifdef HAVE_STRING_H +| # if !defined STDC_HEADERS && defined HAVE_MEMORY_H +| # include +| # endif +| # include +| #endif +| #ifdef HAVE_STRINGS_H +| # include +| #endif +| #ifdef HAVE_INTTYPES_H +| # include +| #endif +| #ifdef HAVE_STDINT_H +| # include +| #endif +| #ifdef HAVE_UNISTD_H +| # include +| #endif +| enum { N = 32 / 2 - 1 }; +| int +| main () +| { +| static int test_array [1 - 2 * !((int32_t) (((((int32_t) 1 << N) << N) - 1) * 2 + 1) +| < (int32_t) (((((int32_t) 1 << N) << N) - 1) * 2 + 2))]; +| test_array [0] = 0; +| return test_array [0]; +| +| ; +| return 0; +| } +configure:5057: result: yes +configure:5068: checking for int8_t +configure:5068: gcc -c -g -O2 conftest.c >&5 +configure:5068: $? = 0 +configure:5068: gcc -c -g -O2 conftest.c >&5 +conftest.c: In function 'main': +conftest.c:76:12: error: size of array 'test_array' is negative + static int test_array [1 - 2 * !((int8_t) (((((int8_t) 1 << N) << N) - 1) * 2 + 1) + ^ +configure:5068: $? = 1 +configure: failed program was: +| /* confdefs.h */ +| #define PACKAGE_NAME "FreeSASA" +| #define PACKAGE_TARNAME "freesasa" +| #define PACKAGE_VERSION "2.0.1" +| #define PACKAGE_STRING "FreeSASA 2.0.1" +| #define PACKAGE_BUGREPORT "" +| #define PACKAGE_URL "" +| #define PACKAGE "freesasa" +| #define VERSION "2.0.1" +| #define REPORTBUG "Report bugs to " +| #define HOMEPAGE "" +| #define FREESASA_XMLNS "http://freesasa.github.io/" +| #define HAVE_LIBM 1 +| #define HAVE_LIBDL 1 +| #define STDC_HEADERS 1 +| #define HAVE_SYS_TYPES_H 1 +| #define HAVE_SYS_STAT_H 1 +| #define HAVE_STDLIB_H 1 +| #define HAVE_STRING_H 1 +| #define HAVE_MEMORY_H 1 +| #define HAVE_STRINGS_H 1 +| #define HAVE_INTTYPES_H 1 +| #define HAVE_STDINT_H 1 +| #define HAVE_UNISTD_H 1 +| #define HAVE_ALLOCA_H 1 +| #define HAVE_ALLOCA 1 +| #define HAVE_INTTYPES_H 1 +| #define HAVE_LIBINTL_H 1 +| #define HAVE_MALLOC_H 1 +| #define HAVE_STDDEF_H 1 +| #define HAVE_STDLIB_H 1 +| #define HAVE_STRING_H 1 +| #define HAVE_STRINGS_H 1 +| #define HAVE_SYS_TIME_H 1 +| #define HAVE_UNISTD_H 1 +| #define HAVE_DLFCN_H 1 +| #define restrict __restrict +| /* end confdefs.h. */ +| #include +| #ifdef HAVE_SYS_TYPES_H +| # include +| #endif +| #ifdef HAVE_SYS_STAT_H +| # include +| #endif +| #ifdef STDC_HEADERS +| # include +| # include +| #else +| # ifdef HAVE_STDLIB_H +| # include +| # endif +| #endif +| #ifdef HAVE_STRING_H +| # if !defined STDC_HEADERS && defined HAVE_MEMORY_H +| # include +| # endif +| # include +| #endif +| #ifdef HAVE_STRINGS_H +| # include +| #endif +| #ifdef HAVE_INTTYPES_H +| # include +| #endif +| #ifdef HAVE_STDINT_H +| # include +| #endif +| #ifdef HAVE_UNISTD_H +| # include +| #endif +| enum { N = 8 / 2 - 1 }; +| int +| main () +| { +| static int test_array [1 - 2 * !((int8_t) (((((int8_t) 1 << N) << N) - 1) * 2 + 1) +| < (int8_t) (((((int8_t) 1 << N) << N) - 1) * 2 + 2))]; +| test_array [0] = 0; +| return test_array [0]; +| +| ; +| return 0; +| } +configure:5068: result: yes +configure:5079: checking for uint16_t +configure:5079: gcc -c -g -O2 conftest.c >&5 +configure:5079: $? = 0 +configure:5079: result: yes +configure:5091: checking for uint32_t +configure:5091: gcc -c -g -O2 conftest.c >&5 +configure:5091: $? = 0 +configure:5091: result: yes +configure:5105: checking for uint64_t +configure:5105: gcc -c -g -O2 conftest.c >&5 +configure:5105: $? = 0 +configure:5105: result: yes +configure:5119: checking for uint8_t +configure:5119: gcc -c -g -O2 conftest.c >&5 +configure:5119: $? = 0 +configure:5119: result: yes +configure:5135: checking for gcc option to accept ISO C99 +configure:5284: gcc -c -g -O2 conftest.c >&5 +configure:5284: $? = 0 +configure:5297: result: none needed +configure:5312: checking for inline +configure:5336: result: inline +configure:5358: checking for stdlib.h +configure:5358: result: yes +configure:5368: checking for GNU libc compatible malloc +configure:5392: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +configure:5392: $? = 0 +configure:5392: ./conftest +configure:5392: $? = 0 +configure:5402: result: yes +configure:5425: checking for stdlib.h +configure:5425: result: yes +configure:5435: checking for GNU libc compatible realloc +configure:5459: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +configure:5459: $? = 0 +configure:5459: ./conftest +configure:5459: $? = 0 +configure:5469: result: yes +configure:5493: checking for memset +configure:5493: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +conftest.c:66:6: warning: conflicting types for built-in function 'memset' + char memset (); + ^ +configure:5493: $? = 0 +configure:5493: result: yes +configure:5493: checking for mkdir +configure:5493: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +configure:5493: $? = 0 +configure:5493: result: yes +configure:5493: checking for sqrt +configure:5493: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +conftest.c:68:6: warning: conflicting types for built-in function 'sqrt' + char sqrt (); + ^ +configure:5493: $? = 0 +configure:5493: result: yes +configure:5493: checking for strchr +configure:5493: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +conftest.c:69:6: warning: conflicting types for built-in function 'strchr' + char strchr (); + ^ +configure:5493: $? = 0 +configure:5493: result: yes +configure:5493: checking for strdup +configure:5493: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +conftest.c:70:6: warning: conflicting types for built-in function 'strdup' + char strdup (); + ^ +configure:5493: $? = 0 +configure:5493: result: yes +configure:5493: checking for strerror +configure:5493: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +configure:5493: $? = 0 +configure:5493: result: yes +configure:5493: checking for strncasecmp +configure:5493: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +conftest.c:72:6: warning: conflicting types for built-in function 'strncasecmp' + char strncasecmp (); + ^ +configure:5493: $? = 0 +configure:5493: result: yes +configure:5493: checking for getopt_long +configure:5493: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +configure:5493: $? = 0 +configure:5493: result: yes +configure:5493: checking for getline +configure:5493: gcc -o conftest -g -O2 conftest.c -ldl -lm >&5 +configure:5493: $? = 0 +configure:5493: result: yes +configure:5518: checking for pthread_create in -lpthread +configure:5543: gcc -o conftest -g -O2 conftest.c -lpthread -ldl -lm >&5 +configure:5543: $? = 0 +configure:5552: result: yes +configure:5563: checking pthread.h usability +configure:5563: gcc -c -g -O2 conftest.c >&5 +configure:5563: $? = 0 +configure:5563: result: yes +configure:5563: checking pthread.h presence +configure:5563: gcc -E conftest.c +configure:5563: $? = 0 +configure:5563: result: yes +configure:5563: checking for pthread.h +configure:5563: result: yes +configure:5860: Building without support for XML output. +configure:5985: Building without support for JSON output. +configure:6789: checking that generated files are newer than configure +configure:6795: result: done +configure:6894: creating ./config.status + +## ---------------------- ## +## Running config.status. ## +## ---------------------- ## + +This file was extended by FreeSASA config.status 2.0.1, which was +generated by GNU Autoconf 2.69. Invocation command line was + + CONFIG_FILES = + CONFIG_HEADERS = + CONFIG_LINKS = + CONFIG_COMMANDS = + $ ./config.status + +on chlamydia + +config.status:938: creating Makefile +config.status:938: creating src/Makefile +config.status:938: creating doc/Makefile +config.status:938: creating doc/Doxyfile +config.status:938: creating tests/Makefile +config.status:938: creating bindings/Makefile +config.status:938: creating share/Makefile +config.status:938: creating bindings/python/setup.py +config.status:938: creating tests/test-cli +config.status:938: creating bindings/check-python +config.status:938: creating config.h +config.status:1167: executing depfiles commands + +## ---------------- ## +## Cache variables. ## +## ---------------- ## + +ac_cv_c_compiler_gnu=yes +ac_cv_c_inline=inline +ac_cv_c_int16_t=yes +ac_cv_c_int32_t=yes +ac_cv_c_int8_t=yes +ac_cv_c_restrict=__restrict +ac_cv_c_uint16_t=yes +ac_cv_c_uint32_t=yes +ac_cv_c_uint64_t=yes +ac_cv_c_uint8_t=yes +ac_cv_env_CC_set= +ac_cv_env_CC_value= +ac_cv_env_CFLAGS_set= +ac_cv_env_CFLAGS_value= +ac_cv_env_CPPFLAGS_set= +ac_cv_env_CPPFLAGS_value= +ac_cv_env_CPP_set= +ac_cv_env_CPP_value= +ac_cv_env_LDFLAGS_set= +ac_cv_env_LDFLAGS_value= +ac_cv_env_LIBS_set= +ac_cv_env_LIBS_value= +ac_cv_env_PKG_CONFIG_LIBDIR_set= +ac_cv_env_PKG_CONFIG_LIBDIR_value= +ac_cv_env_PKG_CONFIG_PATH_set= +ac_cv_env_PKG_CONFIG_PATH_value= +ac_cv_env_PKG_CONFIG_set= +ac_cv_env_PKG_CONFIG_value= +ac_cv_env_build_alias_set= +ac_cv_env_build_alias_value= +ac_cv_env_host_alias_set= +ac_cv_env_host_alias_value= +ac_cv_env_libxml2_CFLAGS_set= +ac_cv_env_libxml2_CFLAGS_value= +ac_cv_env_libxml2_LIBS_set= +ac_cv_env_libxml2_LIBS_value= +ac_cv_env_target_alias_set= +ac_cv_env_target_alias_value= +ac_cv_func_alloca_works=yes +ac_cv_func_getline=yes +ac_cv_func_getopt_long=yes +ac_cv_func_malloc_0_nonnull=yes +ac_cv_func_memset=yes +ac_cv_func_mkdir=yes +ac_cv_func_realloc_0_nonnull=yes +ac_cv_func_sqrt=yes +ac_cv_func_strchr=yes +ac_cv_func_strdup=yes +ac_cv_func_strerror=yes +ac_cv_func_strncasecmp=yes +ac_cv_header_dlfcn_h=yes +ac_cv_header_inttypes_h=yes +ac_cv_header_libintl_h=yes +ac_cv_header_malloc_h=yes +ac_cv_header_memory_h=yes +ac_cv_header_pthread_h=yes +ac_cv_header_stdc=yes +ac_cv_header_stddef_h=yes +ac_cv_header_stdint_h=yes +ac_cv_header_stdlib_h=yes +ac_cv_header_string_h=yes +ac_cv_header_strings_h=yes +ac_cv_header_sys_stat_h=yes +ac_cv_header_sys_time_h=yes +ac_cv_header_sys_types_h=yes +ac_cv_header_unistd_h=yes +ac_cv_lib_dl_dlsym=yes +ac_cv_lib_m_sqrt=yes +ac_cv_lib_pthread_pthread_create=yes +ac_cv_objext=o +ac_cv_path_EGREP='/bin/grep -E' +ac_cv_path_GREP=/bin/grep +ac_cv_path_install='/usr/bin/install -c' +ac_cv_path_mkdir=/bin/mkdir +ac_cv_prog_AWK=gawk +ac_cv_prog_CPP='gcc -E' +ac_cv_prog_ac_ct_CC=gcc +ac_cv_prog_ac_ct_RANLIB=ranlib +ac_cv_prog_cc_c89= +ac_cv_prog_cc_c99= +ac_cv_prog_cc_g=yes +ac_cv_prog_make_make_set=yes +ac_cv_type_size_t=yes +ac_cv_working_alloca_h=yes +am_cv_CC_dependencies_compiler_type=gcc3 +am_cv_make_support_nested_variables=yes +am_cv_prog_cc_c_o=yes + +## ----------------- ## +## Output variables. ## +## ----------------- ## + +ACLOCAL='${SHELL} /home/olek/agroscan/aggrescan3d/freesasa-2.0.1/missing aclocal-1.15' +ALLOCA='' +AMDEPBACKSLASH='\' +AMDEP_FALSE='#' +AMDEP_TRUE='' +AMTAR='$${TAR-tar}' +AM_BACKSLASH='\' +AM_DEFAULT_V='$(AM_DEFAULT_VERBOSITY)' +AM_DEFAULT_VERBOSITY='1' +AM_V='$(V)' +AUTOCONF='${SHELL} /home/olek/agroscan/aggrescan3d/freesasa-2.0.1/missing autoconf' +AUTOHEADER='${SHELL} /home/olek/agroscan/aggrescan3d/freesasa-2.0.1/missing autoheader' +AUTOMAKE='${SHELL} /home/olek/agroscan/aggrescan3d/freesasa-2.0.1/missing automake-1.15' +AWK='gawk' +BUILD_DOC_FALSE='' +BUILD_DOC_TRUE='#' +CC='gcc' +CCDEPMODE='depmode=gcc3' +CFLAGS='-g -O2' +CHECK_FOR_PY_BINDINGS='' +COND_GCOV_FALSE='' +COND_GCOV_TRUE='#' +CPP='gcc -E' +CPPFLAGS='' +CYGPATH_W='echo' +CYTHON='' +DEFS='-DHAVE_CONFIG_H' +DEPDIR='.deps' +DOXYGEN='' +ECHO_C='' +ECHO_N='-n' +ECHO_T='' +EGREP='/bin/grep -E' +EXEEXT='' +GENERATE_PARSER_FALSE='' +GENERATE_PARSER_TRUE='#' +GREP='/bin/grep' +HAVE_CYTHON_FALSE='' +HAVE_CYTHON_TRUE='#' +HAVE_DOXYGEN_FALSE='' +HAVE_DOXYGEN_TRUE='#' +INSTALL_DATA='${INSTALL} -m 644' +INSTALL_PROGRAM='${INSTALL}' +INSTALL_SCRIPT='${INSTALL}' +INSTALL_STRIP_PROGRAM='$(install_sh) -c -s' +JSONC_FOR_PY_BINDINGS='' +JSONLINT='' +LDFLAGS='' +LEX='' +LEXLIB='' +LEX_OUTPUT_ROOT='' +LIBOBJS='' +LIBS='-lpthread -ldl -lm ' +LIBXML_FOR_PY_BINDINGS='' +LTLIBOBJS='' +MAKEINFO='${SHELL} /home/olek/agroscan/aggrescan3d/freesasa-2.0.1/missing makeinfo' +MKDIR_P='/bin/mkdir -p' +OBJEXT='o' +PACKAGE='freesasa' +PACKAGE_BUGREPORT='' +PACKAGE_NAME='FreeSASA' +PACKAGE_STRING='FreeSASA 2.0.1' +PACKAGE_TARNAME='freesasa' +PACKAGE_URL='' +PACKAGE_VERSION='2.0.1' +PATH_SEPARATOR=':' +PKG_CONFIG='' +PKG_CONFIG_LIBDIR='' +PKG_CONFIG_PATH='' +PYTHON='' +RANLIB='ranlib' +RUN_CLI_TESTS_FALSE='#' +RUN_CLI_TESTS_TRUE='' +SET_MAKE='' +SHELL='/bin/bash' +STRIP='' +USE_CHECK_FALSE='' +USE_CHECK_TRUE='#' +USE_JSON='' +USE_JSON_FALSE='' +USE_JSON_TRUE='#' +USE_THREADS_FALSE='#' +USE_THREADS_TRUE='' +USE_XML='' +USE_XML_FALSE='' +USE_XML_TRUE='#' +VERSION='2.0.1' +XMLLINT='' +YACC='' +ac_ct_CC='gcc' +am__EXEEXT_FALSE='' +am__EXEEXT_TRUE='#' +am__fastdepCC_FALSE='#' +am__fastdepCC_TRUE='' +am__include='include' +am__isrc='' +am__leading_dot='.' +am__nodep='_no' +am__quote='' +am__tar='$${TAR-tar} chof - "$$tardir"' +am__untar='$${TAR-tar} xf -' +bindir='${exec_prefix}/bin' +build_alias='' +datadir='${datarootdir}' +datarootdir='${prefix}/share' +docdir='${datarootdir}/doc/${PACKAGE_TARNAME}' +dvidir='${docdir}' +exec_prefix='${prefix}' +host_alias='' +htmldir='${docdir}' +includedir='${prefix}/include' +infodir='${datarootdir}/info' +install_sh='${SHELL} /home/olek/agroscan/aggrescan3d/freesasa-2.0.1/install-sh' +libdir='${exec_prefix}/lib' +libexecdir='${exec_prefix}/libexec' +libxml2_CFLAGS='' +libxml2_LIBS='' +localedir='${datarootdir}/locale' +localstatedir='${prefix}/var' +mandir='${datarootdir}/man' +mkdir_p='$(MKDIR_P)' +oldincludedir='/usr/include' +pdfdir='${docdir}' +prefix='/usr/local' +program_transform_name='s,x,x,' +psdir='${docdir}' +sbindir='${exec_prefix}/sbin' +sharedstatedir='${prefix}/com' +sysconfdir='${prefix}/etc' +target_alias='' + +## ----------- ## +## confdefs.h. ## +## ----------- ## + +/* confdefs.h */ +#define PACKAGE_NAME "FreeSASA" +#define PACKAGE_TARNAME "freesasa" +#define PACKAGE_VERSION "2.0.1" +#define PACKAGE_STRING "FreeSASA 2.0.1" +#define PACKAGE_BUGREPORT "" +#define PACKAGE_URL "" +#define PACKAGE "freesasa" +#define VERSION "2.0.1" +#define REPORTBUG "Report bugs to " +#define HOMEPAGE "" +#define FREESASA_XMLNS "http://freesasa.github.io/" +#define HAVE_LIBM 1 +#define HAVE_LIBDL 1 +#define STDC_HEADERS 1 +#define HAVE_SYS_TYPES_H 1 +#define HAVE_SYS_STAT_H 1 +#define HAVE_STDLIB_H 1 +#define HAVE_STRING_H 1 +#define HAVE_MEMORY_H 1 +#define HAVE_STRINGS_H 1 +#define HAVE_INTTYPES_H 1 +#define HAVE_STDINT_H 1 +#define HAVE_UNISTD_H 1 +#define HAVE_ALLOCA_H 1 +#define HAVE_ALLOCA 1 +#define HAVE_INTTYPES_H 1 +#define HAVE_LIBINTL_H 1 +#define HAVE_MALLOC_H 1 +#define HAVE_STDDEF_H 1 +#define HAVE_STDLIB_H 1 +#define HAVE_STRING_H 1 +#define HAVE_STRINGS_H 1 +#define HAVE_SYS_TIME_H 1 +#define HAVE_UNISTD_H 1 +#define HAVE_DLFCN_H 1 +#define restrict __restrict +#define HAVE_STDLIB_H 1 +#define HAVE_MALLOC 1 +#define HAVE_STDLIB_H 1 +#define HAVE_REALLOC 1 +#define HAVE_MEMSET 1 +#define HAVE_MKDIR 1 +#define HAVE_SQRT 1 +#define HAVE_STRCHR 1 +#define HAVE_STRDUP 1 +#define HAVE_STRERROR 1 +#define HAVE_STRNCASECMP 1 +#define HAVE_GETOPT_LONG 1 +#define HAVE_GETLINE 1 +#define HAVE_LIBPTHREAD 1 +#define USE_THREADS 1 +#define USE_XML 0 +#define USE_JSON 0 +#define USE_CHECK 0 + +configure: exit 0 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/config.status b/aggrescan3d/aggrescan/data/freesasa-2.0.1/config.status new file mode 100755 index 0000000000000000000000000000000000000000..3405e5624fc6e59b8da1da29b468cb14584aa6cb --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/config.status @@ -0,0 +1,1274 @@ +#! /bin/bash +# Generated by configure. +# Run this file to recreate the current configuration. +# Compiler output produced by configure, useful for debugging +# configure, is in config.log if it exists. + +debug=false +ac_cs_recheck=false +ac_cs_silent=false + +SHELL=${CONFIG_SHELL-/bin/bash} +export SHELL +## -------------------- ## +## M4sh Initialization. ## +## -------------------- ## + +# Be more Bourne compatible +DUALCASE=1; export DUALCASE # for MKS sh +if test -n "${ZSH_VERSION+set}" && (emulate sh) >/dev/null 2>&1; then : + emulate sh + NULLCMD=: + # Pre-4.2 versions of Zsh do word splitting on ${1+"$@"}, which + # is contrary to our usage. Disable this feature. + alias -g '${1+"$@"}'='"$@"' + setopt NO_GLOB_SUBST +else + case `(set -o) 2>/dev/null` in #( + *posix*) : + set -o posix ;; #( + *) : + ;; +esac +fi + + +as_nl=' +' +export as_nl +# Printing a long string crashes Solaris 7 /usr/bin/printf. +as_echo='\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\' +as_echo=$as_echo$as_echo$as_echo$as_echo$as_echo +as_echo=$as_echo$as_echo$as_echo$as_echo$as_echo$as_echo +# Prefer a ksh shell builtin over an external printf program on Solaris, +# but without wasting forks for bash or zsh. +if test -z "$BASH_VERSION$ZSH_VERSION" \ + && (test "X`print -r -- $as_echo`" = "X$as_echo") 2>/dev/null; then + as_echo='print -r --' + as_echo_n='print -rn --' +elif (test "X`printf %s $as_echo`" = "X$as_echo") 2>/dev/null; then + as_echo='printf %s\n' + as_echo_n='printf %s' +else + if test "X`(/usr/ucb/echo -n -n $as_echo) 2>/dev/null`" = "X-n $as_echo"; then + as_echo_body='eval /usr/ucb/echo -n "$1$as_nl"' + as_echo_n='/usr/ucb/echo -n' + else + as_echo_body='eval expr "X$1" : "X\\(.*\\)"' + as_echo_n_body='eval + arg=$1; + case $arg in #( + *"$as_nl"*) + expr "X$arg" : "X\\(.*\\)$as_nl"; + arg=`expr "X$arg" : ".*$as_nl\\(.*\\)"`;; + esac; + expr "X$arg" : "X\\(.*\\)" | tr -d "$as_nl" + ' + export as_echo_n_body + as_echo_n='sh -c $as_echo_n_body as_echo' + fi + export as_echo_body + as_echo='sh -c $as_echo_body as_echo' +fi + +# The user is always right. +if test "${PATH_SEPARATOR+set}" != set; then + PATH_SEPARATOR=: + (PATH='/bin;/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 && { + (PATH='/bin:/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 || + PATH_SEPARATOR=';' + } +fi + + +# IFS +# We need space, tab and new line, in precisely that order. Quoting is +# there to prevent editors from complaining about space-tab. +# (If _AS_PATH_WALK were called with IFS unset, it would disable word +# splitting by setting IFS to empty value.) +IFS=" "" $as_nl" + +# Find who we are. Look in the path if we contain no directory separator. +as_myself= +case $0 in #(( + *[\\/]* ) as_myself=$0 ;; + *) as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + test -r "$as_dir/$0" && as_myself=$as_dir/$0 && break + done +IFS=$as_save_IFS + + ;; +esac +# We did not find ourselves, most probably we were run as `sh COMMAND' +# in which case we are not to be found in the path. +if test "x$as_myself" = x; then + as_myself=$0 +fi +if test ! -f "$as_myself"; then + $as_echo "$as_myself: error: cannot find myself; rerun with an absolute file name" >&2 + exit 1 +fi + +# Unset variables that we do not need and which cause bugs (e.g. in +# pre-3.0 UWIN ksh). But do not cause bugs in bash 2.01; the "|| exit 1" +# suppresses any "Segmentation fault" message there. '((' could +# trigger a bug in pdksh 5.2.14. +for as_var in BASH_ENV ENV MAIL MAILPATH +do eval test x\${$as_var+set} = xset \ + && ( (unset $as_var) || exit 1) >/dev/null 2>&1 && unset $as_var || : +done +PS1='$ ' +PS2='> ' +PS4='+ ' + +# NLS nuisances. +LC_ALL=C +export LC_ALL +LANGUAGE=C +export LANGUAGE + +# CDPATH. +(unset CDPATH) >/dev/null 2>&1 && unset CDPATH + + +# as_fn_error STATUS ERROR [LINENO LOG_FD] +# ---------------------------------------- +# Output "`basename $0`: error: ERROR" to stderr. If LINENO and LOG_FD are +# provided, also output the error to LOG_FD, referencing LINENO. Then exit the +# script with STATUS, using 1 if that was 0. +as_fn_error () +{ + as_status=$1; test $as_status -eq 0 && as_status=1 + if test "$4"; then + as_lineno=${as_lineno-"$3"} as_lineno_stack=as_lineno_stack=$as_lineno_stack + $as_echo "$as_me:${as_lineno-$LINENO}: error: $2" >&$4 + fi + $as_echo "$as_me: error: $2" >&2 + as_fn_exit $as_status +} # as_fn_error + + +# as_fn_set_status STATUS +# ----------------------- +# Set $? to STATUS, without forking. +as_fn_set_status () +{ + return $1 +} # as_fn_set_status + +# as_fn_exit STATUS +# ----------------- +# Exit the shell with STATUS, even in a "trap 0" or "set -e" context. +as_fn_exit () +{ + set +e + as_fn_set_status $1 + exit $1 +} # as_fn_exit + +# as_fn_unset VAR +# --------------- +# Portably unset VAR. +as_fn_unset () +{ + { eval $1=; unset $1;} +} +as_unset=as_fn_unset +# as_fn_append VAR VALUE +# ---------------------- +# Append the text in VALUE to the end of the definition contained in VAR. Take +# advantage of any shell optimizations that allow amortized linear growth over +# repeated appends, instead of the typical quadratic growth present in naive +# implementations. +if (eval "as_var=1; as_var+=2; test x\$as_var = x12") 2>/dev/null; then : + eval 'as_fn_append () + { + eval $1+=\$2 + }' +else + as_fn_append () + { + eval $1=\$$1\$2 + } +fi # as_fn_append + +# as_fn_arith ARG... +# ------------------ +# Perform arithmetic evaluation on the ARGs, and store the result in the +# global $as_val. Take advantage of shells that can avoid forks. The arguments +# must be portable across $(()) and expr. +if (eval "test \$(( 1 + 1 )) = 2") 2>/dev/null; then : + eval 'as_fn_arith () + { + as_val=$(( $* )) + }' +else + as_fn_arith () + { + as_val=`expr "$@" || test $? -eq 1` + } +fi # as_fn_arith + + +if expr a : '\(a\)' >/dev/null 2>&1 && + test "X`expr 00001 : '.*\(...\)'`" = X001; then + as_expr=expr +else + as_expr=false +fi + +if (basename -- /) >/dev/null 2>&1 && test "X`basename -- / 2>&1`" = "X/"; then + as_basename=basename +else + as_basename=false +fi + +if (as_dir=`dirname -- /` && test "X$as_dir" = X/) >/dev/null 2>&1; then + as_dirname=dirname +else + as_dirname=false +fi + +as_me=`$as_basename -- "$0" || +$as_expr X/"$0" : '.*/\([^/][^/]*\)/*$' \| \ + X"$0" : 'X\(//\)$' \| \ + X"$0" : 'X\(/\)' \| . 2>/dev/null || +$as_echo X/"$0" | + sed '/^.*\/\([^/][^/]*\)\/*$/{ + s//\1/ + q + } + /^X\/\(\/\/\)$/{ + s//\1/ + q + } + /^X\/\(\/\).*/{ + s//\1/ + q + } + s/.*/./; q'` + +# Avoid depending upon Character Ranges. +as_cr_letters='abcdefghijklmnopqrstuvwxyz' +as_cr_LETTERS='ABCDEFGHIJKLMNOPQRSTUVWXYZ' +as_cr_Letters=$as_cr_letters$as_cr_LETTERS +as_cr_digits='0123456789' +as_cr_alnum=$as_cr_Letters$as_cr_digits + +ECHO_C= ECHO_N= ECHO_T= +case `echo -n x` in #((((( +-n*) + case `echo 'xy\c'` in + *c*) ECHO_T=' ';; # ECHO_T is single tab character. + xy) ECHO_C='\c';; + *) echo `echo ksh88 bug on AIX 6.1` > /dev/null + ECHO_T=' ';; + esac;; +*) + ECHO_N='-n';; +esac + +rm -f conf$$ conf$$.exe conf$$.file +if test -d conf$$.dir; then + rm -f conf$$.dir/conf$$.file +else + rm -f conf$$.dir + mkdir conf$$.dir 2>/dev/null +fi +if (echo >conf$$.file) 2>/dev/null; then + if ln -s conf$$.file conf$$ 2>/dev/null; then + as_ln_s='ln -s' + # ... but there are two gotchas: + # 1) On MSYS, both `ln -s file dir' and `ln file dir' fail. + # 2) DJGPP < 2.04 has no symlinks; `ln -s' creates a wrapper executable. + # In both cases, we have to default to `cp -pR'. + ln -s conf$$.file conf$$.dir 2>/dev/null && test ! -f conf$$.exe || + as_ln_s='cp -pR' + elif ln conf$$.file conf$$ 2>/dev/null; then + as_ln_s=ln + else + as_ln_s='cp -pR' + fi +else + as_ln_s='cp -pR' +fi +rm -f conf$$ conf$$.exe conf$$.dir/conf$$.file conf$$.file +rmdir conf$$.dir 2>/dev/null + + +# as_fn_mkdir_p +# ------------- +# Create "$as_dir" as a directory, including parents if necessary. +as_fn_mkdir_p () +{ + + case $as_dir in #( + -*) as_dir=./$as_dir;; + esac + test -d "$as_dir" || eval $as_mkdir_p || { + as_dirs= + while :; do + case $as_dir in #( + *\'*) as_qdir=`$as_echo "$as_dir" | sed "s/'/'\\\\\\\\''/g"`;; #'( + *) as_qdir=$as_dir;; + esac + as_dirs="'$as_qdir' $as_dirs" + as_dir=`$as_dirname -- "$as_dir" || +$as_expr X"$as_dir" : 'X\(.*[^/]\)//*[^/][^/]*/*$' \| \ + X"$as_dir" : 'X\(//\)[^/]' \| \ + X"$as_dir" : 'X\(//\)$' \| \ + X"$as_dir" : 'X\(/\)' \| . 2>/dev/null || +$as_echo X"$as_dir" | + sed '/^X\(.*[^/]\)\/\/*[^/][^/]*\/*$/{ + s//\1/ + q + } + /^X\(\/\/\)[^/].*/{ + s//\1/ + q + } + /^X\(\/\/\)$/{ + s//\1/ + q + } + /^X\(\/\).*/{ + s//\1/ + q + } + s/.*/./; q'` + test -d "$as_dir" && break + done + test -z "$as_dirs" || eval "mkdir $as_dirs" + } || test -d "$as_dir" || as_fn_error $? "cannot create directory $as_dir" + + +} # as_fn_mkdir_p +if mkdir -p . 2>/dev/null; then + as_mkdir_p='mkdir -p "$as_dir"' +else + test -d ./-p && rmdir ./-p + as_mkdir_p=false +fi + + +# as_fn_executable_p FILE +# ----------------------- +# Test if FILE is an executable regular file. +as_fn_executable_p () +{ + test -f "$1" && test -x "$1" +} # as_fn_executable_p +as_test_x='test -x' +as_executable_p=as_fn_executable_p + +# Sed expression to map a string onto a valid CPP name. +as_tr_cpp="eval sed 'y%*$as_cr_letters%P$as_cr_LETTERS%;s%[^_$as_cr_alnum]%_%g'" + +# Sed expression to map a string onto a valid variable name. +as_tr_sh="eval sed 'y%*+%pp%;s%[^_$as_cr_alnum]%_%g'" + + +exec 6>&1 +## ----------------------------------- ## +## Main body of $CONFIG_STATUS script. ## +## ----------------------------------- ## +# Save the log message, to keep $0 and so on meaningful, and to +# report actual input values of CONFIG_FILES etc. instead of their +# values after options handling. +ac_log=" +This file was extended by FreeSASA $as_me 2.0.1, which was +generated by GNU Autoconf 2.69. Invocation command line was + + CONFIG_FILES = $CONFIG_FILES + CONFIG_HEADERS = $CONFIG_HEADERS + CONFIG_LINKS = $CONFIG_LINKS + CONFIG_COMMANDS = $CONFIG_COMMANDS + $ $0 $@ + +on `(hostname || uname -n) 2>/dev/null | sed 1q` +" + +# Files that config.status was made for. +config_files=" Makefile src/Makefile doc/Makefile doc/Doxyfile tests/Makefile bindings/Makefile share/Makefile bindings/python/setup.py tests/test-cli bindings/check-python" +config_headers=" config.h" +config_commands=" depfiles" + +ac_cs_usage="\ +\`$as_me' instantiates files and other configuration actions +from templates according to the current configuration. Unless the files +and actions are specified as TAGs, all are instantiated by default. + +Usage: $0 [OPTION]... [TAG]... + + -h, --help print this help, then exit + -V, --version print version number and configuration settings, then exit + --config print configuration, then exit + -q, --quiet, --silent + do not print progress messages + -d, --debug don't remove temporary files + --recheck update $as_me by reconfiguring in the same conditions + --file=FILE[:TEMPLATE] + instantiate the configuration file FILE + --header=FILE[:TEMPLATE] + instantiate the configuration header FILE + +Configuration files: +$config_files + +Configuration headers: +$config_headers + +Configuration commands: +$config_commands + +Report bugs to the package provider." + +ac_cs_config="'--disable-xml' '--disable-json'" +ac_cs_version="\ +FreeSASA config.status 2.0.1 +configured by ./configure, generated by GNU Autoconf 2.69, + with options \"$ac_cs_config\" + +Copyright (C) 2012 Free Software Foundation, Inc. +This config.status script is free software; the Free Software Foundation +gives unlimited permission to copy, distribute and modify it." + +ac_pwd='/home/olek/agroscan/aggrescan3d/freesasa-2.0.1' +srcdir='.' +INSTALL='/usr/bin/install -c' +MKDIR_P='/bin/mkdir -p' +AWK='gawk' +test -n "$AWK" || AWK=awk +# The default lists apply if the user does not specify any file. +ac_need_defaults=: +while test $# != 0 +do + case $1 in + --*=?*) + ac_option=`expr "X$1" : 'X\([^=]*\)='` + ac_optarg=`expr "X$1" : 'X[^=]*=\(.*\)'` + ac_shift=: + ;; + --*=) + ac_option=`expr "X$1" : 'X\([^=]*\)='` + ac_optarg= + ac_shift=: + ;; + *) + ac_option=$1 + ac_optarg=$2 + ac_shift=shift + ;; + esac + + case $ac_option in + # Handling of the options. + -recheck | --recheck | --rechec | --reche | --rech | --rec | --re | --r) + ac_cs_recheck=: ;; + --version | --versio | --versi | --vers | --ver | --ve | --v | -V ) + $as_echo "$ac_cs_version"; exit ;; + --config | --confi | --conf | --con | --co | --c ) + $as_echo "$ac_cs_config"; exit ;; + --debug | --debu | --deb | --de | --d | -d ) + debug=: ;; + --file | --fil | --fi | --f ) + $ac_shift + case $ac_optarg in + *\'*) ac_optarg=`$as_echo "$ac_optarg" | sed "s/'/'\\\\\\\\''/g"` ;; + '') as_fn_error $? "missing file argument" ;; + esac + as_fn_append CONFIG_FILES " '$ac_optarg'" + ac_need_defaults=false;; + --header | --heade | --head | --hea ) + $ac_shift + case $ac_optarg in + *\'*) ac_optarg=`$as_echo "$ac_optarg" | sed "s/'/'\\\\\\\\''/g"` ;; + esac + as_fn_append CONFIG_HEADERS " '$ac_optarg'" + ac_need_defaults=false;; + --he | --h) + # Conflict between --help and --header + as_fn_error $? "ambiguous option: \`$1' +Try \`$0 --help' for more information.";; + --help | --hel | -h ) + $as_echo "$ac_cs_usage"; exit ;; + -q | -quiet | --quiet | --quie | --qui | --qu | --q \ + | -silent | --silent | --silen | --sile | --sil | --si | --s) + ac_cs_silent=: ;; + + # This is an error. + -*) as_fn_error $? "unrecognized option: \`$1' +Try \`$0 --help' for more information." ;; + + *) as_fn_append ac_config_targets " $1" + ac_need_defaults=false ;; + + esac + shift +done + +ac_configure_extra_args= + +if $ac_cs_silent; then + exec 6>/dev/null + ac_configure_extra_args="$ac_configure_extra_args --silent" +fi + +if $ac_cs_recheck; then + set X /bin/bash './configure' '--disable-xml' '--disable-json' $ac_configure_extra_args --no-create --no-recursion + shift + $as_echo "running CONFIG_SHELL=/bin/bash $*" >&6 + CONFIG_SHELL='/bin/bash' + export CONFIG_SHELL + exec "$@" +fi + +exec 5>>config.log +{ + echo + sed 'h;s/./-/g;s/^.../## /;s/...$/ ##/;p;x;p;x' <<_ASBOX +## Running $as_me. ## +_ASBOX + $as_echo "$ac_log" +} >&5 + +# +# INIT-COMMANDS +# +AMDEP_TRUE="" ac_aux_dir="." + + +# Handling of arguments. +for ac_config_target in $ac_config_targets +do + case $ac_config_target in + "config.h") CONFIG_HEADERS="$CONFIG_HEADERS config.h" ;; + "depfiles") CONFIG_COMMANDS="$CONFIG_COMMANDS depfiles" ;; + "Makefile") CONFIG_FILES="$CONFIG_FILES Makefile" ;; + "src/Makefile") CONFIG_FILES="$CONFIG_FILES src/Makefile" ;; + "doc/Makefile") CONFIG_FILES="$CONFIG_FILES doc/Makefile" ;; + "doc/Doxyfile") CONFIG_FILES="$CONFIG_FILES doc/Doxyfile" ;; + "tests/Makefile") CONFIG_FILES="$CONFIG_FILES tests/Makefile" ;; + "bindings/Makefile") CONFIG_FILES="$CONFIG_FILES bindings/Makefile" ;; + "share/Makefile") CONFIG_FILES="$CONFIG_FILES share/Makefile" ;; + "bindings/python/setup.py") CONFIG_FILES="$CONFIG_FILES bindings/python/setup.py" ;; + "tests/test-cli") CONFIG_FILES="$CONFIG_FILES tests/test-cli" ;; + "bindings/check-python") CONFIG_FILES="$CONFIG_FILES bindings/check-python" ;; + + *) as_fn_error $? "invalid argument: \`$ac_config_target'" "$LINENO" 5;; + esac +done + + +# If the user did not use the arguments to specify the items to instantiate, +# then the envvar interface is used. Set only those that are not. +# We use the long form for the default assignment because of an extremely +# bizarre bug on SunOS 4.1.3. +if $ac_need_defaults; then + test "${CONFIG_FILES+set}" = set || CONFIG_FILES=$config_files + test "${CONFIG_HEADERS+set}" = set || CONFIG_HEADERS=$config_headers + test "${CONFIG_COMMANDS+set}" = set || CONFIG_COMMANDS=$config_commands +fi + +# Have a temporary directory for convenience. Make it in the build tree +# simply because there is no reason against having it here, and in addition, +# creating and moving files from /tmp can sometimes cause problems. +# Hook for its removal unless debugging. +# Note that there is a small window in which the directory will not be cleaned: +# after its creation but before its name has been assigned to `$tmp'. +$debug || +{ + tmp= ac_tmp= + trap 'exit_status=$? + : "${ac_tmp:=$tmp}" + { test ! -d "$ac_tmp" || rm -fr "$ac_tmp"; } && exit $exit_status +' 0 + trap 'as_fn_exit 1' 1 2 13 15 +} +# Create a (secure) tmp directory for tmp files. + +{ + tmp=`(umask 077 && mktemp -d "./confXXXXXX") 2>/dev/null` && + test -d "$tmp" +} || +{ + tmp=./conf$$-$RANDOM + (umask 077 && mkdir "$tmp") +} || as_fn_error $? "cannot create a temporary directory in ." 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i < nfields; i++) { + key = field[i] + keylen = length(key) + if (S_is_set[key]) { + value = S[key] + line = substr(line, 1, len) "" value "" substr(line, len + keylen + 3) + len += length(value) + length(field[++i]) + substed = 1 + } else + len += 1 + keylen + } + + print line +} + +_ACAWK +if sed "s/$ac_cr//" < /dev/null > /dev/null 2>&1; then + sed "s/$ac_cr\$//; s/$ac_cr/$ac_cs_awk_cr/g" +else + cat +fi < "$ac_tmp/subs1.awk" > "$ac_tmp/subs.awk" \ + || as_fn_error $? "could not setup config files machinery" "$LINENO" 5 +fi # test -n "$CONFIG_FILES" + +# Set up the scripts for CONFIG_HEADERS section. +# No need to generate them if there are no CONFIG_HEADERS. +# This happens for instance with `./config.status Makefile'. +if test -n "$CONFIG_HEADERS"; then +cat >"$ac_tmp/defines.awk" <<\_ACAWK || +BEGIN { +D["PACKAGE_NAME"]=" \"FreeSASA\"" +D["PACKAGE_TARNAME"]=" \"freesasa\"" +D["PACKAGE_VERSION"]=" \"2.0.1\"" +D["PACKAGE_STRING"]=" \"FreeSASA 2.0.1\"" +D["PACKAGE_BUGREPORT"]=" \"\"" +D["PACKAGE_URL"]=" \"\"" +D["PACKAGE"]=" \"freesasa\"" +D["VERSION"]=" \"2.0.1\"" +D["REPORTBUG"]=" \"Report bugs to \"" +D["HOMEPAGE"]=" \"\"" +D["FREESASA_XMLNS"]=" \"http://freesasa.github.io/\"" +D["HAVE_LIBM"]=" 1" +D["HAVE_LIBDL"]=" 1" +D["STDC_HEADERS"]=" 1" +D["HAVE_SYS_TYPES_H"]=" 1" +D["HAVE_SYS_STAT_H"]=" 1" +D["HAVE_STDLIB_H"]=" 1" +D["HAVE_STRING_H"]=" 1" +D["HAVE_MEMORY_H"]=" 1" +D["HAVE_STRINGS_H"]=" 1" +D["HAVE_INTTYPES_H"]=" 1" +D["HAVE_STDINT_H"]=" 1" +D["HAVE_UNISTD_H"]=" 1" +D["HAVE_ALLOCA_H"]=" 1" +D["HAVE_ALLOCA"]=" 1" +D["HAVE_INTTYPES_H"]=" 1" +D["HAVE_LIBINTL_H"]=" 1" +D["HAVE_MALLOC_H"]=" 1" +D["HAVE_STDDEF_H"]=" 1" +D["HAVE_STDLIB_H"]=" 1" +D["HAVE_STRING_H"]=" 1" +D["HAVE_STRINGS_H"]=" 1" +D["HAVE_SYS_TIME_H"]=" 1" +D["HAVE_UNISTD_H"]=" 1" +D["HAVE_DLFCN_H"]=" 1" +D["restrict"]=" __restrict" +D["HAVE_STDLIB_H"]=" 1" +D["HAVE_MALLOC"]=" 1" +D["HAVE_STDLIB_H"]=" 1" +D["HAVE_REALLOC"]=" 1" +D["HAVE_MEMSET"]=" 1" +D["HAVE_MKDIR"]=" 1" +D["HAVE_SQRT"]=" 1" +D["HAVE_STRCHR"]=" 1" +D["HAVE_STRDUP"]=" 1" +D["HAVE_STRERROR"]=" 1" +D["HAVE_STRNCASECMP"]=" 1" +D["HAVE_GETOPT_LONG"]=" 1" +D["HAVE_GETLINE"]=" 1" +D["HAVE_LIBPTHREAD"]=" 1" +D["USE_THREADS"]=" 1" +D["USE_XML"]=" 0" +D["USE_JSON"]=" 0" +D["USE_CHECK"]=" 0" + for (key in D) D_is_set[key] = 1 + FS = "" +} +/^[\t ]*#[\t ]*(define|undef)[\t ]+[_abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ][_abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789]*([\t (]|$)/ { + line = $ 0 + split(line, arg, " ") + if (arg[1] == "#") { + defundef = arg[2] + mac1 = arg[3] + } else { + defundef = substr(arg[1], 2) + mac1 = arg[2] + } + split(mac1, mac2, "(") #) + macro = mac2[1] + prefix = substr(line, 1, index(line, defundef) - 1) + if (D_is_set[macro]) { + # Preserve the white space surrounding the "#". + print prefix "define", macro P[macro] D[macro] + next + } else { + # Replace #undef with comments. This is necessary, for example, + # in the case of _POSIX_SOURCE, which is predefined and required + # on some systems where configure will not decide to define it. + if (defundef == "undef") { + print "/*", prefix defundef, macro, "*/" + next + } + } +} +{ print } +_ACAWK + as_fn_error $? "could not setup config headers machinery" "$LINENO" 5 +fi # test -n "$CONFIG_HEADERS" + + +eval set X " :F $CONFIG_FILES :H $CONFIG_HEADERS :C $CONFIG_COMMANDS" +shift +for ac_tag +do + case $ac_tag in + :[FHLC]) ac_mode=$ac_tag; continue;; + esac + case $ac_mode$ac_tag in + :[FHL]*:*);; + :L* | :C*:*) as_fn_error $? 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"cannot create directory $as_dir" + + +} # as_fn_mkdir_p + +# as_fn_executable_p FILE +# ----------------------- +# Test if FILE is an executable regular file. +as_fn_executable_p () +{ + test -f "$1" && test -x "$1" +} # as_fn_executable_p +# as_fn_append VAR VALUE +# ---------------------- +# Append the text in VALUE to the end of the definition contained in VAR. Take +# advantage of any shell optimizations that allow amortized linear growth over +# repeated appends, instead of the typical quadratic growth present in naive +# implementations. +if (eval "as_var=1; as_var+=2; test x\$as_var = x12") 2>/dev/null; then : + eval 'as_fn_append () + { + eval $1+=\$2 + }' +else + as_fn_append () + { + eval $1=\$$1\$2 + } +fi # as_fn_append + +# as_fn_arith ARG... +# ------------------ +# Perform arithmetic evaluation on the ARGs, and store the result in the +# global $as_val. Take advantage of shells that can avoid forks. The arguments +# must be portable across $(()) and expr. +if (eval "test \$(( 1 + 1 )) = 2") 2>/dev/null; then : + eval 'as_fn_arith () + { + as_val=$(( $* )) + }' +else + as_fn_arith () + { + as_val=`expr "$@" || test $? -eq 1` + } +fi # as_fn_arith + + +# as_fn_error STATUS ERROR [LINENO LOG_FD] +# ---------------------------------------- +# Output "`basename $0`: error: ERROR" to stderr. If LINENO and LOG_FD are +# provided, also output the error to LOG_FD, referencing LINENO. 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McMahon (1931-1989) for sed's syntax. :-) + sed -n ' + p + /[$]LINENO/= + ' <$as_myself | + sed ' + s/[$]LINENO.*/&-/ + t lineno + b + :lineno + N + :loop + s/[$]LINENO\([^'$as_cr_alnum'_].*\n\)\(.*\)/\2\1\2/ + t loop + s/-\n.*// + ' >$as_me.lineno && + chmod +x "$as_me.lineno" || + { $as_echo "$as_me: error: cannot create $as_me.lineno; rerun with a POSIX shell" >&2; as_fn_exit 1; } + + # If we had to re-execute with $CONFIG_SHELL, we're ensured to have + # already done that, so ensure we don't try to do so again and fall + # in an infinite loop. This has already happened in practice. + _as_can_reexec=no; export _as_can_reexec + # Don't try to exec as it changes $[0], causing all sort of problems + # (the dirname of $[0] is not the place where we might find the + # original and so on. Autoconf is especially sensitive to this). + . "./$as_me.lineno" + # Exit status is that of the last command. + exit +} + +ECHO_C= ECHO_N= ECHO_T= +case `echo -n x` in #((((( +-n*) + case `echo 'xy\c'` in + *c*) ECHO_T=' ';; # ECHO_T is single tab character. + xy) ECHO_C='\c';; + *) echo `echo ksh88 bug on AIX 6.1` > /dev/null + ECHO_T=' ';; + esac;; +*) + ECHO_N='-n';; +esac + +rm -f conf$$ conf$$.exe conf$$.file +if test -d conf$$.dir; then + rm -f conf$$.dir/conf$$.file +else + rm -f conf$$.dir + mkdir conf$$.dir 2>/dev/null +fi +if (echo >conf$$.file) 2>/dev/null; then + if ln -s conf$$.file conf$$ 2>/dev/null; then + as_ln_s='ln -s' + # ... but there are two gotchas: + # 1) On MSYS, both `ln -s file dir' and `ln file dir' fail. + # 2) DJGPP < 2.04 has no symlinks; `ln -s' creates a wrapper executable. + # In both cases, we have to default to `cp -pR'. + ln -s conf$$.file conf$$.dir 2>/dev/null && test ! -f conf$$.exe || + as_ln_s='cp -pR' + elif ln conf$$.file conf$$ 2>/dev/null; then + as_ln_s=ln + else + as_ln_s='cp -pR' + 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See below for descriptions of some of the useful variables. + +Defaults for the options are specified in brackets. + +Configuration: + -h, --help display this help and exit + --help=short display options specific to this package + --help=recursive display the short help of all the included packages + -V, --version display version information and exit + -q, --quiet, --silent do not print \`checking ...' messages + --cache-file=FILE cache test results in FILE [disabled] + -C, --config-cache alias for \`--cache-file=config.cache' + -n, --no-create do not create output files + --srcdir=DIR find the sources in DIR [configure dir or \`..'] + +Installation directories: + --prefix=PREFIX install architecture-independent files in PREFIX + [$ac_default_prefix] + --exec-prefix=EPREFIX install architecture-dependent files in EPREFIX + [PREFIX] + +By default, \`make install' will install all the files in +\`$ac_default_prefix/bin', \`$ac_default_prefix/lib' etc. You can specify +an installation prefix other than \`$ac_default_prefix' using \`--prefix', +for instance \`--prefix=\$HOME'. + +For better control, use the options below. + +Fine tuning of the installation directories: + --bindir=DIR user executables [EPREFIX/bin] + --sbindir=DIR system admin executables [EPREFIX/sbin] + --libexecdir=DIR program executables [EPREFIX/libexec] + --sysconfdir=DIR read-only single-machine data [PREFIX/etc] + --sharedstatedir=DIR modifiable architecture-independent data [PREFIX/com] + --localstatedir=DIR modifiable single-machine data [PREFIX/var] + --libdir=DIR object code libraries [EPREFIX/lib] + --includedir=DIR C header files [PREFIX/include] + --oldincludedir=DIR C header files for non-gcc [/usr/include] + --datarootdir=DIR read-only arch.-independent data root [PREFIX/share] + --datadir=DIR read-only architecture-independent data [DATAROOTDIR] + --infodir=DIR info documentation [DATAROOTDIR/info] + --localedir=DIR locale-dependent data [DATAROOTDIR/locale] + --mandir=DIR man documentation [DATAROOTDIR/man] + --docdir=DIR documentation root [DATAROOTDIR/doc/freesasa] + --htmldir=DIR html documentation [DOCDIR] + --dvidir=DIR dvi documentation [DOCDIR] + --pdfdir=DIR pdf documentation [DOCDIR] + --psdir=DIR ps documentation [DOCDIR] +_ACEOF + + cat <<\_ACEOF + +Program names: + --program-prefix=PREFIX prepend PREFIX to installed program names + --program-suffix=SUFFIX append SUFFIX to installed program names + --program-transform-name=PROGRAM run sed PROGRAM on installed program names +_ACEOF +fi + +if test -n "$ac_init_help"; then + case $ac_init_help in + short | recursive ) echo "Configuration of FreeSASA 2.0.1:";; + esac + cat <<\_ACEOF + +Optional Features: + --disable-option-checking ignore unrecognized --enable/--with options + --disable-FEATURE do not include FEATURE (same as --enable-FEATURE=no) + --enable-FEATURE[=ARG] include FEATURE [ARG=yes] + --enable-silent-rules less verbose build output (undo: "make V=1") + --disable-silent-rules verbose build output (undo: "make V=0") + --enable-dependency-tracking + do not reject slow dependency extractors + --disable-dependency-tracking + speeds up one-time build + --disable-threads Build without support for multiple threads + --disable-xml Build without support for XML output + --enable-json Build without support for JSON output + --enable-python-bindings + Build Python bindings using Cython + --enable-parser-generator + Regenerate parser/lexer using Flex and Bison (for + developers) + --enable-doxygen Build Doxygen html-documentation + --enable-check Enable the Check unit testing framework + --enable-gcov Compile with Gcov to measure coverage + --disable-CLI-tests Disable testing of command-line interface. 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"newly created file is older than distributed files! +Check your system clock" "$LINENO" 5 +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5 +$as_echo "yes" >&6; } +# If we didn't sleep, we still need to ensure time stamps of config.status and +# generated files are strictly newer. +am_sleep_pid= +if grep 'slept: no' conftest.file >/dev/null 2>&1; then + ( sleep 1 ) & + am_sleep_pid=$! +fi + +rm -f conftest.file + +test "$program_prefix" != NONE && + program_transform_name="s&^&$program_prefix&;$program_transform_name" +# Use a double $ so make ignores it. +test "$program_suffix" != NONE && + program_transform_name="s&\$&$program_suffix&;$program_transform_name" +# Double any \ or $. +# By default was `s,x,x', remove it if useless. +ac_script='s/[\\$]/&&/g;s/;s,x,x,$//' +program_transform_name=`$as_echo "$program_transform_name" | sed "$ac_script"` + +# Expand $ac_aux_dir to an absolute path. +am_aux_dir=`cd "$ac_aux_dir" && pwd` + +if test x"${MISSING+set}" != xset; then + case $am_aux_dir in + *\ * | *\ *) + MISSING="\${SHELL} \"$am_aux_dir/missing\"" ;; + *) + MISSING="\${SHELL} $am_aux_dir/missing" ;; + esac +fi +# Use eval to expand $SHELL +if eval "$MISSING --is-lightweight"; then + am_missing_run="$MISSING " +else + am_missing_run= + { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: 'missing' script is too old or missing" >&5 +$as_echo "$as_me: WARNING: 'missing' script is too old or missing" >&2;} +fi + +if test x"${install_sh+set}" != xset; then + case $am_aux_dir in + *\ * | *\ *) + install_sh="\${SHELL} '$am_aux_dir/install-sh'" ;; + *) + install_sh="\${SHELL} $am_aux_dir/install-sh" + esac +fi + +# Installed binaries are usually stripped using 'strip' when the user +# run "make install-strip". However 'strip' might not be the right +# tool to use in cross-compilation environments, therefore Automake +# will honor the 'STRIP' environment variable to overrule this program. +if test "$cross_compiling" != no; then + if test -n "$ac_tool_prefix"; then + # Extract the first word of "${ac_tool_prefix}strip", so it can be a program name with args. +set dummy ${ac_tool_prefix}strip; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_STRIP+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$STRIP"; then + ac_cv_prog_STRIP="$STRIP" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_STRIP="${ac_tool_prefix}strip" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +STRIP=$ac_cv_prog_STRIP +if test -n "$STRIP"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $STRIP" >&5 +$as_echo "$STRIP" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + +fi +if test -z "$ac_cv_prog_STRIP"; then + ac_ct_STRIP=$STRIP + # Extract the first word of "strip", so it can be a program name with args. +set dummy strip; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_ac_ct_STRIP+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$ac_ct_STRIP"; then + ac_cv_prog_ac_ct_STRIP="$ac_ct_STRIP" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_ac_ct_STRIP="strip" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +ac_ct_STRIP=$ac_cv_prog_ac_ct_STRIP +if test -n "$ac_ct_STRIP"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_STRIP" >&5 +$as_echo "$ac_ct_STRIP" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + if test "x$ac_ct_STRIP" = x; then + STRIP=":" + else + case $cross_compiling:$ac_tool_warned in +yes:) +{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 +$as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} +ac_tool_warned=yes ;; +esac + STRIP=$ac_ct_STRIP + fi +else + STRIP="$ac_cv_prog_STRIP" +fi + +fi +INSTALL_STRIP_PROGRAM="\$(install_sh) -c -s" + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for a thread-safe mkdir -p" >&5 +$as_echo_n "checking for a thread-safe mkdir -p... " >&6; } +if test -z "$MKDIR_P"; then + if ${ac_cv_path_mkdir+:} false; then : + $as_echo_n "(cached) " >&6 +else + as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH$PATH_SEPARATOR/opt/sfw/bin +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_prog in mkdir gmkdir; do + for ac_exec_ext in '' $ac_executable_extensions; do + as_fn_executable_p "$as_dir/$ac_prog$ac_exec_ext" || continue + case `"$as_dir/$ac_prog$ac_exec_ext" --version 2>&1` in #( + 'mkdir (GNU coreutils) '* | \ + 'mkdir (coreutils) '* | \ + 'mkdir (fileutils) '4.1*) + ac_cv_path_mkdir=$as_dir/$ac_prog$ac_exec_ext + break 3;; + esac + done + done + done +IFS=$as_save_IFS + +fi + + test -d ./--version && rmdir ./--version + if test "${ac_cv_path_mkdir+set}" = set; then + MKDIR_P="$ac_cv_path_mkdir -p" + else + # As a last resort, use the slow shell script. Don't cache a + # value for MKDIR_P within a source directory, because that will + # break other packages using the cache if that directory is + # removed, or if the value is a relative name. + MKDIR_P="$ac_install_sh -d" + fi +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $MKDIR_P" >&5 +$as_echo "$MKDIR_P" >&6; } + +for ac_prog in gawk mawk nawk awk +do + # Extract the first word of "$ac_prog", so it can be a program name with args. +set dummy $ac_prog; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_AWK+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$AWK"; then + ac_cv_prog_AWK="$AWK" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_AWK="$ac_prog" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +AWK=$ac_cv_prog_AWK +if test -n "$AWK"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $AWK" >&5 +$as_echo "$AWK" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + + test -n "$AWK" && break +done + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether ${MAKE-make} sets \$(MAKE)" >&5 +$as_echo_n "checking whether ${MAKE-make} sets \$(MAKE)... " >&6; } +set x ${MAKE-make} +ac_make=`$as_echo "$2" | sed 's/+/p/g; s/[^a-zA-Z0-9_]/_/g'` +if eval \${ac_cv_prog_make_${ac_make}_set+:} false; then : + $as_echo_n "(cached) " >&6 +else + cat >conftest.make <<\_ACEOF +SHELL = /bin/sh +all: + @echo '@@@%%%=$(MAKE)=@@@%%%' +_ACEOF +# GNU make sometimes prints "make[1]: Entering ...", which would confuse us. +case `${MAKE-make} -f conftest.make 2>/dev/null` in + *@@@%%%=?*=@@@%%%*) + eval ac_cv_prog_make_${ac_make}_set=yes;; + *) + eval ac_cv_prog_make_${ac_make}_set=no;; +esac +rm -f conftest.make +fi +if eval test \$ac_cv_prog_make_${ac_make}_set = yes; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5 +$as_echo "yes" >&6; } + SET_MAKE= +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } + SET_MAKE="MAKE=${MAKE-make}" +fi + +rm -rf .tst 2>/dev/null +mkdir .tst 2>/dev/null +if test -d .tst; then + am__leading_dot=. +else + am__leading_dot=_ +fi +rmdir .tst 2>/dev/null + +# Check whether --enable-silent-rules was given. +if test "${enable_silent_rules+set}" = set; then : + enableval=$enable_silent_rules; +fi + +case $enable_silent_rules in # ((( + yes) AM_DEFAULT_VERBOSITY=0;; + no) AM_DEFAULT_VERBOSITY=1;; + *) AM_DEFAULT_VERBOSITY=1;; +esac +am_make=${MAKE-make} +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $am_make supports nested variables" >&5 +$as_echo_n "checking whether $am_make supports nested variables... " >&6; } +if ${am_cv_make_support_nested_variables+:} false; then : + $as_echo_n "(cached) " >&6 +else + if $as_echo 'TRUE=$(BAR$(V)) +BAR0=false +BAR1=true +V=1 +am__doit: + @$(TRUE) +.PHONY: am__doit' | $am_make -f - >/dev/null 2>&1; then + am_cv_make_support_nested_variables=yes +else + am_cv_make_support_nested_variables=no +fi +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $am_cv_make_support_nested_variables" >&5 +$as_echo "$am_cv_make_support_nested_variables" >&6; } +if test $am_cv_make_support_nested_variables = yes; then + AM_V='$(V)' + AM_DEFAULT_V='$(AM_DEFAULT_VERBOSITY)' +else + AM_V=$AM_DEFAULT_VERBOSITY + AM_DEFAULT_V=$AM_DEFAULT_VERBOSITY +fi +AM_BACKSLASH='\' + +if test "`cd $srcdir && pwd`" != "`pwd`"; then + # Use -I$(srcdir) only when $(srcdir) != ., so that make's output + # is not polluted with repeated "-I." + am__isrc=' -I$(srcdir)' + # test to see if srcdir already configured + if test -f $srcdir/config.status; then + as_fn_error $? "source directory already configured; run \"make distclean\" there first" "$LINENO" 5 + fi +fi + +# test whether we have cygpath +if test -z "$CYGPATH_W"; then + if (cygpath --version) >/dev/null 2>/dev/null; then + CYGPATH_W='cygpath -w' + else + CYGPATH_W=echo + fi +fi + + +# Define the identity of the package. + PACKAGE='freesasa' + VERSION='2.0.1' + + +cat >>confdefs.h <<_ACEOF +#define PACKAGE "$PACKAGE" +_ACEOF + + +cat >>confdefs.h <<_ACEOF +#define VERSION "$VERSION" +_ACEOF + +# Some tools Automake needs. + +ACLOCAL=${ACLOCAL-"${am_missing_run}aclocal-${am__api_version}"} + + +AUTOCONF=${AUTOCONF-"${am_missing_run}autoconf"} + + +AUTOMAKE=${AUTOMAKE-"${am_missing_run}automake-${am__api_version}"} + + +AUTOHEADER=${AUTOHEADER-"${am_missing_run}autoheader"} + + +MAKEINFO=${MAKEINFO-"${am_missing_run}makeinfo"} + +# For better backward compatibility. To be removed once Automake 1.9.x +# dies out for good. For more background, see: +# +# +mkdir_p='$(MKDIR_P)' + +# We need awk for the "check" target (and possibly the TAP driver). The +# system "awk" is bad on some platforms. +# Always define AMTAR for backward compatibility. Yes, it's still used +# in the wild :-( We should find a proper way to deprecate it ... +AMTAR='$${TAR-tar}' + + +# We'll loop over all known methods to create a tar archive until one works. +_am_tools='gnutar pax cpio none' + +am__tar='$${TAR-tar} chof - "$$tardir"' am__untar='$${TAR-tar} xf -' + + + + + + +# POSIX will say in a future version that running "rm -f" with no argument +# is OK; and we want to be able to make that assumption in our Makefile +# recipes. So use an aggressive probe to check that the usage we want is +# actually supported "in the wild" to an acceptable degree. +# See automake bug#10828. +# To make any issue more visible, cause the running configure to be aborted +# by default if the 'rm' program in use doesn't match our expectations; the +# user can still override this though. +if rm -f && rm -fr && rm -rf; then : OK; else + cat >&2 <<'END' +Oops! + +Your 'rm' program seems unable to run without file operands specified +on the command line, even when the '-f' option is present. This is contrary +to the behaviour of most rm programs out there, and not conforming with +the upcoming POSIX standard: + +Please tell bug-automake@gnu.org about your system, including the value +of your $PATH and any error possibly output before this message. This +can help us improve future automake versions. + +END + if test x"$ACCEPT_INFERIOR_RM_PROGRAM" = x"yes"; then + echo 'Configuration will proceed anyway, since you have set the' >&2 + echo 'ACCEPT_INFERIOR_RM_PROGRAM variable to "yes"' >&2 + echo >&2 + else + cat >&2 <<'END' +Aborting the configuration process, to ensure you take notice of the issue. + +You can download and install GNU coreutils to get an 'rm' implementation +that behaves properly: . + +If you want to complete the configuration process using your problematic +'rm' anyway, export the environment variable ACCEPT_INFERIOR_RM_PROGRAM +to "yes", and re-run configure. + +END + as_fn_error $? "Your 'rm' program is bad, sorry." "$LINENO" 5 + fi +fi + + +ac_config_headers="$ac_config_headers config.h" + +# =========================================================================== +# http://www.gnu.org/software/autoconf-archive/ax_compare_version.html +# =========================================================================== +# +# SYNOPSIS +# +# AX_COMPARE_VERSION(VERSION_A, OP, VERSION_B, [ACTION-IF-TRUE], [ACTION-IF-FALSE]) +# +# DESCRIPTION +# +# This macro compares two version strings. Due to the various number of +# minor-version numbers that can exist, and the fact that string +# comparisons are not compatible with numeric comparisons, this is not +# necessarily trivial to do in a autoconf script. This macro makes doing +# these comparisons easy. +# +# The six basic comparisons are available, as well as checking equality +# limited to a certain number of minor-version levels. +# +# The operator OP determines what type of comparison to do, and can be one +# of: +# +# eq - equal (test A == B) +# ne - not equal (test A != B) +# le - less than or equal (test A <= B) +# ge - greater than or equal (test A >= B) +# lt - less than (test A < B) +# gt - greater than (test A > B) +# +# Additionally, the eq and ne operator can have a number after it to limit +# the test to that number of minor versions. +# +# eq0 - equal up to the length of the shorter version +# ne0 - not equal up to the length of the shorter version +# eqN - equal up to N sub-version levels +# neN - not equal up to N sub-version levels +# +# When the condition is true, shell commands ACTION-IF-TRUE are run, +# otherwise shell commands ACTION-IF-FALSE are run. The environment +# variable 'ax_compare_version' is always set to either 'true' or 'false' +# as well. +# +# Examples: +# +# AX_COMPARE_VERSION([3.15.7],[lt],[3.15.8]) +# AX_COMPARE_VERSION([3.15],[lt],[3.15.8]) +# +# would both be true. +# +# AX_COMPARE_VERSION([3.15.7],[eq],[3.15.8]) +# AX_COMPARE_VERSION([3.15],[gt],[3.15.8]) +# +# would both be false. +# +# AX_COMPARE_VERSION([3.15.7],[eq2],[3.15.8]) +# +# would be true because it is only comparing two minor versions. +# +# AX_COMPARE_VERSION([3.15.7],[eq0],[3.15]) +# +# would be true because it is only comparing the lesser number of minor +# versions of the two values. +# +# Note: The characters that separate the version numbers do not matter. An +# empty string is the same as version 0. OP is evaluated by autoconf, not +# configure, so must be a string, not a variable. +# +# The author would like to acknowledge Guido Draheim whose advice about +# the m4_case and m4_ifvaln functions make this macro only include the +# portions necessary to perform the specific comparison specified by the +# OP argument in the final configure script. +# +# LICENSE +# +# Copyright (c) 2008 Tim Toolan +# +# Copying and distribution of this file, with or without modification, are +# permitted in any medium without royalty provided the copyright notice +# and this notice are preserved. This file is offered as-is, without any +# warranty. + +#serial 11 + + + +$as_echo "#define REPORTBUG \"Report bugs to \"" >>confdefs.h + + +$as_echo "#define HOMEPAGE \"\"" >>confdefs.h + + +$as_echo "#define FREESASA_XMLNS \"http://freesasa.github.io/\"" >>confdefs.h + + +# Checks for programs. +ac_ext=c +ac_cpp='$CPP $CPPFLAGS' +ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' +ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' +ac_compiler_gnu=$ac_cv_c_compiler_gnu +if test -n "$ac_tool_prefix"; then + # Extract the first word of "${ac_tool_prefix}gcc", so it can be a program name with args. +set dummy ${ac_tool_prefix}gcc; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_CC+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$CC"; then + ac_cv_prog_CC="$CC" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_CC="${ac_tool_prefix}gcc" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +CC=$ac_cv_prog_CC +if test -n "$CC"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $CC" >&5 +$as_echo "$CC" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + +fi +if test -z "$ac_cv_prog_CC"; then + ac_ct_CC=$CC + # Extract the first word of "gcc", so it can be a program name with args. +set dummy gcc; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_ac_ct_CC+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$ac_ct_CC"; then + ac_cv_prog_ac_ct_CC="$ac_ct_CC" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_ac_ct_CC="gcc" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +ac_ct_CC=$ac_cv_prog_ac_ct_CC +if test -n "$ac_ct_CC"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_CC" >&5 +$as_echo "$ac_ct_CC" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + if test "x$ac_ct_CC" = x; then + CC="" + else + case $cross_compiling:$ac_tool_warned in +yes:) +{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 +$as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} +ac_tool_warned=yes ;; +esac + CC=$ac_ct_CC + fi +else + CC="$ac_cv_prog_CC" +fi + +if test -z "$CC"; then + if test -n "$ac_tool_prefix"; then + # Extract the first word of "${ac_tool_prefix}cc", so it can be a program name with args. +set dummy ${ac_tool_prefix}cc; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_CC+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$CC"; then + ac_cv_prog_CC="$CC" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_CC="${ac_tool_prefix}cc" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +CC=$ac_cv_prog_CC +if test -n "$CC"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $CC" >&5 +$as_echo "$CC" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + + fi +fi +if test -z "$CC"; then + # Extract the first word of "cc", so it can be a program name with args. +set dummy cc; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_CC+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$CC"; then + ac_cv_prog_CC="$CC" # Let the user override the test. +else + ac_prog_rejected=no +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + if test "$as_dir/$ac_word$ac_exec_ext" = "/usr/ucb/cc"; then + ac_prog_rejected=yes + continue + fi + ac_cv_prog_CC="cc" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +if test $ac_prog_rejected = yes; then + # We found a bogon in the path, so make sure we never use it. + set dummy $ac_cv_prog_CC + shift + if test $# != 0; then + # We chose a different compiler from the bogus one. + # However, it has the same basename, so the bogon will be chosen + # first if we set CC to just the basename; use the full file name. + shift + ac_cv_prog_CC="$as_dir/$ac_word${1+' '}$@" + fi +fi +fi +fi +CC=$ac_cv_prog_CC +if test -n "$CC"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $CC" >&5 +$as_echo "$CC" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + +fi +if test -z "$CC"; then + if test -n "$ac_tool_prefix"; then + for ac_prog in cl.exe + do + # Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args. +set dummy $ac_tool_prefix$ac_prog; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_CC+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$CC"; then + ac_cv_prog_CC="$CC" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_CC="$ac_tool_prefix$ac_prog" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +CC=$ac_cv_prog_CC +if test -n "$CC"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $CC" >&5 +$as_echo "$CC" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + + test -n "$CC" && break + done +fi +if test -z "$CC"; then + ac_ct_CC=$CC + for ac_prog in cl.exe +do + # Extract the first word of "$ac_prog", so it can be a program name with args. +set dummy $ac_prog; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_ac_ct_CC+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$ac_ct_CC"; then + ac_cv_prog_ac_ct_CC="$ac_ct_CC" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_ac_ct_CC="$ac_prog" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +ac_ct_CC=$ac_cv_prog_ac_ct_CC +if test -n "$ac_ct_CC"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_CC" >&5 +$as_echo "$ac_ct_CC" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + + test -n "$ac_ct_CC" && break +done + + if test "x$ac_ct_CC" = x; then + CC="" + else + case $cross_compiling:$ac_tool_warned in +yes:) +{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 +$as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} +ac_tool_warned=yes ;; +esac + CC=$ac_ct_CC + fi +fi + +fi + + +test -z "$CC" && { { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5 +$as_echo "$as_me: error: in \`$ac_pwd':" >&2;} +as_fn_error $? "no acceptable C compiler found in \$PATH +See \`config.log' for more details" "$LINENO" 5; } + +# Provide some information about the compiler. +$as_echo "$as_me:${as_lineno-$LINENO}: checking for C compiler version" >&5 +set X $ac_compile +ac_compiler=$2 +for ac_option in --version -v -V -qversion; do + { { ac_try="$ac_compiler $ac_option >&5" +case "(($ac_try" in + *\"* | *\`* | *\\*) ac_try_echo=\$ac_try;; + *) ac_try_echo=$ac_try;; +esac +eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\"" +$as_echo "$ac_try_echo"; } >&5 + (eval "$ac_compiler $ac_option >&5") 2>conftest.err + ac_status=$? + if test -s conftest.err; then + sed '10a\ +... rest of stderr output deleted ... + 10q' conftest.err >conftest.er1 + cat conftest.er1 >&5 + fi + rm -f conftest.er1 conftest.err + $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 + test $ac_status = 0; } +done + +cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +int +main () +{ + + ; + return 0; +} +_ACEOF +ac_clean_files_save=$ac_clean_files +ac_clean_files="$ac_clean_files a.out a.out.dSYM a.exe b.out" +# Try to create an executable without -o first, disregard a.out. +# It will help us diagnose broken compilers, and finding out an intuition +# of exeext. +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the C compiler works" >&5 +$as_echo_n "checking whether the C compiler works... " >&6; } +ac_link_default=`$as_echo "$ac_link" | sed 's/ -o *conftest[^ ]*//'` + +# The possible output files: +ac_files="a.out conftest.exe conftest a.exe a_out.exe b.out conftest.*" + +ac_rmfiles= +for ac_file in $ac_files +do + case $ac_file in + *.$ac_ext | *.xcoff | *.tds | *.d | *.pdb | *.xSYM | *.bb | *.bbg | *.map | *.inf | *.dSYM | *.o | *.obj ) ;; + * ) ac_rmfiles="$ac_rmfiles $ac_file";; + esac +done +rm -f $ac_rmfiles + +if { { ac_try="$ac_link_default" +case "(($ac_try" in + *\"* | *\`* | *\\*) ac_try_echo=\$ac_try;; + *) ac_try_echo=$ac_try;; +esac +eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\"" +$as_echo "$ac_try_echo"; } >&5 + (eval "$ac_link_default") 2>&5 + ac_status=$? + $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 + test $ac_status = 0; }; then : + # Autoconf-2.13 could set the ac_cv_exeext variable to `no'. +# So ignore a value of `no', otherwise this would lead to `EXEEXT = no' +# in a Makefile. We should not override ac_cv_exeext if it was cached, +# so that the user can short-circuit this test for compilers unknown to +# Autoconf. +for ac_file in $ac_files '' +do + test -f "$ac_file" || continue + case $ac_file in + *.$ac_ext | *.xcoff | *.tds | *.d | *.pdb | *.xSYM | *.bb | *.bbg | *.map | *.inf | *.dSYM | *.o | *.obj ) + ;; + [ab].out ) + # We found the default executable, but exeext='' is most + # certainly right. + break;; + *.* ) + if test "${ac_cv_exeext+set}" = set && test "$ac_cv_exeext" != no; + then :; else + ac_cv_exeext=`expr "$ac_file" : '[^.]*\(\..*\)'` + fi + # We set ac_cv_exeext here because the later test for it is not + # safe: cross compilers may not add the suffix if given an `-o' + # argument, so we may need to know it at that point already. + # Even if this section looks crufty: it has the advantage of + # actually working. + break;; + * ) + break;; + esac +done +test "$ac_cv_exeext" = no && ac_cv_exeext= + +else + ac_file='' +fi +if test -z "$ac_file"; then : + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +$as_echo "$as_me: failed program was:" >&5 +sed 's/^/| /' conftest.$ac_ext >&5 + +{ { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5 +$as_echo "$as_me: error: in \`$ac_pwd':" >&2;} +as_fn_error 77 "C compiler cannot create executables +See \`config.log' for more details" "$LINENO" 5; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5 +$as_echo "yes" >&6; } +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for C compiler default output file name" >&5 +$as_echo_n "checking for C compiler default output file name... " >&6; } +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_file" >&5 +$as_echo "$ac_file" >&6; } +ac_exeext=$ac_cv_exeext + +rm -f -r a.out a.out.dSYM a.exe conftest$ac_cv_exeext b.out +ac_clean_files=$ac_clean_files_save +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for suffix of executables" >&5 +$as_echo_n "checking for suffix of executables... " >&6; } +if { { ac_try="$ac_link" +case "(($ac_try" in + *\"* | *\`* | *\\*) ac_try_echo=\$ac_try;; + *) ac_try_echo=$ac_try;; +esac +eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\"" +$as_echo "$ac_try_echo"; } >&5 + (eval "$ac_link") 2>&5 + ac_status=$? + $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 + test $ac_status = 0; }; then : + # If both `conftest.exe' and `conftest' are `present' (well, observable) +# catch `conftest.exe'. For instance with Cygwin, `ls conftest' will +# work properly (i.e., refer to `conftest.exe'), while it won't with +# `rm'. +for ac_file in conftest.exe conftest conftest.*; do + test -f "$ac_file" || continue + case $ac_file in + *.$ac_ext | *.xcoff | *.tds | *.d | *.pdb | *.xSYM | *.bb | *.bbg | *.map | *.inf | *.dSYM | *.o | *.obj ) ;; + *.* ) ac_cv_exeext=`expr "$ac_file" : '[^.]*\(\..*\)'` + break;; + * ) break;; + esac +done +else + { { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5 +$as_echo "$as_me: error: in \`$ac_pwd':" >&2;} +as_fn_error $? "cannot compute suffix of executables: cannot compile and link +See \`config.log' for more details" "$LINENO" 5; } +fi +rm -f conftest conftest$ac_cv_exeext +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_exeext" >&5 +$as_echo "$ac_cv_exeext" >&6; } + +rm -f conftest.$ac_ext +EXEEXT=$ac_cv_exeext +ac_exeext=$EXEEXT +cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#include +int +main () +{ +FILE *f = fopen ("conftest.out", "w"); + return ferror (f) || fclose (f) != 0; + + ; + return 0; +} +_ACEOF +ac_clean_files="$ac_clean_files conftest.out" +# Check that the compiler produces executables we can run. If not, either +# the compiler is broken, or we cross compile. +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether we are cross compiling" >&5 +$as_echo_n "checking whether we are cross compiling... " >&6; } +if test "$cross_compiling" != yes; then + { { ac_try="$ac_link" +case "(($ac_try" in + *\"* | *\`* | *\\*) ac_try_echo=\$ac_try;; + *) ac_try_echo=$ac_try;; +esac +eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\"" +$as_echo "$ac_try_echo"; } >&5 + (eval "$ac_link") 2>&5 + ac_status=$? + $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 + test $ac_status = 0; } + if { ac_try='./conftest$ac_cv_exeext' + { { case "(($ac_try" in + *\"* | *\`* | *\\*) ac_try_echo=\$ac_try;; + *) ac_try_echo=$ac_try;; +esac +eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\"" +$as_echo "$ac_try_echo"; } >&5 + (eval "$ac_try") 2>&5 + ac_status=$? + $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 + test $ac_status = 0; }; }; then + cross_compiling=no + else + if test "$cross_compiling" = maybe; then + cross_compiling=yes + else + { { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5 +$as_echo "$as_me: error: in \`$ac_pwd':" >&2;} +as_fn_error $? "cannot run C compiled programs. +If you meant to cross compile, use \`--host'. +See \`config.log' for more details" "$LINENO" 5; } + fi + fi +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $cross_compiling" >&5 +$as_echo "$cross_compiling" >&6; } + +rm -f conftest.$ac_ext conftest$ac_cv_exeext conftest.out +ac_clean_files=$ac_clean_files_save +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for suffix of object files" >&5 +$as_echo_n "checking for suffix of object files... " >&6; } +if ${ac_cv_objext+:} false; then : + $as_echo_n "(cached) " >&6 +else + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +int +main () +{ + + ; + return 0; +} +_ACEOF +rm -f conftest.o conftest.obj +if { { ac_try="$ac_compile" +case "(($ac_try" in + *\"* | *\`* | *\\*) ac_try_echo=\$ac_try;; + *) ac_try_echo=$ac_try;; +esac +eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\"" +$as_echo "$ac_try_echo"; } >&5 + (eval "$ac_compile") 2>&5 + ac_status=$? + $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 + test $ac_status = 0; }; then : + for ac_file in conftest.o conftest.obj conftest.*; do + test -f "$ac_file" || continue; + case $ac_file in + *.$ac_ext | *.xcoff | *.tds | *.d | *.pdb | *.xSYM | *.bb | *.bbg | *.map | *.inf | *.dSYM ) ;; + *) ac_cv_objext=`expr "$ac_file" : '.*\.\(.*\)'` + break;; + esac +done +else + $as_echo "$as_me: failed program was:" >&5 +sed 's/^/| /' conftest.$ac_ext >&5 + +{ { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5 +$as_echo "$as_me: error: in \`$ac_pwd':" >&2;} +as_fn_error $? "cannot compute suffix of object files: cannot compile +See \`config.log' for more details" "$LINENO" 5; } +fi +rm -f conftest.$ac_cv_objext conftest.$ac_ext +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_objext" >&5 +$as_echo "$ac_cv_objext" >&6; } +OBJEXT=$ac_cv_objext +ac_objext=$OBJEXT +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether we are using the GNU C compiler" >&5 +$as_echo_n "checking whether we are using the GNU C compiler... " >&6; } +if ${ac_cv_c_compiler_gnu+:} false; then : + $as_echo_n "(cached) " >&6 +else + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +int +main () +{ +#ifndef __GNUC__ + choke me +#endif + + ; + return 0; +} +_ACEOF +if ac_fn_c_try_compile "$LINENO"; then : + ac_compiler_gnu=yes +else + ac_compiler_gnu=no +fi +rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext +ac_cv_c_compiler_gnu=$ac_compiler_gnu + +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_c_compiler_gnu" >&5 +$as_echo "$ac_cv_c_compiler_gnu" >&6; } +if test $ac_compiler_gnu = yes; then + GCC=yes +else + GCC= +fi +ac_test_CFLAGS=${CFLAGS+set} +ac_save_CFLAGS=$CFLAGS +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CC accepts -g" >&5 +$as_echo_n "checking whether $CC accepts -g... " >&6; } +if ${ac_cv_prog_cc_g+:} false; then : + $as_echo_n "(cached) " >&6 +else + ac_save_c_werror_flag=$ac_c_werror_flag + ac_c_werror_flag=yes + ac_cv_prog_cc_g=no + CFLAGS="-g" + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +int +main () +{ + + ; + return 0; +} +_ACEOF +if ac_fn_c_try_compile "$LINENO"; then : + ac_cv_prog_cc_g=yes +else + CFLAGS="" + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +int +main () +{ + + ; + return 0; +} +_ACEOF +if ac_fn_c_try_compile "$LINENO"; then : + +else + ac_c_werror_flag=$ac_save_c_werror_flag + CFLAGS="-g" + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +int +main () +{ + + ; + return 0; +} +_ACEOF +if ac_fn_c_try_compile "$LINENO"; then : + ac_cv_prog_cc_g=yes +fi +rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext +fi +rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext +fi +rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext + ac_c_werror_flag=$ac_save_c_werror_flag +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_prog_cc_g" >&5 +$as_echo "$ac_cv_prog_cc_g" >&6; } +if test "$ac_test_CFLAGS" = set; then + CFLAGS=$ac_save_CFLAGS +elif test $ac_cv_prog_cc_g = yes; then + if test "$GCC" = yes; then + CFLAGS="-g -O2" + else + CFLAGS="-g" + fi +else + if test "$GCC" = yes; then + CFLAGS="-O2" + else + CFLAGS= + fi +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $CC option to accept ISO C89" >&5 +$as_echo_n "checking for $CC option to accept ISO C89... " >&6; } +if ${ac_cv_prog_cc_c89+:} false; then : + $as_echo_n "(cached) " >&6 +else + ac_cv_prog_cc_c89=no +ac_save_CC=$CC +cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#include +#include +struct stat; +/* Most of the following tests are stolen from RCS 5.7's src/conf.sh. */ +struct buf { int x; }; +FILE * (*rcsopen) (struct buf *, struct stat *, int); +static char *e (p, i) + char **p; + int i; +{ + return p[i]; +} +static char *f (char * (*g) (char **, int), char **p, ...) +{ + char *s; + va_list v; + va_start (v,p); + s = g (p, va_arg (v,int)); + va_end (v); + return s; +} + +/* OSF 4.0 Compaq cc is some sort of almost-ANSI by default. It has + function prototypes and stuff, but not '\xHH' hex character constants. + These don't provoke an error unfortunately, instead are silently treated + as 'x'. The following induces an error, until -std is added to get + proper ANSI mode. Curiously '\x00'!='x' always comes out true, for an + array size at least. It's necessary to write '\x00'==0 to get something + that's true only with -std. */ +int osf4_cc_array ['\x00' == 0 ? 1 : -1]; + +/* IBM C 6 for AIX is almost-ANSI by default, but it replaces macro parameters + inside strings and character constants. */ +#define FOO(x) 'x' +int xlc6_cc_array[FOO(a) == 'x' ? 1 : -1]; + +int test (int i, double x); +struct s1 {int (*f) (int a);}; +struct s2 {int (*f) (double a);}; +int pairnames (int, char **, FILE *(*)(struct buf *, struct stat *, int), int, int); +int argc; +char **argv; +int +main () +{ +return f (e, argv, 0) != argv[0] || f (e, argv, 1) != argv[1]; + ; + return 0; +} +_ACEOF +for ac_arg in '' -qlanglvl=extc89 -qlanglvl=ansi -std \ + -Ae "-Aa -D_HPUX_SOURCE" "-Xc -D__EXTENSIONS__" +do + CC="$ac_save_CC $ac_arg" + if ac_fn_c_try_compile "$LINENO"; then : + ac_cv_prog_cc_c89=$ac_arg +fi +rm -f core conftest.err conftest.$ac_objext + test "x$ac_cv_prog_cc_c89" != "xno" && break +done +rm -f conftest.$ac_ext +CC=$ac_save_CC + +fi +# AC_CACHE_VAL +case "x$ac_cv_prog_cc_c89" in + x) + { $as_echo "$as_me:${as_lineno-$LINENO}: result: none needed" >&5 +$as_echo "none needed" >&6; } ;; + xno) + { $as_echo "$as_me:${as_lineno-$LINENO}: result: unsupported" >&5 +$as_echo "unsupported" >&6; } ;; + *) + CC="$CC $ac_cv_prog_cc_c89" + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_prog_cc_c89" >&5 +$as_echo "$ac_cv_prog_cc_c89" >&6; } ;; +esac +if test "x$ac_cv_prog_cc_c89" != xno; then : + +fi + +ac_ext=c +ac_cpp='$CPP $CPPFLAGS' +ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' +ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' +ac_compiler_gnu=$ac_cv_c_compiler_gnu + +ac_ext=c +ac_cpp='$CPP $CPPFLAGS' +ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' +ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' +ac_compiler_gnu=$ac_cv_c_compiler_gnu +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CC understands -c and -o together" >&5 +$as_echo_n "checking whether $CC understands -c and -o together... " >&6; } +if ${am_cv_prog_cc_c_o+:} false; then : + $as_echo_n "(cached) " >&6 +else + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +int +main () +{ + + ; + return 0; +} +_ACEOF + # Make sure it works both with $CC and with simple cc. + # Following AC_PROG_CC_C_O, we do the test twice because some + # compilers refuse to overwrite an existing .o file with -o, + # though they will create one. + am_cv_prog_cc_c_o=yes + for am_i in 1 2; do + if { echo "$as_me:$LINENO: $CC -c conftest.$ac_ext -o conftest2.$ac_objext" >&5 + ($CC -c conftest.$ac_ext -o conftest2.$ac_objext) >&5 2>&5 + ac_status=$? + echo "$as_me:$LINENO: \$? = $ac_status" >&5 + (exit $ac_status); } \ + && test -f conftest2.$ac_objext; then + : OK + else + am_cv_prog_cc_c_o=no + break + fi + done + rm -f core conftest* + unset am_i +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $am_cv_prog_cc_c_o" >&5 +$as_echo "$am_cv_prog_cc_c_o" >&6; } +if test "$am_cv_prog_cc_c_o" != yes; then + # Losing compiler, so override with the script. + # FIXME: It is wrong to rewrite CC. + # But if we don't then we get into trouble of one sort or another. + # A longer-term fix would be to have automake use am__CC in this case, + # and then we could set am__CC="\$(top_srcdir)/compile \$(CC)" + CC="$am_aux_dir/compile $CC" +fi +ac_ext=c +ac_cpp='$CPP $CPPFLAGS' +ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' +ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' +ac_compiler_gnu=$ac_cv_c_compiler_gnu + +DEPDIR="${am__leading_dot}deps" + +ac_config_commands="$ac_config_commands depfiles" + + +am_make=${MAKE-make} +cat > confinc << 'END' +am__doit: + @echo this is the am__doit target +.PHONY: am__doit +END +# If we don't find an include directive, just comment out the code. +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for style of include used by $am_make" >&5 +$as_echo_n "checking for style of include used by $am_make... " >&6; } +am__include="#" +am__quote= +_am_result=none +# First try GNU make style include. +echo "include confinc" > confmf +# Ignore all kinds of additional output from 'make'. +case `$am_make -s -f confmf 2> /dev/null` in #( +*the\ am__doit\ target*) + am__include=include + am__quote= + _am_result=GNU + ;; +esac +# Now try BSD make style include. +if test "$am__include" = "#"; then + echo '.include "confinc"' > confmf + case `$am_make -s -f confmf 2> /dev/null` in #( + *the\ am__doit\ target*) + am__include=.include + am__quote="\"" + _am_result=BSD + ;; + esac +fi + + +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $_am_result" >&5 +$as_echo "$_am_result" >&6; } +rm -f confinc confmf + +# Check whether --enable-dependency-tracking was given. +if test "${enable_dependency_tracking+set}" = set; then : + enableval=$enable_dependency_tracking; +fi + +if test "x$enable_dependency_tracking" != xno; then + am_depcomp="$ac_aux_dir/depcomp" + AMDEPBACKSLASH='\' + am__nodep='_no' +fi + if test "x$enable_dependency_tracking" != xno; then + AMDEP_TRUE= + AMDEP_FALSE='#' +else + AMDEP_TRUE='#' + AMDEP_FALSE= +fi + + + +depcc="$CC" am_compiler_list= + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking dependency style of $depcc" >&5 +$as_echo_n "checking dependency style of $depcc... " >&6; } +if ${am_cv_CC_dependencies_compiler_type+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -z "$AMDEP_TRUE" && test -f "$am_depcomp"; then + # We make a subdir and do the tests there. Otherwise we can end up + # making bogus files that we don't know about and never remove. For + # instance it was reported that on HP-UX the gcc test will end up + # making a dummy file named 'D' -- because '-MD' means "put the output + # in D". + rm -rf conftest.dir + mkdir conftest.dir + # Copy depcomp to subdir because otherwise we won't find it if we're + # using a relative directory. + cp "$am_depcomp" conftest.dir + cd conftest.dir + # We will build objects and dependencies in a subdirectory because + # it helps to detect inapplicable dependency modes. For instance + # both Tru64's cc and ICC support -MD to output dependencies as a + # side effect of compilation, but ICC will put the dependencies in + # the current directory while Tru64 will put them in the object + # directory. + mkdir sub + + am_cv_CC_dependencies_compiler_type=none + if test "$am_compiler_list" = ""; then + am_compiler_list=`sed -n 's/^#*\([a-zA-Z0-9]*\))$/\1/p' < ./depcomp` + fi + am__universal=false + case " $depcc " in #( + *\ -arch\ *\ -arch\ *) am__universal=true ;; + esac + + for depmode in $am_compiler_list; do + # Setup a source with many dependencies, because some compilers + # like to wrap large dependency lists on column 80 (with \), and + # we should not choose a depcomp mode which is confused by this. + # + # We need to recreate these files for each test, as the compiler may + # overwrite some of them when testing with obscure command lines. + # This happens at least with the AIX C compiler. + : > sub/conftest.c + for i in 1 2 3 4 5 6; do + echo '#include "conftst'$i'.h"' >> sub/conftest.c + # Using ": > sub/conftst$i.h" creates only sub/conftst1.h with + # Solaris 10 /bin/sh. + echo '/* dummy */' > sub/conftst$i.h + done + echo "${am__include} ${am__quote}sub/conftest.Po${am__quote}" > confmf + + # We check with '-c' and '-o' for the sake of the "dashmstdout" + # mode. It turns out that the SunPro C++ compiler does not properly + # handle '-M -o', and we need to detect this. Also, some Intel + # versions had trouble with output in subdirs. + am__obj=sub/conftest.${OBJEXT-o} + am__minus_obj="-o $am__obj" + case $depmode in + gcc) + # This depmode causes a compiler race in universal mode. + test "$am__universal" = false || continue + ;; + nosideeffect) + # After this tag, mechanisms are not by side-effect, so they'll + # only be used when explicitly requested. + if test "x$enable_dependency_tracking" = xyes; then + continue + else + break + fi + ;; + msvc7 | msvc7msys | msvisualcpp | msvcmsys) + # This compiler won't grok '-c -o', but also, the minuso test has + # not run yet. These depmodes are late enough in the game, and + # so weak that their functioning should not be impacted. + am__obj=conftest.${OBJEXT-o} + am__minus_obj= + ;; + none) break ;; + esac + if depmode=$depmode \ + source=sub/conftest.c object=$am__obj \ + depfile=sub/conftest.Po tmpdepfile=sub/conftest.TPo \ + $SHELL ./depcomp $depcc -c $am__minus_obj sub/conftest.c \ + >/dev/null 2>conftest.err && + grep sub/conftst1.h sub/conftest.Po > /dev/null 2>&1 && + grep sub/conftst6.h sub/conftest.Po > /dev/null 2>&1 && + grep $am__obj sub/conftest.Po > /dev/null 2>&1 && + ${MAKE-make} -s -f confmf > /dev/null 2>&1; then + # icc doesn't choke on unknown options, it will just issue warnings + # or remarks (even with -Werror). So we grep stderr for any message + # that says an option was ignored or not supported. + # When given -MP, icc 7.0 and 7.1 complain thusly: + # icc: Command line warning: ignoring option '-M'; no argument required + # The diagnosis changed in icc 8.0: + # icc: Command line remark: option '-MP' not supported + if (grep 'ignoring option' conftest.err || + grep 'not supported' conftest.err) >/dev/null 2>&1; then :; else + am_cv_CC_dependencies_compiler_type=$depmode + break + fi + fi + done + + cd .. + rm -rf conftest.dir +else + am_cv_CC_dependencies_compiler_type=none +fi + +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $am_cv_CC_dependencies_compiler_type" >&5 +$as_echo "$am_cv_CC_dependencies_compiler_type" >&6; } +CCDEPMODE=depmode=$am_cv_CC_dependencies_compiler_type + + if + test "x$enable_dependency_tracking" != xno \ + && test "$am_cv_CC_dependencies_compiler_type" = gcc3; then + am__fastdepCC_TRUE= + am__fastdepCC_FALSE='#' +else + am__fastdepCC_TRUE='#' + am__fastdepCC_FALSE= +fi + + +if test -n "$ac_tool_prefix"; then + # Extract the first word of "${ac_tool_prefix}ranlib", so it can be a program name with args. +set dummy ${ac_tool_prefix}ranlib; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_RANLIB+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$RANLIB"; then + ac_cv_prog_RANLIB="$RANLIB" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_RANLIB="${ac_tool_prefix}ranlib" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +RANLIB=$ac_cv_prog_RANLIB +if test -n "$RANLIB"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $RANLIB" >&5 +$as_echo "$RANLIB" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + +fi +if test -z "$ac_cv_prog_RANLIB"; then + ac_ct_RANLIB=$RANLIB + # Extract the first word of "ranlib", so it can be a program name with args. +set dummy ranlib; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_ac_ct_RANLIB+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$ac_ct_RANLIB"; then + ac_cv_prog_ac_ct_RANLIB="$ac_ct_RANLIB" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_ac_ct_RANLIB="ranlib" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +ac_ct_RANLIB=$ac_cv_prog_ac_ct_RANLIB +if test -n "$ac_ct_RANLIB"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_RANLIB" >&5 +$as_echo "$ac_ct_RANLIB" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + if test "x$ac_ct_RANLIB" = x; then + RANLIB=":" + else + case $cross_compiling:$ac_tool_warned in +yes:) +{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 +$as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} +ac_tool_warned=yes ;; +esac + RANLIB=$ac_ct_RANLIB + fi +else + RANLIB="$ac_cv_prog_RANLIB" +fi + + + +# Checks for libraries. + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for sqrt in -lm" >&5 +$as_echo_n "checking for sqrt in -lm... " >&6; } +if ${ac_cv_lib_m_sqrt+:} false; then : + $as_echo_n "(cached) " >&6 +else + ac_check_lib_save_LIBS=$LIBS +LIBS="-lm $LIBS" +cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +/* Override any GCC internal prototype to avoid an error. + Use char because int might match the return type of a GCC + builtin and then its argument prototype would still apply. */ +#ifdef __cplusplus +extern "C" +#endif +char sqrt (); +int +main () +{ +return sqrt (); + ; + return 0; +} +_ACEOF +if ac_fn_c_try_link "$LINENO"; then : + ac_cv_lib_m_sqrt=yes +else + ac_cv_lib_m_sqrt=no +fi +rm -f core conftest.err conftest.$ac_objext \ + conftest$ac_exeext conftest.$ac_ext +LIBS=$ac_check_lib_save_LIBS +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_m_sqrt" >&5 +$as_echo "$ac_cv_lib_m_sqrt" >&6; } +if test "x$ac_cv_lib_m_sqrt" = xyes; then : + cat >>confdefs.h <<_ACEOF +#define HAVE_LIBM 1 +_ACEOF + + LIBS="-lm $LIBS" + +fi + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for dlsym in -ldl" >&5 +$as_echo_n "checking for dlsym in -ldl... " >&6; } +if ${ac_cv_lib_dl_dlsym+:} false; then : + $as_echo_n "(cached) " >&6 +else + ac_check_lib_save_LIBS=$LIBS +LIBS="-ldl $LIBS" +cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +/* Override any GCC internal prototype to avoid an error. + Use char because int might match the return type of a GCC + builtin and then its argument prototype would still apply. */ +#ifdef __cplusplus +extern "C" +#endif +char dlsym (); +int +main () +{ +return dlsym (); + ; + return 0; +} +_ACEOF +if ac_fn_c_try_link "$LINENO"; then : + ac_cv_lib_dl_dlsym=yes +else + ac_cv_lib_dl_dlsym=no +fi +rm -f core conftest.err conftest.$ac_objext \ + conftest$ac_exeext conftest.$ac_ext +LIBS=$ac_check_lib_save_LIBS +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dl_dlsym" >&5 +$as_echo "$ac_cv_lib_dl_dlsym" >&6; } +if test "x$ac_cv_lib_dl_dlsym" = xyes; then : + cat >>confdefs.h <<_ACEOF +#define HAVE_LIBDL 1 +_ACEOF + + LIBS="-ldl $LIBS" + +fi + + +# Checks for header files. +ac_ext=c +ac_cpp='$CPP $CPPFLAGS' +ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' +ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' +ac_compiler_gnu=$ac_cv_c_compiler_gnu +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking how to run the C preprocessor" >&5 +$as_echo_n "checking how to run the C preprocessor... " >&6; } +# On Suns, sometimes $CPP names a directory. +if test -n "$CPP" && test -d "$CPP"; then + CPP= +fi +if test -z "$CPP"; then + if ${ac_cv_prog_CPP+:} false; then : + $as_echo_n "(cached) " >&6 +else + # Double quotes because CPP needs to be expanded + for CPP in "$CC -E" "$CC -E -traditional-cpp" "/lib/cpp" + do + ac_preproc_ok=false +for ac_c_preproc_warn_flag in '' yes +do + # Use a header file that comes with gcc, so configuring glibc + # with a fresh cross-compiler works. + # Prefer to if __STDC__ is defined, since + # exists even on freestanding compilers. + # On the NeXT, cc -E runs the code through the compiler's parser, + # not just through cpp. "Syntax error" is here to catch this case. + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#ifdef __STDC__ +# include +#else +# include +#endif + Syntax error +_ACEOF +if ac_fn_c_try_cpp "$LINENO"; then : + +else + # Broken: fails on valid input. +continue +fi +rm -f conftest.err conftest.i conftest.$ac_ext + + # OK, works on sane cases. Now check whether nonexistent headers + # can be detected and how. + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#include +_ACEOF +if ac_fn_c_try_cpp "$LINENO"; then : + # Broken: success on invalid input. +continue +else + # Passes both tests. +ac_preproc_ok=: +break +fi +rm -f conftest.err conftest.i conftest.$ac_ext + +done +# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped. +rm -f conftest.i conftest.err conftest.$ac_ext +if $ac_preproc_ok; then : + break +fi + + done + ac_cv_prog_CPP=$CPP + +fi + CPP=$ac_cv_prog_CPP +else + ac_cv_prog_CPP=$CPP +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $CPP" >&5 +$as_echo "$CPP" >&6; } +ac_preproc_ok=false +for ac_c_preproc_warn_flag in '' yes +do + # Use a header file that comes with gcc, so configuring glibc + # with a fresh cross-compiler works. + # Prefer to if __STDC__ is defined, since + # exists even on freestanding compilers. + # On the NeXT, cc -E runs the code through the compiler's parser, + # not just through cpp. "Syntax error" is here to catch this case. + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#ifdef __STDC__ +# include +#else +# include +#endif + Syntax error +_ACEOF +if ac_fn_c_try_cpp "$LINENO"; then : + +else + # Broken: fails on valid input. +continue +fi +rm -f conftest.err conftest.i conftest.$ac_ext + + # OK, works on sane cases. Now check whether nonexistent headers + # can be detected and how. + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#include +_ACEOF +if ac_fn_c_try_cpp "$LINENO"; then : + # Broken: success on invalid input. +continue +else + # Passes both tests. +ac_preproc_ok=: +break +fi +rm -f conftest.err conftest.i conftest.$ac_ext + +done +# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped. +rm -f conftest.i conftest.err conftest.$ac_ext +if $ac_preproc_ok; then : + +else + { { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5 +$as_echo "$as_me: error: in \`$ac_pwd':" >&2;} +as_fn_error $? "C preprocessor \"$CPP\" fails sanity check +See \`config.log' for more details" "$LINENO" 5; } +fi + +ac_ext=c +ac_cpp='$CPP $CPPFLAGS' +ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' +ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' +ac_compiler_gnu=$ac_cv_c_compiler_gnu + + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for grep that handles long lines and -e" >&5 +$as_echo_n "checking for grep that handles long lines and -e... " >&6; } +if ${ac_cv_path_GREP+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -z "$GREP"; then + ac_path_GREP_found=false + # Loop through the user's path and test for each of PROGNAME-LIST + as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH$PATH_SEPARATOR/usr/xpg4/bin +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_prog in grep ggrep; do + for ac_exec_ext in '' $ac_executable_extensions; do + ac_path_GREP="$as_dir/$ac_prog$ac_exec_ext" + as_fn_executable_p "$ac_path_GREP" || continue +# Check for GNU ac_path_GREP and select it if it is found. + # Check for GNU $ac_path_GREP +case `"$ac_path_GREP" --version 2>&1` in +*GNU*) + ac_cv_path_GREP="$ac_path_GREP" ac_path_GREP_found=:;; +*) + ac_count=0 + $as_echo_n 0123456789 >"conftest.in" + while : + do + cat "conftest.in" "conftest.in" >"conftest.tmp" + mv "conftest.tmp" "conftest.in" + cp "conftest.in" "conftest.nl" + $as_echo 'GREP' >> "conftest.nl" + "$ac_path_GREP" -e 'GREP$' -e '-(cannot match)-' < "conftest.nl" >"conftest.out" 2>/dev/null || break + diff "conftest.out" "conftest.nl" >/dev/null 2>&1 || break + as_fn_arith $ac_count + 1 && ac_count=$as_val + if test $ac_count -gt ${ac_path_GREP_max-0}; then + # Best one so far, save it but keep looking for a better one + ac_cv_path_GREP="$ac_path_GREP" + ac_path_GREP_max=$ac_count + fi + # 10*(2^10) chars as input seems more than enough + test $ac_count -gt 10 && break + done + rm -f conftest.in conftest.tmp conftest.nl conftest.out;; +esac + + $ac_path_GREP_found && break 3 + done + done + done +IFS=$as_save_IFS + if test -z "$ac_cv_path_GREP"; then + as_fn_error $? "no acceptable grep could be found in $PATH$PATH_SEPARATOR/usr/xpg4/bin" "$LINENO" 5 + fi +else + ac_cv_path_GREP=$GREP +fi + +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_path_GREP" >&5 +$as_echo "$ac_cv_path_GREP" >&6; } + GREP="$ac_cv_path_GREP" + + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for egrep" >&5 +$as_echo_n "checking for egrep... " >&6; } +if ${ac_cv_path_EGREP+:} false; then : + $as_echo_n "(cached) " >&6 +else + if echo a | $GREP -E '(a|b)' >/dev/null 2>&1 + then ac_cv_path_EGREP="$GREP -E" + else + if test -z "$EGREP"; then + ac_path_EGREP_found=false + # Loop through the user's path and test for each of PROGNAME-LIST + as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH$PATH_SEPARATOR/usr/xpg4/bin +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_prog in egrep; do + for ac_exec_ext in '' $ac_executable_extensions; do + ac_path_EGREP="$as_dir/$ac_prog$ac_exec_ext" + as_fn_executable_p "$ac_path_EGREP" || continue +# Check for GNU ac_path_EGREP and select it if it is found. + # Check for GNU $ac_path_EGREP +case `"$ac_path_EGREP" --version 2>&1` in +*GNU*) + ac_cv_path_EGREP="$ac_path_EGREP" ac_path_EGREP_found=:;; +*) + ac_count=0 + $as_echo_n 0123456789 >"conftest.in" + while : + do + cat "conftest.in" "conftest.in" >"conftest.tmp" + mv "conftest.tmp" "conftest.in" + cp "conftest.in" "conftest.nl" + $as_echo 'EGREP' >> "conftest.nl" + "$ac_path_EGREP" 'EGREP$' < "conftest.nl" >"conftest.out" 2>/dev/null || break + diff "conftest.out" "conftest.nl" >/dev/null 2>&1 || break + as_fn_arith $ac_count + 1 && ac_count=$as_val + if test $ac_count -gt ${ac_path_EGREP_max-0}; then + # Best one so far, save it but keep looking for a better one + ac_cv_path_EGREP="$ac_path_EGREP" + ac_path_EGREP_max=$ac_count + fi + # 10*(2^10) chars as input seems more than enough + test $ac_count -gt 10 && break + done + rm -f conftest.in conftest.tmp conftest.nl conftest.out;; +esac + + $ac_path_EGREP_found && break 3 + done + done + done +IFS=$as_save_IFS + if test -z "$ac_cv_path_EGREP"; then + as_fn_error $? "no acceptable egrep could be found in $PATH$PATH_SEPARATOR/usr/xpg4/bin" "$LINENO" 5 + fi +else + ac_cv_path_EGREP=$EGREP +fi + + fi +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_path_EGREP" >&5 +$as_echo "$ac_cv_path_EGREP" >&6; } + EGREP="$ac_cv_path_EGREP" + + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for ANSI C header files" >&5 +$as_echo_n "checking for ANSI C header files... " >&6; } +if ${ac_cv_header_stdc+:} false; then : + $as_echo_n "(cached) " >&6 +else + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#include +#include +#include +#include + +int +main () +{ + + ; + return 0; +} +_ACEOF +if ac_fn_c_try_compile "$LINENO"; then : + ac_cv_header_stdc=yes +else + ac_cv_header_stdc=no +fi +rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext + +if test $ac_cv_header_stdc = yes; then + # SunOS 4.x string.h does not declare mem*, contrary to ANSI. + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#include + +_ACEOF +if (eval "$ac_cpp conftest.$ac_ext") 2>&5 | + $EGREP "memchr" >/dev/null 2>&1; then : + +else + ac_cv_header_stdc=no +fi +rm -f conftest* + +fi + +if test $ac_cv_header_stdc = yes; then + # ISC 2.0.2 stdlib.h does not declare free, contrary to ANSI. + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#include + +_ACEOF +if (eval "$ac_cpp conftest.$ac_ext") 2>&5 | + $EGREP "free" >/dev/null 2>&1; then : + +else + ac_cv_header_stdc=no +fi +rm -f conftest* + +fi + +if test $ac_cv_header_stdc = yes; then + # /bin/cc in Irix-4.0.5 gets non-ANSI ctype macros unless using -ansi. + if test "$cross_compiling" = yes; then : + : +else + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#include +#include +#if ((' ' & 0x0FF) == 0x020) +# define ISLOWER(c) ('a' <= (c) && (c) <= 'z') +# define TOUPPER(c) (ISLOWER(c) ? 'A' + ((c) - 'a') : (c)) +#else +# define ISLOWER(c) \ + (('a' <= (c) && (c) <= 'i') \ + || ('j' <= (c) && (c) <= 'r') \ + || ('s' <= (c) && (c) <= 'z')) +# define TOUPPER(c) (ISLOWER(c) ? ((c) | 0x40) : (c)) +#endif + +#define XOR(e, f) (((e) && !(f)) || (!(e) && (f))) +int +main () +{ + int i; + for (i = 0; i < 256; i++) + if (XOR (islower (i), ISLOWER (i)) + || toupper (i) != TOUPPER (i)) + return 2; + return 0; +} +_ACEOF +if ac_fn_c_try_run "$LINENO"; then : + +else + ac_cv_header_stdc=no +fi +rm -f core *.core core.conftest.* gmon.out bb.out conftest$ac_exeext \ + conftest.$ac_objext conftest.beam conftest.$ac_ext +fi + +fi +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_header_stdc" >&5 +$as_echo "$ac_cv_header_stdc" >&6; } +if test $ac_cv_header_stdc = yes; then + +$as_echo "#define STDC_HEADERS 1" >>confdefs.h + +fi + +# On IRIX 5.3, sys/types and inttypes.h are conflicting. +for ac_header in sys/types.h sys/stat.h stdlib.h string.h memory.h strings.h \ + inttypes.h stdint.h unistd.h +do : + as_ac_Header=`$as_echo "ac_cv_header_$ac_header" | $as_tr_sh` +ac_fn_c_check_header_compile "$LINENO" "$ac_header" "$as_ac_Header" "$ac_includes_default +" +if eval test \"x\$"$as_ac_Header"\" = x"yes"; then : + cat >>confdefs.h <<_ACEOF +#define `$as_echo "HAVE_$ac_header" | $as_tr_cpp` 1 +_ACEOF + +fi + +done + + +ac_fn_c_check_type "$LINENO" "size_t" "ac_cv_type_size_t" "$ac_includes_default" +if test "x$ac_cv_type_size_t" = xyes; then : + +else + +cat >>confdefs.h <<_ACEOF +#define size_t unsigned int +_ACEOF + +fi + +# The Ultrix 4.2 mips builtin alloca declared by alloca.h only works +# for constant arguments. Useless! +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for working alloca.h" >&5 +$as_echo_n "checking for working alloca.h... " >&6; } +if ${ac_cv_working_alloca_h+:} false; then : + $as_echo_n "(cached) " >&6 +else + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#include +int +main () +{ +char *p = (char *) alloca (2 * sizeof (int)); + if (p) return 0; + ; + return 0; +} +_ACEOF +if ac_fn_c_try_link "$LINENO"; then : + ac_cv_working_alloca_h=yes +else + ac_cv_working_alloca_h=no +fi +rm -f core conftest.err conftest.$ac_objext \ + conftest$ac_exeext conftest.$ac_ext +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_working_alloca_h" >&5 +$as_echo "$ac_cv_working_alloca_h" >&6; } +if test $ac_cv_working_alloca_h = yes; then + +$as_echo "#define HAVE_ALLOCA_H 1" >>confdefs.h + +fi + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for alloca" >&5 +$as_echo_n "checking for alloca... " >&6; } +if ${ac_cv_func_alloca_works+:} false; then : + $as_echo_n "(cached) " >&6 +else + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#ifdef __GNUC__ +# define alloca __builtin_alloca +#else +# ifdef _MSC_VER +# include +# define alloca _alloca +# else +# ifdef HAVE_ALLOCA_H +# include +# else +# ifdef _AIX + #pragma alloca +# else +# ifndef alloca /* predefined by HP cc +Olibcalls */ +void *alloca (size_t); +# endif +# endif +# endif +# endif +#endif + +int +main () +{ +char *p = (char *) alloca (1); + if (p) return 0; + ; + return 0; +} +_ACEOF +if ac_fn_c_try_link "$LINENO"; then : + ac_cv_func_alloca_works=yes +else + ac_cv_func_alloca_works=no +fi +rm -f core conftest.err conftest.$ac_objext \ + conftest$ac_exeext conftest.$ac_ext +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_func_alloca_works" >&5 +$as_echo "$ac_cv_func_alloca_works" >&6; } + +if test $ac_cv_func_alloca_works = yes; then + +$as_echo "#define HAVE_ALLOCA 1" >>confdefs.h + +else + # The SVR3 libPW and SVR4 libucb both contain incompatible functions +# that cause trouble. Some versions do not even contain alloca or +# contain a buggy version. If you still want to use their alloca, +# use ar to extract alloca.o from them instead of compiling alloca.c. + +ALLOCA=\${LIBOBJDIR}alloca.$ac_objext + +$as_echo "#define C_ALLOCA 1" >>confdefs.h + + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether \`alloca.c' needs Cray hooks" >&5 +$as_echo_n "checking whether \`alloca.c' needs Cray hooks... " >&6; } +if ${ac_cv_os_cray+:} false; then : + $as_echo_n "(cached) " >&6 +else + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#if defined CRAY && ! defined CRAY2 +webecray +#else +wenotbecray +#endif + +_ACEOF +if (eval "$ac_cpp conftest.$ac_ext") 2>&5 | + $EGREP "webecray" >/dev/null 2>&1; then : + ac_cv_os_cray=yes +else + ac_cv_os_cray=no +fi +rm -f conftest* + +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_os_cray" >&5 +$as_echo "$ac_cv_os_cray" >&6; } +if test $ac_cv_os_cray = yes; then + for ac_func in _getb67 GETB67 getb67; do + as_ac_var=`$as_echo "ac_cv_func_$ac_func" | $as_tr_sh` +ac_fn_c_check_func "$LINENO" "$ac_func" "$as_ac_var" +if eval test \"x\$"$as_ac_var"\" = x"yes"; then : + +cat >>confdefs.h <<_ACEOF +#define CRAY_STACKSEG_END $ac_func +_ACEOF + + break +fi + + done +fi + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking stack direction for C alloca" >&5 +$as_echo_n "checking stack direction for C alloca... " >&6; } +if ${ac_cv_c_stack_direction+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test "$cross_compiling" = yes; then : + ac_cv_c_stack_direction=0 +else + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +$ac_includes_default +int +find_stack_direction (int *addr, int depth) +{ + int dir, dummy = 0; + if (! addr) + addr = &dummy; + *addr = addr < &dummy ? 1 : addr == &dummy ? 0 : -1; + dir = depth ? find_stack_direction (addr, depth - 1) : 0; + return dir + dummy; +} + +int +main (int argc, char **argv) +{ + return find_stack_direction (0, argc + !argv + 20) < 0; +} +_ACEOF +if ac_fn_c_try_run "$LINENO"; then : + ac_cv_c_stack_direction=1 +else + ac_cv_c_stack_direction=-1 +fi +rm -f core *.core core.conftest.* gmon.out bb.out conftest$ac_exeext \ + conftest.$ac_objext conftest.beam conftest.$ac_ext +fi + +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_c_stack_direction" >&5 +$as_echo "$ac_cv_c_stack_direction" >&6; } +cat >>confdefs.h <<_ACEOF +#define STACK_DIRECTION $ac_cv_c_stack_direction +_ACEOF + + +fi + +for ac_header in inttypes.h libintl.h malloc.h stddef.h stdlib.h string.h strings.h sys/time.h unistd.h dlfcn.h +do : + as_ac_Header=`$as_echo "ac_cv_header_$ac_header" | $as_tr_sh` +ac_fn_c_check_header_mongrel "$LINENO" "$ac_header" "$as_ac_Header" "$ac_includes_default" +if eval test \"x\$"$as_ac_Header"\" = x"yes"; then : + cat >>confdefs.h <<_ACEOF +#define `$as_echo "HAVE_$ac_header" | $as_tr_cpp` 1 +_ACEOF + +fi + +done + + +# Checks for typedefs, structures, and compiler characteristics. +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for inline" >&5 +$as_echo_n "checking for inline... " >&6; } +if ${ac_cv_c_inline+:} false; then : + $as_echo_n "(cached) " >&6 +else + ac_cv_c_inline=no +for ac_kw in inline __inline__ __inline; do + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#ifndef __cplusplus +typedef int foo_t; +static $ac_kw foo_t static_foo () {return 0; } +$ac_kw foo_t foo () {return 0; } +#endif + +_ACEOF +if ac_fn_c_try_compile "$LINENO"; then : + ac_cv_c_inline=$ac_kw +fi +rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext + test "$ac_cv_c_inline" != no && break +done + +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_c_inline" >&5 +$as_echo "$ac_cv_c_inline" >&6; } + +case $ac_cv_c_inline in + inline | yes) ;; + *) + case $ac_cv_c_inline in + no) ac_val=;; + *) ac_val=$ac_cv_c_inline;; + esac + cat >>confdefs.h <<_ACEOF +#ifndef __cplusplus +#define inline $ac_val +#endif +_ACEOF + ;; +esac + +ac_fn_c_check_type "$LINENO" "size_t" "ac_cv_type_size_t" "$ac_includes_default" +if test "x$ac_cv_type_size_t" = xyes; then : + +else + +cat >>confdefs.h <<_ACEOF +#define size_t unsigned int +_ACEOF + +fi + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for C/C++ restrict keyword" >&5 +$as_echo_n "checking for C/C++ restrict keyword... " >&6; } +if ${ac_cv_c_restrict+:} false; then : + $as_echo_n "(cached) " >&6 +else + ac_cv_c_restrict=no + # The order here caters to the fact that C++ does not require restrict. + for ac_kw in __restrict __restrict__ _Restrict restrict; do + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +typedef int * int_ptr; + int foo (int_ptr $ac_kw ip) { + return ip[0]; + } +int +main () +{ +int s[1]; + int * $ac_kw t = s; + t[0] = 0; + return foo(t) + ; + return 0; +} +_ACEOF +if ac_fn_c_try_compile "$LINENO"; then : + ac_cv_c_restrict=$ac_kw +fi +rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext + test "$ac_cv_c_restrict" != no && break + done + +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_c_restrict" >&5 +$as_echo "$ac_cv_c_restrict" >&6; } + + case $ac_cv_c_restrict in + restrict) ;; + no) $as_echo "#define restrict /**/" >>confdefs.h + ;; + *) cat >>confdefs.h <<_ACEOF +#define restrict $ac_cv_c_restrict +_ACEOF + ;; + esac + +ac_fn_c_find_intX_t "$LINENO" "16" "ac_cv_c_int16_t" +case $ac_cv_c_int16_t in #( + no|yes) ;; #( + *) + +cat >>confdefs.h <<_ACEOF +#define int16_t $ac_cv_c_int16_t +_ACEOF +;; +esac + +ac_fn_c_find_intX_t "$LINENO" "32" "ac_cv_c_int32_t" +case $ac_cv_c_int32_t in #( + no|yes) ;; #( + *) + +cat >>confdefs.h <<_ACEOF +#define int32_t $ac_cv_c_int32_t +_ACEOF +;; +esac + +ac_fn_c_find_intX_t "$LINENO" "8" "ac_cv_c_int8_t" +case $ac_cv_c_int8_t in #( + no|yes) ;; #( + *) + +cat >>confdefs.h <<_ACEOF +#define int8_t $ac_cv_c_int8_t +_ACEOF +;; +esac + +ac_fn_c_find_uintX_t "$LINENO" "16" "ac_cv_c_uint16_t" +case $ac_cv_c_uint16_t in #( + no|yes) ;; #( + *) + + +cat >>confdefs.h <<_ACEOF +#define uint16_t $ac_cv_c_uint16_t +_ACEOF +;; + esac + +ac_fn_c_find_uintX_t "$LINENO" "32" "ac_cv_c_uint32_t" +case $ac_cv_c_uint32_t in #( + no|yes) ;; #( + *) + +$as_echo "#define _UINT32_T 1" >>confdefs.h + + +cat >>confdefs.h <<_ACEOF +#define uint32_t $ac_cv_c_uint32_t +_ACEOF +;; + esac + +ac_fn_c_find_uintX_t "$LINENO" "64" "ac_cv_c_uint64_t" +case $ac_cv_c_uint64_t in #( + no|yes) ;; #( + *) + +$as_echo "#define _UINT64_T 1" >>confdefs.h + + +cat >>confdefs.h <<_ACEOF +#define uint64_t $ac_cv_c_uint64_t +_ACEOF +;; + esac + +ac_fn_c_find_uintX_t "$LINENO" "8" "ac_cv_c_uint8_t" +case $ac_cv_c_uint8_t in #( + no|yes) ;; #( + *) + +$as_echo "#define _UINT8_T 1" >>confdefs.h + + +cat >>confdefs.h <<_ACEOF +#define uint8_t $ac_cv_c_uint8_t +_ACEOF +;; + esac + + +# use C99 + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $CC option to accept ISO C99" >&5 +$as_echo_n "checking for $CC option to accept ISO C99... " >&6; } +if ${ac_cv_prog_cc_c99+:} false; then : + $as_echo_n "(cached) " >&6 +else + ac_cv_prog_cc_c99=no +ac_save_CC=$CC +cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#include +#include +#include +#include +#include + +// Check varargs macros. These examples are taken from C99 6.10.3.5. +#define debug(...) fprintf (stderr, __VA_ARGS__) +#define showlist(...) puts (#__VA_ARGS__) +#define report(test,...) ((test) ? puts (#test) : printf (__VA_ARGS__)) +static void +test_varargs_macros (void) +{ + int x = 1234; + int y = 5678; + debug ("Flag"); + debug ("X = %d\n", x); + showlist (The first, second, and third items.); + report (x>y, "x is %d but y is %d", x, y); +} + +// Check long long types. +#define BIG64 18446744073709551615ull +#define BIG32 4294967295ul +#define BIG_OK (BIG64 / BIG32 == 4294967297ull && BIG64 % BIG32 == 0) +#if !BIG_OK + your preprocessor is broken; +#endif +#if BIG_OK +#else + your preprocessor is broken; +#endif +static long long int bignum = -9223372036854775807LL; +static unsigned long long int ubignum = BIG64; + +struct incomplete_array +{ + int datasize; + double data[]; +}; + +struct named_init { + int number; + const wchar_t *name; + double average; +}; + +typedef const char *ccp; + +static inline int +test_restrict (ccp restrict text) +{ + // See if C++-style comments work. + // Iterate through items via the restricted pointer. + // Also check for declarations in for loops. + for (unsigned int i = 0; *(text+i) != '\0'; ++i) + continue; + return 0; +} + +// Check varargs and va_copy. +static void +test_varargs (const char *format, ...) +{ + va_list args; + va_start (args, format); + va_list args_copy; + va_copy (args_copy, args); + + const char *str; + int number; + float fnumber; + + while (*format) + { + switch (*format++) + { + case 's': // string + str = va_arg (args_copy, const char *); + break; + case 'd': // int + number = va_arg (args_copy, int); + break; + case 'f': // float + fnumber = va_arg (args_copy, double); + break; + default: + break; + } + } + va_end (args_copy); + va_end (args); +} + +int +main () +{ + + // Check bool. + _Bool success = false; + + // Check restrict. + if (test_restrict ("String literal") == 0) + success = true; + char *restrict newvar = "Another string"; + + // Check varargs. + test_varargs ("s, d' f .", "string", 65, 34.234); + test_varargs_macros (); + + // Check flexible array members. + struct incomplete_array *ia = + malloc (sizeof (struct incomplete_array) + (sizeof (double) * 10)); + ia->datasize = 10; + for (int i = 0; i < ia->datasize; ++i) + ia->data[i] = i * 1.234; + + // Check named initializers. + struct named_init ni = { + .number = 34, + .name = L"Test wide string", + .average = 543.34343, + }; + + ni.number = 58; + + int dynamic_array[ni.number]; + dynamic_array[ni.number - 1] = 543; + + // work around unused variable warnings + return (!success || bignum == 0LL || ubignum == 0uLL || newvar[0] == 'x' + || dynamic_array[ni.number - 1] != 543); + + ; + return 0; +} +_ACEOF +for ac_arg in '' -std=gnu99 -std=c99 -c99 -AC99 -D_STDC_C99= -qlanglvl=extc99 +do + CC="$ac_save_CC $ac_arg" + if ac_fn_c_try_compile "$LINENO"; then : + ac_cv_prog_cc_c99=$ac_arg +fi +rm -f core conftest.err conftest.$ac_objext + test "x$ac_cv_prog_cc_c99" != "xno" && break +done +rm -f conftest.$ac_ext +CC=$ac_save_CC + +fi +# AC_CACHE_VAL +case "x$ac_cv_prog_cc_c99" in + x) + { $as_echo "$as_me:${as_lineno-$LINENO}: result: none needed" >&5 +$as_echo "none needed" >&6; } ;; + xno) + { $as_echo "$as_me:${as_lineno-$LINENO}: result: unsupported" >&5 +$as_echo "unsupported" >&6; } ;; + *) + CC="$CC $ac_cv_prog_cc_c99" + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_prog_cc_c99" >&5 +$as_echo "$ac_cv_prog_cc_c99" >&6; } ;; +esac +if test "x$ac_cv_prog_cc_c99" != xno; then : + +fi + + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for inline" >&5 +$as_echo_n "checking for inline... " >&6; } +if ${ac_cv_c_inline+:} false; then : + $as_echo_n "(cached) " >&6 +else + ac_cv_c_inline=no +for ac_kw in inline __inline__ __inline; do + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#ifndef __cplusplus +typedef int foo_t; +static $ac_kw foo_t static_foo () {return 0; } +$ac_kw foo_t foo () {return 0; } +#endif + +_ACEOF +if ac_fn_c_try_compile "$LINENO"; then : + ac_cv_c_inline=$ac_kw +fi +rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext + test "$ac_cv_c_inline" != no && break +done + +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_c_inline" >&5 +$as_echo "$ac_cv_c_inline" >&6; } + +case $ac_cv_c_inline in + inline | yes) ;; + *) + case $ac_cv_c_inline in + no) ac_val=;; + *) ac_val=$ac_cv_c_inline;; + esac + cat >>confdefs.h <<_ACEOF +#ifndef __cplusplus +#define inline $ac_val +#endif +_ACEOF + ;; +esac + + +# Checks for library functions. +for ac_header in stdlib.h +do : + ac_fn_c_check_header_mongrel "$LINENO" "stdlib.h" "ac_cv_header_stdlib_h" "$ac_includes_default" +if test "x$ac_cv_header_stdlib_h" = xyes; then : + cat >>confdefs.h <<_ACEOF +#define HAVE_STDLIB_H 1 +_ACEOF + +fi + +done + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for GNU libc compatible malloc" >&5 +$as_echo_n "checking for GNU libc compatible malloc... " >&6; } +if ${ac_cv_func_malloc_0_nonnull+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test "$cross_compiling" = yes; then : + ac_cv_func_malloc_0_nonnull=no +else + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#if defined STDC_HEADERS || defined HAVE_STDLIB_H +# include +#else +char *malloc (); +#endif + +int +main () +{ +return ! malloc (0); + ; + return 0; +} +_ACEOF +if ac_fn_c_try_run "$LINENO"; then : + ac_cv_func_malloc_0_nonnull=yes +else + ac_cv_func_malloc_0_nonnull=no +fi +rm -f core *.core core.conftest.* gmon.out bb.out conftest$ac_exeext \ + conftest.$ac_objext conftest.beam conftest.$ac_ext +fi + +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_func_malloc_0_nonnull" >&5 +$as_echo "$ac_cv_func_malloc_0_nonnull" >&6; } +if test $ac_cv_func_malloc_0_nonnull = yes; then : + +$as_echo "#define HAVE_MALLOC 1" >>confdefs.h + +else + $as_echo "#define HAVE_MALLOC 0" >>confdefs.h + + case " $LIBOBJS " in + *" malloc.$ac_objext "* ) ;; + *) LIBOBJS="$LIBOBJS malloc.$ac_objext" + ;; +esac + + +$as_echo "#define malloc rpl_malloc" >>confdefs.h + +fi + + +for ac_header in stdlib.h +do : + ac_fn_c_check_header_mongrel "$LINENO" "stdlib.h" "ac_cv_header_stdlib_h" "$ac_includes_default" +if test "x$ac_cv_header_stdlib_h" = xyes; then : + cat >>confdefs.h <<_ACEOF +#define HAVE_STDLIB_H 1 +_ACEOF + +fi + +done + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for GNU libc compatible realloc" >&5 +$as_echo_n "checking for GNU libc compatible realloc... " >&6; } +if ${ac_cv_func_realloc_0_nonnull+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test "$cross_compiling" = yes; then : + ac_cv_func_realloc_0_nonnull=no +else + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +#if defined STDC_HEADERS || defined HAVE_STDLIB_H +# include +#else +char *realloc (); +#endif + +int +main () +{ +return ! realloc (0, 0); + ; + return 0; +} +_ACEOF +if ac_fn_c_try_run "$LINENO"; then : + ac_cv_func_realloc_0_nonnull=yes +else + ac_cv_func_realloc_0_nonnull=no +fi +rm -f core *.core core.conftest.* gmon.out bb.out conftest$ac_exeext \ + conftest.$ac_objext conftest.beam conftest.$ac_ext +fi + +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_func_realloc_0_nonnull" >&5 +$as_echo "$ac_cv_func_realloc_0_nonnull" >&6; } +if test $ac_cv_func_realloc_0_nonnull = yes; then : + +$as_echo "#define HAVE_REALLOC 1" >>confdefs.h + +else + $as_echo "#define HAVE_REALLOC 0" >>confdefs.h + + case " $LIBOBJS " in + *" realloc.$ac_objext "* ) ;; + *) LIBOBJS="$LIBOBJS realloc.$ac_objext" + ;; +esac + + +$as_echo "#define realloc rpl_realloc" >>confdefs.h + +fi + + +for ac_func in memset mkdir sqrt strchr strdup strerror strncasecmp getopt_long getline +do : + as_ac_var=`$as_echo "ac_cv_func_$ac_func" | $as_tr_sh` +ac_fn_c_check_func "$LINENO" "$ac_func" "$as_ac_var" +if eval test \"x\$"$as_ac_var"\" = x"yes"; then : + cat >>confdefs.h <<_ACEOF +#define `$as_echo "HAVE_$ac_func" | $as_tr_cpp` 1 +_ACEOF + +fi +done + + +ac_config_files="$ac_config_files Makefile src/Makefile doc/Makefile doc/Doxyfile tests/Makefile bindings/Makefile share/Makefile bindings/python/setup.py" + +ac_config_files="$ac_config_files tests/test-cli" + +ac_config_files="$ac_config_files bindings/check-python" + + +# Optionally disable thread support +# Check whether --enable-threads was given. +if test "${enable_threads+set}" = set; then : + enableval=$enable_threads; +fi + + +if test "x$enable_threads" != "xno"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for pthread_create in -lpthread" >&5 +$as_echo_n "checking for pthread_create in -lpthread... " >&6; } +if ${ac_cv_lib_pthread_pthread_create+:} false; then : + $as_echo_n "(cached) " >&6 +else + ac_check_lib_save_LIBS=$LIBS +LIBS="-lpthread $LIBS" +cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +/* Override any GCC internal prototype to avoid an error. + Use char because int might match the return type of a GCC + builtin and then its argument prototype would still apply. */ +#ifdef __cplusplus +extern "C" +#endif +char pthread_create (); +int +main () +{ +return pthread_create (); + ; + return 0; +} +_ACEOF +if ac_fn_c_try_link "$LINENO"; then : + ac_cv_lib_pthread_pthread_create=yes +else + ac_cv_lib_pthread_pthread_create=no +fi +rm -f core conftest.err conftest.$ac_objext \ + conftest$ac_exeext conftest.$ac_ext +LIBS=$ac_check_lib_save_LIBS +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_pthread_pthread_create" >&5 +$as_echo "$ac_cv_lib_pthread_pthread_create" >&6; } +if test "x$ac_cv_lib_pthread_pthread_create" = xyes; then : + cat >>confdefs.h <<_ACEOF +#define HAVE_LIBPTHREAD 1 +_ACEOF + + LIBS="-lpthread $LIBS" + +fi + + ac_fn_c_check_header_mongrel "$LINENO" "pthread.h" "ac_cv_header_pthread_h" "$ac_includes_default" +if test "x$ac_cv_header_pthread_h" = xyes; then : + +fi + + +fi +if test "$ac_cv_header_pthread_h" != yes || \ + test "$ac_cv_lib_pthread_pthread_create" != yes; then + $as_echo "#define USE_THREADS 0" >>confdefs.h + + if false; then + USE_THREADS_TRUE= + USE_THREADS_FALSE='#' +else + USE_THREADS_TRUE='#' + USE_THREADS_FALSE= +fi + + echo "Building without thread support" +else + +$as_echo "#define USE_THREADS 1" >>confdefs.h + + if true; then + USE_THREADS_TRUE= + USE_THREADS_FALSE='#' +else + USE_THREADS_TRUE='#' + USE_THREADS_FALSE= +fi + +fi + +# disable XML +# Check whether --enable-xml was given. +if test "${enable_xml+set}" = set; then : + enableval=$enable_xml; +fi + + + +$as_echo "#define USE_XML 0" >>confdefs.h + + if false; then + USE_XML_TRUE= + USE_XML_FALSE='#' +else + USE_XML_TRUE='#' + USE_XML_FALSE= +fi + + + +if test "x$enable_xml" != "xno" ; then + # Extract the first word of "xmllint", so it can be a program name with args. +set dummy xmllint; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_XMLLINT+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$XMLLINT"; then + ac_cv_prog_XMLLINT="$XMLLINT" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_XMLLINT="xmllint" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +XMLLINT=$ac_cv_prog_XMLLINT +if test -n "$XMLLINT"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $XMLLINT" >&5 +$as_echo "$XMLLINT" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + + + + + + + + +if test "x$ac_cv_env_PKG_CONFIG_set" != "xset"; then + if test -n "$ac_tool_prefix"; then + # Extract the first word of "${ac_tool_prefix}pkg-config", so it can be a program name with args. +set dummy ${ac_tool_prefix}pkg-config; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_path_PKG_CONFIG+:} false; then : + $as_echo_n "(cached) " >&6 +else + case $PKG_CONFIG in + [\\/]* | ?:[\\/]*) + ac_cv_path_PKG_CONFIG="$PKG_CONFIG" # Let the user override the test with a path. + ;; + *) + as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_path_PKG_CONFIG="$as_dir/$ac_word$ac_exec_ext" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + + ;; +esac +fi +PKG_CONFIG=$ac_cv_path_PKG_CONFIG +if test -n "$PKG_CONFIG"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $PKG_CONFIG" >&5 +$as_echo "$PKG_CONFIG" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + +fi +if test -z "$ac_cv_path_PKG_CONFIG"; then + ac_pt_PKG_CONFIG=$PKG_CONFIG + # Extract the first word of "pkg-config", so it can be a program name with args. +set dummy pkg-config; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_path_ac_pt_PKG_CONFIG+:} false; then : + $as_echo_n "(cached) " >&6 +else + case $ac_pt_PKG_CONFIG in + [\\/]* | ?:[\\/]*) + ac_cv_path_ac_pt_PKG_CONFIG="$ac_pt_PKG_CONFIG" # Let the user override the test with a path. + ;; + *) + as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_path_ac_pt_PKG_CONFIG="$as_dir/$ac_word$ac_exec_ext" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + + ;; +esac +fi +ac_pt_PKG_CONFIG=$ac_cv_path_ac_pt_PKG_CONFIG +if test -n "$ac_pt_PKG_CONFIG"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_pt_PKG_CONFIG" >&5 +$as_echo "$ac_pt_PKG_CONFIG" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + if test "x$ac_pt_PKG_CONFIG" = x; then + PKG_CONFIG="" + else + case $cross_compiling:$ac_tool_warned in +yes:) +{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 +$as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} +ac_tool_warned=yes ;; +esac + PKG_CONFIG=$ac_pt_PKG_CONFIG + fi +else + PKG_CONFIG="$ac_cv_path_PKG_CONFIG" +fi + +fi +if test -n "$PKG_CONFIG"; then + _pkg_min_version=0.9.0 + { $as_echo "$as_me:${as_lineno-$LINENO}: checking pkg-config is at least version $_pkg_min_version" >&5 +$as_echo_n "checking pkg-config is at least version $_pkg_min_version... " >&6; } + if $PKG_CONFIG --atleast-pkgconfig-version $_pkg_min_version; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5 +$as_echo "yes" >&6; } + else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } + PKG_CONFIG="" + fi +fi + +pkg_failed=no +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for libxml2" >&5 +$as_echo_n "checking for libxml2... " >&6; } + +if test -n "$libxml2_CFLAGS"; then + pkg_cv_libxml2_CFLAGS="$libxml2_CFLAGS" + elif test -n "$PKG_CONFIG"; then + if test -n "$PKG_CONFIG" && \ + { { $as_echo "$as_me:${as_lineno-$LINENO}: \$PKG_CONFIG --exists --print-errors \"libxml-2.0\""; } >&5 + ($PKG_CONFIG --exists --print-errors "libxml-2.0") 2>&5 + ac_status=$? + $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 + test $ac_status = 0; }; then + pkg_cv_libxml2_CFLAGS=`$PKG_CONFIG --cflags "libxml-2.0" 2>/dev/null` + test "x$?" != "x0" && pkg_failed=yes +else + pkg_failed=yes +fi + else + pkg_failed=untried +fi +if test -n "$libxml2_LIBS"; then + pkg_cv_libxml2_LIBS="$libxml2_LIBS" + elif test -n "$PKG_CONFIG"; then + if test -n "$PKG_CONFIG" && \ + { { $as_echo "$as_me:${as_lineno-$LINENO}: \$PKG_CONFIG --exists --print-errors \"libxml-2.0\""; } >&5 + ($PKG_CONFIG --exists --print-errors "libxml-2.0") 2>&5 + ac_status=$? + $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 + test $ac_status = 0; }; then + pkg_cv_libxml2_LIBS=`$PKG_CONFIG --libs "libxml-2.0" 2>/dev/null` + test "x$?" != "x0" && pkg_failed=yes +else + pkg_failed=yes +fi + else + pkg_failed=untried +fi + + + +if test $pkg_failed = yes; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } + +if $PKG_CONFIG --atleast-pkgconfig-version 0.20; then + _pkg_short_errors_supported=yes +else + _pkg_short_errors_supported=no +fi + if test $_pkg_short_errors_supported = yes; then + libxml2_PKG_ERRORS=`$PKG_CONFIG --short-errors --print-errors --cflags --libs "libxml-2.0" 2>&1` + else + libxml2_PKG_ERRORS=`$PKG_CONFIG --print-errors --cflags --libs "libxml-2.0" 2>&1` + fi + # Put the nasty error message in config.log where it belongs + echo "$libxml2_PKG_ERRORS" >&5 + + as_fn_error $? "Library libxml2 not found, install library or build without (using --disable-xml)." "$LINENO" 5 +elif test $pkg_failed = untried; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } + as_fn_error $? "Library libxml2 not found, install library or build without (using --disable-xml)." "$LINENO" 5 +else + libxml2_CFLAGS=$pkg_cv_libxml2_CFLAGS + libxml2_LIBS=$pkg_cv_libxml2_LIBS + { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5 +$as_echo "yes" >&6; } + $as_echo "#define USE_XML 1" >>confdefs.h + + LIBXML_FOR_PY_BINDINGS='"xml2"' + + USE_XML=yes + + if true; then + USE_XML_TRUE= + USE_XML_FALSE='#' +else + USE_XML_TRUE='#' + USE_XML_FALSE= +fi + +fi +else + { $as_echo "$as_me:${as_lineno-$LINENO}: Building without support for XML output." >&5 +$as_echo "$as_me: Building without support for XML output." >&6;} +fi + +# Disable json-c +# Check whether --enable-json was given. +if test "${enable_json+set}" = set; then : + enableval=$enable_json; +fi + + + +$as_echo "#define USE_JSON 0" >>confdefs.h + + + if false; then + USE_JSON_TRUE= + USE_JSON_FALSE='#' +else + USE_JSON_TRUE='#' + USE_JSON_FALSE= +fi + + +if test "x$enable_json" != "xno" ; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for json_object_get in -ljson-c" >&5 +$as_echo_n "checking for json_object_get in -ljson-c... " >&6; } +if ${ac_cv_lib_json_c_json_object_get+:} false; then : + $as_echo_n "(cached) " >&6 +else + ac_check_lib_save_LIBS=$LIBS +LIBS="-ljson-c $LIBS" +cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +/* Override any GCC internal prototype to avoid an error. + Use char because int might match the return type of a GCC + builtin and then its argument prototype would still apply. */ +#ifdef __cplusplus +extern "C" +#endif +char json_object_get (); +int +main () +{ +return json_object_get (); + ; + return 0; +} +_ACEOF +if ac_fn_c_try_link "$LINENO"; then : + ac_cv_lib_json_c_json_object_get=yes +else + ac_cv_lib_json_c_json_object_get=no +fi +rm -f core conftest.err conftest.$ac_objext \ + conftest$ac_exeext conftest.$ac_ext +LIBS=$ac_check_lib_save_LIBS +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_json_c_json_object_get" >&5 +$as_echo "$ac_cv_lib_json_c_json_object_get" >&6; } +if test "x$ac_cv_lib_json_c_json_object_get" = xyes; then : + ac_fn_c_check_header_mongrel "$LINENO" "json-c/json_object.h" "ac_cv_header_json_c_json_object_h" "$ac_includes_default" +if test "x$ac_cv_header_json_c_json_object_h" = xyes; then : + $as_echo "#define USE_JSON 1" >>confdefs.h + + JSONC_FOR_PY_BINDINGS='"json-c"' + + USE_JSON=yes + + if true; then + USE_JSON_TRUE= + USE_JSON_FALSE='#' +else + USE_JSON_TRUE='#' + USE_JSON_FALSE= +fi + +fi + + +fi + + if test -z "$USE_JSON_TRUE"; then : + else + as_fn_error $? "Library JSON-C not found, install library or build without (using --disable-json)." "$LINENO" 5 +fi + # Extract the first word of "jsonlint", so it can be a program name with args. +set dummy jsonlint; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_JSONLINT+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$JSONLINT"; then + ac_cv_prog_JSONLINT="$JSONLINT" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_JSONLINT="jsonlint" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +JSONLINT=$ac_cv_prog_JSONLINT +if test -n "$JSONLINT"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $JSONLINT" >&5 +$as_echo "$JSONLINT" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + +else + { $as_echo "$as_me:${as_lineno-$LINENO}: Building without support for JSON output." >&5 +$as_echo "$as_me: Building without support for JSON output." >&6;} +fi + +# Which Python + +# Check whether --with-python was given. +if test "${with_python+set}" = set; then : + withval=$with_python; python_bin=$withval +else + python_bin=python +fi + + +# Enable Python-bindings +# Check whether --enable-python-bindings was given. +if test "${enable_python_bindings+set}" = set; then : + enableval=$enable_python_bindings; +fi + + + if false; then + HAVE_CYTHON_TRUE= + HAVE_CYTHON_FALSE='#' +else + HAVE_CYTHON_TRUE='#' + HAVE_CYTHON_FALSE= +fi + + +if test "x$enable_python_bindings" = "xyes" ; then + # Extract the first word of "$python_bin", so it can be a program name with args. +set dummy $python_bin; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_PYTHON+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$PYTHON"; then + ac_cv_prog_PYTHON="$PYTHON" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_PYTHON="$python_bin" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +PYTHON=$ac_cv_prog_PYTHON +if test -n "$PYTHON"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $PYTHON" >&5 +$as_echo "$PYTHON" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + + # Extract the first word of "cython", so it can be a program name with args. +set dummy cython; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_CYTHON+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$CYTHON"; then + ac_cv_prog_CYTHON="$CYTHON" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_CYTHON="cython" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +CYTHON=$ac_cv_prog_CYTHON +if test -n "$CYTHON"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $CYTHON" >&5 +$as_echo "$CYTHON" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + + if test -n "$CYTHON" && test -n "$PYTHON"; then + HAVE_CYTHON_TRUE= + HAVE_CYTHON_FALSE='#' +else + HAVE_CYTHON_TRUE='#' + HAVE_CYTHON_FALSE= +fi + + if test -z "$HAVE_CYTHON_TRUE"; then : + else + as_fn_error $? "Cython not available, can not build Python bindings" "$LINENO" 5 +fi +fi + +# Enable parser generation with Flex/Bison +# Check whether --enable-parser-generator was given. +if test "${enable_parser_generator+set}" = set; then : + enableval=$enable_parser_generator; +fi + + + if false; then + GENERATE_PARSER_TRUE= + GENERATE_PARSER_FALSE='#' +else + GENERATE_PARSER_TRUE='#' + GENERATE_PARSER_FALSE= +fi + + +if test "x$enable_parser_generator" = "xyes" ; then + for ac_prog in flex lex +do + # Extract the first word of "$ac_prog", so it can be a program name with args. +set dummy $ac_prog; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_LEX+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$LEX"; then + ac_cv_prog_LEX="$LEX" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_LEX="$ac_prog" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +LEX=$ac_cv_prog_LEX +if test -n "$LEX"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $LEX" >&5 +$as_echo "$LEX" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + + test -n "$LEX" && break +done +test -n "$LEX" || LEX=":" + +if test "x$LEX" != "x:"; then + cat >conftest.l <<_ACEOF +%% +a { ECHO; } +b { REJECT; } +c { yymore (); } +d { yyless (1); } +e { /* IRIX 6.5 flex 2.5.4 underquotes its yyless argument. */ + yyless ((input () != 0)); } +f { unput (yytext[0]); } +. { BEGIN INITIAL; } +%% +#ifdef YYTEXT_POINTER +extern char *yytext; +#endif +int +main (void) +{ + return ! yylex () + ! yywrap (); +} +_ACEOF +{ { ac_try="$LEX conftest.l" +case "(($ac_try" in + *\"* | *\`* | *\\*) ac_try_echo=\$ac_try;; + *) ac_try_echo=$ac_try;; +esac +eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\"" +$as_echo "$ac_try_echo"; } >&5 + (eval "$LEX conftest.l") 2>&5 + ac_status=$? + $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 + test $ac_status = 0; } +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking lex output file root" >&5 +$as_echo_n "checking lex output file root... " >&6; } +if ${ac_cv_prog_lex_root+:} false; then : + $as_echo_n "(cached) " >&6 +else + +if test -f lex.yy.c; then + ac_cv_prog_lex_root=lex.yy +elif test -f lexyy.c; then + ac_cv_prog_lex_root=lexyy +else + as_fn_error $? "cannot find output from $LEX; giving up" "$LINENO" 5 +fi +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_prog_lex_root" >&5 +$as_echo "$ac_cv_prog_lex_root" >&6; } +LEX_OUTPUT_ROOT=$ac_cv_prog_lex_root + +if test -z "${LEXLIB+set}"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking lex library" >&5 +$as_echo_n "checking lex library... " >&6; } +if ${ac_cv_lib_lex+:} false; then : + $as_echo_n "(cached) " >&6 +else + + ac_save_LIBS=$LIBS + ac_cv_lib_lex='none needed' + for ac_lib in '' -lfl -ll; do + LIBS="$ac_lib $ac_save_LIBS" + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ +`cat $LEX_OUTPUT_ROOT.c` +_ACEOF +if ac_fn_c_try_link "$LINENO"; then : + ac_cv_lib_lex=$ac_lib +fi +rm -f core conftest.err conftest.$ac_objext \ + conftest$ac_exeext conftest.$ac_ext + test "$ac_cv_lib_lex" != 'none needed' && break + done + LIBS=$ac_save_LIBS + +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_lex" >&5 +$as_echo "$ac_cv_lib_lex" >&6; } + test "$ac_cv_lib_lex" != 'none needed' && LEXLIB=$ac_cv_lib_lex +fi + + +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether yytext is a pointer" >&5 +$as_echo_n "checking whether yytext is a pointer... " >&6; } +if ${ac_cv_prog_lex_yytext_pointer+:} false; then : + $as_echo_n "(cached) " >&6 +else + # POSIX says lex can declare yytext either as a pointer or an array; the +# default is implementation-dependent. Figure out which it is, since +# not all implementations provide the %pointer and %array declarations. +ac_cv_prog_lex_yytext_pointer=no +ac_save_LIBS=$LIBS +LIBS="$LEXLIB $ac_save_LIBS" +cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + + #define YYTEXT_POINTER 1 +`cat $LEX_OUTPUT_ROOT.c` +_ACEOF +if ac_fn_c_try_link "$LINENO"; then : + ac_cv_prog_lex_yytext_pointer=yes +fi +rm -f core conftest.err conftest.$ac_objext \ + conftest$ac_exeext conftest.$ac_ext +LIBS=$ac_save_LIBS + +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_prog_lex_yytext_pointer" >&5 +$as_echo "$ac_cv_prog_lex_yytext_pointer" >&6; } +if test $ac_cv_prog_lex_yytext_pointer = yes; then + +$as_echo "#define YYTEXT_POINTER 1" >>confdefs.h + +fi +rm -f conftest.l $LEX_OUTPUT_ROOT.c + +fi + for ac_prog in bison byacc yacc +do + # Extract the first word of "$ac_prog", so it can be a program name with args. +set dummy $ac_prog; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_YACC+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$YACC"; then + ac_cv_prog_YACC="$YACC" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_YACC="$ac_prog" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +YACC=$ac_cv_prog_YACC +if test -n "$YACC"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $YACC" >&5 +$as_echo "$YACC" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + + test -n "$YACC" && break +done + + if test -n $LEX && test "x$LEX" != "x:" && test -n $YACC; then + GENERATE_PARSER_TRUE= + GENERATE_PARSER_FALSE='#' +else + GENERATE_PARSER_TRUE='#' + GENERATE_PARSER_FALSE= +fi + + if test -z "$GENERATE_PARSER_TRUE"; then : + else + as_fn_error $? "Lexer and/or parser generator missing. Install Flex/lex and/or Bison/Yacc or configure without flag --enable-parser-generator." "$LINENO" 5 +fi +fi + +# Enable Doxygen +# Check whether --enable-doxygen was given. +if test "${enable_doxygen+set}" = set; then : + enableval=$enable_doxygen; +fi + + + if false; then + HAVE_DOXYGEN_TRUE= + HAVE_DOXYGEN_FALSE='#' +else + HAVE_DOXYGEN_TRUE='#' + HAVE_DOXYGEN_FALSE= +fi + + +if test "x$enable_doxygen" = "xyes" ; then + # Extract the first word of "doxygen", so it can be a program name with args. +set dummy doxygen; ac_word=$2 +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 +$as_echo_n "checking for $ac_word... " >&6; } +if ${ac_cv_prog_DOXYGEN+:} false; then : + $as_echo_n "(cached) " >&6 +else + if test -n "$DOXYGEN"; then + ac_cv_prog_DOXYGEN="$DOXYGEN" # Let the user override the test. +else +as_save_IFS=$IFS; IFS=$PATH_SEPARATOR +for as_dir in $PATH +do + IFS=$as_save_IFS + test -z "$as_dir" && as_dir=. + for ac_exec_ext in '' $ac_executable_extensions; do + if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then + ac_cv_prog_DOXYGEN="doxygen" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 + break 2 + fi +done + done +IFS=$as_save_IFS + +fi +fi +DOXYGEN=$ac_cv_prog_DOXYGEN +if test -n "$DOXYGEN"; then + { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DOXYGEN" >&5 +$as_echo "$DOXYGEN" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; } +fi + + + if test -n "$DOXYGEN"; then + HAVE_DOXYGEN_TRUE= + HAVE_DOXYGEN_FALSE='#' +else + HAVE_DOXYGEN_TRUE='#' + HAVE_DOXYGEN_FALSE= +fi + + if test -z "$HAVE_DOXYGEN_TRUE"; then : + build_doc=yes +else + as_fn_error $? "Doxygen not available, can not build documentation. Install library or configure without --enable-doxygen." "$LINENO" 5 +fi + + if test -n "$DOXYGEN"; then + DOXYGEN_V=`doxygen --version` + DOXYGEN_REQ=1.8.8 + + + + # Used to indicate true or false condition + ax_compare_version=false + + # Convert the two version strings to be compared into a format that + # allows a simple string comparison. The end result is that a version + # string of the form 1.12.5-r617 will be converted to the form + # 0001001200050617. In other words, each number is zero padded to four + # digits, and non digits are removed. + + ax_compare_version_A=`echo "$DOXYGEN_V" | sed -e 's/\([0-9]*\)/Z\1Z/g' \ + -e 's/Z\([0-9]\)Z/Z0\1Z/g' \ + -e 's/Z\([0-9][0-9]\)Z/Z0\1Z/g' \ + -e 's/Z\([0-9][0-9][0-9]\)Z/Z0\1Z/g' \ + -e 's/[^0-9]//g'` + + + ax_compare_version_B=`echo "$DOXYGEN_REQ" | sed -e 's/\([0-9]*\)/Z\1Z/g' \ + -e 's/Z\([0-9]\)Z/Z0\1Z/g' \ + -e 's/Z\([0-9][0-9]\)Z/Z0\1Z/g' \ + -e 's/Z\([0-9][0-9][0-9]\)Z/Z0\1Z/g' \ + -e 's/[^0-9]//g'` + + + ax_compare_version=`echo "x$ax_compare_version_A +x$ax_compare_version_B" | sed 's/^ *//' | sort -r | sed "s/x${ax_compare_version_A}/false/;s/x${ax_compare_version_B}/true/;1q"` + + + + if test "$ax_compare_version" = "true" ; then + echo "Warning: Doxygen should preferrably be of version $DOXYGEN_REQ or higher (found $DOXYGEN_V)" + fi + + fi +fi + + if test -n "$build_doc"; then + BUILD_DOC_TRUE= + BUILD_DOC_FALSE='#' +else + BUILD_DOC_TRUE='#' + BUILD_DOC_FALSE= +fi + + +# Enable testing +# Check whether --enable-check was given. +if test "${enable_check+set}" = set; then : + enableval=$enable_check; +fi + + + if false; then + USE_CHECK_TRUE= + USE_CHECK_FALSE='#' +else + USE_CHECK_TRUE='#' + USE_CHECK_FALSE= +fi + + +$as_echo "#define USE_CHECK 0" >>confdefs.h + + + +if test "x$enable_check" = "xyes" ; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for setitimer in -lrt" >&5 +$as_echo_n "checking for setitimer in -lrt... " >&6; } +if ${ac_cv_lib_rt_setitimer+:} false; then : + $as_echo_n "(cached) " >&6 +else + ac_check_lib_save_LIBS=$LIBS +LIBS="-lrt $LIBS" +cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +/* Override any GCC internal prototype to avoid an error. + Use char because int might match the return type of a GCC + builtin and then its argument prototype would still apply. */ +#ifdef __cplusplus +extern "C" +#endif +char setitimer (); +int +main () +{ +return setitimer (); + ; + return 0; +} +_ACEOF +if ac_fn_c_try_link "$LINENO"; then : + ac_cv_lib_rt_setitimer=yes +else + ac_cv_lib_rt_setitimer=no +fi +rm -f core conftest.err conftest.$ac_objext \ + conftest$ac_exeext conftest.$ac_ext +LIBS=$ac_check_lib_save_LIBS +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_rt_setitimer" >&5 +$as_echo "$ac_cv_lib_rt_setitimer" >&6; } +if test "x$ac_cv_lib_rt_setitimer" = xyes; then : + cat >>confdefs.h <<_ACEOF +#define HAVE_LIBRT 1 +_ACEOF + + LIBS="-lrt $LIBS" + +fi + # necessary on some platforms + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for suite_create in -lcheck" >&5 +$as_echo_n "checking for suite_create in -lcheck... 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"" "$LINENO" 5Library Check not available, install libary or configure without flag --enable-check +fi + + $as_echo "#define USE_CHECK 1" >>confdefs.h + + CHECK_FOR_PY_BINDINGS='"check"' + + if true; then + USE_CHECK_TRUE= + USE_CHECK_FALSE='#' +else + USE_CHECK_TRUE='#' + USE_CHECK_FALSE= +fi + +fi + +# Enable gcov +# Check whether --enable-gcov was given. +if test "${enable_gcov+set}" = set; then : + enableval=$enable_gcov; +fi + + if false; then + COND_GCOV_TRUE= + COND_GCOV_FALSE='#' +else + COND_GCOV_TRUE='#' + COND_GCOV_FALSE= +fi + + +if test "x$enable_gcov" = "xyes" ; then + { $as_echo "$as_me:${as_lineno-$LINENO}: checking for __gcov_init in -lgcov" >&5 +$as_echo_n "checking for __gcov_init in -lgcov... " >&6; } +if ${ac_cv_lib_gcov___gcov_init+:} false; then : + $as_echo_n "(cached) " >&6 +else + ac_check_lib_save_LIBS=$LIBS +LIBS="-lgcov $LIBS" +cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +/* Override any GCC internal prototype to avoid an error. + Use char because int might match the return type of a GCC + builtin and then its argument prototype would still apply. */ +#ifdef __cplusplus +extern "C" +#endif +char __gcov_init (); +int +main () +{ +return __gcov_init (); + ; + return 0; +} +_ACEOF +if ac_fn_c_try_link "$LINENO"; then : + ac_cv_lib_gcov___gcov_init=yes +else + ac_cv_lib_gcov___gcov_init=no +fi +rm -f core conftest.err conftest.$ac_objext \ + conftest$ac_exeext conftest.$ac_ext +LIBS=$ac_check_lib_save_LIBS +fi +{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_gcov___gcov_init" >&5 +$as_echo "$ac_cv_lib_gcov___gcov_init" >&6; } +if test "x$ac_cv_lib_gcov___gcov_init" = xyes; then : + cat >>confdefs.h <<_ACEOF +#define HAVE_LIBGCOV 1 +_ACEOF + + LIBS="-lgcov $LIBS" + +else + as_fn_error $? "Missing gcov library" "$LINENO" 5 +fi + + if true; then + COND_GCOV_TRUE= + COND_GCOV_FALSE='#' +else + COND_GCOV_TRUE='#' + COND_GCOV_FALSE= +fi + +fi + +# Disable test for CLI +# Check whether --enable-CLI-tests was given. +if test "${enable_CLI_tests+set}" = set; then : + enableval=$enable_CLI_tests; +fi + +if test "x$enable_CLI_tests" != "xno" ; then + if true; then + RUN_CLI_TESTS_TRUE= + RUN_CLI_TESTS_FALSE='#' +else + RUN_CLI_TESTS_TRUE='#' + RUN_CLI_TESTS_FALSE= +fi + +else + if false; then + RUN_CLI_TESTS_TRUE= + RUN_CLI_TESTS_FALSE='#' +else + RUN_CLI_TESTS_TRUE='#' + RUN_CLI_TESTS_FALSE= +fi + +fi + +cat >confcache <<\_ACEOF +# This file is a shell script that caches the results of configure +# tests run on this system so they can be shared between configure +# scripts and configure runs, see configure's option --config-cache. +# It is not useful on other systems. 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"conditional \"USE_JSON\" was never defined. +Usually this means the macro was only invoked conditionally." "$LINENO" 5 +fi +if test -z "${HAVE_CYTHON_TRUE}" && test -z "${HAVE_CYTHON_FALSE}"; then + as_fn_error $? "conditional \"HAVE_CYTHON\" was never defined. +Usually this means the macro was only invoked conditionally." "$LINENO" 5 +fi +if test -z "${HAVE_CYTHON_TRUE}" && test -z "${HAVE_CYTHON_FALSE}"; then + as_fn_error $? "conditional \"HAVE_CYTHON\" was never defined. +Usually this means the macro was only invoked conditionally." "$LINENO" 5 +fi +if test -z "${GENERATE_PARSER_TRUE}" && test -z "${GENERATE_PARSER_FALSE}"; then + as_fn_error $? "conditional \"GENERATE_PARSER\" was never defined. +Usually this means the macro was only invoked conditionally." "$LINENO" 5 +fi +if test -z "${GENERATE_PARSER_TRUE}" && test -z "${GENERATE_PARSER_FALSE}"; then + as_fn_error $? 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"$LINENO" 5 +fi +if test -z "${USE_CHECK_TRUE}" && test -z "${USE_CHECK_FALSE}"; then + as_fn_error $? "conditional \"USE_CHECK\" was never defined. +Usually this means the macro was only invoked conditionally." "$LINENO" 5 +fi +if test -z "${COND_GCOV_TRUE}" && test -z "${COND_GCOV_FALSE}"; then + as_fn_error $? "conditional \"COND_GCOV\" was never defined. +Usually this means the macro was only invoked conditionally." "$LINENO" 5 +fi +if test -z "${COND_GCOV_TRUE}" && test -z "${COND_GCOV_FALSE}"; then + as_fn_error $? "conditional \"COND_GCOV\" was never defined. +Usually this means the macro was only invoked conditionally." "$LINENO" 5 +fi +if test -z "${RUN_CLI_TESTS_TRUE}" && test -z "${RUN_CLI_TESTS_FALSE}"; then + as_fn_error $? "conditional \"RUN_CLI_TESTS\" was never defined. +Usually this means the macro was only invoked conditionally." "$LINENO" 5 +fi +if test -z "${RUN_CLI_TESTS_TRUE}" && test -z "${RUN_CLI_TESTS_FALSE}"; then + as_fn_error $? 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But do not cause bugs in bash 2.01; the "|| exit 1" +# suppresses any "Segmentation fault" message there. '((' could +# trigger a bug in pdksh 5.2.14. +for as_var in BASH_ENV ENV MAIL MAILPATH +do eval test x\${$as_var+set} = xset \ + && ( (unset $as_var) || exit 1) >/dev/null 2>&1 && unset $as_var || : +done +PS1='$ ' +PS2='> ' +PS4='+ ' + +# NLS nuisances. +LC_ALL=C +export LC_ALL +LANGUAGE=C +export LANGUAGE + +# CDPATH. +(unset CDPATH) >/dev/null 2>&1 && unset CDPATH + + +# as_fn_error STATUS ERROR [LINENO LOG_FD] +# ---------------------------------------- +# Output "`basename $0`: error: ERROR" to stderr. If LINENO and LOG_FD are +# provided, also output the error to LOG_FD, referencing LINENO. Then exit the +# script with STATUS, using 1 if that was 0. +as_fn_error () +{ + as_status=$1; test $as_status -eq 0 && as_status=1 + if test "$4"; then + as_lineno=${as_lineno-"$3"} as_lineno_stack=as_lineno_stack=$as_lineno_stack + $as_echo "$as_me:${as_lineno-$LINENO}: error: $2" >&$4 + fi + $as_echo "$as_me: error: $2" >&2 + as_fn_exit $as_status +} # as_fn_error + + +# as_fn_set_status STATUS +# ----------------------- +# Set $? to STATUS, without forking. +as_fn_set_status () +{ + return $1 +} # as_fn_set_status + +# as_fn_exit STATUS +# ----------------- +# Exit the shell with STATUS, even in a "trap 0" or "set -e" context. +as_fn_exit () +{ + set +e + as_fn_set_status $1 + exit $1 +} # as_fn_exit + +# as_fn_unset VAR +# --------------- +# Portably unset VAR. +as_fn_unset () +{ + { eval $1=; unset $1;} +} +as_unset=as_fn_unset +# as_fn_append VAR VALUE +# ---------------------- +# Append the text in VALUE to the end of the definition contained in VAR. Take +# advantage of any shell optimizations that allow amortized linear growth over +# repeated appends, instead of the typical quadratic growth present in naive +# implementations. +if (eval "as_var=1; as_var+=2; test x\$as_var = x12") 2>/dev/null; then : + eval 'as_fn_append () + { + eval $1+=\$2 + }' +else + as_fn_append () + { + eval $1=\$$1\$2 + } +fi # as_fn_append + +# as_fn_arith ARG... +# ------------------ +# Perform arithmetic evaluation on the ARGs, and store the result in the +# global $as_val. Take advantage of shells that can avoid forks. The arguments +# must be portable across $(()) and expr. +if (eval "test \$(( 1 + 1 )) = 2") 2>/dev/null; then : + eval 'as_fn_arith () + { + as_val=$(( $* )) + }' +else + as_fn_arith () + { + as_val=`expr "$@" || test $? -eq 1` + } +fi # as_fn_arith + + +if expr a : '\(a\)' >/dev/null 2>&1 && + test "X`expr 00001 : '.*\(...\)'`" = X001; then + as_expr=expr +else + as_expr=false +fi + +if (basename -- /) >/dev/null 2>&1 && test "X`basename -- / 2>&1`" = "X/"; then + as_basename=basename +else + as_basename=false +fi + +if (as_dir=`dirname -- /` && test "X$as_dir" = X/) >/dev/null 2>&1; then + as_dirname=dirname +else + as_dirname=false +fi + +as_me=`$as_basename -- "$0" || +$as_expr X/"$0" : '.*/\([^/][^/]*\)/*$' \| \ + X"$0" : 'X\(//\)$' \| \ + X"$0" : 'X\(/\)' \| . 2>/dev/null || +$as_echo X/"$0" | + sed '/^.*\/\([^/][^/]*\)\/*$/{ + s//\1/ + q + } + /^X\/\(\/\/\)$/{ + s//\1/ + q + } + /^X\/\(\/\).*/{ + s//\1/ + q + } + s/.*/./; q'` + +# Avoid depending upon Character Ranges. +as_cr_letters='abcdefghijklmnopqrstuvwxyz' +as_cr_LETTERS='ABCDEFGHIJKLMNOPQRSTUVWXYZ' +as_cr_Letters=$as_cr_letters$as_cr_LETTERS +as_cr_digits='0123456789' +as_cr_alnum=$as_cr_Letters$as_cr_digits + +ECHO_C= ECHO_N= ECHO_T= +case `echo -n x` in #((((( +-n*) + case `echo 'xy\c'` in + *c*) ECHO_T=' ';; # ECHO_T is single tab character. + xy) ECHO_C='\c';; + *) echo `echo ksh88 bug on AIX 6.1` > /dev/null + ECHO_T=' ';; + esac;; +*) + ECHO_N='-n';; +esac + +rm -f conf$$ conf$$.exe conf$$.file +if test -d conf$$.dir; then + rm -f conf$$.dir/conf$$.file +else + rm -f conf$$.dir + mkdir conf$$.dir 2>/dev/null +fi +if (echo >conf$$.file) 2>/dev/null; then + if ln -s conf$$.file conf$$ 2>/dev/null; then + as_ln_s='ln -s' + # ... but there are two gotchas: + # 1) On MSYS, both `ln -s file dir' and `ln file dir' fail. + # 2) DJGPP < 2.04 has no symlinks; `ln -s' creates a wrapper executable. + # In both cases, we have to default to `cp -pR'. + ln -s conf$$.file conf$$.dir 2>/dev/null && test ! -f conf$$.exe || + as_ln_s='cp -pR' + elif ln conf$$.file conf$$ 2>/dev/null; then + as_ln_s=ln + else + as_ln_s='cp -pR' + fi +else + as_ln_s='cp -pR' +fi +rm -f conf$$ conf$$.exe conf$$.dir/conf$$.file conf$$.file +rmdir conf$$.dir 2>/dev/null + + +# as_fn_mkdir_p +# ------------- +# Create "$as_dir" as a directory, including parents if necessary. +as_fn_mkdir_p () +{ + + case $as_dir in #( + -*) as_dir=./$as_dir;; + esac + test -d "$as_dir" || eval $as_mkdir_p || { + as_dirs= + while :; do + case $as_dir in #( + *\'*) as_qdir=`$as_echo "$as_dir" | sed "s/'/'\\\\\\\\''/g"`;; #'( + *) as_qdir=$as_dir;; + esac + as_dirs="'$as_qdir' $as_dirs" + as_dir=`$as_dirname -- "$as_dir" || +$as_expr X"$as_dir" : 'X\(.*[^/]\)//*[^/][^/]*/*$' \| \ + X"$as_dir" : 'X\(//\)[^/]' \| \ + X"$as_dir" : 'X\(//\)$' \| \ + X"$as_dir" : 'X\(/\)' \| . 2>/dev/null || +$as_echo X"$as_dir" | + sed '/^X\(.*[^/]\)\/\/*[^/][^/]*\/*$/{ + s//\1/ + q + } + /^X\(\/\/\)[^/].*/{ + s//\1/ + q + } + /^X\(\/\/\)$/{ + s//\1/ + q + } + /^X\(\/\).*/{ + s//\1/ + q + } + s/.*/./; q'` + test -d "$as_dir" && break + done + test -z "$as_dirs" || eval "mkdir $as_dirs" + } || test -d "$as_dir" || as_fn_error $? "cannot create directory $as_dir" + + +} # as_fn_mkdir_p +if mkdir -p . 2>/dev/null; then + as_mkdir_p='mkdir -p "$as_dir"' +else + test -d ./-p && rmdir ./-p + as_mkdir_p=false +fi + + +# as_fn_executable_p FILE +# ----------------------- +# Test if FILE is an executable regular file. +as_fn_executable_p () +{ + test -f "$1" && test -x "$1" +} # as_fn_executable_p +as_test_x='test -x' +as_executable_p=as_fn_executable_p + +# Sed expression to map a string onto a valid CPP name. +as_tr_cpp="eval sed 'y%*$as_cr_letters%P$as_cr_LETTERS%;s%[^_$as_cr_alnum]%_%g'" + +# Sed expression to map a string onto a valid variable name. +as_tr_sh="eval sed 'y%*+%pp%;s%[^_$as_cr_alnum]%_%g'" + + +exec 6>&1 +## ----------------------------------- ## +## Main body of $CONFIG_STATUS script. ## +## ----------------------------------- ## +_ASEOF +test $as_write_fail = 0 && chmod +x $CONFIG_STATUS || ac_write_fail=1 + +cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1 +# Save the log message, to keep $0 and so on meaningful, and to +# report actual input values of CONFIG_FILES etc. instead of their +# values after options handling. +ac_log=" +This file was extended by FreeSASA $as_me 2.0.1, which was +generated by GNU Autoconf 2.69. Invocation command line was + + CONFIG_FILES = $CONFIG_FILES + CONFIG_HEADERS = $CONFIG_HEADERS + CONFIG_LINKS = $CONFIG_LINKS + CONFIG_COMMANDS = $CONFIG_COMMANDS + $ $0 $@ + +on `(hostname || uname -n) 2>/dev/null | sed 1q` +" + +_ACEOF + +case $ac_config_files in *" +"*) set x $ac_config_files; shift; ac_config_files=$*;; +esac + +case $ac_config_headers in *" +"*) set x $ac_config_headers; shift; ac_config_headers=$*;; +esac + + +cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1 +# Files that config.status was made for. +config_files="$ac_config_files" +config_headers="$ac_config_headers" +config_commands="$ac_config_commands" + +_ACEOF + +cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1 +ac_cs_usage="\ +\`$as_me' instantiates files and other configuration actions +from templates according to the current configuration. Unless the files +and actions are specified as TAGs, all are instantiated by default. + +Usage: $0 [OPTION]... [TAG]... + + -h, --help print this help, then exit + -V, --version print version number and configuration settings, then exit + --config print configuration, then exit + -q, --quiet, --silent + do not print progress messages + -d, --debug don't remove temporary files + --recheck update $as_me by reconfiguring in the same conditions + --file=FILE[:TEMPLATE] + instantiate the configuration file FILE + --header=FILE[:TEMPLATE] + instantiate the configuration header FILE + +Configuration files: +$config_files + +Configuration headers: +$config_headers + +Configuration commands: +$config_commands + +Report bugs to the package provider." + +_ACEOF +cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1 +ac_cs_config="`$as_echo "$ac_configure_args" | sed 's/^ //; s/[\\""\`\$]/\\\\&/g'`" +ac_cs_version="\\ +FreeSASA config.status 2.0.1 +configured by $0, generated by GNU Autoconf 2.69, + with options \\"\$ac_cs_config\\" + +Copyright (C) 2012 Free Software Foundation, Inc. +This config.status script is free software; the Free Software Foundation +gives unlimited permission to copy, distribute and modify it." + +ac_pwd='$ac_pwd' +srcdir='$srcdir' +INSTALL='$INSTALL' +MKDIR_P='$MKDIR_P' +AWK='$AWK' +test -n "\$AWK" || AWK=awk +_ACEOF + +cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1 +# The default lists apply if the user does not specify any file. +ac_need_defaults=: +while test $# != 0 +do + case $1 in + --*=?*) + ac_option=`expr "X$1" : 'X\([^=]*\)='` + ac_optarg=`expr "X$1" : 'X[^=]*=\(.*\)'` + ac_shift=: + ;; + --*=) + ac_option=`expr "X$1" : 'X\([^=]*\)='` + ac_optarg= + ac_shift=: + ;; + *) + ac_option=$1 + ac_optarg=$2 + ac_shift=shift + ;; + esac + + case $ac_option in + # Handling of the options. + -recheck | --recheck | --rechec | --reche | --rech | --rec | --re | --r) + ac_cs_recheck=: ;; + --version | --versio | --versi | --vers | --ver | --ve | --v | -V ) + $as_echo "$ac_cs_version"; exit ;; + --config | --confi | --conf | --con | --co | --c ) + $as_echo "$ac_cs_config"; exit ;; + --debug | --debu | --deb | --de | --d | -d ) + debug=: ;; + --file | --fil | --fi | --f ) + $ac_shift + case $ac_optarg in + *\'*) ac_optarg=`$as_echo "$ac_optarg" | sed "s/'/'\\\\\\\\''/g"` ;; + '') as_fn_error $? "missing file argument" ;; + esac + as_fn_append CONFIG_FILES " '$ac_optarg'" + ac_need_defaults=false;; + --header | --heade | --head | --hea ) + $ac_shift + case $ac_optarg in + *\'*) ac_optarg=`$as_echo "$ac_optarg" | sed "s/'/'\\\\\\\\''/g"` ;; + esac + as_fn_append CONFIG_HEADERS " '$ac_optarg'" + ac_need_defaults=false;; + --he | --h) + # Conflict between --help and --header + as_fn_error $? "ambiguous option: \`$1' +Try \`$0 --help' for more information.";; + --help | --hel | -h ) + $as_echo "$ac_cs_usage"; exit ;; + -q | -quiet | --quiet | --quie | --qui | --qu | --q \ + | -silent | --silent | --silen | --sile | --sil | --si | --s) + ac_cs_silent=: ;; + + # This is an error. + -*) as_fn_error $? "unrecognized option: \`$1' +Try \`$0 --help' for more information." ;; + + *) as_fn_append ac_config_targets " $1" + ac_need_defaults=false ;; + + esac + shift +done + +ac_configure_extra_args= + +if $ac_cs_silent; then + exec 6>/dev/null + ac_configure_extra_args="$ac_configure_extra_args --silent" +fi + +_ACEOF +cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1 +if \$ac_cs_recheck; then + set X $SHELL '$0' $ac_configure_args \$ac_configure_extra_args --no-create --no-recursion + shift + \$as_echo "running CONFIG_SHELL=$SHELL \$*" >&6 + CONFIG_SHELL='$SHELL' + export CONFIG_SHELL + exec "\$@" +fi + +_ACEOF +cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1 +exec 5>>config.log +{ + echo + sed 'h;s/./-/g;s/^.../## /;s/...$/ ##/;p;x;p;x' <<_ASBOX +## Running $as_me. ## +_ASBOX + $as_echo "$ac_log" +} >&5 + +_ACEOF +cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1 +# +# INIT-COMMANDS +# +AMDEP_TRUE="$AMDEP_TRUE" ac_aux_dir="$ac_aux_dir" + +_ACEOF + +cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1 + +# Handling of arguments. +for ac_config_target in $ac_config_targets +do + case $ac_config_target in + "config.h") CONFIG_HEADERS="$CONFIG_HEADERS config.h" ;; + "depfiles") CONFIG_COMMANDS="$CONFIG_COMMANDS depfiles" ;; + "Makefile") CONFIG_FILES="$CONFIG_FILES Makefile" ;; + "src/Makefile") CONFIG_FILES="$CONFIG_FILES src/Makefile" ;; + "doc/Makefile") CONFIG_FILES="$CONFIG_FILES doc/Makefile" ;; + "doc/Doxyfile") CONFIG_FILES="$CONFIG_FILES doc/Doxyfile" ;; + "tests/Makefile") CONFIG_FILES="$CONFIG_FILES tests/Makefile" ;; + "bindings/Makefile") CONFIG_FILES="$CONFIG_FILES bindings/Makefile" ;; + "share/Makefile") CONFIG_FILES="$CONFIG_FILES share/Makefile" ;; + "bindings/python/setup.py") CONFIG_FILES="$CONFIG_FILES bindings/python/setup.py" ;; + "tests/test-cli") CONFIG_FILES="$CONFIG_FILES tests/test-cli" ;; + "bindings/check-python") CONFIG_FILES="$CONFIG_FILES bindings/check-python" ;; + + *) as_fn_error $? "invalid argument: \`$ac_config_target'" "$LINENO" 5;; + esac +done + + +# If the user did not use the arguments to specify the items to instantiate, +# then the envvar interface is used. Set only those that are not. +# We use the long form for the default assignment because of an extremely +# bizarre bug on SunOS 4.1.3. +if $ac_need_defaults; then + test "${CONFIG_FILES+set}" = set || CONFIG_FILES=$config_files + test "${CONFIG_HEADERS+set}" = set || CONFIG_HEADERS=$config_headers + test "${CONFIG_COMMANDS+set}" = set || CONFIG_COMMANDS=$config_commands +fi + +# Have a temporary directory for convenience. Make it in the build tree +# simply because there is no reason against having it here, and in addition, +# creating and moving files from /tmp can sometimes cause problems. +# Hook for its removal unless debugging. +# Note that there is a small window in which the directory will not be cleaned: +# after its creation but before its name has been assigned to `$tmp'. +$debug || +{ + tmp= ac_tmp= + trap 'exit_status=$? + : "${ac_tmp:=$tmp}" + { test ! -d "$ac_tmp" || rm -fr "$ac_tmp"; } && exit $exit_status +' 0 + trap 'as_fn_exit 1' 1 2 13 15 +} +# Create a (secure) tmp directory for tmp files. + +{ + tmp=`(umask 077 && mktemp -d "./confXXXXXX") 2>/dev/null` && + test -d "$tmp" +} || +{ + tmp=./conf$$-$RANDOM + (umask 077 && mkdir "$tmp") +} || as_fn_error $? "cannot create a temporary directory in ." "$LINENO" 5 +ac_tmp=$tmp + +# Set up the scripts for CONFIG_FILES section. +# No need to generate them if there are no CONFIG_FILES. +# This happens for instance with `./config.status config.h'. +if test -n "$CONFIG_FILES"; then + + +ac_cr=`echo X | tr X '\015'` +# On cygwin, bash can eat \r inside `` if the user requested igncr. +# But we know of no other shell where ac_cr would be empty at this +# point, so we can use a bashism as a fallback. +if test "x$ac_cr" = x; then + eval ac_cr=\$\'\\r\' +fi +ac_cs_awk_cr=`$AWK 'BEGIN { print "a\rb" }' /dev/null` +if test "$ac_cs_awk_cr" = "a${ac_cr}b"; then + ac_cs_awk_cr='\\r' +else + ac_cs_awk_cr=$ac_cr +fi + +echo 'BEGIN {' >"$ac_tmp/subs1.awk" && +_ACEOF + + +{ + echo "cat >conf$$subs.awk <<_ACEOF" && + echo "$ac_subst_vars" | sed 's/.*/&!$&$ac_delim/' && + echo "_ACEOF" +} >conf$$subs.sh || + as_fn_error $? "could not make $CONFIG_STATUS" "$LINENO" 5 +ac_delim_num=`echo "$ac_subst_vars" | grep -c '^'` +ac_delim='%!_!# ' +for ac_last_try in false false false false false :; do + . ./conf$$subs.sh || + as_fn_error $? "could not make $CONFIG_STATUS" "$LINENO" 5 + + ac_delim_n=`sed -n "s/.*$ac_delim\$/X/p" conf$$subs.awk | grep -c X` + if test $ac_delim_n = $ac_delim_num; then + break + elif $ac_last_try; then + as_fn_error $? "could not make $CONFIG_STATUS" "$LINENO" 5 + else + ac_delim="$ac_delim!$ac_delim _$ac_delim!! " + fi +done +rm -f conf$$subs.sh + +cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1 +cat >>"\$ac_tmp/subs1.awk" <<\\_ACAWK && +_ACEOF +sed -n ' +h +s/^/S["/; s/!.*/"]=/ +p +g +s/^[^!]*!// +:repl +t repl +s/'"$ac_delim"'$// +t delim +:nl +h +s/\(.\{148\}\)..*/\1/ +t more1 +s/["\\]/\\&/g; s/^/"/; s/$/\\n"\\/ +p +n +b repl +:more1 +s/["\\]/\\&/g; s/^/"/; s/$/"\\/ +p +g +s/.\{148\}// +t nl +:delim +h +s/\(.\{148\}\)..*/\1/ +t more2 +s/["\\]/\\&/g; s/^/"/; s/$/"/ +p +b +:more2 +s/["\\]/\\&/g; s/^/"/; s/$/"\\/ +p +g +s/.\{148\}// +t delim +' >$CONFIG_STATUS || ac_write_fail=1 +rm -f conf$$subs.awk +cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1 +_ACAWK +cat >>"\$ac_tmp/subs1.awk" <<_ACAWK && + for (key in S) S_is_set[key] = 1 + FS = "" + +} +{ + line = $ 0 + nfields = split(line, field, "@") + substed = 0 + len = length(field[1]) + for (i = 2; i < nfields; i++) { + key = field[i] + keylen = length(key) + if (S_is_set[key]) { + value = S[key] + line = substr(line, 1, len) "" value "" substr(line, len + keylen + 3) + len += length(value) + length(field[++i]) + substed = 1 + } else + len += 1 + keylen + } + + print line +} + +_ACAWK +_ACEOF +cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1 +if sed "s/$ac_cr//" < /dev/null > /dev/null 2>&1; then + sed "s/$ac_cr\$//; s/$ac_cr/$ac_cs_awk_cr/g" +else + cat +fi < "$ac_tmp/subs1.awk" > "$ac_tmp/subs.awk" \ + || as_fn_error $? "could not setup config files machinery" "$LINENO" 5 +_ACEOF + +# VPATH may cause trouble with some makes, so we remove sole $(srcdir), +# ${srcdir} and @srcdir@ entries from VPATH if srcdir is ".", strip leading and +# trailing colons and then remove the whole line if VPATH becomes empty +# (actually we leave an empty line to preserve line numbers). +if test "x$srcdir" = x.; then + ac_vpsub='/^[ ]*VPATH[ ]*=[ ]*/{ +h +s/// +s/^/:/ +s/[ ]*$/:/ +s/:\$(srcdir):/:/g +s/:\${srcdir}:/:/g +s/:@srcdir@:/:/g +s/^:*// +s/:*$// +x +s/\(=[ ]*\).*/\1/ +G +s/\n// +s/^[^=]*=[ ]*$// +}' +fi + +cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1 +fi # test -n "$CONFIG_FILES" + +# Set up the scripts for CONFIG_HEADERS section. +# No need to generate them if there are no CONFIG_HEADERS. +# This happens for instance with `./config.status Makefile'. +if test -n "$CONFIG_HEADERS"; then +cat >"$ac_tmp/defines.awk" <<\_ACAWK || +BEGIN { +_ACEOF + +# Transform confdefs.h into an awk script `defines.awk', embedded as +# here-document in config.status, that substitutes the proper values into +# config.h.in to produce config.h. + +# Create a delimiter string that does not exist in confdefs.h, to ease +# handling of long lines. +ac_delim='%!_!# ' +for ac_last_try in false false :; do + ac_tt=`sed -n "/$ac_delim/p" confdefs.h` + if test -z "$ac_tt"; then + break + elif $ac_last_try; then + as_fn_error $? "could not make $CONFIG_HEADERS" "$LINENO" 5 + else + ac_delim="$ac_delim!$ac_delim _$ac_delim!! " + fi +done + +# For the awk script, D is an array of macro values keyed by name, +# likewise P contains macro parameters if any. 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This is necessary, for example, + # in the case of _POSIX_SOURCE, which is predefined and required + # on some systems where configure will not decide to define it. + if (defundef == "undef") { + print "/*", prefix defundef, macro, "*/" + next + } + } +} +{ print } +_ACAWK +_ACEOF +cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1 + as_fn_error $? "could not setup config headers machinery" "$LINENO" 5 +fi # test -n "$CONFIG_HEADERS" + + +eval set X " :F $CONFIG_FILES :H $CONFIG_HEADERS :C $CONFIG_COMMANDS" +shift +for ac_tag +do + case $ac_tag in + :[FHLC]) ac_mode=$ac_tag; continue;; + esac + case $ac_mode$ac_tag in + :[FHL]*:*);; + :L* | :C*:*) as_fn_error $? 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then + AC_PROG_LEX + AC_CHECK_PROGS([YACC], [bison byacc yacc]) + AM_CONDITIONAL([GENERATE_PARSER], [test -n $LEX && test "x$LEX" != "x:" && test -n $YACC]) + AM_COND_IF([GENERATE_PARSER],[], + [AC_MSG_ERROR([Lexer and/or parser generator missing. Install Flex/lex and/or Bison/Yacc or configure without flag --enable-parser-generator.])]) +fi + +# Enable Doxygen +AC_ARG_ENABLE([doxygen], + [AS_HELP_STRING([--enable-doxygen], + [Build Doxygen html-documentation])]) + +AM_CONDITIONAL([HAVE_DOXYGEN],false) + +if test "x$enable_doxygen" = "xyes" ; then + AC_CHECK_PROG(DOXYGEN, doxygen, doxygen) + AM_CONDITIONAL([HAVE_DOXYGEN],[test -n "$DOXYGEN"]) + AM_COND_IF([HAVE_DOXYGEN],[build_doc=yes], + [AC_MSG_ERROR([Doxygen not available, can not build documentation. Install library or configure without --enable-doxygen.])]) + + if test -n "$DOXYGEN"; then + DOXYGEN_V=`doxygen --version` + DOXYGEN_REQ=1.8.8 + AX_COMPARE_VERSION([$DOXYGEN_V],[lt],[$DOXYGEN_REQ], + [echo "Warning: Doxygen should preferrably be of version $DOXYGEN_REQ or higher (found $DOXYGEN_V)"]) + fi +fi + +AM_CONDITIONAL([BUILD_DOC],[test -n "$build_doc"]) + +# Enable testing +AC_ARG_ENABLE([check], + [AS_HELP_STRING([--enable-check], + [Enable the Check unit testing framework])]) + +AM_CONDITIONAL([USE_CHECK],false) +AC_DEFINE([USE_CHECK],[0],[Build with Check unit testing framework]) +AC_SUBST([CHECK_FOR_PY_BINDINGS], []) + +if test "x$enable_check" = "xyes" ; then + AC_CHECK_LIB(rt, setitimer) # necessary on some platforms + AC_CHECK_LIB([check],[suite_create], + [], + [AC_MSG_ERROR[Library Check not available, install libary or configure without flag --enable-check]]) + AC_DEFINE([USE_CHECK], [1]) + AC_SUBST([CHECK_FOR_PY_BINDINGS], ['"check"']) + AM_CONDITIONAL([USE_CHECK], true) +fi + +# Enable gcov +AC_ARG_ENABLE([gcov], + [AS_HELP_STRING([--enable-gcov], + [Compile with Gcov to measure coverage])]) +AM_CONDITIONAL([COND_GCOV],false) + +if test "x$enable_gcov" = "xyes" ; then + AC_CHECK_LIB([gcov], [__gcov_init], [], [AC_MSG_ERROR([Missing gcov library])]) + AM_CONDITIONAL([COND_GCOV],true) +fi + +# Disable test for CLI +AC_ARG_ENABLE([CLI-tests], + AS_HELP_STRING([--disable-CLI-tests], + [Disable testing of command-line interface. These take time and + disabling them can help speed up development when only unit + tests are needed.])) +if test "x$enable_CLI_tests" != "xno" ; then + AM_CONDITIONAL([RUN_CLI_TESTS],true) +else + AM_CONDITIONAL([RUN_CLI_TESTS],false) +fi + +AC_OUTPUT diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/depcomp b/aggrescan3d/aggrescan/data/freesasa-2.0.1/depcomp new file mode 100755 index 0000000000000000000000000000000000000000..4ebd5b3a2f2d689de95251c9424e2763aa159de5 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/depcomp @@ -0,0 +1,791 @@ +#! /bin/sh +# depcomp - compile a program generating dependencies as side-effects + +scriptversion=2013-05-30.07; # UTC + +# Copyright (C) 1999-2013 Free Software Foundation, Inc. + +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation; either version 2, or (at your option) +# any later version. + +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. + +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . + +# As a special exception to the GNU General Public License, if you +# distribute this file as part of a program that contains a +# configuration script generated by Autoconf, you may include it under +# the same distribution terms that you use for the rest of that program. + +# Originally written by Alexandre Oliva . + +case $1 in + '') + echo "$0: No command. Try '$0 --help' for more information." 1>&2 + exit 1; + ;; + -h | --h*) + cat <<\EOF +Usage: depcomp [--help] [--version] PROGRAM [ARGS] + +Run PROGRAMS ARGS to compile a file, generating dependencies +as side-effects. + +Environment variables: + depmode Dependency tracking mode. + source Source file read by 'PROGRAMS ARGS'. + object Object file output by 'PROGRAMS ARGS'. + DEPDIR directory where to store dependencies. + depfile Dependency file to output. + tmpdepfile Temporary file to use when outputting dependencies. + libtool Whether libtool is used (yes/no). + +Report bugs to . +EOF + exit $? + ;; + -v | --v*) + echo "depcomp $scriptversion" + exit $? + ;; +esac + +# Get the directory component of the given path, and save it in the +# global variables '$dir'. Note that this directory component will +# be either empty or ending with a '/' character. This is deliberate. +set_dir_from () +{ + case $1 in + */*) dir=`echo "$1" | sed -e 's|/[^/]*$|/|'`;; + *) dir=;; + esac +} + +# Get the suffix-stripped basename of the given path, and save it the +# global variable '$base'. +set_base_from () +{ + base=`echo "$1" | sed -e 's|^.*/||' -e 's/\.[^.]*$//'` +} + +# If no dependency file was actually created by the compiler invocation, +# we still have to create a dummy depfile, to avoid errors with the +# Makefile "include basename.Plo" scheme. +make_dummy_depfile () +{ + echo "#dummy" > "$depfile" +} + +# Factor out some common post-processing of the generated depfile. +# Requires the auxiliary global variable '$tmpdepfile' to be set. +aix_post_process_depfile () +{ + # If the compiler actually managed to produce a dependency file, + # post-process it. + if test -f "$tmpdepfile"; then + # Each line is of the form 'foo.o: dependency.h'. + # Do two passes, one to just change these to + # $object: dependency.h + # and one to simply output + # dependency.h: + # which is needed to avoid the deleted-header problem. + { sed -e "s,^.*\.[$lower]*:,$object:," < "$tmpdepfile" + sed -e "s,^.*\.[$lower]*:[$tab ]*,," -e 's,$,:,' < "$tmpdepfile" + } > "$depfile" + rm -f "$tmpdepfile" + else + make_dummy_depfile + fi +} + +# A tabulation character. +tab=' ' +# A newline character. +nl=' +' +# Character ranges might be problematic outside the C locale. +# These definitions help. +upper=ABCDEFGHIJKLMNOPQRSTUVWXYZ +lower=abcdefghijklmnopqrstuvwxyz +digits=0123456789 +alpha=${upper}${lower} + +if test -z "$depmode" || test -z "$source" || test -z "$object"; then + echo "depcomp: Variables source, object and depmode must be set" 1>&2 + exit 1 +fi + +# Dependencies for sub/bar.o or sub/bar.obj go into sub/.deps/bar.Po. +depfile=${depfile-`echo "$object" | + sed 's|[^\\/]*$|'${DEPDIR-.deps}'/&|;s|\.\([^.]*\)$|.P\1|;s|Pobj$|Po|'`} +tmpdepfile=${tmpdepfile-`echo "$depfile" | sed 's/\.\([^.]*\)$/.T\1/'`} + +rm -f "$tmpdepfile" + +# Avoid interferences from the environment. +gccflag= dashmflag= + +# Some modes work just like other modes, but use different flags. We +# parameterize here, but still list the modes in the big case below, +# to make depend.m4 easier to write. Note that we *cannot* use a case +# here, because this file can only contain one case statement. +if test "$depmode" = hp; then + # HP compiler uses -M and no extra arg. + gccflag=-M + depmode=gcc +fi + +if test "$depmode" = dashXmstdout; then + # This is just like dashmstdout with a different argument. + dashmflag=-xM + depmode=dashmstdout +fi + +cygpath_u="cygpath -u -f -" +if test "$depmode" = msvcmsys; then + # This is just like msvisualcpp but w/o cygpath translation. + # Just convert the backslash-escaped backslashes to single forward + # slashes to satisfy depend.m4 + cygpath_u='sed s,\\\\,/,g' + depmode=msvisualcpp +fi + +if test "$depmode" = msvc7msys; then + # This is just like msvc7 but w/o cygpath translation. + # Just convert the backslash-escaped backslashes to single forward + # slashes to satisfy depend.m4 + cygpath_u='sed s,\\\\,/,g' + depmode=msvc7 +fi + +if test "$depmode" = xlc; then + # IBM C/C++ Compilers xlc/xlC can output gcc-like dependency information. + gccflag=-qmakedep=gcc,-MF + depmode=gcc +fi + +case "$depmode" in +gcc3) +## gcc 3 implements dependency tracking that does exactly what +## we want. Yay! Note: for some reason libtool 1.4 doesn't like +## it if -MD -MP comes after the -MF stuff. Hmm. +## Unfortunately, FreeBSD c89 acceptance of flags depends upon +## the command line argument order; so add the flags where they +## appear in depend2.am. Note that the slowdown incurred here +## affects only configure: in makefiles, %FASTDEP% shortcuts this. + for arg + do + case $arg in + -c) set fnord "$@" -MT "$object" -MD -MP -MF "$tmpdepfile" "$arg" ;; + *) set fnord "$@" "$arg" ;; + esac + shift # fnord + shift # $arg + done + "$@" + stat=$? + if test $stat -ne 0; then + rm -f "$tmpdepfile" + exit $stat + fi + mv "$tmpdepfile" "$depfile" + ;; + +gcc) +## Note that this doesn't just cater to obsosete pre-3.x GCC compilers. +## but also to in-use compilers like IMB xlc/xlC and the HP C compiler. +## (see the conditional assignment to $gccflag above). +## There are various ways to get dependency output from gcc. Here's +## why we pick this rather obscure method: +## - Don't want to use -MD because we'd like the dependencies to end +## up in a subdir. Having to rename by hand is ugly. +## (We might end up doing this anyway to support other compilers.) +## - The DEPENDENCIES_OUTPUT environment variable makes gcc act like +## -MM, not -M (despite what the docs say). Also, it might not be +## supported by the other compilers which use the 'gcc' depmode. +## - Using -M directly means running the compiler twice (even worse +## than renaming). + if test -z "$gccflag"; then + gccflag=-MD, + fi + "$@" -Wp,"$gccflag$tmpdepfile" + stat=$? + if test $stat -ne 0; then + rm -f "$tmpdepfile" + exit $stat + fi + rm -f "$depfile" + echo "$object : \\" > "$depfile" + # The second -e expression handles DOS-style file names with drive + # letters. + sed -e 's/^[^:]*: / /' \ + -e 's/^['$alpha']:\/[^:]*: / /' < "$tmpdepfile" >> "$depfile" +## This next piece of magic avoids the "deleted header file" problem. +## The problem is that when a header file which appears in a .P file +## is deleted, the dependency causes make to die (because there is +## typically no way to rebuild the header). We avoid this by adding +## dummy dependencies for each header file. Too bad gcc doesn't do +## this for us directly. +## Some versions of gcc put a space before the ':'. On the theory +## that the space means something, we add a space to the output as +## well. hp depmode also adds that space, but also prefixes the VPATH +## to the object. Take care to not repeat it in the output. +## Some versions of the HPUX 10.20 sed can't process this invocation +## correctly. Breaking it into two sed invocations is a workaround. + tr ' ' "$nl" < "$tmpdepfile" \ + | sed -e 's/^\\$//' -e '/^$/d' -e "s|.*$object$||" -e '/:$/d' \ + | sed -e 's/$/ :/' >> "$depfile" + rm -f "$tmpdepfile" + ;; + +hp) + # This case exists only to let depend.m4 do its work. It works by + # looking at the text of this script. This case will never be run, + # since it is checked for above. + exit 1 + ;; + +sgi) + if test "$libtool" = yes; then + "$@" "-Wp,-MDupdate,$tmpdepfile" + else + "$@" -MDupdate "$tmpdepfile" + fi + stat=$? + if test $stat -ne 0; then + rm -f "$tmpdepfile" + exit $stat + fi + rm -f "$depfile" + + if test -f "$tmpdepfile"; then # yes, the sourcefile depend on other files + echo "$object : \\" > "$depfile" + # Clip off the initial element (the dependent). Don't try to be + # clever and replace this with sed code, as IRIX sed won't handle + # lines with more than a fixed number of characters (4096 in + # IRIX 6.2 sed, 8192 in IRIX 6.5). We also remove comment lines; + # the IRIX cc adds comments like '#:fec' to the end of the + # dependency line. + tr ' ' "$nl" < "$tmpdepfile" \ + | sed -e 's/^.*\.o://' -e 's/#.*$//' -e '/^$/ d' \ + | tr "$nl" ' ' >> "$depfile" + echo >> "$depfile" + # The second pass generates a dummy entry for each header file. + tr ' ' "$nl" < "$tmpdepfile" \ + | sed -e 's/^.*\.o://' -e 's/#.*$//' -e '/^$/ d' -e 's/$/:/' \ + >> "$depfile" + else + make_dummy_depfile + fi + rm -f "$tmpdepfile" + ;; + +xlc) + # This case exists only to let depend.m4 do its work. It works by + # looking at the text of this script. This case will never be run, + # since it is checked for above. + exit 1 + ;; + +aix) + # The C for AIX Compiler uses -M and outputs the dependencies + # in a .u file. In older versions, this file always lives in the + # current directory. Also, the AIX compiler puts '$object:' at the + # start of each line; $object doesn't have directory information. + # Version 6 uses the directory in both cases. + set_dir_from "$object" + set_base_from "$object" + if test "$libtool" = yes; then + tmpdepfile1=$dir$base.u + tmpdepfile2=$base.u + tmpdepfile3=$dir.libs/$base.u + "$@" -Wc,-M + else + tmpdepfile1=$dir$base.u + tmpdepfile2=$dir$base.u + tmpdepfile3=$dir$base.u + "$@" -M + fi + stat=$? + if test $stat -ne 0; then + rm -f "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" + exit $stat + fi + + for tmpdepfile in "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" + do + test -f "$tmpdepfile" && break + done + aix_post_process_depfile + ;; + +tcc) + # tcc (Tiny C Compiler) understand '-MD -MF file' since version 0.9.26 + # FIXME: That version still under development at the moment of writing. + # Make that this statement remains true also for stable, released + # versions. + # It will wrap lines (doesn't matter whether long or short) with a + # trailing '\', as in: + # + # foo.o : \ + # foo.c \ + # foo.h \ + # + # It will put a trailing '\' even on the last line, and will use leading + # spaces rather than leading tabs (at least since its commit 0394caf7 + # "Emit spaces for -MD"). + "$@" -MD -MF "$tmpdepfile" + stat=$? + if test $stat -ne 0; then + rm -f "$tmpdepfile" + exit $stat + fi + rm -f "$depfile" + # Each non-empty line is of the form 'foo.o : \' or ' dep.h \'. + # We have to change lines of the first kind to '$object: \'. + sed -e "s|.*:|$object :|" < "$tmpdepfile" > "$depfile" + # And for each line of the second kind, we have to emit a 'dep.h:' + # dummy dependency, to avoid the deleted-header problem. + sed -n -e 's|^ *\(.*\) *\\$|\1:|p' < "$tmpdepfile" >> "$depfile" + rm -f "$tmpdepfile" + ;; + +## The order of this option in the case statement is important, since the +## shell code in configure will try each of these formats in the order +## listed in this file. A plain '-MD' option would be understood by many +## compilers, so we must ensure this comes after the gcc and icc options. +pgcc) + # Portland's C compiler understands '-MD'. + # Will always output deps to 'file.d' where file is the root name of the + # source file under compilation, even if file resides in a subdirectory. + # The object file name does not affect the name of the '.d' file. + # pgcc 10.2 will output + # foo.o: sub/foo.c sub/foo.h + # and will wrap long lines using '\' : + # foo.o: sub/foo.c ... \ + # sub/foo.h ... \ + # ... + set_dir_from "$object" + # Use the source, not the object, to determine the base name, since + # that's sadly what pgcc will do too. + set_base_from "$source" + tmpdepfile=$base.d + + # For projects that build the same source file twice into different object + # files, the pgcc approach of using the *source* file root name can cause + # problems in parallel builds. Use a locking strategy to avoid stomping on + # the same $tmpdepfile. + lockdir=$base.d-lock + trap " + echo '$0: caught signal, cleaning up...' >&2 + rmdir '$lockdir' + exit 1 + " 1 2 13 15 + numtries=100 + i=$numtries + while test $i -gt 0; do + # mkdir is a portable test-and-set. + if mkdir "$lockdir" 2>/dev/null; then + # This process acquired the lock. + "$@" -MD + stat=$? + # Release the lock. + rmdir "$lockdir" + break + else + # If the lock is being held by a different process, wait + # until the winning process is done or we timeout. + while test -d "$lockdir" && test $i -gt 0; do + sleep 1 + i=`expr $i - 1` + done + fi + i=`expr $i - 1` + done + trap - 1 2 13 15 + if test $i -le 0; then + echo "$0: failed to acquire lock after $numtries attempts" >&2 + echo "$0: check lockdir '$lockdir'" >&2 + exit 1 + fi + + if test $stat -ne 0; then + rm -f "$tmpdepfile" + exit $stat + fi + rm -f "$depfile" + # Each line is of the form `foo.o: dependent.h', + # or `foo.o: dep1.h dep2.h \', or ` dep3.h dep4.h \'. + # Do two passes, one to just change these to + # `$object: dependent.h' and one to simply `dependent.h:'. + sed "s,^[^:]*:,$object :," < "$tmpdepfile" > "$depfile" + # Some versions of the HPUX 10.20 sed can't process this invocation + # correctly. Breaking it into two sed invocations is a workaround. + sed 's,^[^:]*: \(.*\)$,\1,;s/^\\$//;/^$/d;/:$/d' < "$tmpdepfile" \ + | sed -e 's/$/ :/' >> "$depfile" + rm -f "$tmpdepfile" + ;; + +hp2) + # The "hp" stanza above does not work with aCC (C++) and HP's ia64 + # compilers, which have integrated preprocessors. The correct option + # to use with these is +Maked; it writes dependencies to a file named + # 'foo.d', which lands next to the object file, wherever that + # happens to be. + # Much of this is similar to the tru64 case; see comments there. + set_dir_from "$object" + set_base_from "$object" + if test "$libtool" = yes; then + tmpdepfile1=$dir$base.d + tmpdepfile2=$dir.libs/$base.d + "$@" -Wc,+Maked + else + tmpdepfile1=$dir$base.d + tmpdepfile2=$dir$base.d + "$@" +Maked + fi + stat=$? + if test $stat -ne 0; then + rm -f "$tmpdepfile1" "$tmpdepfile2" + exit $stat + fi + + for tmpdepfile in "$tmpdepfile1" "$tmpdepfile2" + do + test -f "$tmpdepfile" && break + done + if test -f "$tmpdepfile"; then + sed -e "s,^.*\.[$lower]*:,$object:," "$tmpdepfile" > "$depfile" + # Add 'dependent.h:' lines. + sed -ne '2,${ + s/^ *// + s/ \\*$// + s/$/:/ + p + }' "$tmpdepfile" >> "$depfile" + else + make_dummy_depfile + fi + rm -f "$tmpdepfile" "$tmpdepfile2" + ;; + +tru64) + # The Tru64 compiler uses -MD to generate dependencies as a side + # effect. 'cc -MD -o foo.o ...' puts the dependencies into 'foo.o.d'. + # At least on Alpha/Redhat 6.1, Compaq CCC V6.2-504 seems to put + # dependencies in 'foo.d' instead, so we check for that too. + # Subdirectories are respected. + set_dir_from "$object" + set_base_from "$object" + + if test "$libtool" = yes; then + # Libtool generates 2 separate objects for the 2 libraries. These + # two compilations output dependencies in $dir.libs/$base.o.d and + # in $dir$base.o.d. We have to check for both files, because + # one of the two compilations can be disabled. We should prefer + # $dir$base.o.d over $dir.libs/$base.o.d because the latter is + # automatically cleaned when .libs/ is deleted, while ignoring + # the former would cause a distcleancheck panic. + tmpdepfile1=$dir$base.o.d # libtool 1.5 + tmpdepfile2=$dir.libs/$base.o.d # Likewise. + tmpdepfile3=$dir.libs/$base.d # Compaq CCC V6.2-504 + "$@" -Wc,-MD + else + tmpdepfile1=$dir$base.d + tmpdepfile2=$dir$base.d + tmpdepfile3=$dir$base.d + "$@" -MD + fi + + stat=$? + if test $stat -ne 0; then + rm -f "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" + exit $stat + fi + + for tmpdepfile in "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" + do + test -f "$tmpdepfile" && break + done + # Same post-processing that is required for AIX mode. + aix_post_process_depfile + ;; + +msvc7) + if test "$libtool" = yes; then + showIncludes=-Wc,-showIncludes + else + showIncludes=-showIncludes + fi + "$@" $showIncludes > "$tmpdepfile" + stat=$? + grep -v '^Note: including file: ' "$tmpdepfile" + if test $stat -ne 0; then + rm -f "$tmpdepfile" + exit $stat + fi + rm -f "$depfile" + echo "$object : \\" > "$depfile" + # The first sed program below extracts the file names and escapes + # backslashes for cygpath. The second sed program outputs the file + # name when reading, but also accumulates all include files in the + # hold buffer in order to output them again at the end. This only + # works with sed implementations that can handle large buffers. + sed < "$tmpdepfile" -n ' +/^Note: including file: *\(.*\)/ { + s//\1/ + s/\\/\\\\/g + p +}' | $cygpath_u | sort -u | sed -n ' +s/ /\\ /g +s/\(.*\)/'"$tab"'\1 \\/p +s/.\(.*\) \\/\1:/ +H +$ { + s/.*/'"$tab"'/ + G + p +}' >> "$depfile" + echo >> "$depfile" # make sure the fragment doesn't end with a backslash + rm -f "$tmpdepfile" + ;; + +msvc7msys) + # This case exists only to let depend.m4 do its work. It works by + # looking at the text of this script. This case will never be run, + # since it is checked for above. + exit 1 + ;; + +#nosideeffect) + # This comment above is used by automake to tell side-effect + # dependency tracking mechanisms from slower ones. + +dashmstdout) + # Important note: in order to support this mode, a compiler *must* + # always write the preprocessed file to stdout, regardless of -o. + "$@" || exit $? + + # Remove the call to Libtool. + if test "$libtool" = yes; then + while test "X$1" != 'X--mode=compile'; do + shift + done + shift + fi + + # Remove '-o $object'. + IFS=" " + for arg + do + case $arg in + -o) + shift + ;; + $object) + shift + ;; + *) + set fnord "$@" "$arg" + shift # fnord + shift # $arg + ;; + esac + done + + test -z "$dashmflag" && dashmflag=-M + # Require at least two characters before searching for ':' + # in the target name. This is to cope with DOS-style filenames: + # a dependency such as 'c:/foo/bar' could be seen as target 'c' otherwise. + "$@" $dashmflag | + sed "s|^[$tab ]*[^:$tab ][^:][^:]*:[$tab ]*|$object: |" > "$tmpdepfile" + rm -f "$depfile" + cat < "$tmpdepfile" > "$depfile" + # Some versions of the HPUX 10.20 sed can't process this sed invocation + # correctly. Breaking it into two sed invocations is a workaround. + tr ' ' "$nl" < "$tmpdepfile" \ + | sed -e 's/^\\$//' -e '/^$/d' -e '/:$/d' \ + | sed -e 's/$/ :/' >> "$depfile" + rm -f "$tmpdepfile" + ;; + +dashXmstdout) + # This case only exists to satisfy depend.m4. It is never actually + # run, as this mode is specially recognized in the preamble. + exit 1 + ;; + +makedepend) + "$@" || exit $? + # Remove any Libtool call + if test "$libtool" = yes; then + while test "X$1" != 'X--mode=compile'; do + shift + done + shift + fi + # X makedepend + shift + cleared=no eat=no + for arg + do + case $cleared in + no) + set ""; shift + cleared=yes ;; + esac + if test $eat = yes; then + eat=no + continue + fi + case "$arg" in + -D*|-I*) + set fnord "$@" "$arg"; shift ;; + # Strip any option that makedepend may not understand. Remove + # the object too, otherwise makedepend will parse it as a source file. + -arch) + eat=yes ;; + -*|$object) + ;; + *) + set fnord "$@" "$arg"; shift ;; + esac + done + obj_suffix=`echo "$object" | sed 's/^.*\././'` + touch "$tmpdepfile" + ${MAKEDEPEND-makedepend} -o"$obj_suffix" -f"$tmpdepfile" "$@" + rm -f "$depfile" + # makedepend may prepend the VPATH from the source file name to the object. + # No need to regex-escape $object, excess matching of '.' is harmless. + sed "s|^.*\($object *:\)|\1|" "$tmpdepfile" > "$depfile" + # Some versions of the HPUX 10.20 sed can't process the last invocation + # correctly. Breaking it into two sed invocations is a workaround. + sed '1,2d' "$tmpdepfile" \ + | tr ' ' "$nl" \ + | sed -e 's/^\\$//' -e '/^$/d' -e '/:$/d' \ + | sed -e 's/$/ :/' >> "$depfile" + rm -f "$tmpdepfile" "$tmpdepfile".bak + ;; + +cpp) + # Important note: in order to support this mode, a compiler *must* + # always write the preprocessed file to stdout. + "$@" || exit $? + + # Remove the call to Libtool. + if test "$libtool" = yes; then + while test "X$1" != 'X--mode=compile'; do + shift + done + shift + fi + + # Remove '-o $object'. + IFS=" " + for arg + do + case $arg in + -o) + shift + ;; + $object) + shift + ;; + *) + set fnord "$@" "$arg" + shift # fnord + shift # $arg + ;; + esac + done + + "$@" -E \ + | sed -n -e '/^# [0-9][0-9]* "\([^"]*\)".*/ s:: \1 \\:p' \ + -e '/^#line [0-9][0-9]* "\([^"]*\)".*/ s:: \1 \\:p' \ + | sed '$ s: \\$::' > "$tmpdepfile" + rm -f "$depfile" + echo "$object : \\" > "$depfile" + cat < "$tmpdepfile" >> "$depfile" + sed < "$tmpdepfile" '/^$/d;s/^ //;s/ \\$//;s/$/ :/' >> "$depfile" + rm -f "$tmpdepfile" + ;; + +msvisualcpp) + # Important note: in order to support this mode, a compiler *must* + # always write the preprocessed file to stdout. + "$@" || exit $? + + # Remove the call to Libtool. + if test "$libtool" = yes; then + while test "X$1" != 'X--mode=compile'; do + shift + done + shift + fi + + IFS=" " + for arg + do + case "$arg" in + -o) + shift + ;; + $object) + shift + ;; + "-Gm"|"/Gm"|"-Gi"|"/Gi"|"-ZI"|"/ZI") + set fnord "$@" + shift + shift + ;; + *) + set fnord "$@" "$arg" + shift + shift + ;; + esac + done + "$@" -E 2>/dev/null | + sed -n '/^#line [0-9][0-9]* "\([^"]*\)"/ s::\1:p' | $cygpath_u | sort -u > "$tmpdepfile" + rm -f "$depfile" + echo "$object : \\" > "$depfile" + sed < "$tmpdepfile" -n -e 's% %\\ %g' -e '/^\(.*\)$/ s::'"$tab"'\1 \\:p' >> "$depfile" + echo "$tab" >> "$depfile" + sed < "$tmpdepfile" -n -e 's% %\\ %g' -e '/^\(.*\)$/ s::\1\::p' >> "$depfile" + rm -f "$tmpdepfile" + ;; + +msvcmsys) + # This case exists only to let depend.m4 do its work. It works by + # looking at the text of this script. This case will never be run, + # since it is checked for above. + exit 1 + ;; + +none) + exec "$@" + ;; + +*) + echo "Unknown depmode $depmode" 1>&2 + exit 1 + ;; +esac + +exit 0 + +# Local Variables: +# mode: shell-script +# sh-indentation: 2 +# eval: (add-hook 'write-file-hooks 'time-stamp) +# time-stamp-start: "scriptversion=" +# time-stamp-format: "%:y-%02m-%02d.%02H" +# time-stamp-time-zone: "UTC" +# time-stamp-end: "; # UTC" +# End: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/Doxyfile b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/Doxyfile new file mode 100644 index 0000000000000000000000000000000000000000..7f83605e30ce9253b94f7987a74049b691276472 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/Doxyfile @@ -0,0 +1,1741 @@ +# Doxyfile 1.7.6.1 + +# This file describes the settings to be used by the documentation system +# doxygen (www.doxygen.org) for a project. +# +# All text after a hash (#) is considered a comment and will be ignored. +# The format is: +# TAG = value [value, ...] +# For lists items can also be appended using: +# TAG += value [value, ...] +# Values that contain spaces should be placed between quotes (" "). + +#--------------------------------------------------------------------------- +# Project related configuration options +#--------------------------------------------------------------------------- + +# This tag specifies the encoding used for all characters in the config file +# that follow. The default is UTF-8 which is also the encoding used for all +# text before the first occurrence of this tag. Doxygen uses libiconv (or the +# iconv built into libc) for the transcoding. See +# http://www.gnu.org/software/libiconv for the list of possible encodings. + +DOXYFILE_ENCODING = UTF-8 + +# The PROJECT_NAME tag is a single word (or sequence of words) that should +# identify the project. Note that if you do not use Doxywizard you need +# to put quotes around the project name if it contains spaces. + +PROJECT_NAME = FreeSASA + +# The PROJECT_NUMBER tag can be used to enter a project or revision number. +# This could be handy for archiving the generated documentation or +# if some version control system is used. + +PROJECT_NUMBER = 2.0.1 + +# Using the PROJECT_BRIEF tag one can provide an optional one line description +# for a project that appears at the top of each page and should give viewer +# a quick idea about the purpose of the project. Keep the description short. + +PROJECT_BRIEF = "Open source SASA calculations" + +# With the PROJECT_LOGO tag one can specify an logo or icon that is +# included in the documentation. The maximum height of the logo should not +# exceed 55 pixels and the maximum width should not exceed 200 pixels. +# Doxygen will copy the logo to the output directory. + +PROJECT_LOGO = + +# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) +# base path where the generated documentation will be put. +# If a relative path is entered, it will be relative to the location +# where doxygen was started. If left blank the current directory will be used. + +OUTPUT_DIRECTORY = html/doxygen + +# If the CREATE_SUBDIRS tag is set to YES, then doxygen will create +# 4096 sub-directories (in 2 levels) under the output directory of each output +# format and will distribute the generated files over these directories. +# Enabling this option can be useful when feeding doxygen a huge amount of +# source files, where putting all generated files in the same directory would +# otherwise cause performance problems for the file system. + +CREATE_SUBDIRS = NO + +# The OUTPUT_LANGUAGE tag is used to specify the language in which all +# documentation generated by doxygen is written. Doxygen will use this +# information to generate all constant output in the proper language. +# The default language is English, other supported languages are: +# Afrikaans, Arabic, Brazilian, Catalan, Chinese, Chinese-Traditional, +# Croatian, Czech, Danish, Dutch, Esperanto, Farsi, Finnish, French, German, +# Greek, Hungarian, Italian, Japanese, Japanese-en (Japanese with English +# messages), Korean, Korean-en, Lithuanian, Norwegian, Macedonian, Persian, +# Polish, Portuguese, Romanian, Russian, Serbian, Serbian-Cyrillic, Slovak, +# Slovene, Spanish, Swedish, Ukrainian, and Vietnamese. + +OUTPUT_LANGUAGE = English + +# If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will +# include brief member descriptions after the members that are listed in +# the file and class documentation (similar to JavaDoc). +# Set to NO to disable this. + +BRIEF_MEMBER_DESC = YES + +# If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend +# the brief description of a member or function before the detailed description. +# Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the +# brief descriptions will be completely suppressed. + +REPEAT_BRIEF = YES + +# This tag implements a quasi-intelligent brief description abbreviator +# that is used to form the text in various listings. Each string +# in this list, if found as the leading text of the brief description, will be +# stripped from the text and the result after processing the whole list, is +# used as the annotated text. Otherwise, the brief description is used as-is. +# If left blank, the following values are used ("$name" is automatically +# replaced with the name of the entity): "The $name class" "The $name widget" +# "The $name file" "is" "provides" "specifies" "contains" +# "represents" "a" "an" "the" + +ABBREVIATE_BRIEF = + +# If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then +# Doxygen will generate a detailed section even if there is only a brief +# description. + +ALWAYS_DETAILED_SEC = NO + +# If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all +# inherited members of a class in the documentation of that class as if those +# members were ordinary class members. Constructors, destructors and assignment +# operators of the base classes will not be shown. + +INLINE_INHERITED_MEMB = NO + +# If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full +# path before files name in the file list and in the header files. If set +# to NO the shortest path that makes the file name unique will be used. + +FULL_PATH_NAMES = NO + +# If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag +# can be used to strip a user-defined part of the path. Stripping is +# only done if one of the specified strings matches the left-hand part of +# the path. The tag can be used to show relative paths in the file list. +# If left blank the directory from which doxygen is run is used as the +# path to strip. + +STRIP_FROM_PATH = + +# The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of +# the path mentioned in the documentation of a class, which tells +# the reader which header file to include in order to use a class. +# If left blank only the name of the header file containing the class +# definition is used. Otherwise one should specify the include paths that +# are normally passed to the compiler using the -I flag. + +STRIP_FROM_INC_PATH = + +# If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter +# (but less readable) file names. This can be useful if your file system +# doesn't support long names like on DOS, Mac, or CD-ROM. + +SHORT_NAMES = NO + +# If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen +# will interpret the first line (until the first dot) of a JavaDoc-style +# comment as the brief description. If set to NO, the JavaDoc +# comments will behave just like regular Qt-style comments +# (thus requiring an explicit @brief command for a brief description.) + +JAVADOC_AUTOBRIEF = YES + +# If the QT_AUTOBRIEF tag is set to YES then Doxygen will +# interpret the first line (until the first dot) of a Qt-style +# comment as the brief description. If set to NO, the comments +# will behave just like regular Qt-style comments (thus requiring +# an explicit \brief command for a brief description.) + +QT_AUTOBRIEF = NO + +# The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen +# treat a multi-line C++ special comment block (i.e. a block of //! or /// +# comments) as a brief description. This used to be the default behaviour. +# The new default is to treat a multi-line C++ comment block as a detailed +# description. Set this tag to YES if you prefer the old behaviour instead. + +MULTILINE_CPP_IS_BRIEF = NO + +# If the INHERIT_DOCS tag is set to YES (the default) then an undocumented +# member inherits the documentation from any documented member that it +# re-implements. + +INHERIT_DOCS = YES + +# If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce +# a new page for each member. If set to NO, the documentation of a member will +# be part of the file/class/namespace that contains it. + +SEPARATE_MEMBER_PAGES = NO + +# The TAB_SIZE tag can be used to set the number of spaces in a tab. +# Doxygen uses this value to replace tabs by spaces in code fragments. + +TAB_SIZE = 4 + +# This tag can be used to specify a number of aliases that acts +# as commands in the documentation. An alias has the form "name=value". +# For example adding "sideeffect=\par Side Effects:\n" will allow you to +# put the command \sideeffect (or @sideeffect) in the documentation, which +# will result in a user-defined paragraph with heading "Side Effects:". +# You can put \n's in the value part of an alias to insert newlines. + +ALIASES = + +# This tag can be used to specify a number of word-keyword mappings (TCL only). +# A mapping has the form "name=value". For example adding +# "class=itcl::class" will allow you to use the command class in the +# itcl::class meaning. + +TCL_SUBST = + +# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C +# sources only. Doxygen will then generate output that is more tailored for C. +# For instance, some of the names that are used will be different. The list +# of all members will be omitted, etc. + +OPTIMIZE_OUTPUT_FOR_C = YES + +# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java +# sources only. Doxygen will then generate output that is more tailored for +# Java. For instance, namespaces will be presented as packages, qualified +# scopes will look different, etc. + +OPTIMIZE_OUTPUT_JAVA = NO + +# Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran +# sources only. Doxygen will then generate output that is more tailored for +# Fortran. + +OPTIMIZE_FOR_FORTRAN = NO + +# Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL +# sources. Doxygen will then generate output that is tailored for +# VHDL. + +OPTIMIZE_OUTPUT_VHDL = NO + +# Doxygen selects the parser to use depending on the extension of the files it +# parses. With this tag you can assign which parser to use for a given extension. +# Doxygen has a built-in mapping, but you can override or extend it using this +# tag. The format is ext=language, where ext is a file extension, and language +# is one of the parsers supported by doxygen: IDL, Java, Javascript, CSharp, C, +# C++, D, PHP, Objective-C, Python, Fortran, VHDL, C, C++. For instance to make +# doxygen treat .inc files as Fortran files (default is PHP), and .f files as C +# (default is Fortran), use: inc=Fortran f=C. Note that for custom extensions +# you also need to set FILE_PATTERNS otherwise the files are not read by doxygen. + +EXTENSION_MAPPING = pyx=Python + +# If you use STL classes (i.e. std::string, std::vector, etc.) but do not want +# to include (a tag file for) the STL sources as input, then you should +# set this tag to YES in order to let doxygen match functions declarations and +# definitions whose arguments contain STL classes (e.g. func(std::string); v.s. +# func(std::string) {}). This also makes the inheritance and collaboration +# diagrams that involve STL classes more complete and accurate. + +BUILTIN_STL_SUPPORT = NO + +# If you use Microsoft's C++/CLI language, you should set this option to YES to +# enable parsing support. + +CPP_CLI_SUPPORT = NO + +# Set the SIP_SUPPORT tag to YES if your project consists of sip sources only. +# Doxygen will parse them like normal C++ but will assume all classes use public +# instead of private inheritance when no explicit protection keyword is present. + +SIP_SUPPORT = NO + +# For Microsoft's IDL there are propget and propput attributes to indicate getter +# and setter methods for a property. Setting this option to YES (the default) +# will make doxygen replace the get and set methods by a property in the +# documentation. This will only work if the methods are indeed getting or +# setting a simple type. If this is not the case, or you want to show the +# methods anyway, you should set this option to NO. + +IDL_PROPERTY_SUPPORT = NO + +# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC +# tag is set to YES, then doxygen will reuse the documentation of the first +# member in the group (if any) for the other members of the group. By default +# all members of a group must be documented explicitly. + +DISTRIBUTE_GROUP_DOC = NO + +# Set the SUBGROUPING tag to YES (the default) to allow class member groups of +# the same type (for instance a group of public functions) to be put as a +# subgroup of that type (e.g. under the Public Functions section). Set it to +# NO to prevent subgrouping. Alternatively, this can be done per class using +# the \nosubgrouping command. + +SUBGROUPING = YES + +# When the INLINE_GROUPED_CLASSES tag is set to YES, classes, structs and +# unions are shown inside the group in which they are included (e.g. using +# @ingroup) instead of on a separate page (for HTML and Man pages) or +# section (for LaTeX and RTF). + +INLINE_GROUPED_CLASSES = NO + +# When the INLINE_SIMPLE_STRUCTS tag is set to YES, structs, classes, and +# unions with only public data fields will be shown inline in the documentation +# of the scope in which they are defined (i.e. file, namespace, or group +# documentation), provided this scope is documented. If set to NO (the default), +# structs, classes, and unions are shown on a separate page (for HTML and Man +# pages) or section (for LaTeX and RTF). + +INLINE_SIMPLE_STRUCTS = NO + +# When TYPEDEF_HIDES_STRUCT is enabled, a typedef of a struct, union, or enum +# is documented as struct, union, or enum with the name of the typedef. So +# typedef struct TypeS {} TypeT, will appear in the documentation as a struct +# with name TypeT. When disabled the typedef will appear as a member of a file, +# namespace, or class. And the struct will be named TypeS. This can typically +# be useful for C code in case the coding convention dictates that all compound +# types are typedef'ed and only the typedef is referenced, never the tag name. + +TYPEDEF_HIDES_STRUCT = YES + + +# Similar to the SYMBOL_CACHE_SIZE the size of the symbol lookup cache can be +# set using LOOKUP_CACHE_SIZE. This cache is used to resolve symbols given +# their name and scope. Since this can be an expensive process and often the +# same symbol appear multiple times in the code, doxygen keeps a cache of +# pre-resolved symbols. If the cache is too small doxygen will become slower. +# If the cache is too large, memory is wasted. The cache size is given by this +# formula: 2^(16+LOOKUP_CACHE_SIZE). The valid range is 0..9, the default is 0, +# corresponding to a cache size of 2^16 = 65536 symbols. + +LOOKUP_CACHE_SIZE = 0 + +#--------------------------------------------------------------------------- +# Build related configuration options +#--------------------------------------------------------------------------- + +# If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in +# documentation are documented, even if no documentation was available. +# Private class members and static file members will be hidden unless +# the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES + +EXTRACT_ALL = NO + +# If the EXTRACT_PRIVATE tag is set to YES all private members of a class +# will be included in the documentation. + +EXTRACT_PRIVATE = NO + +# If the EXTRACT_STATIC tag is set to YES all static members of a file +# will be included in the documentation. + +EXTRACT_STATIC = NO + +# If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) +# defined locally in source files will be included in the documentation. +# If set to NO only classes defined in header files are included. + +EXTRACT_LOCAL_CLASSES = YES + +# This flag is only useful for Objective-C code. When set to YES local +# methods, which are defined in the implementation section but not in +# the interface are included in the documentation. +# If set to NO (the default) only methods in the interface are included. + +EXTRACT_LOCAL_METHODS = NO + +# If this flag is set to YES, the members of anonymous namespaces will be +# extracted and appear in the documentation as a namespace called +# 'anonymous_namespace{file}', where file will be replaced with the base +# name of the file that contains the anonymous namespace. By default +# anonymous namespaces are hidden. + +EXTRACT_ANON_NSPACES = NO + +# If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all +# undocumented members of documented classes, files or namespaces. +# If set to NO (the default) these members will be included in the +# various overviews, but no documentation section is generated. +# This option has no effect if EXTRACT_ALL is enabled. + +HIDE_UNDOC_MEMBERS = NO + +# If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all +# undocumented classes that are normally visible in the class hierarchy. +# If set to NO (the default) these classes will be included in the various +# overviews. This option has no effect if EXTRACT_ALL is enabled. + +HIDE_UNDOC_CLASSES = NO + +# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all +# friend (class|struct|union) declarations. +# If set to NO (the default) these declarations will be included in the +# documentation. + +HIDE_FRIEND_COMPOUNDS = NO + +# If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any +# documentation blocks found inside the body of a function. +# If set to NO (the default) these blocks will be appended to the +# function's detailed documentation block. + +HIDE_IN_BODY_DOCS = NO + +# The INTERNAL_DOCS tag determines if documentation +# that is typed after a \internal command is included. If the tag is set +# to NO (the default) then the documentation will be excluded. +# Set it to YES to include the internal documentation. + +INTERNAL_DOCS = NO + +# If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate +# file names in lower-case letters. If set to YES upper-case letters are also +# allowed. This is useful if you have classes or files whose names only differ +# in case and if your file system supports case sensitive file names. Windows +# and Mac users are advised to set this option to NO. + +CASE_SENSE_NAMES = YES + +# If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen +# will show members with their full class and namespace scopes in the +# documentation. If set to YES the scope will be hidden. + +HIDE_SCOPE_NAMES = NO + +# If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen +# will put a list of the files that are included by a file in the documentation +# of that file. + +SHOW_INCLUDE_FILES = YES + +# If the FORCE_LOCAL_INCLUDES tag is set to YES then Doxygen +# will list include files with double quotes in the documentation +# rather than with sharp brackets. + +FORCE_LOCAL_INCLUDES = NO + +# If the INLINE_INFO tag is set to YES (the default) then a tag [inline] +# is inserted in the documentation for inline members. + +INLINE_INFO = YES + +# If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen +# will sort the (detailed) documentation of file and class members +# alphabetically by member name. If set to NO the members will appear in +# declaration order. + +SORT_MEMBER_DOCS = NO + +# If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the +# brief documentation of file, namespace and class members alphabetically +# by member name. If set to NO (the default) the members will appear in +# declaration order. + +SORT_BRIEF_DOCS = NO + +# If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen +# will sort the (brief and detailed) documentation of class members so that +# constructors and destructors are listed first. If set to NO (the default) +# the constructors will appear in the respective orders defined by +# SORT_MEMBER_DOCS and SORT_BRIEF_DOCS. +# This tag will be ignored for brief docs if SORT_BRIEF_DOCS is set to NO +# and ignored for detailed docs if SORT_MEMBER_DOCS is set to NO. + +SORT_MEMBERS_CTORS_1ST = NO + +# If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the +# hierarchy of group names into alphabetical order. If set to NO (the default) +# the group names will appear in their defined order. + +SORT_GROUP_NAMES = NO + +# If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be +# sorted by fully-qualified names, including namespaces. If set to +# NO (the default), the class list will be sorted only by class name, +# not including the namespace part. +# Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. +# Note: This option applies only to the class list, not to the +# alphabetical list. + +SORT_BY_SCOPE_NAME = NO + +# If the STRICT_PROTO_MATCHING option is enabled and doxygen fails to +# do proper type resolution of all parameters of a function it will reject a +# match between the prototype and the implementation of a member function even +# if there is only one candidate or it is obvious which candidate to choose +# by doing a simple string match. By disabling STRICT_PROTO_MATCHING doxygen +# will still accept a match between prototype and implementation in such cases. + +STRICT_PROTO_MATCHING = NO + +# The GENERATE_TODOLIST tag can be used to enable (YES) or +# disable (NO) the todo list. This list is created by putting \todo +# commands in the documentation. + +GENERATE_TODOLIST = YES + +# The GENERATE_TESTLIST tag can be used to enable (YES) or +# disable (NO) the test list. This list is created by putting \test +# commands in the documentation. + +GENERATE_TESTLIST = YES + +# The GENERATE_BUGLIST tag can be used to enable (YES) or +# disable (NO) the bug list. This list is created by putting \bug +# commands in the documentation. + +GENERATE_BUGLIST = YES + +# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or +# disable (NO) the deprecated list. This list is created by putting +# \deprecated commands in the documentation. + +GENERATE_DEPRECATEDLIST= YES + +# The ENABLED_SECTIONS tag can be used to enable conditional +# documentation sections, marked by \if sectionname ... \endif. + +ENABLED_SECTIONS = + +# The MAX_INITIALIZER_LINES tag determines the maximum number of lines +# the initial value of a variable or macro consists of for it to appear in +# the documentation. If the initializer consists of more lines than specified +# here it will be hidden. Use a value of 0 to hide initializers completely. +# The appearance of the initializer of individual variables and macros in the +# documentation can be controlled using \showinitializer or \hideinitializer +# command in the documentation regardless of this setting. + +MAX_INITIALIZER_LINES = 30 + +# Set the SHOW_USED_FILES tag to NO to disable the list of files generated +# at the bottom of the documentation of classes and structs. If set to YES the +# list will mention the files that were used to generate the documentation. + +SHOW_USED_FILES = YES + +# Set the SHOW_FILES tag to NO to disable the generation of the Files page. +# This will remove the Files entry from the Quick Index and from the +# Folder Tree View (if specified). The default is YES. + +SHOW_FILES = YES + +# Set the SHOW_NAMESPACES tag to NO to disable the generation of the +# Namespaces page. +# This will remove the Namespaces entry from the Quick Index +# and from the Folder Tree View (if specified). The default is YES. + +SHOW_NAMESPACES = YES + +# The FILE_VERSION_FILTER tag can be used to specify a program or script that +# doxygen should invoke to get the current version for each file (typically from +# the version control system). Doxygen will invoke the program by executing (via +# popen()) the command , where is the value of +# the FILE_VERSION_FILTER tag, and is the name of an input file +# provided by doxygen. Whatever the program writes to standard output +# is used as the file version. See the manual for examples. + +FILE_VERSION_FILTER = + +# The LAYOUT_FILE tag can be used to specify a layout file which will be parsed +# by doxygen. The layout file controls the global structure of the generated +# output files in an output format independent way. The create the layout file +# that represents doxygen's defaults, run doxygen with the -l option. +# You can optionally specify a file name after the option, if omitted +# DoxygenLayout.xml will be used as the name of the layout file. + +LAYOUT_FILE = + +# The CITE_BIB_FILES tag can be used to specify one or more bib files +# containing the references data. This must be a list of .bib files. The +# .bib extension is automatically appended if omitted. Using this command +# requires the bibtex tool to be installed. See also +# http://en.wikipedia.org/wiki/BibTeX for more info. For LaTeX the style +# of the bibliography can be controlled using LATEX_BIB_STYLE. To use this +# feature you need bibtex and perl available in the search path. + +CITE_BIB_FILES = + +#--------------------------------------------------------------------------- +# configuration options related to warning and progress messages +#--------------------------------------------------------------------------- + +# The QUIET tag can be used to turn on/off the messages that are generated +# by doxygen. Possible values are YES and NO. If left blank NO is used. + +QUIET = NO + +# The WARNINGS tag can be used to turn on/off the warning messages that are +# generated by doxygen. Possible values are YES and NO. If left blank +# NO is used. + +WARNINGS = YES + +# If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings +# for undocumented members. If EXTRACT_ALL is set to YES then this flag will +# automatically be disabled. + +WARN_IF_UNDOCUMENTED = YES + +# If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for +# potential errors in the documentation, such as not documenting some +# parameters in a documented function, or documenting parameters that +# don't exist or using markup commands wrongly. + +WARN_IF_DOC_ERROR = YES + +# The WARN_NO_PARAMDOC option can be enabled to get warnings for +# functions that are documented, but have no documentation for their parameters +# or return value. If set to NO (the default) doxygen will only warn about +# wrong or incomplete parameter documentation, but not about the absence of +# documentation. + +WARN_NO_PARAMDOC = YES + +# The WARN_FORMAT tag determines the format of the warning messages that +# doxygen can produce. The string should contain the $file, $line, and $text +# tags, which will be replaced by the file and line number from which the +# warning originated and the warning text. Optionally the format may contain +# $version, which will be replaced by the version of the file (if it could +# be obtained via FILE_VERSION_FILTER) + +WARN_FORMAT = "$file:$line: $text" + +# The WARN_LOGFILE tag can be used to specify a file to which warning +# and error messages should be written. If left blank the output is written +# to stderr. + +WARN_LOGFILE = + +#--------------------------------------------------------------------------- +# configuration options related to the input files +#--------------------------------------------------------------------------- + +# The INPUT tag can be used to specify the files and/or directories that contain +# documented source files. You may enter file names like "myfile.cpp" or +# directories like "/usr/src/myproject". Separate the files or directories +# with spaces. + +INPUT = ../src/freesasa.h ../src/example.c +INPUT += doxy_main.md +INPUT += README.md license.md +INPUT += ../bindings/python/freesasa.pyx +USE_MDFILE_AS_MAINPAGE = doxy_main.md + +# This tag can be used to specify the character encoding of the source files +# that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is +# also the default input encoding. Doxygen uses libiconv (or the iconv built +# into libc) for the transcoding. See http://www.gnu.org/software/libiconv for +# the list of possible encodings. + +INPUT_ENCODING = UTF-8 + +# If the value of the INPUT tag contains directories, you can use the +# FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp +# and *.h) to filter out the source-files in the directories. If left +# blank the following patterns are tested: +# *.c *.cc *.cxx *.cpp *.c++ *.d *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh +# *.hxx *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm *.dox *.py +# *.f90 *.f *.for *.vhd *.vhdl + +FILE_PATTERNS = + +# The RECURSIVE tag can be used to turn specify whether or not subdirectories +# should be searched for input files as well. Possible values are YES and NO. +# If left blank NO is used. + +RECURSIVE = NO + +# The EXCLUDE tag can be used to specify files and/or directories that should be +# excluded from the INPUT source files. This way you can easily exclude a +# subdirectory from a directory tree whose root is specified with the INPUT tag. +# Note that relative paths are relative to the directory from which doxygen is +# run. + +EXCLUDE = + +# The EXCLUDE_SYMLINKS tag can be used to select whether or not files or +# directories that are symbolic links (a Unix file system feature) are excluded +# from the input. + +EXCLUDE_SYMLINKS = NO + +# If the value of the INPUT tag contains directories, you can use the +# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude +# certain files from those directories. Note that the wildcards are matched +# against the file with absolute path, so to exclude all test directories +# for example use the pattern */test/* + +EXCLUDE_PATTERNS = + +# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names +# (namespaces, classes, functions, etc.) that should be excluded from the +# output. The symbol name can be a fully qualified name, a word, or if the +# wildcard * is used, a substring. Examples: ANamespace, AClass, +# AClass::ANamespace, ANamespace::*Test + +EXCLUDE_SYMBOLS = + +# The EXAMPLE_PATH tag can be used to specify one or more files or +# directories that contain example code fragments that are included (see +# the \include command). + +EXAMPLE_PATH = + +# If the value of the EXAMPLE_PATH tag contains directories, you can use the +# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp +# and *.h) to filter out the source-files in the directories. If left +# blank all files are included. + +EXAMPLE_PATTERNS = + +# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be +# searched for input files to be used with the \include or \dontinclude +# commands irrespective of the value of the RECURSIVE tag. +# Possible values are YES and NO. If left blank NO is used. + +EXAMPLE_RECURSIVE = NO + +# The IMAGE_PATH tag can be used to specify one or more files or +# directories that contain image that are included in the documentation (see +# the \image command). + +IMAGE_PATH = + +# The INPUT_FILTER tag can be used to specify a program that doxygen should +# invoke to filter for each input file. Doxygen will invoke the filter program +# by executing (via popen()) the command , where +# is the value of the INPUT_FILTER tag, and is the name of an +# input file. Doxygen will then use the output that the filter program writes +# to standard output. +# If FILTER_PATTERNS is specified, this tag will be +# ignored. + +INPUT_FILTER = + +# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern +# basis. +# Doxygen will compare the file name with each pattern and apply the +# filter if there is a match. +# The filters are a list of the form: +# pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further +# info on how filters are used. If FILTER_PATTERNS is empty or if +# non of the patterns match the file name, INPUT_FILTER is applied. + +FILTER_PATTERNS = + +# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using +# INPUT_FILTER) will be used to filter the input files when producing source +# files to browse (i.e. when SOURCE_BROWSER is set to YES). + +FILTER_SOURCE_FILES = NO + +# The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file +# pattern. A pattern will override the setting for FILTER_PATTERN (if any) +# and it is also possible to disable source filtering for a specific pattern +# using *.ext= (so without naming a filter). This option only has effect when +# FILTER_SOURCE_FILES is enabled. + +FILTER_SOURCE_PATTERNS = + +#--------------------------------------------------------------------------- +# configuration options related to source browsing +#--------------------------------------------------------------------------- + +# If the SOURCE_BROWSER tag is set to YES then a list of source files will +# be generated. Documented entities will be cross-referenced with these sources. +# Note: To get rid of all source code in the generated output, make sure also +# VERBATIM_HEADERS is set to NO. + +SOURCE_BROWSER = YES + +# Setting the INLINE_SOURCES tag to YES will include the body +# of functions and classes directly in the documentation. + +INLINE_SOURCES = NO + +# Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct +# doxygen to hide any special comment blocks from generated source code +# fragments. Normal C and C++ comments will always remain visible. + +STRIP_CODE_COMMENTS = YES + +# If the REFERENCED_BY_RELATION tag is set to YES +# then for each documented function all documented +# functions referencing it will be listed. + +REFERENCED_BY_RELATION = NO + +# If the REFERENCES_RELATION tag is set to YES +# then for each documented function all documented entities +# called/used by that function will be listed. + +REFERENCES_RELATION = NO + +# If the REFERENCES_LINK_SOURCE tag is set to YES (the default) +# and SOURCE_BROWSER tag is set to YES, then the hyperlinks from +# functions in REFERENCES_RELATION and REFERENCED_BY_RELATION lists will +# link to the source code. +# Otherwise they will link to the documentation. + +REFERENCES_LINK_SOURCE = YES + +# If the USE_HTAGS tag is set to YES then the references to source code +# will point to the HTML generated by the htags(1) tool instead of doxygen +# built-in source browser. The htags tool is part of GNU's global source +# tagging system (see http://www.gnu.org/software/global/global.html). You +# will need version 4.8.6 or higher. + +USE_HTAGS = NO + +# If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen +# will generate a verbatim copy of the header file for each class for +# which an include is specified. Set to NO to disable this. + +VERBATIM_HEADERS = YES + +#--------------------------------------------------------------------------- +# configuration options related to the alphabetical class index +#--------------------------------------------------------------------------- + +# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index +# of all compounds will be generated. Enable this if the project +# contains a lot of classes, structs, unions or interfaces. + +ALPHABETICAL_INDEX = YES + +# If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then +# the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns +# in which this list will be split (can be a number in the range [1..20]) + +COLS_IN_ALPHA_INDEX = 5 + +# In case all classes in a project start with a common prefix, all +# classes will be put under the same header in the alphabetical index. +# The IGNORE_PREFIX tag can be used to specify one or more prefixes that +# should be ignored while generating the index headers. + +IGNORE_PREFIX = + +#--------------------------------------------------------------------------- +# configuration options related to the HTML output +#--------------------------------------------------------------------------- + +# If the GENERATE_HTML tag is set to YES (the default) Doxygen will +# generate HTML output. + +GENERATE_HTML = YES + +# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. +# If a relative path is entered the value of OUTPUT_DIRECTORY will be +# put in front of it. If left blank `html' will be used as the default path. + +HTML_OUTPUT = . + +# The HTML_FILE_EXTENSION tag can be used to specify the file extension for +# each generated HTML page (for example: .htm,.php,.asp). If it is left blank +# doxygen will generate files with .html extension. + +HTML_FILE_EXTENSION = .html + +# The HTML_HEADER tag can be used to specify a personal HTML header for +# each generated HTML page. If it is left blank doxygen will generate a +# standard header. Note that when using a custom header you are responsible +# for the proper inclusion of any scripts and style sheets that doxygen +# needs, which is dependent on the configuration options used. +# It is advised to generate a default header using "doxygen -w html +# header.html footer.html stylesheet.css YourConfigFile" and then modify +# that header. Note that the header is subject to change so you typically +# have to redo this when upgrading to a newer version of doxygen or when +# changing the value of configuration settings such as GENERATE_TREEVIEW! + +HTML_HEADER = doxygen-header.html + +# The HTML_FOOTER tag can be used to specify a personal HTML footer for +# each generated HTML page. If it is left blank doxygen will generate a +# standard footer. + +HTML_FOOTER = doxygen-footer.html + +# The HTML_STYLESHEET tag can be used to specify a user-defined cascading +# style sheet that is used by each HTML page. It can be used to +# fine-tune the look of the HTML output. If the tag is left blank doxygen +# will generate a default style sheet. Note that doxygen will try to copy +# the style sheet file to the HTML output directory, so don't put your own +# style sheet in the HTML output directory as well, or it will be erased! + +HTML_STYLESHEET = + +# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or +# other source files which should be copied to the HTML output directory. Note +# that these files will be copied to the base HTML output directory. Use the +# $relpath$ marker in the HTML_HEADER and/or HTML_FOOTER files to load these +# files. In the HTML_STYLESHEET file, use the file name only. Also note that +# the files will be copied as-is; there are no commands or markers available. + +HTML_EXTRA_FILES = + +# The HTML_COLORSTYLE_HUE tag controls the color of the HTML output. +# Doxygen will adjust the colors in the style sheet and background images +# according to this color. Hue is specified as an angle on a colorwheel, +# see http://en.wikipedia.org/wiki/Hue for more information. +# For instance the value 0 represents red, 60 is yellow, 120 is green, +# 180 is cyan, 240 is blue, 300 purple, and 360 is red again. +# The allowed range is 0 to 359. + +HTML_COLORSTYLE_HUE = 220 + +# The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of +# the colors in the HTML output. For a value of 0 the output will use +# grayscales only. A value of 255 will produce the most vivid colors. + +HTML_COLORSTYLE_SAT = 100 + +# The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to +# the luminance component of the colors in the HTML output. Values below +# 100 gradually make the output lighter, whereas values above 100 make +# the output darker. The value divided by 100 is the actual gamma applied, +# so 80 represents a gamma of 0.8, The value 220 represents a gamma of 2.2, +# and 100 does not change the gamma. + +HTML_COLORSTYLE_GAMMA = 80 + +# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML +# page will contain the date and time when the page was generated. Setting +# this to NO can help when comparing the output of multiple runs. + +HTML_TIMESTAMP = YES + +# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML +# documentation will contain sections that can be hidden and shown after the +# page has loaded. For this to work a browser that supports +# JavaScript and DHTML is required (for instance Mozilla 1.0+, Firefox +# Netscape 6.0+, Internet explorer 5.0+, Konqueror, or Safari). + +HTML_DYNAMIC_SECTIONS = NO + +# If the GENERATE_DOCSET tag is set to YES, additional index files +# will be generated that can be used as input for Apple's Xcode 3 +# integrated development environment, introduced with OSX 10.5 (Leopard). +# To create a documentation set, doxygen will generate a Makefile in the +# HTML output directory. Running make will produce the docset in that +# directory and running "make install" will install the docset in +# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find +# it at startup. +# See http://developer.apple.com/tools/creatingdocsetswithdoxygen.html +# for more information. + +GENERATE_DOCSET = NO + +# When GENERATE_DOCSET tag is set to YES, this tag determines the name of the +# feed. A documentation feed provides an umbrella under which multiple +# documentation sets from a single provider (such as a company or product suite) +# can be grouped. + +DOCSET_FEEDNAME = "Doxygen generated docs" + +# When GENERATE_DOCSET tag is set to YES, this tag specifies a string that +# should uniquely identify the documentation set bundle. This should be a +# reverse domain-name style string, e.g. com.mycompany.MyDocSet. Doxygen +# will append .docset to the name. + +DOCSET_BUNDLE_ID = org.doxygen.Project + +# When GENERATE_PUBLISHER_ID tag specifies a string that should uniquely identify +# the documentation publisher. This should be a reverse domain-name style +# string, e.g. com.mycompany.MyDocSet.documentation. + +DOCSET_PUBLISHER_ID = org.doxygen.Publisher + +# The GENERATE_PUBLISHER_NAME tag identifies the documentation publisher. + +DOCSET_PUBLISHER_NAME = Publisher + +# If the GENERATE_HTMLHELP tag is set to YES, additional index files +# will be generated that can be used as input for tools like the +# Microsoft HTML help workshop to generate a compiled HTML help file (.chm) +# of the generated HTML documentation. + +GENERATE_HTMLHELP = NO + +# If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can +# be used to specify the file name of the resulting .chm file. You +# can add a path in front of the file if the result should not be +# written to the html output directory. + +CHM_FILE = + +# If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can +# be used to specify the location (absolute path including file name) of +# the HTML help compiler (hhc.exe). If non-empty doxygen will try to run +# the HTML help compiler on the generated index.hhp. + +HHC_LOCATION = + +# If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag +# controls if a separate .chi index file is generated (YES) or that +# it should be included in the master .chm file (NO). + +GENERATE_CHI = NO + +# If the GENERATE_HTMLHELP tag is set to YES, the CHM_INDEX_ENCODING +# is used to encode HtmlHelp index (hhk), content (hhc) and project file +# content. + +CHM_INDEX_ENCODING = + +# If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag +# controls whether a binary table of contents is generated (YES) or a +# normal table of contents (NO) in the .chm file. + +BINARY_TOC = NO + +# The TOC_EXPAND flag can be set to YES to add extra items for group members +# to the contents of the HTML help documentation and to the tree view. + +TOC_EXPAND = NO + +# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and +# QHP_VIRTUAL_FOLDER are set, an additional index file will be generated +# that can be used as input for Qt's qhelpgenerator to generate a +# Qt Compressed Help (.qch) of the generated HTML documentation. + +GENERATE_QHP = NO + +# If the QHG_LOCATION tag is specified, the QCH_FILE tag can +# be used to specify the file name of the resulting .qch file. +# The path specified is relative to the HTML output folder. + +QCH_FILE = + +# The QHP_NAMESPACE tag specifies the namespace to use when generating +# Qt Help Project output. For more information please see +# http://doc.trolltech.com/qthelpproject.html#namespace + +QHP_NAMESPACE = org.doxygen.Project + +# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating +# Qt Help Project output. For more information please see +# http://doc.trolltech.com/qthelpproject.html#virtual-folders + +QHP_VIRTUAL_FOLDER = doc + +# If QHP_CUST_FILTER_NAME is set, it specifies the name of a custom filter to +# add. For more information please see +# http://doc.trolltech.com/qthelpproject.html#custom-filters + +QHP_CUST_FILTER_NAME = + +# The QHP_CUST_FILT_ATTRS tag specifies the list of the attributes of the +# custom filter to add. For more information please see +# +# Qt Help Project / Custom Filters. + +QHP_CUST_FILTER_ATTRS = + +# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this +# project's +# filter section matches. +# +# Qt Help Project / Filter Attributes. + +QHP_SECT_FILTER_ATTRS = + +# If the GENERATE_QHP tag is set to YES, the QHG_LOCATION tag can +# be used to specify the location of Qt's qhelpgenerator. +# If non-empty doxygen will try to run qhelpgenerator on the generated +# .qhp file. + +QHG_LOCATION = + +# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files +# will be generated, which together with the HTML files, form an Eclipse help +# plugin. To install this plugin and make it available under the help contents +# menu in Eclipse, the contents of the directory containing the HTML and XML +# files needs to be copied into the plugins directory of eclipse. The name of +# the directory within the plugins directory should be the same as +# the ECLIPSE_DOC_ID value. After copying Eclipse needs to be restarted before +# the help appears. + +GENERATE_ECLIPSEHELP = NO + +# A unique identifier for the eclipse help plugin. When installing the plugin +# the directory name containing the HTML and XML files should also have +# this name. + +ECLIPSE_DOC_ID = org.doxygen.Project + +# The DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs) +# at top of each HTML page. The value NO (the default) enables the index and +# the value YES disables it. Since the tabs have the same information as the +# navigation tree you can set this option to NO if you already set +# GENERATE_TREEVIEW to YES. + +DISABLE_INDEX = NO + +# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index +# structure should be generated to display hierarchical information. +# If the tag value is set to YES, a side panel will be generated +# containing a tree-like index structure (just like the one that +# is generated for HTML Help). For this to work a browser that supports +# JavaScript, DHTML, CSS and frames is required (i.e. any modern browser). +# Windows users are probably better off using the HTML help feature. +# Since the tree basically has the same information as the tab index you +# could consider to set DISABLE_INDEX to NO when enabling this option. + +GENERATE_TREEVIEW = NO + +# The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values +# (range [0,1..20]) that doxygen will group on one line in the generated HTML +# documentation. Note that a value of 0 will completely suppress the enum +# values from appearing in the overview section. + +ENUM_VALUES_PER_LINE = 4 + +# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be +# used to set the initial width (in pixels) of the frame in which the tree +# is shown. + +TREEVIEW_WIDTH = 250 + +# When the EXT_LINKS_IN_WINDOW option is set to YES doxygen will open +# links to external symbols imported via tag files in a separate window. + +EXT_LINKS_IN_WINDOW = NO + +# Use this tag to change the font size of Latex formulas included +# as images in the HTML documentation. The default is 10. Note that +# when you change the font size after a successful doxygen run you need +# to manually remove any form_*.png images from the HTML output directory +# to force them to be regenerated. + +FORMULA_FONTSIZE = 10 + +# Use the FORMULA_TRANPARENT tag to determine whether or not the images +# generated for formulas are transparent PNGs. Transparent PNGs are +# not supported properly for IE 6.0, but are supported on all modern browsers. +# Note that when changing this option you need to delete any form_*.png files +# in the HTML output before the changes have effect. + +FORMULA_TRANSPARENT = YES + +# Enable the USE_MATHJAX option to render LaTeX formulas using MathJax +# (see http://www.mathjax.org) which uses client side Javascript for the +# rendering instead of using prerendered bitmaps. Use this if you do not +# have LaTeX installed or if you want to formulas look prettier in the HTML +# output. When enabled you also need to install MathJax separately and +# configure the path to it using the MATHJAX_RELPATH option. + +USE_MATHJAX = YES + +# When MathJax is enabled you need to specify the location relative to the +# HTML output directory using the MATHJAX_RELPATH option. The destination +# directory should contain the MathJax.js script. For instance, if the mathjax +# directory is located at the same level as the HTML output directory, then +# MATHJAX_RELPATH should be ../mathjax. The default value points to the +# mathjax.org site, so you can quickly see the result without installing +# MathJax, but it is strongly recommended to install a local copy of MathJax +# before deployment. + +MATHJAX_RELPATH = https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML + +# The MATHJAX_EXTENSIONS tag can be used to specify one or MathJax extension +# names that should be enabled during MathJax rendering. + +MATHJAX_EXTENSIONS = + +# When the SEARCHENGINE tag is enabled doxygen will generate a search box +# for the HTML output. The underlying search engine uses javascript +# and DHTML and should work on any modern browser. Note that when using +# HTML help (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets +# (GENERATE_DOCSET) there is already a search function so this one should +# typically be disabled. For large projects the javascript based search engine +# can be slow, then enabling SERVER_BASED_SEARCH may provide a better solution. + +SEARCHENGINE = YES + +# When the SERVER_BASED_SEARCH tag is enabled the search engine will be +# implemented using a PHP enabled web server instead of at the web client +# using Javascript. Doxygen will generate the search PHP script and index +# file to put on the web server. The advantage of the server +# based approach is that it scales better to large projects and allows +# full text search. The disadvantages are that it is more difficult to setup +# and does not have live searching capabilities. + +SERVER_BASED_SEARCH = NO + +#--------------------------------------------------------------------------- +# configuration options related to the LaTeX output +#--------------------------------------------------------------------------- + +# If the GENERATE_LATEX tag is set to YES (the default) Doxygen will +# generate Latex output. + +GENERATE_LATEX = NO + +# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. +# If a relative path is entered the value of OUTPUT_DIRECTORY will be +# put in front of it. If left blank `latex' will be used as the default path. + +LATEX_OUTPUT = latex + +# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be +# invoked. If left blank `latex' will be used as the default command name. +# Note that when enabling USE_PDFLATEX this option is only used for +# generating bitmaps for formulas in the HTML output, but not in the +# Makefile that is written to the output directory. + +LATEX_CMD_NAME = latex + +# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to +# generate index for LaTeX. If left blank `makeindex' will be used as the +# default command name. + +MAKEINDEX_CMD_NAME = makeindex + +# If the COMPACT_LATEX tag is set to YES Doxygen generates more compact +# LaTeX documents. This may be useful for small projects and may help to +# save some trees in general. + +COMPACT_LATEX = NO + +# The PAPER_TYPE tag can be used to set the paper type that is used +# by the printer. Possible values are: a4, letter, legal and +# executive. If left blank a4wide will be used. + +PAPER_TYPE = a4 + +# The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX +# packages that should be included in the LaTeX output. + +EXTRA_PACKAGES = + +# The LATEX_HEADER tag can be used to specify a personal LaTeX header for +# the generated latex document. The header should contain everything until +# the first chapter. If it is left blank doxygen will generate a +# standard header. Notice: only use this tag if you know what you are doing! + +LATEX_HEADER = + +# The LATEX_FOOTER tag can be used to specify a personal LaTeX footer for +# the generated latex document. The footer should contain everything after +# the last chapter. If it is left blank doxygen will generate a +# standard footer. Notice: only use this tag if you know what you are doing! + +LATEX_FOOTER = + +# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated +# is prepared for conversion to pdf (using ps2pdf). The pdf file will +# contain links (just like the HTML output) instead of page references +# This makes the output suitable for online browsing using a pdf viewer. + +PDF_HYPERLINKS = YES + +# If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of +# plain latex in the generated Makefile. Set this option to YES to get a +# higher quality PDF documentation. + +USE_PDFLATEX = YES + +# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. +# command to the generated LaTeX files. This will instruct LaTeX to keep +# running if errors occur, instead of asking the user for help. +# This option is also used when generating formulas in HTML. + +LATEX_BATCHMODE = NO + +# If LATEX_HIDE_INDICES is set to YES then doxygen will not +# include the index chapters (such as File Index, Compound Index, etc.) +# in the output. + +LATEX_HIDE_INDICES = NO + +# If LATEX_SOURCE_CODE is set to YES then doxygen will include +# source code with syntax highlighting in the LaTeX output. +# Note that which sources are shown also depends on other settings +# such as SOURCE_BROWSER. + +LATEX_SOURCE_CODE = NO + +# The LATEX_BIB_STYLE tag can be used to specify the style to use for the +# bibliography, e.g. plainnat, or ieeetr. The default style is "plain". See +# http://en.wikipedia.org/wiki/BibTeX for more info. + +LATEX_BIB_STYLE = plain + +#--------------------------------------------------------------------------- +# configuration options related to the RTF output +#--------------------------------------------------------------------------- + +# If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output +# The RTF output is optimized for Word 97 and may not look very pretty with +# other RTF readers or editors. + +GENERATE_RTF = NO + +# The RTF_OUTPUT tag is used to specify where the RTF docs will be put. +# If a relative path is entered the value of OUTPUT_DIRECTORY will be +# put in front of it. If left blank `rtf' will be used as the default path. + +RTF_OUTPUT = rtf + +# If the COMPACT_RTF tag is set to YES Doxygen generates more compact +# RTF documents. This may be useful for small projects and may help to +# save some trees in general. + +COMPACT_RTF = NO + +# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated +# will contain hyperlink fields. The RTF file will +# contain links (just like the HTML output) instead of page references. +# This makes the output suitable for online browsing using WORD or other +# programs which support those fields. +# Note: wordpad (write) and others do not support links. + +RTF_HYPERLINKS = NO + +# Load style sheet definitions from file. Syntax is similar to doxygen's +# config file, i.e. a series of assignments. You only have to provide +# replacements, missing definitions are set to their default value. + +RTF_STYLESHEET_FILE = + +# Set optional variables used in the generation of an rtf document. +# Syntax is similar to doxygen's config file. + +RTF_EXTENSIONS_FILE = + +#--------------------------------------------------------------------------- +# configuration options related to the man page output +#--------------------------------------------------------------------------- + +# If the GENERATE_MAN tag is set to YES (the default) Doxygen will +# generate man pages + +GENERATE_MAN = NO + +# The MAN_OUTPUT tag is used to specify where the man pages will be put. +# If a relative path is entered the value of OUTPUT_DIRECTORY will be +# put in front of it. If left blank `man' will be used as the default path. + +MAN_OUTPUT = man + +# The MAN_EXTENSION tag determines the extension that is added to +# the generated man pages (default is the subroutine's section .3) + +MAN_EXTENSION = .3 + +# If the MAN_LINKS tag is set to YES and Doxygen generates man output, +# then it will generate one additional man file for each entity +# documented in the real man page(s). These additional files +# only source the real man page, but without them the man command +# would be unable to find the correct page. The default is NO. + +MAN_LINKS = NO + +#--------------------------------------------------------------------------- +# configuration options related to the XML output +#--------------------------------------------------------------------------- + +# If the GENERATE_XML tag is set to YES Doxygen will +# generate an XML file that captures the structure of +# the code including all documentation. + +GENERATE_XML = NO + +# The XML_OUTPUT tag is used to specify where the XML pages will be put. +# If a relative path is entered the value of OUTPUT_DIRECTORY will be +# put in front of it. If left blank `xml' will be used as the default path. + +XML_OUTPUT = xml + +# If the XML_PROGRAMLISTING tag is set to YES Doxygen will +# dump the program listings (including syntax highlighting +# and cross-referencing information) to the XML output. Note that +# enabling this will significantly increase the size of the XML output. + +XML_PROGRAMLISTING = YES + +#--------------------------------------------------------------------------- +# configuration options for the AutoGen Definitions output +#--------------------------------------------------------------------------- + +# If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will +# generate an AutoGen Definitions (see autogen.sf.net) file +# that captures the structure of the code including all +# documentation. Note that this feature is still experimental +# and incomplete at the moment. + +GENERATE_AUTOGEN_DEF = NO + +#--------------------------------------------------------------------------- +# configuration options related to the Perl module output +#--------------------------------------------------------------------------- + +# If the GENERATE_PERLMOD tag is set to YES Doxygen will +# generate a Perl module file that captures the structure of +# the code including all documentation. Note that this +# feature is still experimental and incomplete at the +# moment. + +GENERATE_PERLMOD = NO + +# If the PERLMOD_LATEX tag is set to YES Doxygen will generate +# the necessary Makefile rules, Perl scripts and LaTeX code to be able +# to generate PDF and DVI output from the Perl module output. + +PERLMOD_LATEX = NO + +# If the PERLMOD_PRETTY tag is set to YES the Perl module output will be +# nicely formatted so it can be parsed by a human reader. +# This is useful +# if you want to understand what is going on. +# On the other hand, if this +# tag is set to NO the size of the Perl module output will be much smaller +# and Perl will parse it just the same. + +PERLMOD_PRETTY = YES + +# The names of the make variables in the generated doxyrules.make file +# are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. +# This is useful so different doxyrules.make files included by the same +# Makefile don't overwrite each other's variables. + +PERLMOD_MAKEVAR_PREFIX = + +#--------------------------------------------------------------------------- +# Configuration options related to the preprocessor +#--------------------------------------------------------------------------- + +# If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will +# evaluate all C-preprocessor directives found in the sources and include +# files. + +ENABLE_PREPROCESSING = YES + +# If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro +# names in the source code. If set to NO (the default) only conditional +# compilation will be performed. Macro expansion can be done in a controlled +# way by setting EXPAND_ONLY_PREDEF to YES. + +MACRO_EXPANSION = NO + +# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES +# then the macro expansion is limited to the macros specified with the +# PREDEFINED and EXPAND_AS_DEFINED tags. + +EXPAND_ONLY_PREDEF = NO + +# If the SEARCH_INCLUDES tag is set to YES (the default) the includes files +# pointed to by INCLUDE_PATH will be searched when a #include is found. + +SEARCH_INCLUDES = YES + +# The INCLUDE_PATH tag can be used to specify one or more directories that +# contain include files that are not input files but should be processed by +# the preprocessor. + +INCLUDE_PATH = + +# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard +# patterns (like *.h and *.hpp) to filter out the header-files in the +# directories. If left blank, the patterns specified with FILE_PATTERNS will +# be used. + +INCLUDE_FILE_PATTERNS = + +# The PREDEFINED tag can be used to specify one or more macro names that +# are defined before the preprocessor is started (similar to the -D option of +# gcc). The argument of the tag is a list of macros of the form: name +# or name=definition (no spaces). If the definition and the = are +# omitted =1 is assumed. To prevent a macro definition from being +# undefined via #undef or recursively expanded use the := operator +# instead of the = operator. + +PREDEFINED = + +# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then +# this tag can be used to specify a list of macro names that should be expanded. +# The macro definition that is found in the sources will be used. +# Use the PREDEFINED tag if you want to use a different macro definition that +# overrules the definition found in the source code. + +EXPAND_AS_DEFINED = + +# If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then +# doxygen's preprocessor will remove all references to function-like macros +# that are alone on a line, have an all uppercase name, and do not end with a +# semicolon, because these will confuse the parser if not removed. + +SKIP_FUNCTION_MACROS = YES + +#--------------------------------------------------------------------------- +# Configuration::additions related to external references +#--------------------------------------------------------------------------- + +# The TAGFILES option can be used to specify one or more tagfiles. +# Optionally an initial location of the external documentation +# can be added for each tagfile. The format of a tag file without +# this location is as follows: +# +# TAGFILES = file1 file2 ... +# Adding location for the tag files is done as follows: +# +# TAGFILES = file1=loc1 "file2 = loc2" ... +# where "loc1" and "loc2" can be relative or absolute paths or +# URLs. If a location is present for each tag, the installdox tool +# does not have to be run to correct the links. +# Note that each tag file must have a unique name +# (where the name does NOT include the path) +# If a tag file is not located in the directory in which doxygen +# is run, you must also specify the path to the tagfile here. + +TAGFILES = + +# When a file name is specified after GENERATE_TAGFILE, doxygen will create +# a tag file that is based on the input files it reads. + +GENERATE_TAGFILE = + +# If the ALLEXTERNALS tag is set to YES all external classes will be listed +# in the class index. If set to NO only the inherited external classes +# will be listed. + +ALLEXTERNALS = NO + +# If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed +# in the modules index. If set to NO, only the current project's groups will +# be listed. + +EXTERNAL_GROUPS = YES + +# The PERL_PATH should be the absolute path and name of the perl script +# interpreter (i.e. the result of `which perl'). + +PERL_PATH = /usr/bin/perl + +#--------------------------------------------------------------------------- +# Configuration options related to the dot tool +#--------------------------------------------------------------------------- + +# If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will +# generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base +# or super classes. Setting the tag to NO turns the diagrams off. Note that +# this option also works with HAVE_DOT disabled, but it is recommended to +# install and use dot, since it yields more powerful graphs. + +CLASS_DIAGRAMS = YES + +# You can define message sequence charts within doxygen comments using the \msc +# command. Doxygen will then run the mscgen tool (see +# http://www.mcternan.me.uk/mscgen/) to produce the chart and insert it in the +# documentation. The MSCGEN_PATH tag allows you to specify the directory where +# the mscgen tool resides. If left empty the tool is assumed to be found in the +# default search path. + +MSCGEN_PATH = + +# If set to YES, the inheritance and collaboration graphs will hide +# inheritance and usage relations if the target is undocumented +# or is not a class. + +HIDE_UNDOC_RELATIONS = YES + +# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is +# available from the path. This tool is part of Graphviz, a graph visualization +# toolkit from AT&T and Lucent Bell Labs. The other options in this section +# have no effect if this option is set to NO (the default) + +HAVE_DOT = NO + +# The DOT_NUM_THREADS specifies the number of dot invocations doxygen is +# allowed to run in parallel. When set to 0 (the default) doxygen will +# base this on the number of processors available in the system. You can set it +# explicitly to a value larger than 0 to get control over the balance +# between CPU load and processing speed. + +DOT_NUM_THREADS = 0 + +# By default doxygen will use the Helvetica font for all dot files that +# doxygen generates. When you want a differently looking font you can specify +# the font name using DOT_FONTNAME. You need to make sure dot is able to find +# the font, which can be done by putting it in a standard location or by setting +# the DOTFONTPATH environment variable or by setting DOT_FONTPATH to the +# directory containing the font. + +DOT_FONTNAME = Helvetica + +# The DOT_FONTSIZE tag can be used to set the size of the font of dot graphs. +# The default size is 10pt. + +DOT_FONTSIZE = 10 + +# By default doxygen will tell dot to use the Helvetica font. +# If you specify a different font using DOT_FONTNAME you can use DOT_FONTPATH to +# set the path where dot can find it. + +DOT_FONTPATH = + +# If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen +# will generate a graph for each documented class showing the direct and +# indirect inheritance relations. Setting this tag to YES will force the +# CLASS_DIAGRAMS tag to NO. + +CLASS_GRAPH = YES + +# If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen +# will generate a graph for each documented class showing the direct and +# indirect implementation dependencies (inheritance, containment, and +# class references variables) of the class with other documented classes. + +COLLABORATION_GRAPH = YES + +# If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen +# will generate a graph for groups, showing the direct groups dependencies + +GROUP_GRAPHS = YES + +# If the UML_LOOK tag is set to YES doxygen will generate inheritance and +# collaboration diagrams in a style similar to the OMG's Unified Modeling +# Language. + +UML_LOOK = NO + +# If set to YES, the inheritance and collaboration graphs will show the +# relations between templates and their instances. + +TEMPLATE_RELATIONS = NO + +# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT +# tags are set to YES then doxygen will generate a graph for each documented +# file showing the direct and indirect include dependencies of the file with +# other documented files. + +INCLUDE_GRAPH = YES + +# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and +# HAVE_DOT tags are set to YES then doxygen will generate a graph for each +# documented header file showing the documented files that directly or +# indirectly include this file. + +INCLUDED_BY_GRAPH = YES + +# If the CALL_GRAPH and HAVE_DOT options are set to YES then +# doxygen will generate a call dependency graph for every global function +# or class method. Note that enabling this option will significantly increase +# the time of a run. So in most cases it will be better to enable call graphs +# for selected functions only using the \callgraph command. + +CALL_GRAPH = NO + +# If the CALLER_GRAPH and HAVE_DOT tags are set to YES then +# doxygen will generate a caller dependency graph for every global function +# or class method. Note that enabling this option will significantly increase +# the time of a run. So in most cases it will be better to enable caller +# graphs for selected functions only using the \callergraph command. + +CALLER_GRAPH = NO + +# If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen +# will generate a graphical hierarchy of all classes instead of a textual one. + +GRAPHICAL_HIERARCHY = YES + +# If the DIRECTORY_GRAPH, SHOW_DIRECTORIES and HAVE_DOT tags are set to YES +# then doxygen will show the dependencies a directory has on other directories +# in a graphical way. The dependency relations are determined by the #include +# relations between the files in the directories. + +DIRECTORY_GRAPH = YES + +# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images +# generated by dot. Possible values are svg, png, jpg, or gif. +# If left blank png will be used. If you choose svg you need to set +# HTML_FILE_EXTENSION to xhtml in order to make the SVG files +# visible in IE 9+ (other browsers do not have this requirement). + +DOT_IMAGE_FORMAT = png + +# If DOT_IMAGE_FORMAT is set to svg, then this option can be set to YES to +# enable generation of interactive SVG images that allow zooming and panning. +# Note that this requires a modern browser other than Internet Explorer. +# Tested and working are Firefox, Chrome, Safari, and Opera. For IE 9+ you +# need to set HTML_FILE_EXTENSION to xhtml in order to make the SVG files +# visible. Older versions of IE do not have SVG support. + +INTERACTIVE_SVG = NO + +# The tag DOT_PATH can be used to specify the path where the dot tool can be +# found. If left blank, it is assumed the dot tool can be found in the path. + +DOT_PATH = + +# The DOTFILE_DIRS tag can be used to specify one or more directories that +# contain dot files that are included in the documentation (see the +# \dotfile command). + +DOTFILE_DIRS = + +# The MSCFILE_DIRS tag can be used to specify one or more directories that +# contain msc files that are included in the documentation (see the +# \mscfile command). + +MSCFILE_DIRS = + +# The DOT_GRAPH_MAX_NODES tag can be used to set the maximum number of +# nodes that will be shown in the graph. If the number of nodes in a graph +# becomes larger than this value, doxygen will truncate the graph, which is +# visualized by representing a node as a red box. Note that doxygen if the +# number of direct children of the root node in a graph is already larger than +# DOT_GRAPH_MAX_NODES then the graph will not be shown at all. Also note +# that the size of a graph can be further restricted by MAX_DOT_GRAPH_DEPTH. + +DOT_GRAPH_MAX_NODES = 50 + +# The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the +# graphs generated by dot. A depth value of 3 means that only nodes reachable +# from the root by following a path via at most 3 edges will be shown. Nodes +# that lay further from the root node will be omitted. Note that setting this +# option to 1 or 2 may greatly reduce the computation time needed for large +# code bases. Also note that the size of a graph can be further restricted by +# DOT_GRAPH_MAX_NODES. Using a depth of 0 means no depth restriction. + +MAX_DOT_GRAPH_DEPTH = 0 + +# Set the DOT_TRANSPARENT tag to YES to generate images with a transparent +# background. This is disabled by default, because dot on Windows does not +# seem to support this out of the box. Warning: Depending on the platform used, +# enabling this option may lead to badly anti-aliased labels on the edges of +# a graph (i.e. they become hard to read). + +DOT_TRANSPARENT = NO + +# Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output +# files in one run (i.e. multiple -o and -T options on the command line). This +# makes dot run faster, but since only newer versions of dot (>1.8.10) +# support this, this feature is disabled by default. + +DOT_MULTI_TARGETS = YES + +# If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will +# generate a legend page explaining the meaning of the various boxes and +# arrows in the dot generated graphs. + +GENERATE_LEGEND = YES + +# If the DOT_CLEANUP tag is set to YES (the default) Doxygen will +# remove the intermediate dot files that are used to generate +# the various graphs. + +DOT_CLEANUP = YES diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/Doxyfile.in b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/Doxyfile.in new file mode 100644 index 0000000000000000000000000000000000000000..19111b20ba60ad3752489d85a043a5a9cd214918 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/Doxyfile.in @@ -0,0 +1,1741 @@ +# Doxyfile 1.7.6.1 + +# This file describes the settings to be used by the documentation system +# doxygen (www.doxygen.org) for a project. +# +# All text after a hash (#) is considered a comment and will be ignored. +# The format is: +# TAG = value [value, ...] +# For lists items can also be appended using: +# TAG += value [value, ...] +# Values that contain spaces should be placed between quotes (" "). + +#--------------------------------------------------------------------------- +# Project related configuration options +#--------------------------------------------------------------------------- + +# This tag specifies the encoding used for all characters in the config file +# that follow. The default is UTF-8 which is also the encoding used for all +# text before the first occurrence of this tag. Doxygen uses libiconv (or the +# iconv built into libc) for the transcoding. See +# http://www.gnu.org/software/libiconv for the list of possible encodings. + +DOXYFILE_ENCODING = UTF-8 + +# The PROJECT_NAME tag is a single word (or sequence of words) that should +# identify the project. Note that if you do not use Doxywizard you need +# to put quotes around the project name if it contains spaces. + +PROJECT_NAME = @PACKAGE_NAME@ + +# The PROJECT_NUMBER tag can be used to enter a project or revision number. +# This could be handy for archiving the generated documentation or +# if some version control system is used. + +PROJECT_NUMBER = @PACKAGE_VERSION@ + +# Using the PROJECT_BRIEF tag one can provide an optional one line description +# for a project that appears at the top of each page and should give viewer +# a quick idea about the purpose of the project. Keep the description short. + +PROJECT_BRIEF = "Open source SASA calculations" + +# With the PROJECT_LOGO tag one can specify an logo or icon that is +# included in the documentation. The maximum height of the logo should not +# exceed 55 pixels and the maximum width should not exceed 200 pixels. +# Doxygen will copy the logo to the output directory. + +PROJECT_LOGO = + +# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) +# base path where the generated documentation will be put. +# If a relative path is entered, it will be relative to the location +# where doxygen was started. If left blank the current directory will be used. + +OUTPUT_DIRECTORY = html/doxygen + +# If the CREATE_SUBDIRS tag is set to YES, then doxygen will create +# 4096 sub-directories (in 2 levels) under the output directory of each output +# format and will distribute the generated files over these directories. +# Enabling this option can be useful when feeding doxygen a huge amount of +# source files, where putting all generated files in the same directory would +# otherwise cause performance problems for the file system. + +CREATE_SUBDIRS = NO + +# The OUTPUT_LANGUAGE tag is used to specify the language in which all +# documentation generated by doxygen is written. Doxygen will use this +# information to generate all constant output in the proper language. +# The default language is English, other supported languages are: +# Afrikaans, Arabic, Brazilian, Catalan, Chinese, Chinese-Traditional, +# Croatian, Czech, Danish, Dutch, Esperanto, Farsi, Finnish, French, German, +# Greek, Hungarian, Italian, Japanese, Japanese-en (Japanese with English +# messages), Korean, Korean-en, Lithuanian, Norwegian, Macedonian, Persian, +# Polish, Portuguese, Romanian, Russian, Serbian, Serbian-Cyrillic, Slovak, +# Slovene, Spanish, Swedish, Ukrainian, and Vietnamese. + +OUTPUT_LANGUAGE = English + +# If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will +# include brief member descriptions after the members that are listed in +# the file and class documentation (similar to JavaDoc). +# Set to NO to disable this. + +BRIEF_MEMBER_DESC = YES + +# If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend +# the brief description of a member or function before the detailed description. +# Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the +# brief descriptions will be completely suppressed. + +REPEAT_BRIEF = YES + +# This tag implements a quasi-intelligent brief description abbreviator +# that is used to form the text in various listings. Each string +# in this list, if found as the leading text of the brief description, will be +# stripped from the text and the result after processing the whole list, is +# used as the annotated text. Otherwise, the brief description is used as-is. +# If left blank, the following values are used ("$name" is automatically +# replaced with the name of the entity): "The $name class" "The $name widget" +# "The $name file" "is" "provides" "specifies" "contains" +# "represents" "a" "an" "the" + +ABBREVIATE_BRIEF = + +# If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then +# Doxygen will generate a detailed section even if there is only a brief +# description. + +ALWAYS_DETAILED_SEC = NO + +# If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all +# inherited members of a class in the documentation of that class as if those +# members were ordinary class members. Constructors, destructors and assignment +# operators of the base classes will not be shown. + +INLINE_INHERITED_MEMB = NO + +# If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full +# path before files name in the file list and in the header files. If set +# to NO the shortest path that makes the file name unique will be used. + +FULL_PATH_NAMES = NO + +# If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag +# can be used to strip a user-defined part of the path. Stripping is +# only done if one of the specified strings matches the left-hand part of +# the path. The tag can be used to show relative paths in the file list. +# If left blank the directory from which doxygen is run is used as the +# path to strip. + +STRIP_FROM_PATH = + +# The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of +# the path mentioned in the documentation of a class, which tells +# the reader which header file to include in order to use a class. +# If left blank only the name of the header file containing the class +# definition is used. Otherwise one should specify the include paths that +# are normally passed to the compiler using the -I flag. + +STRIP_FROM_INC_PATH = + +# If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter +# (but less readable) file names. This can be useful if your file system +# doesn't support long names like on DOS, Mac, or CD-ROM. + +SHORT_NAMES = NO + +# If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen +# will interpret the first line (until the first dot) of a JavaDoc-style +# comment as the brief description. If set to NO, the JavaDoc +# comments will behave just like regular Qt-style comments +# (thus requiring an explicit @brief command for a brief description.) + +JAVADOC_AUTOBRIEF = YES + +# If the QT_AUTOBRIEF tag is set to YES then Doxygen will +# interpret the first line (until the first dot) of a Qt-style +# comment as the brief description. If set to NO, the comments +# will behave just like regular Qt-style comments (thus requiring +# an explicit \brief command for a brief description.) + +QT_AUTOBRIEF = NO + +# The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen +# treat a multi-line C++ special comment block (i.e. a block of //! or /// +# comments) as a brief description. This used to be the default behaviour. +# The new default is to treat a multi-line C++ comment block as a detailed +# description. Set this tag to YES if you prefer the old behaviour instead. + +MULTILINE_CPP_IS_BRIEF = NO + +# If the INHERIT_DOCS tag is set to YES (the default) then an undocumented +# member inherits the documentation from any documented member that it +# re-implements. + +INHERIT_DOCS = YES + +# If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce +# a new page for each member. If set to NO, the documentation of a member will +# be part of the file/class/namespace that contains it. + +SEPARATE_MEMBER_PAGES = NO + +# The TAB_SIZE tag can be used to set the number of spaces in a tab. +# Doxygen uses this value to replace tabs by spaces in code fragments. + +TAB_SIZE = 4 + +# This tag can be used to specify a number of aliases that acts +# as commands in the documentation. An alias has the form "name=value". +# For example adding "sideeffect=\par Side Effects:\n" will allow you to +# put the command \sideeffect (or @sideeffect) in the documentation, which +# will result in a user-defined paragraph with heading "Side Effects:". +# You can put \n's in the value part of an alias to insert newlines. + +ALIASES = + +# This tag can be used to specify a number of word-keyword mappings (TCL only). +# A mapping has the form "name=value". For example adding +# "class=itcl::class" will allow you to use the command class in the +# itcl::class meaning. + +TCL_SUBST = + +# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C +# sources only. Doxygen will then generate output that is more tailored for C. +# For instance, some of the names that are used will be different. The list +# of all members will be omitted, etc. + +OPTIMIZE_OUTPUT_FOR_C = YES + +# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java +# sources only. Doxygen will then generate output that is more tailored for +# Java. For instance, namespaces will be presented as packages, qualified +# scopes will look different, etc. + +OPTIMIZE_OUTPUT_JAVA = NO + +# Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran +# sources only. Doxygen will then generate output that is more tailored for +# Fortran. + +OPTIMIZE_FOR_FORTRAN = NO + +# Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL +# sources. Doxygen will then generate output that is tailored for +# VHDL. + +OPTIMIZE_OUTPUT_VHDL = NO + +# Doxygen selects the parser to use depending on the extension of the files it +# parses. With this tag you can assign which parser to use for a given extension. +# Doxygen has a built-in mapping, but you can override or extend it using this +# tag. The format is ext=language, where ext is a file extension, and language +# is one of the parsers supported by doxygen: IDL, Java, Javascript, CSharp, C, +# C++, D, PHP, Objective-C, Python, Fortran, VHDL, C, C++. For instance to make +# doxygen treat .inc files as Fortran files (default is PHP), and .f files as C +# (default is Fortran), use: inc=Fortran f=C. Note that for custom extensions +# you also need to set FILE_PATTERNS otherwise the files are not read by doxygen. + +EXTENSION_MAPPING = pyx=Python + +# If you use STL classes (i.e. std::string, std::vector, etc.) but do not want +# to include (a tag file for) the STL sources as input, then you should +# set this tag to YES in order to let doxygen match functions declarations and +# definitions whose arguments contain STL classes (e.g. func(std::string); v.s. +# func(std::string) {}). This also makes the inheritance and collaboration +# diagrams that involve STL classes more complete and accurate. + +BUILTIN_STL_SUPPORT = NO + +# If you use Microsoft's C++/CLI language, you should set this option to YES to +# enable parsing support. + +CPP_CLI_SUPPORT = NO + +# Set the SIP_SUPPORT tag to YES if your project consists of sip sources only. +# Doxygen will parse them like normal C++ but will assume all classes use public +# instead of private inheritance when no explicit protection keyword is present. + +SIP_SUPPORT = NO + +# For Microsoft's IDL there are propget and propput attributes to indicate getter +# and setter methods for a property. Setting this option to YES (the default) +# will make doxygen replace the get and set methods by a property in the +# documentation. This will only work if the methods are indeed getting or +# setting a simple type. If this is not the case, or you want to show the +# methods anyway, you should set this option to NO. + +IDL_PROPERTY_SUPPORT = NO + +# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC +# tag is set to YES, then doxygen will reuse the documentation of the first +# member in the group (if any) for the other members of the group. By default +# all members of a group must be documented explicitly. + +DISTRIBUTE_GROUP_DOC = NO + +# Set the SUBGROUPING tag to YES (the default) to allow class member groups of +# the same type (for instance a group of public functions) to be put as a +# subgroup of that type (e.g. under the Public Functions section). Set it to +# NO to prevent subgrouping. Alternatively, this can be done per class using +# the \nosubgrouping command. + +SUBGROUPING = YES + +# When the INLINE_GROUPED_CLASSES tag is set to YES, classes, structs and +# unions are shown inside the group in which they are included (e.g. using +# @ingroup) instead of on a separate page (for HTML and Man pages) or +# section (for LaTeX and RTF). + +INLINE_GROUPED_CLASSES = NO + +# When the INLINE_SIMPLE_STRUCTS tag is set to YES, structs, classes, and +# unions with only public data fields will be shown inline in the documentation +# of the scope in which they are defined (i.e. file, namespace, or group +# documentation), provided this scope is documented. If set to NO (the default), +# structs, classes, and unions are shown on a separate page (for HTML and Man +# pages) or section (for LaTeX and RTF). + +INLINE_SIMPLE_STRUCTS = NO + +# When TYPEDEF_HIDES_STRUCT is enabled, a typedef of a struct, union, or enum +# is documented as struct, union, or enum with the name of the typedef. So +# typedef struct TypeS {} TypeT, will appear in the documentation as a struct +# with name TypeT. When disabled the typedef will appear as a member of a file, +# namespace, or class. And the struct will be named TypeS. This can typically +# be useful for C code in case the coding convention dictates that all compound +# types are typedef'ed and only the typedef is referenced, never the tag name. + +TYPEDEF_HIDES_STRUCT = YES + + +# Similar to the SYMBOL_CACHE_SIZE the size of the symbol lookup cache can be +# set using LOOKUP_CACHE_SIZE. This cache is used to resolve symbols given +# their name and scope. Since this can be an expensive process and often the +# same symbol appear multiple times in the code, doxygen keeps a cache of +# pre-resolved symbols. If the cache is too small doxygen will become slower. +# If the cache is too large, memory is wasted. The cache size is given by this +# formula: 2^(16+LOOKUP_CACHE_SIZE). The valid range is 0..9, the default is 0, +# corresponding to a cache size of 2^16 = 65536 symbols. + +LOOKUP_CACHE_SIZE = 0 + +#--------------------------------------------------------------------------- +# Build related configuration options +#--------------------------------------------------------------------------- + +# If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in +# documentation are documented, even if no documentation was available. +# Private class members and static file members will be hidden unless +# the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES + +EXTRACT_ALL = NO + +# If the EXTRACT_PRIVATE tag is set to YES all private members of a class +# will be included in the documentation. + +EXTRACT_PRIVATE = NO + +# If the EXTRACT_STATIC tag is set to YES all static members of a file +# will be included in the documentation. + +EXTRACT_STATIC = NO + +# If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) +# defined locally in source files will be included in the documentation. +# If set to NO only classes defined in header files are included. + +EXTRACT_LOCAL_CLASSES = YES + +# This flag is only useful for Objective-C code. When set to YES local +# methods, which are defined in the implementation section but not in +# the interface are included in the documentation. +# If set to NO (the default) only methods in the interface are included. + +EXTRACT_LOCAL_METHODS = NO + +# If this flag is set to YES, the members of anonymous namespaces will be +# extracted and appear in the documentation as a namespace called +# 'anonymous_namespace{file}', where file will be replaced with the base +# name of the file that contains the anonymous namespace. By default +# anonymous namespaces are hidden. + +EXTRACT_ANON_NSPACES = NO + +# If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all +# undocumented members of documented classes, files or namespaces. +# If set to NO (the default) these members will be included in the +# various overviews, but no documentation section is generated. +# This option has no effect if EXTRACT_ALL is enabled. + +HIDE_UNDOC_MEMBERS = NO + +# If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all +# undocumented classes that are normally visible in the class hierarchy. +# If set to NO (the default) these classes will be included in the various +# overviews. This option has no effect if EXTRACT_ALL is enabled. + +HIDE_UNDOC_CLASSES = NO + +# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all +# friend (class|struct|union) declarations. +# If set to NO (the default) these declarations will be included in the +# documentation. + +HIDE_FRIEND_COMPOUNDS = NO + +# If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any +# documentation blocks found inside the body of a function. +# If set to NO (the default) these blocks will be appended to the +# function's detailed documentation block. + +HIDE_IN_BODY_DOCS = NO + +# The INTERNAL_DOCS tag determines if documentation +# that is typed after a \internal command is included. If the tag is set +# to NO (the default) then the documentation will be excluded. +# Set it to YES to include the internal documentation. + +INTERNAL_DOCS = NO + +# If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate +# file names in lower-case letters. If set to YES upper-case letters are also +# allowed. This is useful if you have classes or files whose names only differ +# in case and if your file system supports case sensitive file names. Windows +# and Mac users are advised to set this option to NO. + +CASE_SENSE_NAMES = YES + +# If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen +# will show members with their full class and namespace scopes in the +# documentation. If set to YES the scope will be hidden. + +HIDE_SCOPE_NAMES = NO + +# If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen +# will put a list of the files that are included by a file in the documentation +# of that file. + +SHOW_INCLUDE_FILES = YES + +# If the FORCE_LOCAL_INCLUDES tag is set to YES then Doxygen +# will list include files with double quotes in the documentation +# rather than with sharp brackets. + +FORCE_LOCAL_INCLUDES = NO + +# If the INLINE_INFO tag is set to YES (the default) then a tag [inline] +# is inserted in the documentation for inline members. + +INLINE_INFO = YES + +# If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen +# will sort the (detailed) documentation of file and class members +# alphabetically by member name. If set to NO the members will appear in +# declaration order. + +SORT_MEMBER_DOCS = NO + +# If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the +# brief documentation of file, namespace and class members alphabetically +# by member name. If set to NO (the default) the members will appear in +# declaration order. + +SORT_BRIEF_DOCS = NO + +# If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen +# will sort the (brief and detailed) documentation of class members so that +# constructors and destructors are listed first. If set to NO (the default) +# the constructors will appear in the respective orders defined by +# SORT_MEMBER_DOCS and SORT_BRIEF_DOCS. +# This tag will be ignored for brief docs if SORT_BRIEF_DOCS is set to NO +# and ignored for detailed docs if SORT_MEMBER_DOCS is set to NO. + +SORT_MEMBERS_CTORS_1ST = NO + +# If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the +# hierarchy of group names into alphabetical order. If set to NO (the default) +# the group names will appear in their defined order. + +SORT_GROUP_NAMES = NO + +# If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be +# sorted by fully-qualified names, including namespaces. If set to +# NO (the default), the class list will be sorted only by class name, +# not including the namespace part. +# Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. +# Note: This option applies only to the class list, not to the +# alphabetical list. + +SORT_BY_SCOPE_NAME = NO + +# If the STRICT_PROTO_MATCHING option is enabled and doxygen fails to +# do proper type resolution of all parameters of a function it will reject a +# match between the prototype and the implementation of a member function even +# if there is only one candidate or it is obvious which candidate to choose +# by doing a simple string match. By disabling STRICT_PROTO_MATCHING doxygen +# will still accept a match between prototype and implementation in such cases. + +STRICT_PROTO_MATCHING = NO + +# The GENERATE_TODOLIST tag can be used to enable (YES) or +# disable (NO) the todo list. This list is created by putting \todo +# commands in the documentation. + +GENERATE_TODOLIST = YES + +# The GENERATE_TESTLIST tag can be used to enable (YES) or +# disable (NO) the test list. This list is created by putting \test +# commands in the documentation. + +GENERATE_TESTLIST = YES + +# The GENERATE_BUGLIST tag can be used to enable (YES) or +# disable (NO) the bug list. This list is created by putting \bug +# commands in the documentation. + +GENERATE_BUGLIST = YES + +# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or +# disable (NO) the deprecated list. This list is created by putting +# \deprecated commands in the documentation. + +GENERATE_DEPRECATEDLIST= YES + +# The ENABLED_SECTIONS tag can be used to enable conditional +# documentation sections, marked by \if sectionname ... \endif. + +ENABLED_SECTIONS = + +# The MAX_INITIALIZER_LINES tag determines the maximum number of lines +# the initial value of a variable or macro consists of for it to appear in +# the documentation. If the initializer consists of more lines than specified +# here it will be hidden. Use a value of 0 to hide initializers completely. +# The appearance of the initializer of individual variables and macros in the +# documentation can be controlled using \showinitializer or \hideinitializer +# command in the documentation regardless of this setting. + +MAX_INITIALIZER_LINES = 30 + +# Set the SHOW_USED_FILES tag to NO to disable the list of files generated +# at the bottom of the documentation of classes and structs. If set to YES the +# list will mention the files that were used to generate the documentation. + +SHOW_USED_FILES = YES + +# Set the SHOW_FILES tag to NO to disable the generation of the Files page. +# This will remove the Files entry from the Quick Index and from the +# Folder Tree View (if specified). The default is YES. + +SHOW_FILES = YES + +# Set the SHOW_NAMESPACES tag to NO to disable the generation of the +# Namespaces page. +# This will remove the Namespaces entry from the Quick Index +# and from the Folder Tree View (if specified). The default is YES. + +SHOW_NAMESPACES = YES + +# The FILE_VERSION_FILTER tag can be used to specify a program or script that +# doxygen should invoke to get the current version for each file (typically from +# the version control system). Doxygen will invoke the program by executing (via +# popen()) the command , where is the value of +# the FILE_VERSION_FILTER tag, and is the name of an input file +# provided by doxygen. Whatever the program writes to standard output +# is used as the file version. See the manual for examples. + +FILE_VERSION_FILTER = + +# The LAYOUT_FILE tag can be used to specify a layout file which will be parsed +# by doxygen. The layout file controls the global structure of the generated +# output files in an output format independent way. The create the layout file +# that represents doxygen's defaults, run doxygen with the -l option. +# You can optionally specify a file name after the option, if omitted +# DoxygenLayout.xml will be used as the name of the layout file. + +LAYOUT_FILE = + +# The CITE_BIB_FILES tag can be used to specify one or more bib files +# containing the references data. This must be a list of .bib files. The +# .bib extension is automatically appended if omitted. Using this command +# requires the bibtex tool to be installed. See also +# http://en.wikipedia.org/wiki/BibTeX for more info. For LaTeX the style +# of the bibliography can be controlled using LATEX_BIB_STYLE. To use this +# feature you need bibtex and perl available in the search path. + +CITE_BIB_FILES = + +#--------------------------------------------------------------------------- +# configuration options related to warning and progress messages +#--------------------------------------------------------------------------- + +# The QUIET tag can be used to turn on/off the messages that are generated +# by doxygen. Possible values are YES and NO. If left blank NO is used. + +QUIET = NO + +# The WARNINGS tag can be used to turn on/off the warning messages that are +# generated by doxygen. Possible values are YES and NO. If left blank +# NO is used. + +WARNINGS = YES + +# If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings +# for undocumented members. If EXTRACT_ALL is set to YES then this flag will +# automatically be disabled. + +WARN_IF_UNDOCUMENTED = YES + +# If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for +# potential errors in the documentation, such as not documenting some +# parameters in a documented function, or documenting parameters that +# don't exist or using markup commands wrongly. + +WARN_IF_DOC_ERROR = YES + +# The WARN_NO_PARAMDOC option can be enabled to get warnings for +# functions that are documented, but have no documentation for their parameters +# or return value. If set to NO (the default) doxygen will only warn about +# wrong or incomplete parameter documentation, but not about the absence of +# documentation. + +WARN_NO_PARAMDOC = YES + +# The WARN_FORMAT tag determines the format of the warning messages that +# doxygen can produce. The string should contain the $file, $line, and $text +# tags, which will be replaced by the file and line number from which the +# warning originated and the warning text. Optionally the format may contain +# $version, which will be replaced by the version of the file (if it could +# be obtained via FILE_VERSION_FILTER) + +WARN_FORMAT = "$file:$line: $text" + +# The WARN_LOGFILE tag can be used to specify a file to which warning +# and error messages should be written. If left blank the output is written +# to stderr. + +WARN_LOGFILE = + +#--------------------------------------------------------------------------- +# configuration options related to the input files +#--------------------------------------------------------------------------- + +# The INPUT tag can be used to specify the files and/or directories that contain +# documented source files. You may enter file names like "myfile.cpp" or +# directories like "/usr/src/myproject". Separate the files or directories +# with spaces. + +INPUT = @top_srcdir@/src/freesasa.h @top_srcdir@/src/example.c +INPUT += doxy_main.md +INPUT += README.md license.md +INPUT += @top_srcdir@/bindings/python/freesasa.pyx +USE_MDFILE_AS_MAINPAGE = doxy_main.md + +# This tag can be used to specify the character encoding of the source files +# that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is +# also the default input encoding. Doxygen uses libiconv (or the iconv built +# into libc) for the transcoding. See http://www.gnu.org/software/libiconv for +# the list of possible encodings. + +INPUT_ENCODING = UTF-8 + +# If the value of the INPUT tag contains directories, you can use the +# FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp +# and *.h) to filter out the source-files in the directories. If left +# blank the following patterns are tested: +# *.c *.cc *.cxx *.cpp *.c++ *.d *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh +# *.hxx *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm *.dox *.py +# *.f90 *.f *.for *.vhd *.vhdl + +FILE_PATTERNS = + +# The RECURSIVE tag can be used to turn specify whether or not subdirectories +# should be searched for input files as well. Possible values are YES and NO. +# If left blank NO is used. + +RECURSIVE = NO + +# The EXCLUDE tag can be used to specify files and/or directories that should be +# excluded from the INPUT source files. This way you can easily exclude a +# subdirectory from a directory tree whose root is specified with the INPUT tag. +# Note that relative paths are relative to the directory from which doxygen is +# run. + +EXCLUDE = + +# The EXCLUDE_SYMLINKS tag can be used to select whether or not files or +# directories that are symbolic links (a Unix file system feature) are excluded +# from the input. + +EXCLUDE_SYMLINKS = NO + +# If the value of the INPUT tag contains directories, you can use the +# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude +# certain files from those directories. Note that the wildcards are matched +# against the file with absolute path, so to exclude all test directories +# for example use the pattern */test/* + +EXCLUDE_PATTERNS = + +# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names +# (namespaces, classes, functions, etc.) that should be excluded from the +# output. The symbol name can be a fully qualified name, a word, or if the +# wildcard * is used, a substring. Examples: ANamespace, AClass, +# AClass::ANamespace, ANamespace::*Test + +EXCLUDE_SYMBOLS = + +# The EXAMPLE_PATH tag can be used to specify one or more files or +# directories that contain example code fragments that are included (see +# the \include command). + +EXAMPLE_PATH = + +# If the value of the EXAMPLE_PATH tag contains directories, you can use the +# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp +# and *.h) to filter out the source-files in the directories. If left +# blank all files are included. + +EXAMPLE_PATTERNS = + +# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be +# searched for input files to be used with the \include or \dontinclude +# commands irrespective of the value of the RECURSIVE tag. +# Possible values are YES and NO. If left blank NO is used. + +EXAMPLE_RECURSIVE = NO + +# The IMAGE_PATH tag can be used to specify one or more files or +# directories that contain image that are included in the documentation (see +# the \image command). + +IMAGE_PATH = + +# The INPUT_FILTER tag can be used to specify a program that doxygen should +# invoke to filter for each input file. Doxygen will invoke the filter program +# by executing (via popen()) the command , where +# is the value of the INPUT_FILTER tag, and is the name of an +# input file. Doxygen will then use the output that the filter program writes +# to standard output. +# If FILTER_PATTERNS is specified, this tag will be +# ignored. + +INPUT_FILTER = + +# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern +# basis. +# Doxygen will compare the file name with each pattern and apply the +# filter if there is a match. +# The filters are a list of the form: +# pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further +# info on how filters are used. If FILTER_PATTERNS is empty or if +# non of the patterns match the file name, INPUT_FILTER is applied. + +FILTER_PATTERNS = + +# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using +# INPUT_FILTER) will be used to filter the input files when producing source +# files to browse (i.e. when SOURCE_BROWSER is set to YES). + +FILTER_SOURCE_FILES = NO + +# The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file +# pattern. A pattern will override the setting for FILTER_PATTERN (if any) +# and it is also possible to disable source filtering for a specific pattern +# using *.ext= (so without naming a filter). This option only has effect when +# FILTER_SOURCE_FILES is enabled. + +FILTER_SOURCE_PATTERNS = + +#--------------------------------------------------------------------------- +# configuration options related to source browsing +#--------------------------------------------------------------------------- + +# If the SOURCE_BROWSER tag is set to YES then a list of source files will +# be generated. Documented entities will be cross-referenced with these sources. +# Note: To get rid of all source code in the generated output, make sure also +# VERBATIM_HEADERS is set to NO. + +SOURCE_BROWSER = YES + +# Setting the INLINE_SOURCES tag to YES will include the body +# of functions and classes directly in the documentation. + +INLINE_SOURCES = NO + +# Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct +# doxygen to hide any special comment blocks from generated source code +# fragments. Normal C and C++ comments will always remain visible. + +STRIP_CODE_COMMENTS = YES + +# If the REFERENCED_BY_RELATION tag is set to YES +# then for each documented function all documented +# functions referencing it will be listed. + +REFERENCED_BY_RELATION = NO + +# If the REFERENCES_RELATION tag is set to YES +# then for each documented function all documented entities +# called/used by that function will be listed. + +REFERENCES_RELATION = NO + +# If the REFERENCES_LINK_SOURCE tag is set to YES (the default) +# and SOURCE_BROWSER tag is set to YES, then the hyperlinks from +# functions in REFERENCES_RELATION and REFERENCED_BY_RELATION lists will +# link to the source code. +# Otherwise they will link to the documentation. + +REFERENCES_LINK_SOURCE = YES + +# If the USE_HTAGS tag is set to YES then the references to source code +# will point to the HTML generated by the htags(1) tool instead of doxygen +# built-in source browser. The htags tool is part of GNU's global source +# tagging system (see http://www.gnu.org/software/global/global.html). You +# will need version 4.8.6 or higher. + +USE_HTAGS = NO + +# If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen +# will generate a verbatim copy of the header file for each class for +# which an include is specified. Set to NO to disable this. + +VERBATIM_HEADERS = YES + +#--------------------------------------------------------------------------- +# configuration options related to the alphabetical class index +#--------------------------------------------------------------------------- + +# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index +# of all compounds will be generated. Enable this if the project +# contains a lot of classes, structs, unions or interfaces. + +ALPHABETICAL_INDEX = YES + +# If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then +# the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns +# in which this list will be split (can be a number in the range [1..20]) + +COLS_IN_ALPHA_INDEX = 5 + +# In case all classes in a project start with a common prefix, all +# classes will be put under the same header in the alphabetical index. +# The IGNORE_PREFIX tag can be used to specify one or more prefixes that +# should be ignored while generating the index headers. + +IGNORE_PREFIX = + +#--------------------------------------------------------------------------- +# configuration options related to the HTML output +#--------------------------------------------------------------------------- + +# If the GENERATE_HTML tag is set to YES (the default) Doxygen will +# generate HTML output. + +GENERATE_HTML = YES + +# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. +# If a relative path is entered the value of OUTPUT_DIRECTORY will be +# put in front of it. If left blank `html' will be used as the default path. + +HTML_OUTPUT = . + +# The HTML_FILE_EXTENSION tag can be used to specify the file extension for +# each generated HTML page (for example: .htm,.php,.asp). If it is left blank +# doxygen will generate files with .html extension. + +HTML_FILE_EXTENSION = .html + +# The HTML_HEADER tag can be used to specify a personal HTML header for +# each generated HTML page. If it is left blank doxygen will generate a +# standard header. Note that when using a custom header you are responsible +# for the proper inclusion of any scripts and style sheets that doxygen +# needs, which is dependent on the configuration options used. +# It is advised to generate a default header using "doxygen -w html +# header.html footer.html stylesheet.css YourConfigFile" and then modify +# that header. Note that the header is subject to change so you typically +# have to redo this when upgrading to a newer version of doxygen or when +# changing the value of configuration settings such as GENERATE_TREEVIEW! + +HTML_HEADER = doxygen-header.html + +# The HTML_FOOTER tag can be used to specify a personal HTML footer for +# each generated HTML page. If it is left blank doxygen will generate a +# standard footer. + +HTML_FOOTER = doxygen-footer.html + +# The HTML_STYLESHEET tag can be used to specify a user-defined cascading +# style sheet that is used by each HTML page. It can be used to +# fine-tune the look of the HTML output. If the tag is left blank doxygen +# will generate a default style sheet. Note that doxygen will try to copy +# the style sheet file to the HTML output directory, so don't put your own +# style sheet in the HTML output directory as well, or it will be erased! + +HTML_STYLESHEET = + +# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or +# other source files which should be copied to the HTML output directory. Note +# that these files will be copied to the base HTML output directory. Use the +# $relpath$ marker in the HTML_HEADER and/or HTML_FOOTER files to load these +# files. In the HTML_STYLESHEET file, use the file name only. Also note that +# the files will be copied as-is; there are no commands or markers available. + +HTML_EXTRA_FILES = + +# The HTML_COLORSTYLE_HUE tag controls the color of the HTML output. +# Doxygen will adjust the colors in the style sheet and background images +# according to this color. Hue is specified as an angle on a colorwheel, +# see http://en.wikipedia.org/wiki/Hue for more information. +# For instance the value 0 represents red, 60 is yellow, 120 is green, +# 180 is cyan, 240 is blue, 300 purple, and 360 is red again. +# The allowed range is 0 to 359. + +HTML_COLORSTYLE_HUE = 220 + +# The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of +# the colors in the HTML output. For a value of 0 the output will use +# grayscales only. A value of 255 will produce the most vivid colors. + +HTML_COLORSTYLE_SAT = 100 + +# The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to +# the luminance component of the colors in the HTML output. Values below +# 100 gradually make the output lighter, whereas values above 100 make +# the output darker. The value divided by 100 is the actual gamma applied, +# so 80 represents a gamma of 0.8, The value 220 represents a gamma of 2.2, +# and 100 does not change the gamma. + +HTML_COLORSTYLE_GAMMA = 80 + +# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML +# page will contain the date and time when the page was generated. Setting +# this to NO can help when comparing the output of multiple runs. + +HTML_TIMESTAMP = YES + +# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML +# documentation will contain sections that can be hidden and shown after the +# page has loaded. For this to work a browser that supports +# JavaScript and DHTML is required (for instance Mozilla 1.0+, Firefox +# Netscape 6.0+, Internet explorer 5.0+, Konqueror, or Safari). + +HTML_DYNAMIC_SECTIONS = NO + +# If the GENERATE_DOCSET tag is set to YES, additional index files +# will be generated that can be used as input for Apple's Xcode 3 +# integrated development environment, introduced with OSX 10.5 (Leopard). +# To create a documentation set, doxygen will generate a Makefile in the +# HTML output directory. Running make will produce the docset in that +# directory and running "make install" will install the docset in +# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find +# it at startup. +# See http://developer.apple.com/tools/creatingdocsetswithdoxygen.html +# for more information. + +GENERATE_DOCSET = NO + +# When GENERATE_DOCSET tag is set to YES, this tag determines the name of the +# feed. A documentation feed provides an umbrella under which multiple +# documentation sets from a single provider (such as a company or product suite) +# can be grouped. + +DOCSET_FEEDNAME = "Doxygen generated docs" + +# When GENERATE_DOCSET tag is set to YES, this tag specifies a string that +# should uniquely identify the documentation set bundle. This should be a +# reverse domain-name style string, e.g. com.mycompany.MyDocSet. Doxygen +# will append .docset to the name. + +DOCSET_BUNDLE_ID = org.doxygen.Project + +# When GENERATE_PUBLISHER_ID tag specifies a string that should uniquely identify +# the documentation publisher. This should be a reverse domain-name style +# string, e.g. com.mycompany.MyDocSet.documentation. + +DOCSET_PUBLISHER_ID = org.doxygen.Publisher + +# The GENERATE_PUBLISHER_NAME tag identifies the documentation publisher. + +DOCSET_PUBLISHER_NAME = Publisher + +# If the GENERATE_HTMLHELP tag is set to YES, additional index files +# will be generated that can be used as input for tools like the +# Microsoft HTML help workshop to generate a compiled HTML help file (.chm) +# of the generated HTML documentation. + +GENERATE_HTMLHELP = NO + +# If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can +# be used to specify the file name of the resulting .chm file. You +# can add a path in front of the file if the result should not be +# written to the html output directory. + +CHM_FILE = + +# If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can +# be used to specify the location (absolute path including file name) of +# the HTML help compiler (hhc.exe). If non-empty doxygen will try to run +# the HTML help compiler on the generated index.hhp. + +HHC_LOCATION = + +# If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag +# controls if a separate .chi index file is generated (YES) or that +# it should be included in the master .chm file (NO). + +GENERATE_CHI = NO + +# If the GENERATE_HTMLHELP tag is set to YES, the CHM_INDEX_ENCODING +# is used to encode HtmlHelp index (hhk), content (hhc) and project file +# content. + +CHM_INDEX_ENCODING = + +# If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag +# controls whether a binary table of contents is generated (YES) or a +# normal table of contents (NO) in the .chm file. + +BINARY_TOC = NO + +# The TOC_EXPAND flag can be set to YES to add extra items for group members +# to the contents of the HTML help documentation and to the tree view. + +TOC_EXPAND = NO + +# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and +# QHP_VIRTUAL_FOLDER are set, an additional index file will be generated +# that can be used as input for Qt's qhelpgenerator to generate a +# Qt Compressed Help (.qch) of the generated HTML documentation. + +GENERATE_QHP = NO + +# If the QHG_LOCATION tag is specified, the QCH_FILE tag can +# be used to specify the file name of the resulting .qch file. +# The path specified is relative to the HTML output folder. + +QCH_FILE = + +# The QHP_NAMESPACE tag specifies the namespace to use when generating +# Qt Help Project output. For more information please see +# http://doc.trolltech.com/qthelpproject.html#namespace + +QHP_NAMESPACE = org.doxygen.Project + +# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating +# Qt Help Project output. For more information please see +# http://doc.trolltech.com/qthelpproject.html#virtual-folders + +QHP_VIRTUAL_FOLDER = doc + +# If QHP_CUST_FILTER_NAME is set, it specifies the name of a custom filter to +# add. For more information please see +# http://doc.trolltech.com/qthelpproject.html#custom-filters + +QHP_CUST_FILTER_NAME = + +# The QHP_CUST_FILT_ATTRS tag specifies the list of the attributes of the +# custom filter to add. For more information please see +# +# Qt Help Project / Custom Filters. + +QHP_CUST_FILTER_ATTRS = + +# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this +# project's +# filter section matches. +# +# Qt Help Project / Filter Attributes. + +QHP_SECT_FILTER_ATTRS = + +# If the GENERATE_QHP tag is set to YES, the QHG_LOCATION tag can +# be used to specify the location of Qt's qhelpgenerator. +# If non-empty doxygen will try to run qhelpgenerator on the generated +# .qhp file. + +QHG_LOCATION = + +# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files +# will be generated, which together with the HTML files, form an Eclipse help +# plugin. To install this plugin and make it available under the help contents +# menu in Eclipse, the contents of the directory containing the HTML and XML +# files needs to be copied into the plugins directory of eclipse. The name of +# the directory within the plugins directory should be the same as +# the ECLIPSE_DOC_ID value. After copying Eclipse needs to be restarted before +# the help appears. + +GENERATE_ECLIPSEHELP = NO + +# A unique identifier for the eclipse help plugin. When installing the plugin +# the directory name containing the HTML and XML files should also have +# this name. + +ECLIPSE_DOC_ID = org.doxygen.Project + +# The DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs) +# at top of each HTML page. The value NO (the default) enables the index and +# the value YES disables it. Since the tabs have the same information as the +# navigation tree you can set this option to NO if you already set +# GENERATE_TREEVIEW to YES. + +DISABLE_INDEX = NO + +# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index +# structure should be generated to display hierarchical information. +# If the tag value is set to YES, a side panel will be generated +# containing a tree-like index structure (just like the one that +# is generated for HTML Help). For this to work a browser that supports +# JavaScript, DHTML, CSS and frames is required (i.e. any modern browser). +# Windows users are probably better off using the HTML help feature. +# Since the tree basically has the same information as the tab index you +# could consider to set DISABLE_INDEX to NO when enabling this option. + +GENERATE_TREEVIEW = NO + +# The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values +# (range [0,1..20]) that doxygen will group on one line in the generated HTML +# documentation. Note that a value of 0 will completely suppress the enum +# values from appearing in the overview section. + +ENUM_VALUES_PER_LINE = 4 + +# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be +# used to set the initial width (in pixels) of the frame in which the tree +# is shown. + +TREEVIEW_WIDTH = 250 + +# When the EXT_LINKS_IN_WINDOW option is set to YES doxygen will open +# links to external symbols imported via tag files in a separate window. + +EXT_LINKS_IN_WINDOW = NO + +# Use this tag to change the font size of Latex formulas included +# as images in the HTML documentation. The default is 10. Note that +# when you change the font size after a successful doxygen run you need +# to manually remove any form_*.png images from the HTML output directory +# to force them to be regenerated. + +FORMULA_FONTSIZE = 10 + +# Use the FORMULA_TRANPARENT tag to determine whether or not the images +# generated for formulas are transparent PNGs. Transparent PNGs are +# not supported properly for IE 6.0, but are supported on all modern browsers. +# Note that when changing this option you need to delete any form_*.png files +# in the HTML output before the changes have effect. + +FORMULA_TRANSPARENT = YES + +# Enable the USE_MATHJAX option to render LaTeX formulas using MathJax +# (see http://www.mathjax.org) which uses client side Javascript for the +# rendering instead of using prerendered bitmaps. Use this if you do not +# have LaTeX installed or if you want to formulas look prettier in the HTML +# output. When enabled you also need to install MathJax separately and +# configure the path to it using the MATHJAX_RELPATH option. + +USE_MATHJAX = YES + +# When MathJax is enabled you need to specify the location relative to the +# HTML output directory using the MATHJAX_RELPATH option. The destination +# directory should contain the MathJax.js script. For instance, if the mathjax +# directory is located at the same level as the HTML output directory, then +# MATHJAX_RELPATH should be ../mathjax. The default value points to the +# mathjax.org site, so you can quickly see the result without installing +# MathJax, but it is strongly recommended to install a local copy of MathJax +# before deployment. + +MATHJAX_RELPATH = https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML + +# The MATHJAX_EXTENSIONS tag can be used to specify one or MathJax extension +# names that should be enabled during MathJax rendering. + +MATHJAX_EXTENSIONS = + +# When the SEARCHENGINE tag is enabled doxygen will generate a search box +# for the HTML output. The underlying search engine uses javascript +# and DHTML and should work on any modern browser. Note that when using +# HTML help (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets +# (GENERATE_DOCSET) there is already a search function so this one should +# typically be disabled. For large projects the javascript based search engine +# can be slow, then enabling SERVER_BASED_SEARCH may provide a better solution. + +SEARCHENGINE = YES + +# When the SERVER_BASED_SEARCH tag is enabled the search engine will be +# implemented using a PHP enabled web server instead of at the web client +# using Javascript. Doxygen will generate the search PHP script and index +# file to put on the web server. The advantage of the server +# based approach is that it scales better to large projects and allows +# full text search. The disadvantages are that it is more difficult to setup +# and does not have live searching capabilities. + +SERVER_BASED_SEARCH = NO + +#--------------------------------------------------------------------------- +# configuration options related to the LaTeX output +#--------------------------------------------------------------------------- + +# If the GENERATE_LATEX tag is set to YES (the default) Doxygen will +# generate Latex output. + +GENERATE_LATEX = NO + +# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. +# If a relative path is entered the value of OUTPUT_DIRECTORY will be +# put in front of it. If left blank `latex' will be used as the default path. + +LATEX_OUTPUT = latex + +# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be +# invoked. If left blank `latex' will be used as the default command name. +# Note that when enabling USE_PDFLATEX this option is only used for +# generating bitmaps for formulas in the HTML output, but not in the +# Makefile that is written to the output directory. + +LATEX_CMD_NAME = latex + +# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to +# generate index for LaTeX. If left blank `makeindex' will be used as the +# default command name. + +MAKEINDEX_CMD_NAME = makeindex + +# If the COMPACT_LATEX tag is set to YES Doxygen generates more compact +# LaTeX documents. This may be useful for small projects and may help to +# save some trees in general. + +COMPACT_LATEX = NO + +# The PAPER_TYPE tag can be used to set the paper type that is used +# by the printer. Possible values are: a4, letter, legal and +# executive. If left blank a4wide will be used. + +PAPER_TYPE = a4 + +# The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX +# packages that should be included in the LaTeX output. + +EXTRA_PACKAGES = + +# The LATEX_HEADER tag can be used to specify a personal LaTeX header for +# the generated latex document. The header should contain everything until +# the first chapter. If it is left blank doxygen will generate a +# standard header. Notice: only use this tag if you know what you are doing! + +LATEX_HEADER = + +# The LATEX_FOOTER tag can be used to specify a personal LaTeX footer for +# the generated latex document. The footer should contain everything after +# the last chapter. If it is left blank doxygen will generate a +# standard footer. Notice: only use this tag if you know what you are doing! + +LATEX_FOOTER = + +# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated +# is prepared for conversion to pdf (using ps2pdf). The pdf file will +# contain links (just like the HTML output) instead of page references +# This makes the output suitable for online browsing using a pdf viewer. + +PDF_HYPERLINKS = YES + +# If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of +# plain latex in the generated Makefile. Set this option to YES to get a +# higher quality PDF documentation. + +USE_PDFLATEX = YES + +# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. +# command to the generated LaTeX files. This will instruct LaTeX to keep +# running if errors occur, instead of asking the user for help. +# This option is also used when generating formulas in HTML. + +LATEX_BATCHMODE = NO + +# If LATEX_HIDE_INDICES is set to YES then doxygen will not +# include the index chapters (such as File Index, Compound Index, etc.) +# in the output. + +LATEX_HIDE_INDICES = NO + +# If LATEX_SOURCE_CODE is set to YES then doxygen will include +# source code with syntax highlighting in the LaTeX output. +# Note that which sources are shown also depends on other settings +# such as SOURCE_BROWSER. + +LATEX_SOURCE_CODE = NO + +# The LATEX_BIB_STYLE tag can be used to specify the style to use for the +# bibliography, e.g. plainnat, or ieeetr. The default style is "plain". See +# http://en.wikipedia.org/wiki/BibTeX for more info. + +LATEX_BIB_STYLE = plain + +#--------------------------------------------------------------------------- +# configuration options related to the RTF output +#--------------------------------------------------------------------------- + +# If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output +# The RTF output is optimized for Word 97 and may not look very pretty with +# other RTF readers or editors. + +GENERATE_RTF = NO + +# The RTF_OUTPUT tag is used to specify where the RTF docs will be put. +# If a relative path is entered the value of OUTPUT_DIRECTORY will be +# put in front of it. If left blank `rtf' will be used as the default path. + +RTF_OUTPUT = rtf + +# If the COMPACT_RTF tag is set to YES Doxygen generates more compact +# RTF documents. This may be useful for small projects and may help to +# save some trees in general. + +COMPACT_RTF = NO + +# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated +# will contain hyperlink fields. The RTF file will +# contain links (just like the HTML output) instead of page references. +# This makes the output suitable for online browsing using WORD or other +# programs which support those fields. +# Note: wordpad (write) and others do not support links. + +RTF_HYPERLINKS = NO + +# Load style sheet definitions from file. Syntax is similar to doxygen's +# config file, i.e. a series of assignments. You only have to provide +# replacements, missing definitions are set to their default value. + +RTF_STYLESHEET_FILE = + +# Set optional variables used in the generation of an rtf document. +# Syntax is similar to doxygen's config file. + +RTF_EXTENSIONS_FILE = + +#--------------------------------------------------------------------------- +# configuration options related to the man page output +#--------------------------------------------------------------------------- + +# If the GENERATE_MAN tag is set to YES (the default) Doxygen will +# generate man pages + +GENERATE_MAN = NO + +# The MAN_OUTPUT tag is used to specify where the man pages will be put. +# If a relative path is entered the value of OUTPUT_DIRECTORY will be +# put in front of it. If left blank `man' will be used as the default path. + +MAN_OUTPUT = man + +# The MAN_EXTENSION tag determines the extension that is added to +# the generated man pages (default is the subroutine's section .3) + +MAN_EXTENSION = .3 + +# If the MAN_LINKS tag is set to YES and Doxygen generates man output, +# then it will generate one additional man file for each entity +# documented in the real man page(s). These additional files +# only source the real man page, but without them the man command +# would be unable to find the correct page. The default is NO. + +MAN_LINKS = NO + +#--------------------------------------------------------------------------- +# configuration options related to the XML output +#--------------------------------------------------------------------------- + +# If the GENERATE_XML tag is set to YES Doxygen will +# generate an XML file that captures the structure of +# the code including all documentation. + +GENERATE_XML = NO + +# The XML_OUTPUT tag is used to specify where the XML pages will be put. +# If a relative path is entered the value of OUTPUT_DIRECTORY will be +# put in front of it. If left blank `xml' will be used as the default path. + +XML_OUTPUT = xml + +# If the XML_PROGRAMLISTING tag is set to YES Doxygen will +# dump the program listings (including syntax highlighting +# and cross-referencing information) to the XML output. Note that +# enabling this will significantly increase the size of the XML output. + +XML_PROGRAMLISTING = YES + +#--------------------------------------------------------------------------- +# configuration options for the AutoGen Definitions output +#--------------------------------------------------------------------------- + +# If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will +# generate an AutoGen Definitions (see autogen.sf.net) file +# that captures the structure of the code including all +# documentation. Note that this feature is still experimental +# and incomplete at the moment. + +GENERATE_AUTOGEN_DEF = NO + +#--------------------------------------------------------------------------- +# configuration options related to the Perl module output +#--------------------------------------------------------------------------- + +# If the GENERATE_PERLMOD tag is set to YES Doxygen will +# generate a Perl module file that captures the structure of +# the code including all documentation. Note that this +# feature is still experimental and incomplete at the +# moment. + +GENERATE_PERLMOD = NO + +# If the PERLMOD_LATEX tag is set to YES Doxygen will generate +# the necessary Makefile rules, Perl scripts and LaTeX code to be able +# to generate PDF and DVI output from the Perl module output. + +PERLMOD_LATEX = NO + +# If the PERLMOD_PRETTY tag is set to YES the Perl module output will be +# nicely formatted so it can be parsed by a human reader. +# This is useful +# if you want to understand what is going on. +# On the other hand, if this +# tag is set to NO the size of the Perl module output will be much smaller +# and Perl will parse it just the same. + +PERLMOD_PRETTY = YES + +# The names of the make variables in the generated doxyrules.make file +# are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. +# This is useful so different doxyrules.make files included by the same +# Makefile don't overwrite each other's variables. + +PERLMOD_MAKEVAR_PREFIX = + +#--------------------------------------------------------------------------- +# Configuration options related to the preprocessor +#--------------------------------------------------------------------------- + +# If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will +# evaluate all C-preprocessor directives found in the sources and include +# files. + +ENABLE_PREPROCESSING = YES + +# If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro +# names in the source code. If set to NO (the default) only conditional +# compilation will be performed. Macro expansion can be done in a controlled +# way by setting EXPAND_ONLY_PREDEF to YES. + +MACRO_EXPANSION = NO + +# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES +# then the macro expansion is limited to the macros specified with the +# PREDEFINED and EXPAND_AS_DEFINED tags. + +EXPAND_ONLY_PREDEF = NO + +# If the SEARCH_INCLUDES tag is set to YES (the default) the includes files +# pointed to by INCLUDE_PATH will be searched when a #include is found. + +SEARCH_INCLUDES = YES + +# The INCLUDE_PATH tag can be used to specify one or more directories that +# contain include files that are not input files but should be processed by +# the preprocessor. + +INCLUDE_PATH = + +# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard +# patterns (like *.h and *.hpp) to filter out the header-files in the +# directories. If left blank, the patterns specified with FILE_PATTERNS will +# be used. + +INCLUDE_FILE_PATTERNS = + +# The PREDEFINED tag can be used to specify one or more macro names that +# are defined before the preprocessor is started (similar to the -D option of +# gcc). The argument of the tag is a list of macros of the form: name +# or name=definition (no spaces). If the definition and the = are +# omitted =1 is assumed. To prevent a macro definition from being +# undefined via #undef or recursively expanded use the := operator +# instead of the = operator. + +PREDEFINED = + +# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then +# this tag can be used to specify a list of macro names that should be expanded. +# The macro definition that is found in the sources will be used. +# Use the PREDEFINED tag if you want to use a different macro definition that +# overrules the definition found in the source code. + +EXPAND_AS_DEFINED = + +# If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then +# doxygen's preprocessor will remove all references to function-like macros +# that are alone on a line, have an all uppercase name, and do not end with a +# semicolon, because these will confuse the parser if not removed. + +SKIP_FUNCTION_MACROS = YES + +#--------------------------------------------------------------------------- +# Configuration::additions related to external references +#--------------------------------------------------------------------------- + +# The TAGFILES option can be used to specify one or more tagfiles. +# Optionally an initial location of the external documentation +# can be added for each tagfile. The format of a tag file without +# this location is as follows: +# +# TAGFILES = file1 file2 ... +# Adding location for the tag files is done as follows: +# +# TAGFILES = file1=loc1 "file2 = loc2" ... +# where "loc1" and "loc2" can be relative or absolute paths or +# URLs. If a location is present for each tag, the installdox tool +# does not have to be run to correct the links. +# Note that each tag file must have a unique name +# (where the name does NOT include the path) +# If a tag file is not located in the directory in which doxygen +# is run, you must also specify the path to the tagfile here. + +TAGFILES = + +# When a file name is specified after GENERATE_TAGFILE, doxygen will create +# a tag file that is based on the input files it reads. + +GENERATE_TAGFILE = + +# If the ALLEXTERNALS tag is set to YES all external classes will be listed +# in the class index. If set to NO only the inherited external classes +# will be listed. + +ALLEXTERNALS = NO + +# If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed +# in the modules index. If set to NO, only the current project's groups will +# be listed. + +EXTERNAL_GROUPS = YES + +# The PERL_PATH should be the absolute path and name of the perl script +# interpreter (i.e. the result of `which perl'). + +PERL_PATH = /usr/bin/perl + +#--------------------------------------------------------------------------- +# Configuration options related to the dot tool +#--------------------------------------------------------------------------- + +# If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will +# generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base +# or super classes. Setting the tag to NO turns the diagrams off. Note that +# this option also works with HAVE_DOT disabled, but it is recommended to +# install and use dot, since it yields more powerful graphs. + +CLASS_DIAGRAMS = YES + +# You can define message sequence charts within doxygen comments using the \msc +# command. Doxygen will then run the mscgen tool (see +# http://www.mcternan.me.uk/mscgen/) to produce the chart and insert it in the +# documentation. The MSCGEN_PATH tag allows you to specify the directory where +# the mscgen tool resides. If left empty the tool is assumed to be found in the +# default search path. + +MSCGEN_PATH = + +# If set to YES, the inheritance and collaboration graphs will hide +# inheritance and usage relations if the target is undocumented +# or is not a class. + +HIDE_UNDOC_RELATIONS = YES + +# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is +# available from the path. This tool is part of Graphviz, a graph visualization +# toolkit from AT&T and Lucent Bell Labs. The other options in this section +# have no effect if this option is set to NO (the default) + +HAVE_DOT = NO + +# The DOT_NUM_THREADS specifies the number of dot invocations doxygen is +# allowed to run in parallel. When set to 0 (the default) doxygen will +# base this on the number of processors available in the system. You can set it +# explicitly to a value larger than 0 to get control over the balance +# between CPU load and processing speed. + +DOT_NUM_THREADS = 0 + +# By default doxygen will use the Helvetica font for all dot files that +# doxygen generates. When you want a differently looking font you can specify +# the font name using DOT_FONTNAME. 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then mkdir html; fi +@HAVE_DOXYGEN_TRUE@ @if [ ! -d "html/fig/" ]; then mkdir html/fig; fi +@HAVE_DOXYGEN_TRUE@ cp fig/* html/fig/ +@HAVE_DOXYGEN_TRUE@ $(DOXYGEN) Doxyfile +@HAVE_DOXYGEN_TRUE@ echo Timestamp > doxyfile.stamp + +@HAVE_DOXYGEN_TRUE@doxygen: doxyfile.stamp + +@HAVE_DOXYGEN_TRUE@all-local: doxyfile.stamp + +@HAVE_DOXYGEN_FALSE@doxygen: +@HAVE_DOXYGEN_FALSE@ @echo Doxygen disabled, run configure-script with option --enable-doxygen to enable + +clean-local: + rm -f *.log *~ + rm -rf html/doxygen + rm -rf html/fig + +# Tell versions [3.59,3.63) of GNU make to not export all variables. +# Otherwise a system limit (for SysV at least) may be exceeded. +.NOEXPORT: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/README.md b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/README.md new file mode 100644 index 0000000000000000000000000000000000000000..868b83d103bd7de60ea25ddc3e416aaec2af4f6a --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/README.md @@ -0,0 +1,136 @@ +FreeSASA +======== + +[![DOI](https://zenodo.org/badge/18467/mittinatten/freesasa.svg)](https://zenodo.org/badge/latestdoi/18467/mittinatten/freesasa) +[![Build Status](https://travis-ci.org/mittinatten/freesasa.svg?branch=master)](https://travis-ci.org/mittinatten/freesasa) +[![Coverage Status](https://coveralls.io/repos/github/mittinatten/freesasa/badge.svg?branch=master)](https://coveralls.io/github/mittinatten/freesasa?branch=master) + +C-library for calculating Solvent Accessible Surface Areas. + +License: MIT (see file LICENSE). Copyright: Simon Mitternacht 2013-2016. + +FreeSASA is a C library and command line tool for calculating Solvent +Accessible Surface Area (SASA) of biomolecules. It is designed to be +simple to use with defaults, but allows customization of all +parameters of the calculation and provides a few different tools to +analyze the results. Python bindings are also included in the +repository. + +By default Lee & Richards' algorithm is used, but Shrake & Rupley's is +also available. Both can be parameterized to arbitrary precision, and +for high resolution versions of the algorithms, the calculations give +identical results. + +FreeSASA assigns a radius and a class to each atom. The atomic radii +are by default the _ProtOr_ radii defined by Tsai et +al. ([JMB 1999, 290: 253](http://www.ncbi.nlm.nih.gov/pubmed/10388571)) +for standard amino acids and nucleic acids, and the van der Waals +radius of the element for other atoms. Each atom is also classified as +either polar or apolar. + +Users can provide their own atomic radii and classifications via +configuration files. The input format for configuration files is +described in the +[online documentation](http://freesasa.github.io/doxygen/Config-file.html), +and the `share/` directory contains some sample configurations, +including one for the NACCESS parameters +([Hubbard & Thornton 1993](http://www.bioinf.manchester.ac.uk/naccess/)). + +Version 2.0 adds some new features and breaks a few parts of the +interface from 1.x (mainly the API), see CHANGELOG.md for detailed +information. + +Building and installing +------------------------ + +FreeSASA can be compiled and installed using the following + + ./configure + make && make install + +NB: If the source is downloaded from the git repository the +configure-script needs to be set up first using `autoreconf -i`. Users +who don't have autotools installed, can download a tarball that +includes the autogenerated scripts from http://freesasa.github.io/ or +from the latest +[GitHub-release](https://github.com/mittinatten/freesasa/releases). + +The above commands build and install the command line tool `freesasa` +(built in `src/`), the command + + freesasa -h + +gives an overview of options. To run a calculation from PDB-file input +using the defaults, simply type + + freesasa + +In addition, `make install` installs the header `freesasa.h` and the +library `libfreesasa`. If the configure script is called with the +option `--enable-python-bindings`, the Python module is also built and +installed. + +The configuration can be changed with these options: +* `--enable-python-bindings` builds Python bindings, requires Cython + 0.21 or higher. On some platforms the C library needs to be + compiled with `CFLAGS=-fPIC` to allow it to be linked to the + Python module. +* `--with-python=` specifies which python binary to use +* `--disable-json` build without support for JSON output. +* `--disable-xml` build without support for XML output. +* `--disable-threads` build without multithreaded calculations +* `--enable-doxygen` activates building of Doxygen documentation + +For developers: +* `--enable-check` enables unit-testing using the Check framework +* `--enable-gcov` adds compiler flags for measuring coverage of tests + using gcov +* `--enable-parser-generator` rebuild parser/lexer source from + Flex/Bison sources (the autogenerated code is included in the + repository, so no need to do this if you are not going to change + the parser). + +Documentation +------------- + +Enabling Doxygen builds a [full reference +manual](http://freesasa.github.io/doxygen/), documenting both CLI and +API in the folder `doc/html/doxygen/`, also available on the web at +http://freesasa.github.io/. + +After building the package, calling + + freesasa -h + +explains how the commandline tool can be used. + +Compatibility and dependencies +------------------------------ + +The program has been tested successfully with several versions of GNU +C Compiler and Clang/LLVM. The library can be built using only +standard C and GNU libraries. The standard build depends on +[json-c](https://github.com/json-c/json-c) and +[libxml2](http://xmlsoft.org/). These can be disabled by configuring +with `--disable-json` and `--disable-xml` respectively. + +Developers who want to do testing need to install the Check unit +testing framework. Building the full reference manual requires Doxygen +(version > 1.8.8). Building the Python bindings requires +Cython. Changing the selection parser and lexer requires Flex and +Bison. These build options, which add extra dependencies, are disabled +by default to simplify installation for users only interested in the +command line tool and and/or C Library. + +Citing FreeSASA +--------------- + +FreeSASA can be cited using the following publication + +* Simon Mitternacht (2016) FreeSASA: An open source C library for + solvent accessible surface area calculations. _F1000Research_ + 5:189. (doi: + [10.12688/f1000research.7931.1](http://dx.doi.org/10.12688/f1000research.7931.1)) + +The [DOI numbers from Zenodo](https://zenodo.org/badge/latestdoi/18467/mittinatten/freesasa) +can be used to cite a specific version of FreeSASA. diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/doxy_main.md b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/doxy_main.md new file mode 100644 index 0000000000000000000000000000000000000000..b5d75ec409630fb238622992fd3b1a4d2421e13d --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/doxy_main.md @@ -0,0 +1,1051 @@ +FreeSASA +======== + +These pages document the + + - @ref CLI + - @ref API "FreeSASA C API" + - @ref Python "FreeSASA Python interface" + - @ref Config-file + - @ref Selection + - @ref Geometry + +The library is released under the [MIT license](license.md). + +Installation instructions can be found in the [README](README.md) file. + +@page CLI Command-line Interface + +Building FreeSASA creates the binary `freesasa`, which is installed by +`make install`. Calling + + $ freesasa -h + +displays a help message listing all options. The following text +explains how to use most of them. + +@section CLI-Default Run using defaults + +In the following we will use the RNA/protein complex PDB structure +3WBM as an example. It has four protein chains A, B, C and D, and two +RNA strands X and Y. To run a simple SASA calculation using default +parameters, simply type: + + $ freesasa 3wbm.pdb + +This generates the following output + + ## FreeSASA 2.0 ## + + PARAMETERS + algorithm : Lee & Richards + probe-radius : 1.400 + threads : 2 + slices : 20 + + INPUT + source : 3wbm.pdb + chains : ABCDXY + atoms : 3714 + + RESULTS (A^2) + Total : 25190.77 + Apolar : 11552.38 + Polar : 13638.39 + CHAIN A : 3785.49 + CHAIN B : 4342.33 + CHAIN C : 3961.12 + CHAIN D : 4904.30 + CHAIN X : 4156.46 + CHAIN Y : 4041.08 + +The results are all in the unit Ångström-squared. + +@section parameters Changing parameters + +If higher precision is needed, the command + + $ freesasa -n 100 3wbm.pdb + +specifies that the calculation should use 100 slices per atom instead of +the default 20. The command + + $ freesasa --shrake-rupley -n 200 --probe-radius 1.2 --n-threads 4 3wbm.pdb + +instead calculates the SASA using Shrake & Rupley's algorithm with 200 +test points, a probe radius of 1.2 Å, using 4 parallel threads to +speed things up. + +If the user wants to use their own atomic radii the command + + $ freesasa --config-file 3wbm.pdb + +Reads a configuration from a file and uses it to assign atomic +radii. The program will halt if it encounters atoms in the PDB input +that are not present in the configuration. See @ref Config-file for +instructions how to write a configuration. + +To use the atomic radii from NACCESS call + + $ freesasa --radii=naccess 3wbm.pdb + +Another way to specify a custom set of atomic radii is to store them as +occupancies in the input PDB file + + $ freesasa --radius-from-occupancy 3wbm.pdb + +This option allows the user to first use the option `--format=pdb` (see @ref CLI-PDB) to +write generate a PDB file with the radii used in the calculation, +modify the radii of individual atoms in that file, and then recalculate +the SASA with these modified radii. + + +@section Output Output formats + +In addition to the standard output format above FreeSASA can export +the results as @ref CLI-JSON, @ref CLI-XML, @ref CLI-PDB, @ref +CLI-RSA, @ref CLI-RES and @ref CLI-SEQ using the option +`--format`. The level of detail of JSON and XML output can be +controlled with the option `--output-depth=` which takes the +values `atom`, `residue`, `chain` and `structure`. If `atom` is +chosen, SASA values are shown for all levels of the structure, +including individual atoms. With `chain`, only structure and chain +SASA values are printed (this is the default). + +The output can include relative SASA values for each residues. To +calculate these a reference SASA value is needed, calculated using the +same atomic radii. At the moment such values are only available for +the ProtOr and NACCESS radii (selected using the option `--radii`), if +other radii are used relative SASA will be excluded (in RSA output all +REL columns will have the value 'N/A'). + +The reference SASA values for residue X are calculated from Ala-X-Ala +peptides in a stretched out configuration. The reference +configurations are supplied for reference in the directory +`rsa`. Since these are not always the most exposed possible +configuration, and because bond lengths and bond angles vary, the +relative SASA values will sometimes be larger than 100 %. At the +moment there is no interface to supply user-defined reference values. + + +@subsection CLI-JSON JSON + +The command + + $ freesasa --format=xml --output-depth=residue 3wbm.pdb + +generates the following + +~~~~{.json} +{ + "source":"FreeSASA 2.0", + "length-unit":"Ångström", + "results":[ + { + "input":"3wbm.pdb", + "classifier":"ProtOr", + "parameters":{ + "algorithm":"Lee & Richards", + "probe-radius":1.3999999999999999, + "resolution":20 + }, + "structures":[ + { + "chain-labels":"ABCDXY", + "area":{ + "total":25190.768387067546, + "polar":13638.391677017404, + "apolar":11552.376710050148, + "main-chain":3337.1622502425053, + "side-chain":21853.606136825045 + }, + "chains":[ + { + "label":"A", + "n-residues":86, + "area":{ + "total":3785.4864049452635, + "polar":1733.8560208488598, + "apolar":2051.6303840964056, + "main-chain":723.34358684348558, + "side-chain":3062.1428181017791 + } + "residues":[ + { + "name":"THR", + "number":"5", + "area":{ + "total":138.48216994006549, + "polar":56.887951514571867, + "apolar":81.594218425493622, + "main-chain":38.898190013033592, + "side-chain":99.583979927031905 + }, + "relative-area":{ + "total":104.05152148175331, + "polar":113.98106895325961, + "apolar":98.093554250413092, + "main-chain":96.330336832673567, + "side-chain":107.414496739329 + }, + "n-atoms":7 + }, + + ... + + }, + + ... + + ] + } + ] + } + ] +} +~~~~ + +Where ellipsis indicates the remaining residues and chains. + +@subsection CLI-XML XML + +The command + + $ freesasa --format=xml 3wbm.pdb + +Generates the following + +~~~~{.xml} + + + + + + + + + + + + + + + + + + + + + + + + + + + + +~~~~ + +@subsection CLI-PDB PDB + +The command-line interface can also be used as a PDB filter: + + $ cat 3wbm.pdb | freesasa --format=pdb + REMARK 999 This PDB file was generated by FreeSASA 2.0. + REMARK 999 In the ATOM records temperature factors have been + REMARK 999 replaced by the SASA of the atom, and the occupancy + REMARK 999 by the radius used in the calculation. + MODEL 1 + ATOM 1 N THR A 5 -19.727 29.259 13.573 1.64 9.44 + ATOM 2 CA THR A 5 -19.209 28.356 14.602 1.88 5.01 + ATOM 3 C THR A 5 -18.747 26.968 14.116 1.61 0.40 + ... + +The output is a PDB-file where the temperature factors have been +replaced by SASA values (last column), and occupancy numbers by the +radius of each atom (second to last column). + +Only the atoms and models used in the calculation will be present in +the output (see @ref Input for how to modify this). + +@subsection CLI-RES SASA of each residue type + +Calculate the SASA of each residue type: + + $ freesasa --format=res 3wbm.pdb + # Residue types in 3wbm.pdb + RES ALA : 251.57 + RES ARG : 2868.98 + RES ASN : 1218.87 + ... + RES A : 1581.57 + RES C : 2967.12 + RES G : 1955.16 + RES U : 1693.68 + +@subsection CLI-SEQ SASA of each residue + +Calculate the SASA of each residue in the sequence: + + $ freesasa --format=seq 3wbm.pdb + # Residues in 3wbm.pdb + SEQ A 5 THR : 138.48 + SEQ A 6 PRO : 25.53 + SEQ A 7 THR : 99.42 + ... + +@subsection CLI-RSA RSA + +The CLI can also produce output similar to the RSA format from +NACCESS. This format includes both absolute SASA values (ABS) and +relative ones (REL) compared to a precalculated reference max +value. The only significant difference between FreeSASA's RSA output +format and that of NACCESS (except differences in areas due to +different atomic radii), is that FreeSASA will print the value "N/A" +where NACCESS prints "-99.9". + + $ freesasa --format=rsa 3wbm.pdb + REM FreeSASA 2.0 + REM Absolute and relative SASAs for 3wbm.pdb + REM Atomic radii and reference values for relative SASA: ProtOr + REM Chains: ABCDXY + REM Algorithm: Lee & Richards + REM Probe-radius: 1.40 + REM Slices: 20 + REM RES _ NUM All-atoms Total-Side Main-Chain Non-polar All polar + REM ABS REL ABS REL ABS REL ABS REL ABS REL + RES THR A 5 138.48 104.1 99.58 107.4 38.90 96.3 81.59 98.1 56.89 114.0 + RES PRO A 6 25.53 19.3 11.31 11.0 14.23 47.7 21.67 18.7 3.86 23.9 + ... + RES GLY A 15 0.64 0.9 0.00 N/A 0.64 0.9 0.00 0.0 0.64 2.0 + ... + RES U Y 23 165.16 N/A 165.16 N/A 0.00 N/A 52.01 N/A 113.15 N/A + RES C Y 24 165.01 N/A 165.01 N/A 0.00 N/A 46.24 N/A 118.77 N/A + RES C Y 25 262.46 N/A 262.46 N/A 0.00 N/A 85.93 N/A 176.52 N/A + END Absolute sums over single chains surface + CHAIN 1 A 3785.5 3062.1 723.3 2051.6 1733.9 + CHAIN 2 B 4342.3 3488.6 853.7 2385.2 1957.1 + CHAIN 3 C 3961.1 3178.5 782.7 2122.4 1838.7 + CHAIN 4 D 4904.3 3926.8 977.5 2572.0 2332.3 + CHAIN 5 X 4156.5 4156.5 0.0 1236.9 2919.6 + CHAIN 6 Y 4041.1 4041.1 0.0 1184.3 2856.8 + END Absolute sums over all chains + TOTAL 25190.8 21853.6 3337.2 11552.4 13638.4 + +Note that each `RES` is a single residue, not a residue type as above +(i.e. has the same meaning as `SEQ` above). This unfortunate confusion +of labels is due to RSA support being added much later than the other +options. Fixing it now would break the interface, and will thus +earliest be dealt with in the next major release. + +@subsubsection RSA-naccess Using the NACCESS configuration + +The reference values for the NACCESS configuration in FreeSASA are not +exactly the same as those that ship with NACCESS, but have been +calculated from scratch using the tripeptides that ship with +FreeSASA. Calling + + $ freesasa 3wbm.pdb --format=rsa --radii=naccess + +will give an RSA file where the ABS columns should be identical to +NACCESS (if the latter is run with the flag `-b`). REL values will +differ slightly, due to the differences in reference values. NACCESS +also gives different results for the nucleic acid main-chain and +side-chain (possibly due to a bug in NACCESS?). FreeSASA defines the +(deoxy)ribose and phosphate groups as main-chain and the base as +side-chain. + +@section CLI-select Selecting groups of atoms + +The option `--select` can be used to define groups of atoms whose +integrated SASA we are interested in. It uses a subset of the Pymol +`select` command syntax, see @ref Selection for full +documentation. The following example shows how to calculate the sum of +exposed surface areas of all aromatic residues and of the four chains +A, B, C and D (just the sum of the areas above). + + $ freesasa --select "aromatic, resn phe+tyr+trp+his+pro" --select "abcd, chain A+B+C+D" 3wbm.pdb + ... + SELECTIONS + freesasa: warning: Found no matches to resn 'TRP', typo? + freesasa: warning: Found no matches to resn 'HIS', typo? + aromatic : 1196.45 + abcd : 16993.24 + +The lines shown above are appended to the regular output. This +particular protein did not have any TRP or HIS residues, hence the +warnings (written to stderr). The warnings can be supressed with the +flag `-w`. + +@section Chain-groups Analyzing groups of chains + +Calculating the SASA of a given chain or group of chains separately +from the rest of the structure, can be useful for measuring how buried +a chain is in a given structure. The option `--chain-groups` can be +used to do such a separate calculation, calling + + $ freesasa --chain-groups=ABCD+XY 3wbm.pdb + +produces the regular output for the structure 3WBM, but in addition it +runs a separate calculation for the chains A, B, C and D as though X +and Y aren't in the structure, and vice versa: + + PARAMETERS + algorithm : Lee & Richards + probe-radius : 1.400 + threads : 2 + slices : 20 + + + #################### + + INPUT + source : 3wbm.pdb + chains : ABCDXY + atoms : 3714 + + RESULTS (A^2) + Total : 25190.77 + Apolar : 11552.38 + Polar : 13638.39 + CHAIN A : 3785.49 + CHAIN B : 4342.33 + CHAIN C : 3961.12 + CHAIN D : 4904.30 + CHAIN X : 4156.46 + CHAIN Y : 4041.08 + + + #################### + + INPUT + source : 3wbm.pdb + chains : ABCD + atoms : 2664 + + RESULTS (A^2) + Total : 18202.78 + Apolar : 9799.46 + Polar : 8403.32 + CHAIN A : 4243.12 + CHAIN B : 4595.18 + CHAIN C : 4427.11 + CHAIN D : 4937.38 + + + #################### + + INPUT + source : 3wbm.pdb + chains : XY + atoms : 1050 + + RESULTS (A^2) + Total : 9396.28 + Apolar : 2743.09 + Polar : 6653.19 + CHAIN X : 4714.45 + CHAIN Y : 4681.83 + +@section Input PDB input + +@subsection Hetatom-hydrogen Including extra atoms + +The user can ask to include hydrogen atoms and HETATM entries in the +calculation using the options `--hydrogen` and `--hetatm`. In both +cases adding unknown atoms will emit a warning for each atom. This can +either be amended by using the flag `-w` to suppress warnings, or by +using a custom classifier so that they are recognized (see @ref +Config-file). + +@subsection Halt-skip Skipping unknown atoms + +By default FreeSASA guesses the element of an unknown atom and uses +that elements VdW radius. If this fails the radius is set to 0 (and +hence the atom will not contribute to the calculated area). Users can +request to either skip unknown atoms completely (i.e. no guessing) or +to halt when unknown atoms are found and exit with an error. This is +done with the option `--unknown` which takes one of the three +arguments `skip`, `halt` or `guess` (default). Whenever an unknown +atom is skipped or its radius is guessed a warning is printed to +stderr. + +@subsection Chains-models Separating and joining chains and models + +If a PDB file has several chains and/or models, by default all chains +of the first model are used, and the rest of the file is ignored. This +behavior can be modified using the following options + + - `--join-models`: Joins all models in the input into one large + structure. Useful for biological assembly files were different + locations of the same chain in the oligomer are represented by + different MODEL entries. + + - `--separate-models`: Calculate SASA separately for each model in + the input. Useful when the same file contains several + conformations of the same molecule. + + - `--separate-chains`: Calculate SASA separately for each chain in + the input. Can be joined with `--separate-models` to calculate + SASA of each chain in each model. + + - `--chain-groups`: see @ref Chain-groups + +@page API FreeSASA API + +@section Basic-API Basics + +The API is found in the header [freesasa.h](freesasa_8h.html). The +other source-files and headers in the repository are for internal use, +and are not presented here, but are documented in the source +itself. The file [example.c](example_8c_source.html) contains a simple +program that illustrates how to use the API to read a PDB file from +`stdin` and calculate and print the SASA. + +To calculate the SASA of a structure, there are two main options: + +1. Initialize a structure from a PDB-file, using either the default + classifier or a custom one to determine the radius of each atom, + and then run the calculation. + +2. Provide an array of cartesian coordinates and an array containing + the radii of the corresponding atoms to freesasa\_calc\_coord(). + +@subsection API-PDB Calculate SASA for a PDB file + +The following explains how to use FreeSASA to calculate the SASA of a +fictive PDB file (1abc.pdb). At each step one or more error checks +should have been done, but these are ignored here for brevity. See +the documentation of each function to see what errors can occur. +Default parameters are used at every step, the section @ref +Customizing explains how to configure the calculations. + +@subsubsection API-Read-PDB Open PDB file + +The function freesasa\_structure\_from\_pdb() reads the atom +coordinates from a PDB file and assigns a radius to each atom. The +third argument can be used to pass options for how to read the PDB +file. + +~~~{.c} + FILE *fp = fopen("1abc.pdb"); + const freesasa_classifier *classifier = &freesasa_default_classifier; + freesasa_structure *structure = freesasa_structure_from_pdb(fp, classifier, 0); +~~~ + +@subsubsection API-Calc Perform calculation and get total SASA + +Next we use freesasa\_calc\_structure() to calculate SASA using the +structure we just generated, and then print the total area. The argument +`NULL` means use default freesasa_parameters. + +~~~{.c} + freesasa_result *result = freesasa_calc_structure(structure, NULL); + printf("Total area: %f A2\n",result->total); +~~~ + +@subsubsection API-Classes Get polar and apolar area + +We are commonly interested in the polar and apolar areas of a +molecule, this can be calculated by freesasa\_result\_classes(). To +get other classes of atoms we can either define our own classifier, or +use freesasa\_select\_area() defined in the next section. The return +type ::freesasa\_nodearea is a struct contains the total area and the +area of all apolar and polar atoms, and main-chain and side-chain +atoms. + +~~~{.c} + freesasa_nodearea area = freesasa_result_classes(structure, result); + printf("Total : %f A2\n", area.total); + printf("Apolar : %f A2\n", area.apolar); + printf("Polar : %f A2\n", area.polar); + printf("Main-chain : %f A2\n", area.main_chain); + printf("Side-chain : %f A2\n", area.side_chain); +~~~ + +@see @ref Classification + +@subsubsection API-Select Get area of custom groups of atoms + +Groups of atoms can be defined using freesasa\_selection\_new(), which +takes a selection definition uses a subset of the Pymol select syntax + +~~~{.c} + freesasa_selection *selection = + freesasa_selection_new("aromatic, resn phe+tyr+trp+his+pro", + structure, result); + printf("Area of selection '%s': %f A2\n", + freesasa_selection_name(selection), freesasa_selection_area(selection); +~~~ + +@see @ref Selection + + +@subsubsection structure-node Navigating the results as a tree + +In addition to the flat array of results in ::freesasa\_result, and +the global values returned by freesasa\_result\_classes(), FreeSASA +has an interface for navigating the results as a tree. The leaf nodes +are individual atoms, and there are parent nodes at the residue, +chain, and structure levels. The function freesasa\_calc\_tree() does +a SASA calculation and returns the root node of such a tree. (If one +already has a ::freesasa\_result the function freesasa\_tree\_init() +can be used instead). Each node stores a ::freesasa\_nodearea for the +sum of all atoms belonging to the node. The tree can be traversed with +freesasa\_node\_children(), freesasa\_node\_parent() and +freesasa\_node\_next(), and the area, type and name using +freesasa\_node\_area(), freesasa\_node\_type() and +freesasa\_node\_name(). Additionally there are special properties for +each level of the tree. + +@see node + +@subsubsection export-tree Exporting to RSA, JSON and XML + +The tree structure can also be exported to an RSA, JSON or XML file +using freesasa\_tree\_export(). The RSA format is fixed, but the user +can select which levels of the tree to include in JSON and XML. The +following illustrates how one would generate a tree and export it to +XML, including nodes for the whole structure, chains and residues (but +excluding individual atoms). + +~~~~{.c} + freesasa_node *tree = freesasa_calc_tree(structure, + &freesasa_default_parameters, + &freesasa_default_classifier); + FILE *file = fopen("output.xml", "w"); + freesasa_tree_export(file, tree, FREESASA_XML | FREESASA_OUTPUT_RESIDUE); + fclose(file); + freesasa_node_free(tree); +~~~~ + + +@subsection Coordinates + +If users wish to supply their own coordinates and radii, these are +accepted as arrays of doubles passed to the function +freesasa\_calc\_coord(). The coordinate-array should have size 3*n with +coordinates in the order `x1,y1,z1,x2,y2,z2,...,xn,yn,zn`. + +~~~{.c} + double coord[] = {1.0, /* x */ + 2.0, /* y */ + 3.0 /* z */ }; + double radius[] = {2.0}; + int n_atoms = 1; + freesasa_result *result = freesasa_calc_coord(coord, radius, n_atoms, NULL); +~~~ + + +@subsection Error-handling + +The principle for error handling is that unpredictable errors should +not cause a crash, but rather allow the user to exit gracefully or +make another attempt. Therefore, errors due to user or system +failures, such as faulty parameters, malformatted config-files, I/O +errors or out of memory errors, are reported through return values, +either ::FREESASA\_FAIL or ::FREESASA\_WARN, or by `NULL` pointers, +depending on the context (see the documentation for the individual +functions). + +Errors that are attributable to programmers using the library, such as +passing null pointers where not allowed, are checked by asserts. + +@subsection Thread-safety + +The only global state the library stores is the verbosity level (set +by freesasa\_set\_verbosity()) and the pointer to the error-log +(defaults to `stderr`, can be changed by freesasa\_set\_err\_out()). + +It should be clear from the documentation when the other functions +have side effects such as memory allocation and I/O, and thread-safety +should generally not be an issue (to the extent that your C library +has threadsafe I/O and dynamic memory allocation). The SASA +calculation itself can be parallelized by using a +::freesasa\_parameters struct with ::freesasa\_parameters.n\_threads +\> 1 (default is 2) where appropriate. This only gives a significant +effect on performance for large proteins or at high precision, and +because not all steps are parallelized it is usually not worth it to +go beyond 2 threads. + +@section Customizing Customizing behavior + +The types ::freesasa\_parameters and ::freesasa\_classifier can be +used to change the parameters of the calculations. Users who wish to +use the defaults can pass `NULL` wherever pointers to these are +requested. + +@subsection Parameters Parameters + +Calculation parameters can be stored in a ::freesasa\_parameters +object. It can be initialized to default by + +~~~{.c} +freesasa_parameters param = freesasa_default_parameters; +~~~ + +The following code would run a high precision Shrake & Rupley +calculation with 10000 test points on the provided structure. + +~~~{.c} +freesasa_parameters param = freesasa_default_parameters; +param.alg = FREESASA_SHRAKE_RUPLEY; +param.shrake_rupley_n_points = 10000; +freesasa_result *result = freesasa_calc_structure(structure, param); +~~~ + +@subsection Classification Specifying atomic radii and classes + +Classifiers are used to determine which atoms are polar or apolar, and +to specify atomic radii. In addition the three standard classifiers +(see below) have reference values for the maximum areas of the 20 +standard amino acids which can be used to calculate relative areas of +residues, as in the RSA output. + +The default classifier is available through the const variable +::freesasa\_default\_classifier. This uses the *ProtOr* radii, defined +in the paper by Tsai et +al. ([JMB 1999, 290: 253](http://www.ncbi.nlm.nih.gov/pubmed/10388571)) +for the standard amino acids (20 regular plus SEC, PYL, ASX and GLX), +for some capping groups (ACE/NH2) and the standard nucleic acids. If +the element can't be determined or is unknown, a zero radius is +assigned. It classes all carbons as *apolar* and all other known atoms +as *polar*. + +Early versions of FreeSASA used the atomic radii by Ooi et +al. ([PNAS 1987, 84: 3086-3090](http://www.ncbi.nlm.nih.gov/pmc/articles/PMC304812/)), +this classifier is still available through ::freesasa_oons_classifier. + +Users can provide their own classifiers through @ref Config-file. At +the moment these do not allow the user to specify reference values to +calculate relative SASA values for RSA output. + +The default behavior of freesasa_structure_from_pdb(), +freesasa_structure_array(), freesasa_structure_add_atom() and +freesasa_structure_add_atom_wopt() is to first try the provided +classifier and then guess the radius if necessary (emitting warnings +if this is done, uses VdW radii defined by [Mantina et al. J Phys Chem +2009, 113:5806](http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3658832/)). + +See the documentation for these functions for what parameters to use +to change the default behavior. + +@page Config-file Classifier configuration files + +The configuration files read by freesasa_classifier_from_file() or the +command-line option `-c` should have two sections: `types:` and +`atoms:`, and optionally the section `name:`. + +The types-section defines what types of atoms are available +(aliphatic, aromatic, hydroxyl, ...), what the radius of that type is +and what class a type belongs to ('polar' or 'apolar', case +insensitive). The types are just shorthands to associate an atom with +a given combination of class and radius. The user is free to define as +many types and classes as necessary. + +The atoms-section consists of triplets of residue-name, atom-name (as +in the corresponding PDB entries) and type. A prototype file would be + +~~~ +name: myclassifier # tag and value must be on the same line (optional) + +types: +C_ALIPHATIC 2.00 apolar +C_AROMATIC 1.75 apolar +N 1.55 polar + +atoms: +ANY N N +ANY CA C_ALIPHATIC +ANY CB C_ALIPHATIC + +ARG CG C_ALIPHATIC + +PRO CB C_AROMATIC # overrides ANY CB +~~~ + +The residue type `ANY` can be used for atoms that are the same in all +or most residues (such as backbone atoms). If there is an exception +for a given amino acid this can be overridden as is shown for `PRO CB` +in the example. + +A few example configurations are available in the directory +[share/](https://github.com/mittinatten/freesasa/tree/master/share). The +configuration-file +[protor.config](https://github.com/mittinatten/freesasa/tree/master/share/protor.config) +is a copy of the default classifier, and can be used to add extra +atoms that need to be classified, while keeping the defaults for the +standard residues (also see the file +[scripts/chemcomp2config.pl](https://github.com/mittinatten/freesasa/tree/master/scripts/) +for instructions on how to generate configurations for new chemical +components semi-automatically). If something common is missing in the +default classifier, [create an +issue](https://github.com/mittinatten/freesasa/issues) on Github so +that it can be added. + +FreeSASA also ships with some configuration-files that mimic other +popular programs, such as +[NACCESS](https://github.com/mittinatten/freesasa/tree/master/share/naccess.config) +and +[DSSP](https://github.com/mittinatten/freesasa/tree/master/share/dssp.config). + +The static classifiers in the API were generated using +[scripts/config2c.pl](https://github.com/mittinatten/freesasa/tree/master/scripts/) +to convert the correspoding configurations in `share` to C code. + +@page Selection Selection syntax + +FreeSASA uses a subset of the Pymol select commands to give users an +easy way of summing up the SASA of groups of atoms. This is done by +the function freesasa\_selection\_new() in the C API, +freesasa.selectArea() in the Python interface and the option +`--select` for the command line tool. All commands are case +insensitive. A basic selection has a selection name, a property +selector and a list of arguments + + , + +For example + + aromatic, resn phe+tyr+trp+his+pro + +Several selectors can be joined using boolean logic and parentheses, + + , ( ) and not ( or ) + +where s1, s2 and s3 are selectors and l1, l2 and l3 are lists. The +operator `and` has precedence over `or`, so the second parentheses is +necessary but not the first, in the example above. The selection name +can include letters, numbers and underscores. The name can't be longer +than ::FREESASA\_MAX\_SELECTION\_NAME characters. + +The following property selectors are supported + +- `resn` Residue names like "ala", "arg", "du", etc +- `resi` Residue index (positive or negative integers) +- `chain` Chain labels (single characters) +- `name` Atom names, such as "ca", "c", "oxt", etc +- `symbol` Element symbols, such as "C", "O", "Se", "Fe", etc. + +A list of residues can be selected using + + resn ala+val+leu+ile+met + +and similarly for the other four selectors. In addition `resi` and +`chain` support ranges + + resi 1-10 (residues 1 to 10) + resi -10 (residues indices < 10) + resi 10- (residues indices > 10) + resi 1-10+20-30+35- (residues 1 to 10, 20 to 30 and above 35) + resi \-20-\-15+\-10-5 (residues -20 to -15 and -10 to 5) + chain A+C-E (chains A and C to E, no open intervals allowed here) + +Combining ranges with plus signs, as in the three last lines, is not +allowed in Pymol but supported by FreeSASA. + +If a selection list contains elements not found in the molecule that +is analyzed, a warning is printed and that part of the list does not +contribute to the selection. Not finding a list element can be because +it specifies a residue that does not exist in the particular molecule, +or because of typos. The selector does not keep a list of valid +elements, residue names, etc. + +@page Python Python interface + +If Python is enabled using + + $ ./configure --enable-python-bindings + +Cython is used to build Python bindings for FreeSASA, and `make +install` will install them. The option `--with-python=...` can be +specified to specify which Python binary to use. + +Below follow some illustrations of how to use the package, see the +@ref freesasa "package documentation" for details. + +@section Python-basics Basic calculations + +Using defaults everywhere a simple calculation can be carried out as +follows (assuming the PDB structure 1UBQ is available) + +~~~{.py} +import freesasa + +structure = freesasa.Structure("1ubq.pdb") +result = freesasa.calc(structure) +area_classes = freesasa.classifyResults(result, structure) + +print "Total : %.2f A2" % result.totalArea() +for key in area_classes: + print key, ": %.2f A2" % area_classes[key] +~~~ + +Which would give the following output + + Total : 4804.06 A2 + Polar : 2504.22 A2 + Apolar : 2299.84 A2 + +The following does a high precision L&R calculation + +~~~{.py} +result = freesasa.calc(structure, + freesasa.Parameters({'algorithm' : freesasa.LeeRichards, + 'n-slices' : 100})) +~~~ + +Using the results from a calculation we can also integrate SASA over a selection of +atoms, using a subset of the Pymol selection syntax (see @ref Selection): + +~~~{.py} +selections = freesasa.selectArea(('alanine, resn ala', 'r1_10, resi 1-10'), + structure, result) +for key in selections: + print key, ": %.2f A2" % selections[key] +~~~ +which gives the output + + alanine : 120.08 A2 + r1_10 : 634.31 A2 + +@section Python-classification Customizing atom classification + +This uses the NACCESS parameters (the file 'naccess.config' is +available in the share/ directory of the repository). + +~~~{.py} +classifier = freesasa.Classifier("naccess.config") +structure = freesasa.Structure("1ubq.pdb", classifier) +result = freesasa.calc(structure) +area_classes = freesasa.classifyResults(result, structure, classifier) +~~~ + +Classification can be customized also by extending the Classifier +interface. The code below is an illustration of a classifier that +classes Nitrogens separately, and assigns radii based on element only +(and crudely). + +~~~{.py} +import freesasa +import re + +class DerivedClassifier(Classifier): + def classify(self, residueName, atomName): + if re.match('\s*N', atomName): + return 'Nitrogen' + return 'Not-nitrogen' + + def radius(self, residueName, atomName): + if re.match('\s*N',atomName): # Nitrogen + return 1.6 + if re.match('\s*C',atomName): # Carbon + return 1.7 + if re.match('\s*O',atomName): # Oxygen + return 1.4 + if re.match('\s*S',atomName): # Sulfur + return 1.8 + return 0; # everything else (Hydrogen, etc) + +classifier = DerivedClassifier() + +# use the DerivedClassifier to calculate atom radii +structure = freesasa.Structure("1ubq.pdb", classifier) +result = freesasa.calc(structure) + +# use the DerivedClassifier to classify atoms +area_classes = freesasa.classifyResults(result,structure,classifier) +~~~ + +Of course, this example is somewhat contrived, if we only want the +integrated area of Nitrogen atoms, the simpler choice would be +~~~{.py} + selection = freesasa.selectArea('nitrogen, symbol n', structure, result) +~~~ + +However, extending freesasa.Classifier, as illustrated above, allows +classification to arbitrary complexity and also lets us redefine the +radii used in the calculation. + +@section BioPDB Bio.PDB + +FreeSASA can also calculate the SASA of a Bio.PDB structure + +~~~{.py} + from Bio.PDB import PDBParser + parser = PDBParser() + structure = parser.get_structure("Ubiquitin", "1ubq.pdb") + result, sasa_classes = freesasa.calcBioPDB(structure) +~~~ + +If one needs more control over the analysis the structure can be +converted to a freesasa.Structure using freesasa.structureFromBioPDB() +and the calculation can be performed the normal way using this +structure. + +@page Geometry Geometry of Lee & Richards' algorithm + +This page explains the geometry of the calculations in L&R +and can be used to understand the source code. As far as possible the +code uses similar notation to the formulas here. + +We will use the following notation: An atom \f$i\f$ has a van der +Waals radius \f$r_i\f$, the rolling sphere (or *probe*) has radius +\f$r_\text{P}\f$ and when these are added we get an extended radius +\f$R_i = r_i + r_\text{P}\f$. The sphere of radius \f$R_i\f$ centered +at the position of atom \f$i\f$ represents the volume not accessible +to the center of the probe. The SASA for a molecule is then obtained +by calculating the non-buried surface area of the extended spheres. + +The L&R algorithm calculates the surface area by slicing the +protein, calculating the length of the solvent exposed contours in +each slice and then adding up the length multiplied by the slice +thickness. + +![Slice in atom](../fig/lnr_slice.svg) + +Divide atom \f$i\f$ into \f$n\f$ slices, orthogonal to an arbitrary +axis, of thickness \f$\delta = 2R_i/n\f$. The position of the middle +of the slice along that axis is denoted \f$z\f$, and the center of +atom \f$i\f$, along the same axis, is at \f$z_i\f$. In each slice, the +atom is thus a circle of radius \f[R_i^\prime = +\sqrt{R_i^2-(z-z_i)^2}\,.\f] These circles are either completely +buried inside neighboring atoms, completely exposed, or partially +exposed. + +![Overlap of circles](../fig/lnr_circles.svg) + +The exposed arc lengths for each atom can be calculated exactly. For +each pair of atoms \f$i,j\f$, the distance between their centers +projected on the slice is \f$d_{ij}\f$ (independent of \f$z\f$). If +\f$d_{ij} > R_i^\prime + R_j^\prime\f$, there is no overlap. If +\f$d_{ij} < R_j^\prime - R_i^\prime\f$ circle \f$i\f$ is completely +inside \f$j\f$ (and the other way around). If \f$d_{ij}\f$ lies +between these two cases the angle of circle \f$i\f$ that is buried due +to circle \f$j\f$ is + +\f[ \alpha = 2\arccos \bigl[({R_i^\prime}^2_{\,} ++ d_{ij}^2 - {R_{j}^\prime}^2_{\,})/(2R_i^\prime d_{ij})\bigr]. \f] + +If the middle point of this arc on the circle is at an angle +\f$\beta\f$, the arc spans the interval +\f$[\beta-\alpha/2,\beta+\alpha/2]\f$. By adding up these arcs and +taking into account any overlap between them we get the total buried +angle \f$\gamma\f$ in this slices. The exposed arc angle for this atom +and slice is thus \f$2\pi-\gamma\f$ and the total SASA of that atom + +\f[ A_i =R_i \delta \!\! \sum_{s\in\text{slices}} \!\! +\left[2\pi-\gamma_s\right]\,. \f] + +The angle is multiplied by \f$R_i\f$ (not \f$R_i^\prime\f$) to give +the area of a conical frustum circumscribing the sphere at the +slice. Finally, the total area \f$A\f$ is the sum of all \f$A_i\f$. + +In FreeSASA, the L\&R SASA calculation begins by finding overlapping +spheres and storing the contacts in an adjacency list. It then +iterates through all the slices of each atom and checks for overlap +with adjacent atoms in each slice, and adds up the exposed arcs to +calculate the atom's contribution to the SASA of the slice. The +calculations for each atom are completely independent and can thus be +parallelized over an arbitrary number of threads, whereas the +calculation of adjacency lists has not been parallelized. diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/doxygen-footer.html b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/doxygen-footer.html new file mode 100644 index 0000000000000000000000000000000000000000..b162ed750a15bd686359c61bee42eb3e7ca53483 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/doxygen-footer.html @@ -0,0 +1,37 @@ + + + + + + +
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+ + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/fig/lnr_circles.svg b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/fig/lnr_circles.svg new file mode 100644 index 0000000000000000000000000000000000000000..12320819419336615c330233a5bad7b44bd9562f --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/fig/lnr_circles.svg @@ -0,0 +1,94 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/fig/lnr_circles.tex b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/fig/lnr_circles.tex new file mode 100644 index 0000000000000000000000000000000000000000..cefcd36e7aa8ce4fb7e7079af41d61cb84b33012 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/fig/lnr_circles.tex @@ -0,0 +1,30 @@ +\documentclass[10pt]{article} +\usepackage{pst-all} +\usepackage{pst-eps} +\usepackage{amsmath} +\psset{unit=8mm} +\begin{document} +\pagestyle{empty} +\begin{TeXtoEPS} +\begin{pspicture}(9,6) + %Ri = 2.5 + %Rj = 2 + %dij = 3 + %alpha/2 = 0.722734 rad = 41.41 deg + %Ri*cos(alpha/2) = 15/8 = 1.875 + %Ri*sin(alpha/2) = 1.65359 + % circles + \pscircle(3,3){2.5} + \pscircle(6,3){2} + \psdot[dotscale=0.75](3,3) + \psdot[dotscale=0.75](6,3) + % triangles + \psline(3,3)(6,3)(4.875,4.65359)(3,3) + \psarc[linewidth=0.01](3,3){1.5}{0}{41.41} + \put(4.55,3.55){$\alpha/2$} + \put(3.5,4.1){$R_i^\prime$} + \put(5.5,3.9){$R_j^\prime$} + \put(4.5,2.6){$d_{ij}$} +\end{pspicture} +\end{TeXtoEPS} +\end{document} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/fig/lnr_slice.svg b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/fig/lnr_slice.svg new file mode 100644 index 0000000000000000000000000000000000000000..2c5a42fa93d0f240ebc8adc1d5ee893b8ae83ee6 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/fig/lnr_slice.svg @@ -0,0 +1,162 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/fig/lnr_slice.tex b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/fig/lnr_slice.tex new file mode 100644 index 0000000000000000000000000000000000000000..c24bbfd5df2a33747fce6821cf08abd4afe76e6a --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/fig/lnr_slice.tex @@ -0,0 +1,30 @@ +\documentclass[10pt]{article} +\usepackage{pst-all} +\usepackage{pst-eps} +\usepackage{amsmath} +\psset{unit=8mm} +\begin{document} +\pagestyle{empty} +\begin{TeXtoEPS} +\begin{pspicture}(0,0)(8,6) + % ellipses + \psellipse[linestyle=dashed,linewidth=0.01,linecolor=gray](4,3)(2,0.5) + \psellipse[fillstyle=solid,fillcolor=lightgray,linestyle=none](4,4)(1.7321,0.4330) + \psellipse[linestyle=dashed,linewidth=0.01,linecolor=gray](4,2)(1.7321,0.4330) + % the circle + \pscircle(4,3){2} + % the slice + \psline[linestyle=dashed,linewidth=0.01](0,2.9)(3,5.1)(8,5.1)(5,2.9)(0,2.9) + % triangle + \psline[linearc=0.001](4,3)(4,4)(2.2679,4)(4,3) + % coordinates and lengths + \psdot[dotscale=0.75](4,3) + \put(3.8,2.6){$(x_i,y_i,z_i)$} + \psdot[dotscale=0.75](4,4) + \put(3.8,4.15){$(x_i,y_i,z)$} + \put(2.9,3.1){$R_i$} + \put(3.1,4.2){$R_i^\prime$} + \put(4.1,3.4){$\lvert z-z_i\rvert$} +\end{pspicture} +\end{TeXtoEPS} +\end{document} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/license.md b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/license.md new file mode 100644 index 0000000000000000000000000000000000000000..430cb7a557e5b7fdf0db9413a56fba1438937390 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/doc/license.md @@ -0,0 +1,22 @@ +The MIT License (MIT) + +Copyright (c) 2016 Simon Mitternacht + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/install-sh b/aggrescan3d/aggrescan/data/freesasa-2.0.1/install-sh new file mode 100755 index 0000000000000000000000000000000000000000..377bb8687ffe16bfc79ea25c8667cabf72aaf2c2 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/install-sh @@ -0,0 +1,527 @@ +#!/bin/sh +# install - install a program, script, or datafile + +scriptversion=2011-11-20.07; # UTC + +# This originates from X11R5 (mit/util/scripts/install.sh), which was +# later released in X11R6 (xc/config/util/install.sh) with the +# following copyright and license. +# +# Copyright (C) 1994 X Consortium +# +# Permission is hereby granted, free of charge, to any person obtaining a copy +# of this software and associated documentation files (the "Software"), to +# deal in the Software without restriction, including without limitation the +# rights to use, copy, modify, merge, publish, distribute, sublicense, and/or +# sell copies of the Software, and to permit persons to whom the Software is +# furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included in +# all copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +# X CONSORTIUM BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN +# AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNEC- +# TION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +# +# Except as contained in this notice, the name of the X Consortium shall not +# be used in advertising or otherwise to promote the sale, use or other deal- +# ings in this Software without prior written authorization from the X Consor- +# tium. +# +# +# FSF changes to this file are in the public domain. +# +# Calling this script install-sh is preferred over install.sh, to prevent +# 'make' implicit rules from creating a file called install from it +# when there is no Makefile. +# +# This script is compatible with the BSD install script, but was written +# from scratch. + +nl=' +' +IFS=" "" $nl" + +# set DOITPROG to echo to test this script + +# Don't use :- since 4.3BSD and earlier shells don't like it. +doit=${DOITPROG-} +if test -z "$doit"; then + doit_exec=exec +else + doit_exec=$doit +fi + +# Put in absolute file names if you don't have them in your path; +# or use environment vars. + +chgrpprog=${CHGRPPROG-chgrp} +chmodprog=${CHMODPROG-chmod} +chownprog=${CHOWNPROG-chown} +cmpprog=${CMPPROG-cmp} +cpprog=${CPPROG-cp} +mkdirprog=${MKDIRPROG-mkdir} +mvprog=${MVPROG-mv} +rmprog=${RMPROG-rm} +stripprog=${STRIPPROG-strip} + +posix_glob='?' +initialize_posix_glob=' + test "$posix_glob" != "?" || { + if (set -f) 2>/dev/null; then + posix_glob= + else + posix_glob=: + fi + } +' + +posix_mkdir= + +# Desired mode of installed file. +mode=0755 + +chgrpcmd= +chmodcmd=$chmodprog +chowncmd= +mvcmd=$mvprog +rmcmd="$rmprog -f" +stripcmd= + +src= +dst= +dir_arg= +dst_arg= + +copy_on_change=false +no_target_directory= + +usage="\ +Usage: $0 [OPTION]... [-T] SRCFILE DSTFILE + or: $0 [OPTION]... SRCFILES... DIRECTORY + or: $0 [OPTION]... -t DIRECTORY SRCFILES... + or: $0 [OPTION]... -d DIRECTORIES... + +In the 1st form, copy SRCFILE to DSTFILE. +In the 2nd and 3rd, copy all SRCFILES to DIRECTORY. +In the 4th, create DIRECTORIES. + +Options: + --help display this help and exit. + --version display version info and exit. + + -c (ignored) + -C install only if different (preserve the last data modification time) + -d create directories instead of installing files. + -g GROUP $chgrpprog installed files to GROUP. + -m MODE $chmodprog installed files to MODE. + -o USER $chownprog installed files to USER. + -s $stripprog installed files. + -t DIRECTORY install into DIRECTORY. + -T report an error if DSTFILE is a directory. + +Environment variables override the default commands: + CHGRPPROG CHMODPROG CHOWNPROG CMPPROG CPPROG MKDIRPROG MVPROG + RMPROG STRIPPROG +" + +while test $# -ne 0; do + case $1 in + -c) ;; + + -C) copy_on_change=true;; + + -d) dir_arg=true;; + + -g) chgrpcmd="$chgrpprog $2" + shift;; + + --help) echo "$usage"; exit $?;; + + -m) mode=$2 + case $mode in + *' '* | *' '* | *' +'* | *'*'* | *'?'* | *'['*) + echo "$0: invalid mode: $mode" >&2 + exit 1;; + esac + shift;; + + -o) chowncmd="$chownprog $2" + shift;; + + -s) stripcmd=$stripprog;; + + -t) dst_arg=$2 + # Protect names problematic for 'test' and other utilities. + case $dst_arg in + -* | [=\(\)!]) dst_arg=./$dst_arg;; + esac + shift;; + + -T) no_target_directory=true;; + + --version) echo "$0 $scriptversion"; exit $?;; + + --) shift + break;; + + -*) echo "$0: invalid option: $1" >&2 + exit 1;; + + *) break;; + esac + shift +done + +if test $# -ne 0 && test -z "$dir_arg$dst_arg"; then + # When -d is used, all remaining arguments are directories to create. + # When -t is used, the destination is already specified. + # Otherwise, the last argument is the destination. Remove it from $@. + for arg + do + if test -n "$dst_arg"; then + # $@ is not empty: it contains at least $arg. + set fnord "$@" "$dst_arg" + shift # fnord + fi + shift # arg + dst_arg=$arg + # Protect names problematic for 'test' and other utilities. + case $dst_arg in + -* | [=\(\)!]) dst_arg=./$dst_arg;; + esac + done +fi + +if test $# -eq 0; then + if test -z "$dir_arg"; then + echo "$0: no input file specified." >&2 + exit 1 + fi + # It's OK to call 'install-sh -d' without argument. + # This can happen when creating conditional directories. + exit 0 +fi + +if test -z "$dir_arg"; then + do_exit='(exit $ret); exit $ret' + trap "ret=129; $do_exit" 1 + trap "ret=130; $do_exit" 2 + trap "ret=141; $do_exit" 13 + trap "ret=143; $do_exit" 15 + + # Set umask so as not to create temps with too-generous modes. + # However, 'strip' requires both read and write access to temps. + case $mode in + # Optimize common cases. + *644) cp_umask=133;; + *755) cp_umask=22;; + + *[0-7]) + if test -z "$stripcmd"; then + u_plus_rw= + else + u_plus_rw='% 200' + fi + cp_umask=`expr '(' 777 - $mode % 1000 ')' $u_plus_rw`;; + *) + if test -z "$stripcmd"; then + u_plus_rw= + else + u_plus_rw=,u+rw + fi + cp_umask=$mode$u_plus_rw;; + esac +fi + +for src +do + # Protect names problematic for 'test' and other utilities. + case $src in + -* | [=\(\)!]) src=./$src;; + esac + + if test -n "$dir_arg"; then + dst=$src + dstdir=$dst + test -d "$dstdir" + dstdir_status=$? + else + + # Waiting for this to be detected by the "$cpprog $src $dsttmp" command + # might cause directories to be created, which would be especially bad + # if $src (and thus $dsttmp) contains '*'. + if test ! -f "$src" && test ! -d "$src"; then + echo "$0: $src does not exist." >&2 + exit 1 + fi + + if test -z "$dst_arg"; then + echo "$0: no destination specified." >&2 + exit 1 + fi + dst=$dst_arg + + # If destination is a directory, append the input filename; won't work + # if double slashes aren't ignored. + if test -d "$dst"; then + if test -n "$no_target_directory"; then + echo "$0: $dst_arg: Is a directory" >&2 + exit 1 + fi + dstdir=$dst + dst=$dstdir/`basename "$src"` + dstdir_status=0 + else + # Prefer dirname, but fall back on a substitute if dirname fails. + dstdir=` + (dirname "$dst") 2>/dev/null || + expr X"$dst" : 'X\(.*[^/]\)//*[^/][^/]*/*$' \| \ + X"$dst" : 'X\(//\)[^/]' \| \ + X"$dst" : 'X\(//\)$' \| \ + X"$dst" : 'X\(/\)' \| . 2>/dev/null || + echo X"$dst" | + sed '/^X\(.*[^/]\)\/\/*[^/][^/]*\/*$/{ + s//\1/ + q + } + /^X\(\/\/\)[^/].*/{ + s//\1/ + q + } + /^X\(\/\/\)$/{ + s//\1/ + q + } + /^X\(\/\).*/{ + s//\1/ + q + } + s/.*/./; q' + ` + + test -d "$dstdir" + dstdir_status=$? + fi + fi + + obsolete_mkdir_used=false + + if test $dstdir_status != 0; then + case $posix_mkdir in + '') + # Create intermediate dirs using mode 755 as modified by the umask. + # This is like FreeBSD 'install' as of 1997-10-28. + umask=`umask` + case $stripcmd.$umask in + # Optimize common cases. + *[2367][2367]) mkdir_umask=$umask;; + .*0[02][02] | .[02][02] | .[02]) mkdir_umask=22;; + + *[0-7]) + mkdir_umask=`expr $umask + 22 \ + - $umask % 100 % 40 + $umask % 20 \ + - $umask % 10 % 4 + $umask % 2 + `;; + *) mkdir_umask=$umask,go-w;; + esac + + # With -d, create the new directory with the user-specified mode. + # Otherwise, rely on $mkdir_umask. + if test -n "$dir_arg"; then + mkdir_mode=-m$mode + else + mkdir_mode= + fi + + posix_mkdir=false + case $umask in + *[123567][0-7][0-7]) + # POSIX mkdir -p sets u+wx bits regardless of umask, which + # is incompatible with FreeBSD 'install' when (umask & 300) != 0. + ;; + *) + tmpdir=${TMPDIR-/tmp}/ins$RANDOM-$$ + trap 'ret=$?; rmdir "$tmpdir/d" "$tmpdir" 2>/dev/null; exit $ret' 0 + + if (umask $mkdir_umask && + exec $mkdirprog $mkdir_mode -p -- "$tmpdir/d") >/dev/null 2>&1 + then + if test -z "$dir_arg" || { + # Check for POSIX incompatibilities with -m. + # HP-UX 11.23 and IRIX 6.5 mkdir -m -p sets group- or + # other-writable bit of parent directory when it shouldn't. + # FreeBSD 6.1 mkdir -m -p sets mode of existing directory. + ls_ld_tmpdir=`ls -ld "$tmpdir"` + case $ls_ld_tmpdir in + d????-?r-*) different_mode=700;; + d????-?--*) different_mode=755;; + *) false;; + esac && + $mkdirprog -m$different_mode -p -- "$tmpdir" && { + ls_ld_tmpdir_1=`ls -ld "$tmpdir"` + test "$ls_ld_tmpdir" = "$ls_ld_tmpdir_1" + } + } + then posix_mkdir=: + fi + rmdir "$tmpdir/d" "$tmpdir" + else + # Remove any dirs left behind by ancient mkdir implementations. + rmdir ./$mkdir_mode ./-p ./-- 2>/dev/null + fi + trap '' 0;; + esac;; + esac + + if + $posix_mkdir && ( + umask $mkdir_umask && + $doit_exec $mkdirprog $mkdir_mode -p -- "$dstdir" + ) + then : + else + + # The umask is ridiculous, or mkdir does not conform to POSIX, + # or it failed possibly due to a race condition. Create the + # directory the slow way, step by step, checking for races as we go. + + case $dstdir in + /*) prefix='/';; + [-=\(\)!]*) prefix='./';; + *) prefix='';; + esac + + eval "$initialize_posix_glob" + + oIFS=$IFS + IFS=/ + $posix_glob set -f + set fnord $dstdir + shift + $posix_glob set +f + IFS=$oIFS + + prefixes= + + for d + do + test X"$d" = X && continue + + prefix=$prefix$d + if test -d "$prefix"; then + prefixes= + else + if $posix_mkdir; then + (umask=$mkdir_umask && + $doit_exec $mkdirprog $mkdir_mode -p -- "$dstdir") && break + # Don't fail if two instances are running concurrently. + test -d "$prefix" || exit 1 + else + case $prefix in + *\'*) qprefix=`echo "$prefix" | sed "s/'/'\\\\\\\\''/g"`;; + *) qprefix=$prefix;; + esac + prefixes="$prefixes '$qprefix'" + fi + fi + prefix=$prefix/ + done + + if test -n "$prefixes"; then + # Don't fail if two instances are running concurrently. + (umask $mkdir_umask && + eval "\$doit_exec \$mkdirprog $prefixes") || + test -d "$dstdir" || exit 1 + obsolete_mkdir_used=true + fi + fi + fi + + if test -n "$dir_arg"; then + { test -z "$chowncmd" || $doit $chowncmd "$dst"; } && + { test -z "$chgrpcmd" || $doit $chgrpcmd "$dst"; } && + { test "$obsolete_mkdir_used$chowncmd$chgrpcmd" = false || + test -z "$chmodcmd" || $doit $chmodcmd $mode "$dst"; } || exit 1 + else + + # Make a couple of temp file names in the proper directory. + dsttmp=$dstdir/_inst.$$_ + rmtmp=$dstdir/_rm.$$_ + + # Trap to clean up those temp files at exit. + trap 'ret=$?; rm -f "$dsttmp" "$rmtmp" && exit $ret' 0 + + # Copy the file name to the temp name. + (umask $cp_umask && $doit_exec $cpprog "$src" "$dsttmp") && + + # and set any options; do chmod last to preserve setuid bits. + # + # If any of these fail, we abort the whole thing. If we want to + # ignore errors from any of these, just make sure not to ignore + # errors from the above "$doit $cpprog $src $dsttmp" command. + # + { test -z "$chowncmd" || $doit $chowncmd "$dsttmp"; } && + { test -z "$chgrpcmd" || $doit $chgrpcmd "$dsttmp"; } && + { test -z "$stripcmd" || $doit $stripcmd "$dsttmp"; } && + { test -z "$chmodcmd" || $doit $chmodcmd $mode "$dsttmp"; } && + + # If -C, don't bother to copy if it wouldn't change the file. + if $copy_on_change && + old=`LC_ALL=C ls -dlL "$dst" 2>/dev/null` && + new=`LC_ALL=C ls -dlL "$dsttmp" 2>/dev/null` && + + eval "$initialize_posix_glob" && + $posix_glob set -f && + set X $old && old=:$2:$4:$5:$6 && + set X $new && new=:$2:$4:$5:$6 && + $posix_glob set +f && + + test "$old" = "$new" && + $cmpprog "$dst" "$dsttmp" >/dev/null 2>&1 + then + rm -f "$dsttmp" + else + # Rename the file to the real destination. + $doit $mvcmd -f "$dsttmp" "$dst" 2>/dev/null || + + # The rename failed, perhaps because mv can't rename something else + # to itself, or perhaps because mv is so ancient that it does not + # support -f. + { + # Now remove or move aside any old file at destination location. + # We try this two ways since rm can't unlink itself on some + # systems and the destination file might be busy for other + # reasons. In this case, the final cleanup might fail but the new + # file should still install successfully. + { + test ! -f "$dst" || + $doit $rmcmd -f "$dst" 2>/dev/null || + { $doit $mvcmd -f "$dst" "$rmtmp" 2>/dev/null && + { $doit $rmcmd -f "$rmtmp" 2>/dev/null; :; } + } || + { echo "$0: cannot unlink or rename $dst" >&2 + (exit 1); exit 1 + } + } && + + # Now rename the file to the real destination. + $doit $mvcmd "$dsttmp" "$dst" + } + fi || exit 1 + + trap '' 0 + fi +done + +# Local variables: +# eval: (add-hook 'write-file-hooks 'time-stamp) +# time-stamp-start: "scriptversion=" +# time-stamp-format: "%:y-%02m-%02d.%02H" +# time-stamp-time-zone: "UTC" +# time-stamp-end: "; # UTC" +# End: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/m4/._ax_compare_version.m4 b/aggrescan3d/aggrescan/data/freesasa-2.0.1/m4/._ax_compare_version.m4 new file mode 100644 index 0000000000000000000000000000000000000000..4070ffa7e2f3cd0d91c4cdcc30531ab57355358f Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/m4/._ax_compare_version.m4 differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/m4/ax_compare_version.m4 b/aggrescan3d/aggrescan/data/freesasa-2.0.1/m4/ax_compare_version.m4 new file mode 100644 index 0000000000000000000000000000000000000000..74dc0fdd9a40cea41852e138d687b43a05492bd9 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/m4/ax_compare_version.m4 @@ -0,0 +1,177 @@ +# =========================================================================== +# http://www.gnu.org/software/autoconf-archive/ax_compare_version.html +# =========================================================================== +# +# SYNOPSIS +# +# AX_COMPARE_VERSION(VERSION_A, OP, VERSION_B, [ACTION-IF-TRUE], [ACTION-IF-FALSE]) +# +# DESCRIPTION +# +# This macro compares two version strings. Due to the various number of +# minor-version numbers that can exist, and the fact that string +# comparisons are not compatible with numeric comparisons, this is not +# necessarily trivial to do in a autoconf script. This macro makes doing +# these comparisons easy. +# +# The six basic comparisons are available, as well as checking equality +# limited to a certain number of minor-version levels. +# +# The operator OP determines what type of comparison to do, and can be one +# of: +# +# eq - equal (test A == B) +# ne - not equal (test A != B) +# le - less than or equal (test A <= B) +# ge - greater than or equal (test A >= B) +# lt - less than (test A < B) +# gt - greater than (test A > B) +# +# Additionally, the eq and ne operator can have a number after it to limit +# the test to that number of minor versions. +# +# eq0 - equal up to the length of the shorter version +# ne0 - not equal up to the length of the shorter version +# eqN - equal up to N sub-version levels +# neN - not equal up to N sub-version levels +# +# When the condition is true, shell commands ACTION-IF-TRUE are run, +# otherwise shell commands ACTION-IF-FALSE are run. The environment +# variable 'ax_compare_version' is always set to either 'true' or 'false' +# as well. +# +# Examples: +# +# AX_COMPARE_VERSION([3.15.7],[lt],[3.15.8]) +# AX_COMPARE_VERSION([3.15],[lt],[3.15.8]) +# +# would both be true. +# +# AX_COMPARE_VERSION([3.15.7],[eq],[3.15.8]) +# AX_COMPARE_VERSION([3.15],[gt],[3.15.8]) +# +# would both be false. +# +# AX_COMPARE_VERSION([3.15.7],[eq2],[3.15.8]) +# +# would be true because it is only comparing two minor versions. +# +# AX_COMPARE_VERSION([3.15.7],[eq0],[3.15]) +# +# would be true because it is only comparing the lesser number of minor +# versions of the two values. +# +# Note: The characters that separate the version numbers do not matter. An +# empty string is the same as version 0. OP is evaluated by autoconf, not +# configure, so must be a string, not a variable. +# +# The author would like to acknowledge Guido Draheim whose advice about +# the m4_case and m4_ifvaln functions make this macro only include the +# portions necessary to perform the specific comparison specified by the +# OP argument in the final configure script. +# +# LICENSE +# +# Copyright (c) 2008 Tim Toolan +# +# Copying and distribution of this file, with or without modification, are +# permitted in any medium without royalty provided the copyright notice +# and this notice are preserved. This file is offered as-is, without any +# warranty. + +#serial 11 + +dnl ######################################################################### +AC_DEFUN([AX_COMPARE_VERSION], [ + AC_REQUIRE([AC_PROG_AWK]) + + # Used to indicate true or false condition + ax_compare_version=false + + # Convert the two version strings to be compared into a format that + # allows a simple string comparison. The end result is that a version + # string of the form 1.12.5-r617 will be converted to the form + # 0001001200050617. In other words, each number is zero padded to four + # digits, and non digits are removed. + AS_VAR_PUSHDEF([A],[ax_compare_version_A]) + A=`echo "$1" | sed -e 's/\([[0-9]]*\)/Z\1Z/g' \ + -e 's/Z\([[0-9]]\)Z/Z0\1Z/g' \ + -e 's/Z\([[0-9]][[0-9]]\)Z/Z0\1Z/g' \ + -e 's/Z\([[0-9]][[0-9]][[0-9]]\)Z/Z0\1Z/g' \ + -e 's/[[^0-9]]//g'` + + AS_VAR_PUSHDEF([B],[ax_compare_version_B]) + B=`echo "$3" | sed -e 's/\([[0-9]]*\)/Z\1Z/g' \ + -e 's/Z\([[0-9]]\)Z/Z0\1Z/g' \ + -e 's/Z\([[0-9]][[0-9]]\)Z/Z0\1Z/g' \ + -e 's/Z\([[0-9]][[0-9]][[0-9]]\)Z/Z0\1Z/g' \ + -e 's/[[^0-9]]//g'` + + dnl # In the case of le, ge, lt, and gt, the strings are sorted as necessary + dnl # then the first line is used to determine if the condition is true. + dnl # The sed right after the echo is to remove any indented white space. + m4_case(m4_tolower($2), + [lt],[ + ax_compare_version=`echo "x$A +x$B" | sed 's/^ *//' | sort -r | sed "s/x${A}/false/;s/x${B}/true/;1q"` + ], + [gt],[ + ax_compare_version=`echo "x$A +x$B" | sed 's/^ *//' | sort | sed "s/x${A}/false/;s/x${B}/true/;1q"` + ], + [le],[ + ax_compare_version=`echo "x$A +x$B" | sed 's/^ *//' | sort | sed "s/x${A}/true/;s/x${B}/false/;1q"` + ], + [ge],[ + ax_compare_version=`echo "x$A +x$B" | sed 's/^ *//' | sort -r | sed "s/x${A}/true/;s/x${B}/false/;1q"` + ],[ + dnl Split the operator from the subversion count if present. + m4_bmatch(m4_substr($2,2), + [0],[ + # A count of zero means use the length of the shorter version. + # Determine the number of characters in A and B. + ax_compare_version_len_A=`echo "$A" | $AWK '{print(length)}'` + ax_compare_version_len_B=`echo "$B" | $AWK '{print(length)}'` + + # Set A to no more than B's length and B to no more than A's length. + A=`echo "$A" | sed "s/\(.\{$ax_compare_version_len_B\}\).*/\1/"` + B=`echo "$B" | sed "s/\(.\{$ax_compare_version_len_A\}\).*/\1/"` + ], + [[0-9]+],[ + # A count greater than zero means use only that many subversions + A=`echo "$A" | sed "s/\(\([[0-9]]\{4\}\)\{m4_substr($2,2)\}\).*/\1/"` + B=`echo "$B" | sed "s/\(\([[0-9]]\{4\}\)\{m4_substr($2,2)\}\).*/\1/"` + ], + [.+],[ + AC_WARNING( + [illegal OP numeric parameter: $2]) + ],[]) + + # Pad zeros at end of numbers to make same length. + ax_compare_version_tmp_A="$A`echo $B | sed 's/./0/g'`" + B="$B`echo $A | sed 's/./0/g'`" + A="$ax_compare_version_tmp_A" + + # Check for equality or inequality as necessary. + m4_case(m4_tolower(m4_substr($2,0,2)), + [eq],[ + test "x$A" = "x$B" && ax_compare_version=true + ], + [ne],[ + test "x$A" != "x$B" && ax_compare_version=true + ],[ + AC_WARNING([illegal OP parameter: $2]) + ]) + ]) + + AS_VAR_POPDEF([A])dnl + AS_VAR_POPDEF([B])dnl + + dnl # Execute ACTION-IF-TRUE / ACTION-IF-FALSE. + if test "$ax_compare_version" = "true" ; then + m4_ifvaln([$4],[$4],[:])dnl + m4_ifvaln([$5],[else $5])dnl + fi +]) dnl AX_COMPARE_VERSION diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/missing b/aggrescan3d/aggrescan/data/freesasa-2.0.1/missing new file mode 100755 index 0000000000000000000000000000000000000000..db98974ff5d59295d7e0edfec2eb2069dc78ef1a --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/missing @@ -0,0 +1,215 @@ +#! /bin/sh +# Common wrapper for a few potentially missing GNU programs. + +scriptversion=2013-10-28.13; # UTC + +# Copyright (C) 1996-2013 Free Software Foundation, Inc. +# Originally written by Fran,cois Pinard , 1996. + +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation; either version 2, or (at your option) +# any later version. + +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. + +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . + +# As a special exception to the GNU General Public License, if you +# distribute this file as part of a program that contains a +# configuration script generated by Autoconf, you may include it under +# the same distribution terms that you use for the rest of that program. + +if test $# -eq 0; then + echo 1>&2 "Try '$0 --help' for more information" + exit 1 +fi + +case $1 in + + --is-lightweight) + # Used by our autoconf macros to check whether the available missing + # script is modern enough. + exit 0 + ;; + + --run) + # Back-compat with the calling convention used by older automake. + shift + ;; + + -h|--h|--he|--hel|--help) + echo "\ +$0 [OPTION]... PROGRAM [ARGUMENT]... + +Run 'PROGRAM [ARGUMENT]...', returning a proper advice when this fails due +to PROGRAM being missing or too old. + +Options: + -h, --help display this help and exit + -v, --version output version information and exit + +Supported PROGRAM values: + aclocal autoconf autoheader autom4te automake makeinfo + bison yacc flex lex help2man + +Version suffixes to PROGRAM as well as the prefixes 'gnu-', 'gnu', and +'g' are ignored when checking the name. + +Send bug reports to ." + exit $? + ;; + + -v|--v|--ve|--ver|--vers|--versi|--versio|--version) + echo "missing $scriptversion (GNU Automake)" + exit $? + ;; + + -*) + echo 1>&2 "$0: unknown '$1' option" + echo 1>&2 "Try '$0 --help' for more information" + exit 1 + ;; + +esac + +# Run the given program, remember its exit status. +"$@"; st=$? + +# If it succeeded, we are done. +test $st -eq 0 && exit 0 + +# Also exit now if we it failed (or wasn't found), and '--version' was +# passed; such an option is passed most likely to detect whether the +# program is present and works. +case $2 in --version|--help) exit $st;; esac + +# Exit code 63 means version mismatch. This often happens when the user +# tries to use an ancient version of a tool on a file that requires a +# minimum version. +if test $st -eq 63; then + msg="probably too old" +elif test $st -eq 127; then + # Program was missing. + msg="missing on your system" +else + # Program was found and executed, but failed. 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Check the 'README' file, it" + echo "often tells you about the needed prerequisites for installing" + echo "this package. You may also peek at any GNU archive site, in" + echo "case some other package contains this missing '$1' program." + ;; + esac +} + +give_advice "$1" | sed -e '1s/^/WARNING: /' \ + -e '2,$s/^/ /' >&2 + +# Propagate the correct exit status (expected to be 127 for a program +# not found, 63 for a program that failed due to version mismatch). +exit $st + +# Local variables: +# eval: (add-hook 'write-file-hooks 'time-stamp) +# time-stamp-start: "scriptversion=" +# time-stamp-format: "%:y-%02m-%02d.%02H" +# time-stamp-time-zone: "UTC" +# time-stamp-end: "; # UTC" +# End: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/chemcomp2config.pl b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/chemcomp2config.pl new file mode 100644 index 0000000000000000000000000000000000000000..d1ec2d6159b85b94836d576f639ea8e78b94562c --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/chemcomp2config.pl @@ -0,0 +1,67 @@ +# Simple script to read an entry from the Chemical Component +# Dictionary (ftp://ftp.wwpdb.org/pub/pdb/data/monomers) and create +# lines for a classifier using the ProtOr classes in the paper by Tsai +# et al. (http://www.ncbi.nlm.nih.gov/pubmed/10388571). + +## Example ## +# Using the entry for ALA +# +# RESIDUE ALA 13 +# CONECT N 3 CA H H2 +# CONECT CA 4 N C CB HA +# CONECT C 3 CA O OXT +# CONECT O 1 C +# CONECT CB 4 CA HB1 HB2 HB3 +# CONECT OXT 2 C HXT +# CONECT H 1 N +# CONECT H2 1 N +# CONECT HA 1 CA +# CONECT HB1 1 CB +# CONECT HB2 1 CB +# CONECT HB3 1 CB +# CONECT HXT 1 OXT +# END +# HET ALA 13 +# HETNAM ALA ALANINE +# FORMUL ALA C3 H7 N1 O2 +# +# We get the output +# +# ALA N N3H2 +# ALA CA C4H1 +# ALA C C3H0 +# ALA O O1H0 +# ALA CB C4H3 +# ALA OXT O2H1 +# +# These lines can be added to the atoms-section of a classifier +# config-file, and then the types N3H2, C4H1 need to be defined in the +# types-section. See share/protor.config for a template including +# all the standard amino acids, nucleic acids, plus some common +# non-standard entries. In the setting of a polypeptide chain the +# N-atom should be N3H1, since it is linked to the next residue, but +# since N3H1 and N3H2 have the same radius this doesn't necessarily +# have to be fixed. +# +# The script does not do anything clever, so if your entry contains +# some unusual elements the output should be checked (the atom SE in +# SEC becomes S2H1 for instance). +# + +use strict; +my $res; +while (<>) { + if (/RESIDUE\s+(\w+)/) { $res = $1; next } + if (/CONECT/) { + my @fields = split /\s+/, $_; + shift @fields; + my $atom = shift @fields; + next if ($atom =~ m/^H/); + my $val = shift @fields; + my $nh = 0; + foreach (@fields) { + ++$nh if ($_ =~ m/^H/); + } + print "$res $atom ",substr($atom,0,1),$val,"H$nh\n"; + } +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/config2c.pl b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/config2c.pl new file mode 100644 index 0000000000000000000000000000000000000000..7b1fe3649fb546079a964e74eea570072038031c --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/config2c.pl @@ -0,0 +1,188 @@ +use strict; + +# Script to generate source code for a classifier based on a +# config-file. Useful for having default classifiers statically in +# memory. It generates a constant classifier that should be placed in +# its own source-file. + +# This interpreter has stricter requirements on the input format than +# the one in the C-code, since it is only for internal use. It also +# doesn't do any syntax checks, so it will only work on valid config +# files. + +# The script should be run from the same directory as it is stored, +# because it depends on the subdir 'rsa/' to gengerate reference SASA +# values for RSA output. The file classifier_protor.c in the +# source-directory was generated using the command +# +# perl config2c.pl protor ../share/protor.config +# +# where 'protor' will be the variable name prefix and the name used in +# output generated from this classifier. It is also referred to in +# freesasa.h. + +# Ideally RSA values should be stored in the configuration file, in a +# separate section. This will be added in the future. + +my %types; +my %atoms; +my %residues; +my %rsa; +my $name; +my $n_classes = 0; +my $n_residues = 0; +my $atom_flag = 0; +my $type_flag = 0; + +(scalar @ARGV == 2) or die "usage : $0 \n"; +my $prefix = shift @ARGV; +my $config_file = shift @ARGV; + +open(my $input, "<$config_file") or die "Can't open $config_file. $!"; + +while (<$input>) { + next if (/^#/); + chomp; + $_ =~ s/^(.*)#.*/$1/; # strip comments + next if (/^\s*$/); + if (/^types:/) { + $type_flag = 1; + $atom_flag = 0; + next; + } + if (/^atoms:/) { + $type_flag = 0; + $atom_flag = 1; + next; + } + if (/^name:/) { + $_ =~ s/name:\s+(\S+)/$1/; + $name = $_; + next; + } + if ($type_flag) { + my ($name,$radius,$class) = split /\s+/, $_; + my $class_code; + $types{$name}{radius} = $radius; + if ($class =~ /apolar/i) {$class_code = 'FREESASA_ATOM_APOLAR';} + elsif ($class =~ /polar/i) {$class_code = 'FREESASA_ATOM_POLAR';} + else {die "Only classes 'polar' and 'apolar' allowed";} + $types{$name}{class} = $class_code; + } + if ($atom_flag) { + my ($res,$atom,$type) = split /\s+/, $_; + $atoms{$res}{$atom} = $type; + if (! exists $residues{$res}) { + $residues{$res} = $n_residues; + ++$n_residues; + } + } +} +close($input); + +# generate RSA values +my @pdb = `ls rsa/*.pdb`; +foreach my $p (@pdb) { + chomp $p; + my $name = substr($p,4,3); + my @rsa_atoms = `cat $p`; + my (@pol_atoms, @apol_atoms); + foreach (@rsa_atoms) { + next if (! /^ATOM/); + next if (! (substr($_,25,1) eq '2')); + next if (/H\s*$/); #skip hydrogen + my $atom = substr($_,12,4); + next if (substr($_,1,1) eq "H"); + my $c; + $atom =~ s/\s//g; + if (exists $atoms{$name}{$atom}) { + $c = $types{$atoms{$name}{$atom}}{class}; + } elsif (exists $atoms{'ANY'}{$atom}) { + $c = $types{$atoms{'ANY'}{$atom}}{class}; + } else { + die "Atom $name $atom not in classifier"; + } + push(@apol_atoms, $atom) if ($c =~ /FREESASA_ATOM_APOLAR/); + push(@pol_atoms, $atom) if ($c =~ /FREESASA_ATOM_POLAR/); + } + my $select_bb = '--select="bb, resi 2 and name c+n+o+ca"'; + my $select_sc = '--select="sc, resi 2 and not name c+n+o+ca"'; + my ($select_apol, $select_pol); + if (scalar @apol_atoms > 0) { + $select_apol = '--select="apol, resi 2 and name ' . join('+',@apol_atoms) . '"'; + } + if (scalar @pol_atoms > 0) { + $select_pol = '--select="pol, resi 2 and name ' . join('+',@pol_atoms) . '"'; + } + my @data = `../src/freesasa $p -c $config_file -n 1000 -R $select_bb $select_sc $select_apol $select_pol`; + my %subarea; + $subarea{pol} = $subarea{apol} = 0; + foreach (@data) { + if (/^SEQ A\ +2 (\w\w\w) :\ + (\d+.\d+)/) { + ($name == $1) or die "inconsistency"; + $subarea{name} = $1; + $subarea{total} = $2; + } + if (/^bb :\ +(\d+.\d+)/) { + $subarea{bb} = $1; + } + if (/^sc :\ +(\d+.\d+)/) { + $subarea{sc} = $1; + } + if (/^pol :\ +(\d+.\d+)/) { + $subarea{pol} = $1; + } + if (/^apol :\ +(\d+.\d+)/) { + $subarea{apol} = $1; + } + } + $rsa{$name} = "\{.name = \"$name\", .total = $subarea{total}, .main_chain = $subarea{bb}, ". + ".side_chain = $subarea{sc}, .polar = $subarea{pol}, .apolar = $subarea{apol}\}"; +} + +my @res_array = sort keys %residues; +print "#include \"classifier.h\"\n\n"; +print "/* Autogenerated code from the script config2c.pl */\n\n"; +print "static const char *$prefix\_residue_name[] = {"; +print "\"$_\", "foreach (@res_array); +print "};\n"; + +foreach my $res (@res_array) { + my @atom_names = keys %{$atoms{$res}}; + print "static const char *$prefix\_$res\_atom_name[] = {"; + print "\"$_\", " foreach (@atom_names); + print "};\n"; + print "static double $prefix\_$res\_atom_radius[] = {"; + print $types{$atoms{$res}{$_}}{radius},", " foreach (@atom_names); + print "};\n"; + print "static int $prefix\_$res\_atom_class[] = {"; + print $types{$atoms{$res}{$_}}{class},", " foreach (@atom_names); + print "};\n"; + print "static struct classifier_residue $prefix\_$res\_cfg = {\n"; + print " .name = \"$res\", .n_atoms = ", scalar keys %{$atoms{$res}},",\n"; + print " .atom_name = (char**) $prefix\_$res\_atom_name,\n"; + print " .atom_radius = (double*) $prefix\_$res\_atom_radius,\n"; + print " .atom_class = (freesasa_atom_class*) $prefix\_$res\_atom_class,\n"; + if (exists $rsa{$res}) { + print " .max_area = $rsa{$res},"; + } else { + print " .max_area = {NULL, 0, 0, 0, 0, 0},"; + } + print"\n};\n\n" +} +print "static struct classifier_residue *$prefix\_residue_cfg[] = {\n "; +foreach my $res (@res_array) { + print "&$prefix\_$res\_cfg, "; +} +print "};\n\n"; + + +print "const freesasa_classifier freesasa_$prefix\_classifier = {\n"; +print " .n_residues = $n_residues,"; +print " .residue_name = (char**) $prefix\_residue_name,\n"; +print " .residue = (struct classifier_residue **) $prefix\_residue_cfg,\n"; +print " .name = \"$name\",\n"; +print "};\n\n"; + + + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ALA.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ALA.pdb new file mode 100644 index 0000000000000000000000000000000000000000..84bdc5b5c6669e92cba62e630f1fcde88327d0c4 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ALA.pdb @@ -0,0 +1,34 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N ALA A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H ALA A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA ALA A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA ALA A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB ALA A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB ALA A 2 3.982 -1.226 4.551 1.00 0.00 H +ATOM 19 2HB ALA A 2 2.545 -1.221 3.775 1.00 0.00 H +ATOM 20 3HB ALA A 2 3.803 -2.060 3.158 1.00 0.00 H +ATOM 21 C ALA A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 22 O ALA A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 23 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 24 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 25 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 26 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 27 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 28 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 29 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 30 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 31 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 32 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 33 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 34 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ARG.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ARG.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8f074646a220976fd5a391359e1109ae7a158fb1 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ARG.pdb @@ -0,0 +1,48 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N ARG A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H ARG A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA ARG A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA ARG A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB ARG A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB ARG A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB ARG A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG ARG A 2 4.160 -1.318 5.039 1.00 0.00 C +ATOM 21 1HG ARG A 2 5.155 -1.351 4.944 1.00 0.00 H +ATOM 22 2HG ARG A 2 3.891 -0.509 5.563 1.00 0.00 H +ATOM 23 CD ARG A 2 3.697 -2.560 5.783 1.00 0.00 C +ATOM 24 1HD ARG A 2 2.702 -2.526 5.879 1.00 0.00 H +ATOM 25 2HD ARG A 2 3.965 -3.368 5.260 1.00 0.00 H +ATOM 26 NE ARG A 2 4.294 -2.640 7.113 1.00 0.00 N +ATOM 27 HE ARG A 2 4.912 -1.892 7.355 1.00 0.00 H +ATOM 28 CZ ARG A 2 4.066 -3.622 7.981 1.00 0.00 C +ATOM 29 NH1 ARG A 2 4.658 -3.608 9.172 1.00 0.00 N +ATOM 30 1HH1 ARG A 2 4.486 -4.346 9.824 1.00 0.00 H +ATOM 31 2HH1 ARG A 2 5.276 -2.860 9.414 1.00 0.00 H +ATOM 32 NH2 ARG A 2 3.245 -4.617 7.659 1.00 0.00 N +ATOM 33 1HH2 ARG A 2 2.799 -4.627 6.763 1.00 0.00 H +ATOM 34 2HH2 ARG A 2 3.073 -5.355 8.311 1.00 0.00 H +ATOM 35 C ARG A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 36 O ARG A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 37 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 38 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 39 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 40 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 41 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 42 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 43 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 44 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 45 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 46 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 47 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 48 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ASN.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ASN.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb74e9c2e3ab852c5a5df471c3e6074370118338 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ASN.pdb @@ -0,0 +1,38 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N ASN A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H ASN A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA ASN A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA ASN A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB ASN A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB ASN A 2 2.544 -1.205 3.765 1.00 0.00 H +ATOM 19 2HB ASN A 2 3.811 -2.049 3.145 1.00 0.00 H +ATOM 20 CG ASN A 2 4.174 -1.293 5.034 1.00 0.00 C +ATOM 21 OD1 ASN A 2 3.931 -2.222 5.802 1.00 0.00 O +ATOM 22 ND2 ASN A 2 4.996 -0.301 5.363 1.00 0.00 N +ATOM 23 1HD2 ASN A 2 5.172 0.440 4.713 1.00 0.00 H +ATOM 24 2HD2 ASN A 2 5.440 -0.295 6.259 1.00 0.00 H +ATOM 25 C ASN A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 26 O ASN A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 27 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 28 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 29 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 30 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 31 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 32 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 33 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 34 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 35 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 36 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 37 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 38 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ASP.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ASP.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f92e0ff96442586bb8b53e580c33ccbd1b1fe9d8 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ASP.pdb @@ -0,0 +1,36 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N ASP A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H ASP A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA ASP A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA ASP A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB ASP A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB ASP A 2 2.544 -1.202 3.763 1.00 0.00 H +ATOM 19 2HB ASP A 2 3.812 -2.047 3.142 1.00 0.00 H +ATOM 20 CG ASP A 2 4.166 -1.306 5.037 1.00 0.00 C +ATOM 21 OD1 ASP A 2 3.882 -2.275 5.773 1.00 0.00 O +ATOM 22 OD2 ASP A 2 4.946 -0.395 5.388 1.00 0.00 O +ATOM 23 C ASP A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 24 O ASP A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 25 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 26 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 27 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 28 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 29 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 30 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 31 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 32 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 33 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 34 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 35 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 36 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/CYS.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/CYS.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ddc6675e0adcc18ef31436acf99cd7a91b4ad82 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/CYS.pdb @@ -0,0 +1,35 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N CYS A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H CYS A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA CYS A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA CYS A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB CYS A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB CYS A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB CYS A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 SG CYS A 2 4.283 -1.326 5.302 1.00 0.00 S +ATOM 21 HG CYS A 2 3.948 -2.156 5.747 1.00 0.00 H +ATOM 22 C CYS A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 23 O CYS A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 24 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 25 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 26 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 27 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 28 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 29 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 30 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 31 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 32 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 33 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 34 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 35 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/GLN.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/GLN.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b12b3e4fc374ed3acff42c9724e5c196c0317bc7 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/GLN.pdb @@ -0,0 +1,41 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N GLN A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H GLN A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA GLN A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA GLN A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB GLN A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB GLN A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB GLN A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG GLN A 2 4.160 -1.318 5.039 1.00 0.00 C +ATOM 21 1HG GLN A 2 5.154 -1.351 4.937 1.00 0.00 H +ATOM 22 2HG GLN A 2 3.888 -0.507 5.557 1.00 0.00 H +ATOM 23 CD GLN A 2 3.713 -2.552 5.806 1.00 0.00 C +ATOM 24 OE1 GLN A 2 4.124 -2.773 6.944 1.00 0.00 O +ATOM 25 NE2 GLN A 2 2.866 -3.370 5.189 1.00 0.00 N +ATOM 26 1HE2 GLN A 2 2.552 -3.159 4.263 1.00 0.00 H +ATOM 27 2HE2 GLN A 2 2.542 -4.196 5.651 1.00 0.00 H +ATOM 28 C GLN A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 29 O GLN A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 30 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 31 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 32 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 33 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 34 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 35 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 36 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 37 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 38 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 39 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 40 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 41 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/GLU.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/GLU.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6e88aadba3aca5fd3425a76ca9f5fec61598655d --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/GLU.pdb @@ -0,0 +1,39 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N GLU A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H GLU A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA GLU A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA GLU A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB GLU A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB GLU A 2 2.544 -1.199 3.762 1.00 0.00 H +ATOM 19 2HB GLU A 2 3.814 -2.045 3.140 1.00 0.00 H +ATOM 20 CG GLU A 2 4.155 -1.327 5.041 1.00 0.00 C +ATOM 21 1HG GLU A 2 5.149 -1.362 4.938 1.00 0.00 H +ATOM 22 2HG GLU A 2 3.881 -0.517 5.560 1.00 0.00 H +ATOM 23 CD GLU A 2 3.711 -2.559 5.812 1.00 0.00 C +ATOM 24 OE1 GLU A 2 4.160 -2.735 6.966 1.00 0.00 O +ATOM 25 OE2 GLU A 2 2.915 -3.351 5.264 1.00 0.00 O +ATOM 26 C GLU A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 27 O GLU A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 28 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 29 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 30 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 31 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 32 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 33 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 34 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 35 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 36 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 37 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 38 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 39 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/GLY.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/GLY.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b6706b628ef15ed729c8f9fa31876eb1c70cd422 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/GLY.pdb @@ -0,0 +1,31 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N GLY A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H GLY A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA GLY A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 1HA GLY A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 2HA GLY A 2 3.685 -0.896 3.391 1.00 0.00 H +ATOM 18 C GLY A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 19 O GLY A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 20 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 21 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 22 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 23 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 24 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 25 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 26 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 27 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 28 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 29 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 30 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 31 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/HIS.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/HIS.pdb new file mode 100644 index 0000000000000000000000000000000000000000..556177d21e00c733a5f627d4c9cdac3a619e26a3 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/HIS.pdb @@ -0,0 +1,41 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N HIS A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H HIS A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA HIS A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA HIS A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB HIS A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB HIS A 2 2.544 -1.202 3.763 1.00 0.00 H +ATOM 19 2HB HIS A 2 3.812 -2.047 3.142 1.00 0.00 H +ATOM 20 CG HIS A 2 4.166 -1.306 5.037 1.00 0.00 C +ATOM 21 CD2 HIS A 2 3.965 -2.280 5.950 1.00 0.00 C +ATOM 22 NE2 HIS A 2 4.698 -1.984 7.044 1.00 0.00 N +ATOM 23 CE1 HIS A 2 5.353 -0.828 6.807 1.00 0.00 C +ATOM 24 ND1 HIS A 2 5.024 -0.409 5.567 1.00 0.00 N +ATOM 25 HD2 HIS A 2 3.376 -3.080 5.836 1.00 0.00 H +ATOM 26 HE1 HIS A 2 5.972 -0.363 7.440 1.00 0.00 H +ATOM 27 HD1 HIS A 2 5.358 0.421 5.119 1.00 0.00 H +ATOM 28 C HIS A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 29 O HIS A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 30 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 31 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 32 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 33 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 34 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 35 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 36 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 37 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 38 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 39 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 40 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 41 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ILE.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ILE.pdb new file mode 100644 index 0000000000000000000000000000000000000000..095d293c2e71ba0eecbcd5c81993d02e84b81122 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/ILE.pdb @@ -0,0 +1,43 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N ILE A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H ILE A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA ILE A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA ILE A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB ILE A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 HB ILE A 2 2.545 -1.217 3.772 1.00 0.00 H +ATOM 19 CG1 ILE A 2 4.206 -1.243 5.031 1.00 0.00 C +ATOM 20 CG2 ILE A 2 3.934 -2.512 2.913 1.00 0.00 C +ATOM 21 1HG2 ILE A 2 3.645 -3.309 3.444 1.00 0.00 H +ATOM 22 2HG2 ILE A 2 3.490 -2.529 2.018 1.00 0.00 H +ATOM 23 3HG2 ILE A 2 4.927 -2.533 2.793 1.00 0.00 H +ATOM 24 1HG1 ILE A 2 5.197 -1.260 4.895 1.00 0.00 H +ATOM 25 2HG1 ILE A 2 3.928 -0.414 5.517 1.00 0.00 H +ATOM 26 CD1 ILE A 2 3.825 -2.442 5.884 1.00 0.00 C +ATOM 27 1HD1 ILE A 2 4.294 -2.386 6.766 1.00 0.00 H +ATOM 28 2HD1 ILE A 2 2.836 -2.445 6.033 1.00 0.00 H +ATOM 29 3HD1 ILE A 2 4.095 -3.283 5.416 1.00 0.00 H +ATOM 30 C ILE A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 31 O ILE A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 32 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 33 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 34 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 35 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 36 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 37 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 38 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 39 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 40 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 41 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 42 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 43 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/LEU.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/LEU.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8a9391c5880a194bae52870887054808b89e947 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/LEU.pdb @@ -0,0 +1,43 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N LEU A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H LEU A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA LEU A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA LEU A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB LEU A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB LEU A 2 2.544 -1.184 3.753 1.00 0.00 H +ATOM 19 2HB LEU A 2 3.820 -2.035 3.127 1.00 0.00 H +ATOM 20 CG LEU A 2 4.119 -1.396 5.061 1.00 0.00 C +ATOM 21 HG LEU A 2 3.856 -0.609 5.620 1.00 0.00 H +ATOM 22 CD1 LEU A 2 3.586 -2.667 5.703 1.00 0.00 C +ATOM 23 CD2 LEU A 2 5.635 -1.478 4.994 1.00 0.00 C +ATOM 24 1HD1 LEU A 2 3.971 -2.763 6.620 1.00 0.00 H +ATOM 25 2HD1 LEU A 2 2.589 -2.617 5.763 1.00 0.00 H +ATOM 26 3HD1 LEU A 2 3.847 -3.456 5.147 1.00 0.00 H +ATOM 27 1HD2 LEU A 2 6.004 -1.584 5.917 1.00 0.00 H +ATOM 28 2HD2 LEU A 2 5.901 -2.264 4.436 1.00 0.00 H +ATOM 29 3HD2 LEU A 2 5.996 -0.641 4.584 1.00 0.00 H +ATOM 30 C LEU A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 31 O LEU A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 32 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 33 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 34 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 35 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 36 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 37 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 38 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 39 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 40 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 41 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 42 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 43 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/LYS.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/LYS.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cabeb8833ca848ac01b3c5e4fce1a5b760ac0bab --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/LYS.pdb @@ -0,0 +1,46 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N LYS A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H LYS A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA LYS A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA LYS A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB LYS A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB LYS A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB LYS A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG LYS A 2 4.159 -1.320 5.039 1.00 0.00 C +ATOM 21 1HG LYS A 2 5.154 -1.354 4.945 1.00 0.00 H +ATOM 22 2HG LYS A 2 3.890 -0.512 5.564 1.00 0.00 H +ATOM 23 CD LYS A 2 3.696 -2.562 5.784 1.00 0.00 C +ATOM 24 1HD LYS A 2 2.701 -2.528 5.879 1.00 0.00 H +ATOM 25 2HD LYS A 2 3.964 -3.370 5.260 1.00 0.00 H +ATOM 26 CE LYS A 2 4.316 -2.648 7.168 1.00 0.00 C +ATOM 27 1HE LYS A 2 5.311 -2.682 7.074 1.00 0.00 H +ATOM 28 2HE LYS A 2 4.048 -1.840 7.693 1.00 0.00 H +ATOM 29 NZ LYS A 2 3.863 -3.866 7.898 1.00 0.00 N +ATOM 30 1HZ LYS A 2 4.289 -3.891 8.802 1.00 0.00 H +ATOM 31 2HZ LYS A 2 2.868 -3.842 7.999 1.00 0.00 H +ATOM 32 3HZ LYS A 2 4.126 -4.681 7.382 1.00 0.00 H +ATOM 33 C LYS A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 34 O LYS A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 35 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 36 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 37 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 38 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 39 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 40 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 41 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 42 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 43 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 44 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 45 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 46 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/MET.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/MET.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8006553db8db344bff2c4fced54b4a5609cc31d --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/MET.pdb @@ -0,0 +1,41 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N MET A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H MET A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA MET A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA MET A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB MET A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB MET A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB MET A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG MET A 2 4.163 -1.313 5.038 1.00 0.00 C +ATOM 21 1HG MET A 2 5.157 -1.346 4.939 1.00 0.00 H +ATOM 22 2HG MET A 2 3.893 -0.503 5.559 1.00 0.00 H +ATOM 23 SD MET A 2 3.622 -2.787 5.939 1.00 0.00 S +ATOM 24 CE MET A 2 4.515 -2.576 7.476 1.00 0.00 C +ATOM 25 1HE MET A 2 4.308 -3.338 8.089 1.00 0.00 H +ATOM 26 2HE MET A 2 5.498 -2.555 7.290 1.00 0.00 H +ATOM 27 3HE MET A 2 4.239 -1.717 7.907 1.00 0.00 H +ATOM 28 C MET A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 29 O MET A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 30 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 31 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 32 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 33 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 34 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 35 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 36 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 37 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 38 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 39 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 40 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 41 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/PHE.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/PHE.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4608307985516101f78fddee04c83217c362c713 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/PHE.pdb @@ -0,0 +1,44 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N PHE A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H PHE A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA PHE A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA PHE A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB PHE A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB PHE A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB PHE A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG PHE A 2 4.160 -1.318 5.039 1.00 0.00 C +ATOM 21 CD1 PHE A 2 3.856 -2.387 5.874 1.00 0.00 C +ATOM 22 CE1 PHE A 2 4.425 -2.464 7.140 1.00 0.00 C +ATOM 23 CZ PHE A 2 5.298 -1.472 7.571 1.00 0.00 C +ATOM 24 CE2 PHE A 2 5.601 -0.403 6.736 1.00 0.00 C +ATOM 25 CD2 PHE A 2 5.033 -0.326 5.470 1.00 0.00 C +ATOM 26 HD1 PHE A 2 3.228 -3.101 5.563 1.00 0.00 H +ATOM 27 HE1 PHE A 2 4.207 -3.233 7.740 1.00 0.00 H +ATOM 28 HZ PHE A 2 5.707 -1.527 8.482 1.00 0.00 H +ATOM 29 HE2 PHE A 2 6.229 0.311 7.047 1.00 0.00 H +ATOM 30 HD2 PHE A 2 5.251 0.444 4.870 1.00 0.00 H +ATOM 31 C PHE A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 32 O PHE A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 33 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 34 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 35 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 36 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 37 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 38 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 39 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 40 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 41 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 42 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 43 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 44 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/PRO.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/PRO.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e334a54a1208f8e165ed2292311b7372b56d3efa --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/PRO.pdb @@ -0,0 +1,38 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N PRO A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 CA PRO A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 15 HA PRO A 2 3.582 -0.823 3.442 1.00 0.00 H +ATOM 16 CB PRO A 2 5.485 -0.148 2.701 1.00 0.00 C +ATOM 17 1HB PRO A 2 5.974 0.634 3.088 1.00 0.00 H +ATOM 18 2HB PRO A 2 5.825 -0.968 3.161 1.00 0.00 H +ATOM 19 CG PRO A 2 5.670 -0.233 1.205 1.00 0.00 C +ATOM 20 1HG PRO A 2 6.253 0.523 0.905 1.00 0.00 H +ATOM 21 2HG PRO A 2 6.102 -1.107 0.979 1.00 0.00 H +ATOM 22 CD PRO A 2 4.341 -0.142 0.494 1.00 0.00 C +ATOM 23 1HD PRO A 2 4.323 0.646 -0.122 1.00 0.00 H +ATOM 24 2HD PRO A 2 4.173 -0.965 -0.048 1.00 0.00 H +ATOM 25 C PRO A 2 3.672 1.286 3.613 1.00 0.00 C +ATOM 26 O PRO A 2 2.973 2.173 3.126 1.00 0.00 O +ATOM 27 N ALA A 3 4.205 1.404 4.826 1.00 0.00 N +ATOM 28 H ALA A 3 4.767 0.659 5.185 1.00 0.00 H +ATOM 29 CA ALA A 3 3.990 2.592 5.646 1.00 0.00 C +ATOM 30 HA ALA A 3 4.391 3.452 5.131 1.00 0.00 H +ATOM 31 CB ALA A 3 2.494 2.791 5.897 1.00 0.00 C +ATOM 32 1HB ALA A 3 2.356 3.606 6.460 1.00 0.00 H +ATOM 33 2HB ALA A 3 2.021 2.905 5.023 1.00 0.00 H +ATOM 34 3HB ALA A 3 2.126 1.992 6.373 1.00 0.00 H +ATOM 35 C ALA A 3 4.707 2.470 6.981 1.00 0.00 C +ATOM 36 O ALA A 3 5.367 1.473 7.271 1.00 0.00 O +ATOM 37 OXT ALA A 3 4.658 3.362 7.826 1.00 0.00 O +TER 38 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/SER.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/SER.pdb new file mode 100644 index 0000000000000000000000000000000000000000..87e99178c35fbec5b769dc28d00b639b0ce16d24 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/SER.pdb @@ -0,0 +1,35 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N SER A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H SER A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA SER A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA SER A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB SER A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB SER A 2 2.545 -1.216 3.771 1.00 0.00 H +ATOM 19 2HB SER A 2 3.806 -2.056 3.154 1.00 0.00 H +ATOM 20 OG SER A 2 4.156 -1.246 4.933 1.00 0.00 O +ATOM 21 HG SER A 2 3.847 -2.065 5.417 1.00 0.00 H +ATOM 22 C SER A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 23 O SER A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 24 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 25 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 26 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 27 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 28 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 29 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 30 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 31 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 32 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 33 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 34 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 35 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/THR.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/THR.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bae88bb93df2d3d440fd266892e2212b5a8892ef --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/THR.pdb @@ -0,0 +1,38 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N THR A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H THR A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA THR A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA THR A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB THR A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 HB THR A 2 2.545 -1.219 3.773 1.00 0.00 H +ATOM 19 OG1 THR A 2 4.183 -1.204 4.931 1.00 0.00 O +ATOM 20 CG2 THR A 2 3.920 -2.519 2.940 1.00 0.00 C +ATOM 21 1HG2 THR A 2 3.624 -3.304 3.484 1.00 0.00 H +ATOM 22 2HG2 THR A 2 3.476 -2.548 2.044 1.00 0.00 H +ATOM 23 3HG2 THR A 2 4.912 -2.552 2.820 1.00 0.00 H +ATOM 24 HG1 THR A 2 3.894 -2.013 5.442 1.00 0.00 H +ATOM 25 C THR A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 26 O THR A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 27 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 28 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 29 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 30 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 31 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 32 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 33 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 34 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 35 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 36 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 37 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 38 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/TRP.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/TRP.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b70545afe05eca590348c76ea66c044811d0334 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/TRP.pdb @@ -0,0 +1,48 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N TRP A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H TRP A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA TRP A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA TRP A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB TRP A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB TRP A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB TRP A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG TRP A 2 4.150 -1.319 5.021 1.00 0.00 C +ATOM 21 CD1 TRP A 2 3.934 -2.328 5.952 1.00 0.00 C +ATOM 22 NE1 TRP A 2 4.684 -2.036 7.085 1.00 0.00 N +ATOM 23 CE2 TRP A 2 5.364 -0.846 6.855 1.00 0.00 C +ATOM 24 CD2 TRP A 2 5.034 -0.403 5.579 1.00 0.00 C +ATOM 25 CE3 TRP A 2 5.582 0.778 5.090 1.00 0.00 C +ATOM 26 CZ3 TRP A 2 6.459 1.515 5.877 1.00 0.00 C +ATOM 27 CH2 TRP A 2 6.788 1.073 7.152 1.00 0.00 C +ATOM 28 CZ2 TRP A 2 6.241 -0.108 7.641 1.00 0.00 C +ATOM 29 HD1 TRP A 2 3.342 -3.125 5.828 1.00 0.00 H +ATOM 30 HE1 TRP A 2 4.727 -2.585 7.920 1.00 0.00 H +ATOM 31 HE3 TRP A 2 5.344 1.097 4.172 1.00 0.00 H +ATOM 32 HZ3 TRP A 2 6.852 2.365 5.525 1.00 0.00 H +ATOM 33 HH2 TRP A 2 7.419 1.603 7.718 1.00 0.00 H +ATOM 34 HZ2 TRP A 2 6.478 -0.427 8.559 1.00 0.00 H +ATOM 35 C TRP A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 36 O TRP A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 37 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 38 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 39 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 40 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 41 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 42 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 43 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 44 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 45 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 46 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 47 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 48 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/TYR.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/TYR.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1c25393c4b632dc4744136bc5c910e987b30fba2 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/TYR.pdb @@ -0,0 +1,45 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N TYR A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H TYR A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA TYR A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA TYR A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB TYR A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB TYR A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB TYR A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG TYR A 2 4.157 -1.315 5.029 1.00 0.00 C +ATOM 21 CD1 TYR A 2 3.855 -2.383 5.866 1.00 0.00 C +ATOM 22 CE1 TYR A 2 4.425 -2.458 7.131 1.00 0.00 C +ATOM 23 CZ TYR A 2 5.297 -1.465 7.560 1.00 0.00 C +ATOM 24 CE2 TYR A 2 5.600 -0.396 6.724 1.00 0.00 C +ATOM 25 CD2 TYR A 2 5.029 -0.322 5.459 1.00 0.00 C +ATOM 26 HD1 TYR A 2 3.227 -3.098 5.557 1.00 0.00 H +ATOM 27 HE1 TYR A 2 4.207 -3.227 7.733 1.00 0.00 H +ATOM 28 OH TYR A 2 5.863 -1.539 8.817 1.00 0.00 O +ATOM 29 HE2 TYR A 2 6.227 0.318 7.033 1.00 0.00 H +ATOM 30 HD2 TYR A 2 5.247 0.447 4.857 1.00 0.00 H +ATOM 31 HH TYR A 2 6.454 -0.741 8.937 1.00 0.00 H +ATOM 32 C TYR A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 33 O TYR A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 34 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 35 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 36 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 37 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 38 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 39 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 40 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 41 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 42 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 43 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 44 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 45 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/VAL.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/VAL.pdb new file mode 100644 index 0000000000000000000000000000000000000000..274d7cb317e7c7b904a865dad779e92576ce13c1 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/VAL.pdb @@ -0,0 +1,40 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N VAL A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H VAL A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA VAL A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA VAL A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB VAL A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 HB VAL A 2 3.806 -2.056 3.154 1.00 0.00 H +ATOM 19 CG1 VAL A 2 4.198 -1.250 5.024 1.00 0.00 C +ATOM 20 CG2 VAL A 2 2.031 -1.243 3.854 1.00 0.00 C +ATOM 21 1HG1 VAL A 2 3.903 -2.062 5.527 1.00 0.00 H +ATOM 22 2HG1 VAL A 2 5.192 -1.268 4.914 1.00 0.00 H +ATOM 23 3HG1 VAL A 2 3.933 -0.429 5.531 1.00 0.00 H +ATOM 24 1HG2 VAL A 2 1.769 -2.056 4.374 1.00 0.00 H +ATOM 25 2HG2 VAL A 2 1.756 -0.423 4.355 1.00 0.00 H +ATOM 26 3HG2 VAL A 2 1.577 -1.257 2.963 1.00 0.00 H +ATOM 27 C VAL A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 28 O VAL A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 29 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 30 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 31 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 32 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 33 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 34 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 35 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 36 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 37 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 38 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 39 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 40 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/tmp.rsa b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/tmp.rsa new file mode 100644 index 0000000000000000000000000000000000000000..be852cfd7219714450cbbd0e2f9c6622838ef91f --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/scripts/rsa/tmp.rsa @@ -0,0 +1,23 @@ +>>>> C code +freesasa_residue_sasa sasa_ref[20] = { + {.name = "ALA", .total = 102.31, .main_chain = 46.96, .side_chain = 55.35, .polar = 28.51, .apolar = 73.80}, + {.name = "CYS", .total = 127.09, .main_chain = 45.71, .side_chain = 81.38, .polar = 28.51, .apolar = 98.58}, + {.name = "ASP", .total = 134.50, .main_chain = 45.25, .side_chain = 89.25, .polar = 81.36, .apolar = 53.14}, + {.name = "GLU", .total = 166.09, .main_chain = 45.60, .side_chain = 120.49, .polar = 103.10, .apolar = 63.00}, + {.name = "PHE", .total = 193.15, .main_chain = 44.02, .side_chain = 149.13, .polar = 28.51, .apolar = 164.64}, + {.name = "GLY", .total = 71.50, .main_chain = 71.50, .side_chain = 0.00, .polar = 29.80, .apolar = 41.69}, + {.name = "HIS", .total = 173.15, .main_chain = 44.71, .side_chain = 128.44, .polar = 68.23, .apolar = 104.92}, + {.name = "ILE", .total = 166.62, .main_chain = 38.94, .side_chain = 127.68, .polar = 24.25, .apolar = 142.37}, + {.name = "LYS", .total = 192.51, .main_chain = 45.59, .side_chain = 146.93, .polar = 77.19, .apolar = 115.32}, + {.name = "LEU", .total = 159.40, .main_chain = 45.05, .side_chain = 114.35, .polar = 28.51, .apolar = 130.89}, + {.name = "MET", .total = 185.85, .main_chain = 45.57, .side_chain = 140.28, .polar = 28.51, .apolar = 157.34}, + {.name = "ASN", .total = 137.97, .main_chain = 44.26, .side_chain = 93.71, .polar = 87.92, .apolar = 50.05}, + {.name = "PRO", .total = 131.26, .main_chain = 29.75, .side_chain = 101.50, .polar = 14.98, .apolar = 116.27}, + {.name = "GLN", .total = 172.15, .main_chain = 45.58, .side_chain = 126.57, .polar = 117.24, .apolar = 54.91}, + {.name = "ARG", .total = 232.08, .main_chain = 45.58, .side_chain = 186.50, .polar = 148.95, .apolar = 83.13}, + {.name = "SER", .total = 109.82, .main_chain = 46.67, .side_chain = 63.15, .polar = 54.97, .apolar = 54.85}, + {.name = "THR", .total = 131.81, .main_chain = 40.30, .side_chain = 91.51, .polar = 47.59, .apolar = 84.22}, + {.name = "VAL", .total = 146.03, .main_chain = 44.72, .side_chain = 101.31, .polar = 28.51, .apolar = 117.52}, + {.name = "TRP", .total = 226.33, 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The author +# therefore makes some reservations for there being errors here. + +name: DSSP + +types: +CA 1.87 backbone +C 1.76 backbone +N 1.65 backbone +O 1.40 backbone +SIDE 1.8 sidechain + +atoms: +ANY C C +ANY O O +ANY CA CA +ANY N N +ANY CB SIDE +ANY OXT O +ANY CG SIDE +ANY CG1 SIDE +ANY CG2 SIDE +ANY CD SIDE +ANY CD1 SIDE +ANY CD2 SIDE +ANY CE SIDE +ANY CE1 SIDE +ANY CE2 SIDE +ANY CZ SIDE +ANY OD1 SIDE +ANY OE1 SIDE + +ARG NE SIDE +ARG NH1 SIDE +ARG NH2 SIDE + +ASN ND2 SIDE + +ASP OD2 SIDE + +CYS SG SIDE + +GLN NE2 SIDE + +GLU OE2 SIDE + +HIS ND1 SIDE +HIS NE2 SIDE + +ILE CG1 SIDE +ILE CG2 SIDE + +LYS CE SIDE +LYS NZ SIDE + +MET SD SIDE +MET CE SIDE + +SER OG SIDE + +SEC SE SIDE + +THR OG1 SIDE +THR CG2 SIDE + +TRP NE1 SIDE +TRP CE3 SIDE +TRP CZ2 SIDE +TRP CZ3 SIDE +TRP CH2 SIDE + +TYR OH SIDE \ No newline at end of file diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/share/naccess.config b/aggrescan3d/aggrescan/data/freesasa-2.0.1/share/naccess.config new file mode 100644 index 0000000000000000000000000000000000000000..646f4ca2ead2669c7859abf17d5b74269c340f7a --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/share/naccess.config @@ -0,0 +1,256 @@ +# Contributed by João Rodrigues + +name: NACCESS + +types: +C_ALI 1.87 apolar +C_CAR 1.76 apolar +C_NUC 1.80 apolar +N_AMN 1.50 polar +N_AMD 1.65 polar +N_NUC 1.60 polar +O 1.40 polar +S 1.85 apolar +SE 1.80 apolar +P 1.90 apolar + +atoms: +ANY C C_CAR +ANY O O +ANY CA C_ALI +ANY N N_AMD +ANY CB C_ALI +ANY OXT O +# nucleic acid +ANY P P +ANY OP1 O +ANY OP2 O +ANY OP3 O +ANY O5' O +ANY O4' O +ANY O3' O +ANY O2' O +ANY C5' C_NUC +ANY C4' C_NUC +ANY C3' C_NUC +ANY C2' C_NUC +ANY C1' C_NUC + +ALA CB C_ALI # included so that RSA values will be generated + +ARG CG C_ALI +ARG CD C_ALI +ARG NE N_AMD +ARG CZ C_CAR +ARG NH1 N_AMD +ARG NH2 N_AMD + +ASN CG C_CAR +ASN OD1 O +ASN ND2 N_AMD + +ASP CG C_CAR +ASP OD1 O +ASP OD2 O + +CYS SG S + +GLN CG C_ALI +GLN CD C_CAR +GLN OE1 O +GLN NE2 N_AMD + +GLU CG C_ALI +GLU CD C_CAR +GLU OE1 O +GLU OE2 O + +GLY CA C_ALI # included so that RSA values will be generated + +HIS CG C_CAR +HIS ND1 N_AMD +HIS CD2 C_CAR +HIS NE2 N_AMD +HIS CE1 C_CAR + +ILE CG1 C_ALI +ILE CG2 C_ALI +ILE CD1 C_ALI + +LEU CG C_ALI +LEU CD1 C_ALI +LEU CD2 C_ALI + +LYS CG C_ALI +LYS CD C_ALI +LYS CE C_ALI +LYS NZ N_AMN + +MET CG C_ALI +MET SD S +MET CE C_ALI + +PHE CG C_CAR +PHE CD1 C_CAR +PHE CD2 C_CAR +PHE CE1 C_CAR +PHE CE2 C_CAR +PHE CZ C_CAR + +PRO CG C_ALI +PRO CD C_ALI + +SEC SE SE + +SER OG O + +THR OG1 O +THR CG2 C_ALI + +TRP CG C_CAR +TRP CD1 C_CAR +TRP CD2 C_CAR +TRP NE1 N_AMD +TRP CE2 C_CAR +TRP CE3 C_CAR +TRP CZ2 C_CAR +TRP CZ3 C_CAR +TRP CH2 C_CAR + +TYR CG C_CAR +TYR CD1 C_CAR +TYR CD2 C_CAR +TYR CE1 C_CAR +TYR CE2 C_CAR +TYR CZ C_CAR +TYR OH O + +VAL CG1 C_ALI +VAL CG2 C_ALI + +A N9 N_NUC +A C8 C_NUC +A N7 N_NUC +A C5 C_NUC +A C6 C_NUC +A N6 N_NUC +A N1 N_NUC +A C2 C_NUC +A N3 N_NUC +A C4 C_NUC + +C N1 N_NUC +C C2 C_NUC +C O2 O +C N3 N_NUC +C C4 C_NUC +C N4 N_NUC +C C5 C_NUC +C C6 C_NUC + +G N9 N_NUC +G C8 C_NUC +G N7 N_NUC +G C5 C_NUC +G C6 C_NUC +G O6 O +G N1 N_NUC +G C2 C_NUC +G N2 N_NUC +G N3 N_NUC +G C4 C_NUC + +I N9 N_NUC +I C8 C_NUC +I N7 N_NUC +I C5 C_NUC +I C6 C_NUC +I O6 O +I N1 N_NUC +I C2 C_NUC +I N3 N_NUC +I C4 C_NUC + +T N1 N_NUC +T C2 C_NUC +T O2 O +T N3 N_NUC +T C4 C_NUC +T O4 O +T C5 C_NUC +T C7 C_NUC +T C6 C_NUC + +U N1 N_NUC +U C2 C_NUC +U O2 O +U N3 N_NUC +U C4 C_NUC +U O4 O +U C5 C_NUC +U C6 C_NUC + +DA N9 N_NUC +DA C8 C_NUC +DA N7 N_NUC +DA C5 C_NUC +DA C6 C_NUC +DA N6 N_NUC +DA N1 N_NUC +DA C2 C_NUC +DA N3 N_NUC +DA C4 C_NUC + +DC N1 N_NUC +DC C2 C_NUC +DC O2 O +DC N3 N_NUC +DC C4 C_NUC +DC N4 N_NUC +DC C5 C_NUC +DC C6 C_NUC + +DG N9 N_NUC +DG C8 C_NUC +DG N7 N_NUC +DG C5 C_NUC +DG C6 C_NUC +DG O6 O +DG N1 N_NUC +DG C2 C_NUC +DG N2 N_NUC +DG N3 N_NUC +DG C4 C_NUC + +DI N9 N_NUC +DI C8 C_NUC +DI N7 N_NUC +DI C5 C_NUC +DI C6 C_NUC +DI O6 O +DI N1 N_NUC +DI C2 C_NUC +DI N3 N_NUC +DI C4 C_NUC + +DT N1 N_NUC +DT C2 C_NUC +DT O2 O +DT N3 N_NUC +DT C4 C_NUC +DT O4 O +DT C5 C_NUC +DT C7 C_NUC +DT C6 C_NUC + +DU N1 N_NUC +DU C2 C_NUC +DU O2 O +DU N3 N_NUC +DU C4 C_NUC +DU O4 O +DU C5 C_NUC +DU C6 C_NUC + + + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/share/oons.config b/aggrescan3d/aggrescan/data/freesasa-2.0.1/share/oons.config new file mode 100644 index 0000000000000000000000000000000000000000..3d8bca0002c8bf8499b62955ad7456acf036dd8d --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/share/oons.config @@ -0,0 +1,193 @@ +# The sample configuration below shows the OONS configuration, which +# was the default in older version of FreeSASA. It is also available +# as the global variable freesasa_oons_classifier. + +name: OONS + +types: # the types of atoms with atom radius and class +C_ALI 2.00 apolar +C_ARO 1.75 apolar +C_CAR 1.55 polar +N 1.55 polar +O 1.40 polar # carbo- and hydroxyl oxygen have the same radius in OONS +S 2.00 polar + +# Phosphorus and Selenium +P 1.80 polar +SE 1.90 polar + +# Unknown polar, for ASX and GLX +U_POL 1.5 polar + +# Water +WATER 1.40 polar + +atoms: +ANY C C_CAR +ANY O O +ANY CA C_ALI +ANY N N +ANY CB C_ALI +ANY OXT O + +## DNA/RNA +# PO4 +ANY P P +ANY OP1 O +ANY OP2 O +ANY OP3 O +ANY O5' O +# Sugar +ANY C5' C_ALI +ANY C4' C_ARO +ANY O4' O +ANY C3' C_ARO +ANY O3' O +ANY C2' C_ARO +ANY O2' O +ANY C1' C_ARO +# Sidechains +ANY N1 N +ANY N2 N +ANY N3 N +ANY N4 N +ANY N6 N +ANY N7 N +ANY N9 N +ANY C2 C_ARO +ANY C4 C_ARO +ANY C5 C_ARO +ANY C6 C_ARO +ANY C7 C_ARO +ANY C8 C_ARO +ANY O2 O +ANY O4 O +ANY O6 O +# Methylation +ANY CM2 C_ALI + +ARG CG C_ALI +ARG CD C_ALI +ARG NE N +ARG CZ C_ALI +ARG NH1 N +ARG NH2 N + +ASN CG C_CAR +ASN OD1 O +ASN ND2 N + +ASP CG C_CAR +ASP OD1 O +ASP OD2 O + +CYS SG S + +GLN CG C_ALI +GLN CD C_CAR +GLN OE1 O +GLN NE2 N + +GLU CG C_ALI +GLU CD C_CAR +GLU OE1 O +GLU OE2 O + +HIS CG C_ARO +HIS ND1 N +HIS CD2 C_ARO +HIS NE2 N +HIS CE1 C_ARO + +ILE CG1 C_ALI +ILE CG2 C_ALI +ILE CD1 C_ALI + +LEU CG C_ALI +LEU CD1 C_ALI +LEU CD2 C_ALI + +LYS CG C_ALI +LYS CD C_ALI +LYS CE C_ALI +LYS NZ N + +MET CG C_ALI +MET SD S +MET CE C_ALI + +PHE CG C_ARO +PHE CD1 C_ARO +PHE CD2 C_ARO +PHE CE1 C_ARO +PHE CE2 C_ARO +PHE CZ C_ARO + +PRO CB C_ARO +PRO CG C_ARO +PRO CD C_ARO + +SER OG O + +THR OG1 O +THR CG2 C_ALI + +TRP CG C_ARO +TRP CD1 C_ARO +TRP CD2 C_ARO +TRP NE1 N +TRP CE2 C_ARO +TRP CE3 C_ARO +TRP CZ2 C_ARO +TRP CZ3 C_ARO +TRP CH2 C_ARO + +TYR CG C_ARO +TYR CD1 C_ARO +TYR CD2 C_ARO +TYR CE1 C_ARO +TYR CE2 C_ARO +TYR CZ C_ARO +TYR OH O + +VAL CG1 C_ALI +VAL CG2 C_ALI + +ASX CG C_CAR +ASX XD1 U_POL +ASX XD2 U_POL +ASX AD1 U_POL +ASX AD2 U_POL + +GLX CG C_ALI +GLX CD C_CAR +GLX XE1 U_POL +GLX XE2 U_POL +GLX AE1 U_POL +GLX AE2 U_POL + +# Seleno-cystein +SEC SE SE +CSE SE SE # is this really used? + +# Pyrolysine +PYL CG C_ALI +PYL CD C_ALI +PYL CE C_ALI +PYL NZ N +PYL O2 O +PYL C2 C_CAR +PYL CA2 C_ARO +PYL CB2 C_ALI +PYL CG2 C_ARO +PYL CD2 C_ARO +PYL CE2 C_ARO +PYL N2 N + +# capping groups +ACE CH3 C_ALI + +NH2 NH2 N + +# water +HOH O WATER diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/share/protor.config b/aggrescan3d/aggrescan/data/freesasa-2.0.1/share/protor.config new file mode 100644 index 0000000000000000000000000000000000000000..c135d7838eca98a9e65bfc009193f1aeb9f752bf --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/share/protor.config @@ -0,0 +1,581 @@ +# based on: +# Tsai, J., Taylor, R., Chothia, C., & Gerstein, M. (1999). The +# packing density in proteins: standard radii and volumes. Journal of +# molecular biology, 290(1), 253-266. + +# Automatically generated from CONECT records for 24 amino acids (20 +# ordinary plus SEC, PYL, ASX and GLX), ACE and NH2 capping groups, +# and a number of nucleic acids. The peptide backbone N is classed as +# N3H2, but should be N3H1. Since these have the same radius this +# error has not been corrected. + +# The code that finds the properties of each residue does a linear +# search through the list of residues. If the list is long, the +# ordering could potentially have an impact on performance. It is +# therefore recommended to keep the regular amino acids at the +# top. With the current, relatively short list, the time spent +# classifying atoms is however negligible compared to the actual SASA +# calculation. + +name: ProtOr + +types: +# from paper +C3H0 1.61 apolar +C3H1 1.76 apolar +C4H1 1.88 apolar +C4H2 1.88 apolar +C4H3 1.88 apolar +N3H0 1.64 polar +N3H1 1.64 polar +N3H2 1.64 polar +N4H3 1.64 polar +O1H0 1.42 polar +O2H1 1.46 polar +S2H0 1.77 polar +S2H1 1.77 polar + +# Nucleic acids +P4H0 1.8 polar +O2H0 1.46 polar + +# extra +O2H2 1.46 polar # Water +SE2H1 1.9 polar # SEC +X1H0 1.5 polar # ASX, GLX +N2H0 1.64 polar # PYL +N2H2 1.64 polar # N2H2 is really N3H2 + + +atoms: +# Since these were automatically generated, ANY is skipped +ALA N N3H2 +ALA CA C4H1 +ALA C C3H0 +ALA O O1H0 +ALA CB C4H3 +ALA OXT O2H1 + +ARG N N3H2 +ARG CA C4H1 +ARG C C3H0 +ARG O O1H0 +ARG CB C4H2 +ARG CG C4H2 +ARG CD C4H2 +ARG NE N3H1 +ARG CZ C3H0 +ARG NH1 N3H2 +ARG NH2 N3H2 +ARG OXT O2H1 + +ASN N N3H2 +ASN CA C4H1 +ASN C C3H0 +ASN O O1H0 +ASN CB C4H2 +ASN CG C3H0 +ASN OD1 O1H0 +ASN ND2 N3H2 +ASN OXT O2H1 + +ASP N N3H2 +ASP CA C4H1 +ASP C C3H0 +ASP O O1H0 +ASP CB C4H2 +ASP CG C3H0 +ASP OD1 O1H0 +ASP OD2 O2H1 +ASP OXT O2H1 + +CYS N N3H2 +CYS CA C4H1 +CYS C C3H0 +CYS O O1H0 +CYS CB C4H2 +CYS SG S2H1 +CYS OXT O2H1 + +GLN N N3H2 +GLN CA C4H1 +GLN C C3H0 +GLN O O1H0 +GLN CB C4H2 +GLN CG C4H2 +GLN CD C3H0 +GLN OE1 O1H0 +GLN NE2 N3H2 +GLN OXT O2H1 +GLU N N3H2 +GLU CA C4H1 +GLU C C3H0 +GLU O O1H0 +GLU CB C4H2 +GLU CG C4H2 +GLU CD C3H0 +GLU OE1 O1H0 +GLU OE2 O2H1 +GLU OXT O2H1 + +GLY N N3H2 +GLY CA C4H2 +GLY C C3H0 +GLY O O1H0 +GLY OXT O2H1 + +HIS N N3H2 +HIS CA C4H1 +HIS C C3H0 +HIS O O1H0 +HIS CB C4H2 +HIS CG C3H0 +HIS ND1 N3H1 +HIS CD2 C3H1 +HIS CE1 C3H1 +HIS NE2 N3H1 +HIS OXT O2H1 + +ILE N N3H2 +ILE CA C4H1 +ILE C C3H0 +ILE O O1H0 +ILE CB C4H1 +ILE CG1 C4H2 +ILE CG2 C4H3 +ILE CD1 C4H3 +ILE OXT O2H1 + +LEU N N3H2 +LEU CA C4H1 +LEU C C3H0 +LEU O O1H0 +LEU CB C4H2 +LEU CG C4H1 +LEU CD1 C4H3 +LEU CD2 C4H3 +LEU OXT O2H1 + +LYS N N3H2 +LYS CA C4H1 +LYS C C3H0 +LYS O O1H0 +LYS CB C4H2 +LYS CG C4H2 +LYS CD C4H2 +LYS CE C4H2 +LYS NZ N4H3 +LYS OXT O2H1 + +MET N N3H2 +MET CA C4H1 +MET C C3H0 +MET O O1H0 +MET CB C4H2 +MET CG C4H2 +MET SD S2H0 +MET CE C4H3 +MET OXT O2H1 + +PHE N N3H2 +PHE CA C4H1 +PHE C C3H0 +PHE O O1H0 +PHE CB C4H2 +PHE CG C3H0 +PHE CD1 C3H1 +PHE CD2 C3H1 +PHE CE1 C3H1 +PHE CE2 C3H1 +PHE CZ C3H1 +PHE OXT O2H1 + +PRO N N3H1 +PRO CA C4H1 +PRO C C3H0 +PRO O O1H0 +PRO CB C4H2 +PRO CG C4H2 +PRO CD C4H2 +PRO OXT O2H1 + +SER N N3H2 +SER CA C4H1 +SER C C3H0 +SER O O1H0 +SER CB C4H2 +SER OG O2H1 +SER OXT O2H1 + +THR N N3H2 +THR CA C4H1 +THR C C3H0 +THR O O1H0 +THR CB C4H1 +THR OG1 O2H1 +THR CG2 C4H3 +THR OXT O2H1 + +TRP N N3H2 +TRP CA C4H1 +TRP C C3H0 +TRP O O1H0 +TRP CB C4H2 +TRP CG C3H0 +TRP CD1 C3H1 +TRP CD2 C3H0 +TRP NE1 N3H1 +TRP CE2 C3H0 +TRP CE3 C3H1 +TRP CZ2 C3H1 +TRP CZ3 C3H1 +TRP CH2 C3H1 +TRP OXT O2H1 + +TYR N N3H2 +TYR CA C4H1 +TYR C C3H0 +TYR O O1H0 +TYR CB C4H2 +TYR CG C3H0 +TYR CD1 C3H1 +TYR CD2 C3H1 +TYR CE1 C3H1 +TYR CE2 C3H1 +TYR CZ C3H0 +TYR OH O2H1 +TYR OXT O2H1 + +VAL N N3H2 +VAL CA C4H1 +VAL C C3H0 +VAL O O1H0 +VAL CB C4H1 +VAL CG1 C4H3 +VAL CG2 C4H3 +VAL OXT O2H1 + +ASX N N3H2 +ASX CA C4H1 +ASX C C3H0 +ASX O O1H0 +ASX CB C4H2 +ASX CG C3H0 +ASX XD1 X1H0 +ASX XD2 X1H0 +ASX OXT O2H1 + +GLX N N3H2 +GLX CA C4H1 +GLX C C3H0 +GLX O O1H0 +GLX CB C4H2 +GLX CG C4H2 +GLX CD C3H0 +GLX XE1 X1H0 +GLX XE2 X1H0 +GLX OXT O2H1 + +PYL CB2 C4H3 +PYL CG2 C4H1 +PYL CD2 C4H2 +PYL CE2 C3H1 +PYL N2 N2H0 +PYL CA2 C4H1 +PYL C2 C3H0 +PYL O2 O1H0 +PYL NZ N3H1 +PYL CE C4H2 +PYL CD C4H2 +PYL CG C4H2 +PYL CB C4H2 +PYL CA C4H1 +PYL C C3H0 +PYL OXT O2H1 +PYL O O1H0 +PYL N N3H2 + +SEC N N3H2 +SEC CA C4H1 +SEC CB C4H2 +SEC SE SE2H1 +SEC C C3H0 +SEC O O1H0 +SEC OXT O2H1 + +HOH O O2H2 + +NH2 N N2H2 + +ACE C C3H1 +ACE O O1H0 +ACE CH3 C4H3 + +A OP3 O2H1 +A P P4H0 +A OP1 O1H0 +A OP2 O2H1 +A O5' O2H0 +A C5' C4H2 +A C4' C4H1 +A O4' O2H0 +A C3' C4H1 +A O3' O2H1 +A C2' C4H1 +A O2' O2H1 +A C1' C4H1 +A N9 N3H0 +A C8 C3H1 +A N7 N2H0 +A C5 C3H0 +A C6 C3H0 +A N6 N3H2 +A N1 N2H0 +A C2 C3H1 +A N3 N2H0 +A C4 C3H0 + +C OP3 O2H1 +C P P4H0 +C OP1 O1H0 +C OP2 O2H1 +C O5' O2H0 +C C5' C4H2 +C C4' C4H1 +C O4' O2H0 +C C3' C4H1 +C O3' O2H1 +C C2' C4H1 +C O2' O2H1 +C C1' C4H1 +C N1 N3H0 +C C2 C3H0 +C O2 O1H0 +C N3 N2H0 +C C4 C3H0 +C N4 N3H2 +C C5 C3H1 +C C6 C3H1 + +G OP3 O2H1 +G P P4H0 +G OP1 O1H0 +G OP2 O2H1 +G O5' O2H0 +G C5' C4H2 +G C4' C4H1 +G O4' O2H0 +G C3' C4H1 +G O3' O2H1 +G C2' C4H1 +G O2' O2H1 +G C1' C4H1 +G N9 N3H0 +G C8 C3H1 +G N7 N2H0 +G C5 C3H0 +G C6 C3H0 +G O6 O1H0 +G N1 N3H1 +G C2 C3H0 +G N2 N3H2 +G N3 N2H0 +G C4 C3H0 + +I OP3 O2H1 +I P P4H0 +I OP1 O1H0 +I OP2 O2H1 +I O5' O2H0 +I C5' C4H2 +I C4' C4H1 +I O4' O2H0 +I C3' C4H1 +I O3' O2H1 +I C2' C4H1 +I O2' O2H1 +I C1' C4H1 +I N9 N3H0 +I C8 C3H1 +I N7 N2H0 +I C5 C3H0 +I C6 C3H0 +I O6 O1H0 +I N1 N3H1 +I C2 C3H1 +I N3 N2H0 +I C4 C3H0 + +T OP3 O2H1 +T P P4H0 +T OP1 O1H0 +T OP2 O2H1 +T O5' O2H0 +T C5' C4H2 +T C4' C4H1 +T O4' O2H0 +T C3' C4H1 +T O3' O2H1 +T C2' C4H2 +T C1' C4H1 +T N1 N3H0 +T C2 C3H0 +T O2 O1H0 +T N3 N3H1 +T C4 C3H0 +T O4 O1H0 +T C5 C3H0 +T C7 C4H3 +T C6 C3H1 + +U OP3 O2H1 +U P P4H0 +U OP1 O1H0 +U OP2 O2H1 +U O5' O2H0 +U C5' C4H2 +U C4' C4H1 +U O4' O2H0 +U C3' C4H1 +U O3' O2H1 +U C2' C4H1 +U O2' O2H1 +U C1' C4H1 +U N1 N3H0 +U C2 C3H0 +U O2 O1H0 +U N3 N3H1 +U C4 C3H0 +U O4 O1H0 +U C5 C3H1 +U C6 C3H1 + + +DA OP3 O2H1 +DA P P4H0 +DA OP1 O1H0 +DA OP2 O2H1 +DA O5' O2H0 +DA C5' C4H2 +DA C4' C4H1 +DA O4' O2H0 +DA C3' C4H1 +DA O3' O2H1 +DA C2' C4H2 +DA C1' C4H1 +DA N9 N3H0 +DA C8 C3H1 +DA N7 N2H0 +DA C5 C3H0 +DA C6 C3H0 +DA N6 N3H2 +DA N1 N2H0 +DA C2 C3H1 +DA N3 N2H0 +DA C4 C3H0 +DC OP3 O2H1 +DC P P4H0 +DC OP1 O1H0 +DC OP2 O2H1 +DC O5' O2H0 +DC C5' C4H2 +DC C4' C4H1 +DC O4' O2H0 +DC C3' C4H1 +DC O3' O2H1 +DC C2' C4H2 +DC C1' C4H1 +DC N1 N3H0 +DC C2 C3H0 +DC O2 O1H0 +DC N3 N2H0 +DC C4 C3H0 +DC N4 N3H2 +DC C5 C3H1 +DC C6 C3H1 +DG OP3 O2H1 +DG P P4H0 +DG OP1 O1H0 +DG OP2 O2H1 +DG O5' O2H0 +DG C5' C4H2 +DG C4' C4H1 +DG O4' O2H0 +DG C3' C4H1 +DG O3' O2H1 +DG C2' C4H2 +DG C1' C4H1 +DG N9 N3H0 +DG C8 C3H1 +DG N7 N2H0 +DG C5 C3H0 +DG C6 C3H0 +DG O6 O1H0 +DG N1 N3H1 +DG C2 C3H0 +DG N2 N3H2 +DG N3 N2H0 +DG C4 C3H0 +DI OP3 O2H1 +DI P P4H0 +DI OP1 O1H0 +DI OP2 O2H1 +DI O5' O2H0 +DI C5' C4H2 +DI C4' C4H1 +DI O4' O2H0 +DI C3' C4H1 +DI O3' O2H1 +DI C2' C4H2 +DI C1' C4H1 +DI N9 N3H0 +DI C8 C3H1 +DI N7 N2H0 +DI C5 C3H0 +DI C6 C3H0 +DI O6 O1H0 +DI N1 N3H1 +DI C2 C3H1 +DI N3 N2H0 +DI C4 C3H0 +DT OP3 O2H1 +DT P P4H0 +DT OP1 O1H0 +DT OP2 O2H1 +DT O5' O2H0 +DT C5' C4H2 +DT C4' C4H1 +DT O4' O2H0 +DT C3' C4H1 +DT O3' O2H1 +DT C2' C4H2 +DT C1' C4H1 +DT N1 N3H0 +DT C2 C3H0 +DT O2 O1H0 +DT N3 N3H1 +DT C4 C3H0 +DT O4 O1H0 +DT C5 C3H0 +DT C7 C4H3 +DT C6 C3H1 +DU OP3 O2H1 +DU P P4H0 +DU OP1 O1H0 +DU OP2 O2H1 +DU O5' O2H0 +DU C5' C4H2 +DU C4' C4H1 +DU O4' O2H0 +DU C3' C4H1 +DU O3' O2H1 +DU C2' C4H2 +DU C1' C4H1 +DU N1 N3H0 +DU C2 C3H0 +DU O2 O1H0 +DU N3 N3H1 +DU C4 C3H0 +DU O4 O1H0 +DU C5 C3H1 +DU C6 C3H1 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/classifier.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/classifier.Po new file mode 100644 index 0000000000000000000000000000000000000000..cf2f19457f668ea16f67bdccbcddaec0f1f77b8e --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/classifier.Po @@ -0,0 +1,151 @@ +classifier.o: classifier.c /usr/include/stdc-predef.h ../config.h \ + /usr/include/stdio.h /usr/include/features.h \ + /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h /usr/include/stdlib.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/assert.h \ + /usr/include/string.h /usr/include/xlocale.h \ + /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h /usr/include/strings.h \ + /usr/include/errno.h /usr/include/x86_64-linux-gnu/bits/errno.h \ + /usr/include/linux/errno.h /usr/include/x86_64-linux-gnu/asm/errno.h \ + /usr/include/asm-generic/errno.h /usr/include/asm-generic/errno-base.h \ + classifier.h freesasa_internal.h freesasa.h coord.h + +/usr/include/stdc-predef.h: + +../config.h: + +/usr/include/stdio.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +/usr/include/stdlib.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/assert.h: + +/usr/include/string.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +/usr/include/strings.h: + +/usr/include/errno.h: + +/usr/include/x86_64-linux-gnu/bits/errno.h: + +/usr/include/linux/errno.h: + +/usr/include/x86_64-linux-gnu/asm/errno.h: + +/usr/include/asm-generic/errno.h: + +/usr/include/asm-generic/errno-base.h: + +classifier.h: + +freesasa_internal.h: + +freesasa.h: + +coord.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/classifier_naccess.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/classifier_naccess.Po new file mode 100644 index 0000000000000000000000000000000000000000..58fe4d72d2d1b5668edfa71a0269d0059dd87bc6 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/classifier_naccess.Po @@ -0,0 +1,59 @@ +classifier_naccess.o: classifier_naccess.c /usr/include/stdc-predef.h \ + classifier.h freesasa_internal.h /usr/include/stdio.h \ + /usr/include/features.h /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h freesasa.h coord.h + +/usr/include/stdc-predef.h: + +classifier.h: + +freesasa_internal.h: + +/usr/include/stdio.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +freesasa.h: + +coord.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/classifier_oons.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/classifier_oons.Po new file mode 100644 index 0000000000000000000000000000000000000000..ac0d8557868ffa69b2f849bed61d59935a748272 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/classifier_oons.Po @@ -0,0 +1,59 @@ +classifier_oons.o: classifier_oons.c /usr/include/stdc-predef.h \ + classifier.h freesasa_internal.h /usr/include/stdio.h \ + /usr/include/features.h /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h freesasa.h coord.h + +/usr/include/stdc-predef.h: + +classifier.h: + +freesasa_internal.h: + +/usr/include/stdio.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +freesasa.h: + +coord.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/classifier_protor.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/classifier_protor.Po new file mode 100644 index 0000000000000000000000000000000000000000..3aa6c0597da986ef610f06db8ba7a8f348dbf7a0 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/classifier_protor.Po @@ -0,0 +1,59 @@ +classifier_protor.o: classifier_protor.c /usr/include/stdc-predef.h \ + classifier.h freesasa_internal.h /usr/include/stdio.h \ + /usr/include/features.h /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h freesasa.h coord.h + +/usr/include/stdc-predef.h: + +classifier.h: + +freesasa_internal.h: + +/usr/include/stdio.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +freesasa.h: + +coord.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/coord.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/coord.Po new file mode 100644 index 0000000000000000000000000000000000000000..e28736f9f0f5df9b69f8ee89f68bb24feec07586 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/coord.Po @@ -0,0 +1,162 @@ +coord.o: coord.c /usr/include/stdc-predef.h ../config.h \ + /usr/include/stdlib.h /usr/include/features.h \ + /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/string.h \ + /usr/include/xlocale.h /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h /usr/include/assert.h \ + /usr/include/math.h /usr/include/x86_64-linux-gnu/bits/math-vector.h \ + /usr/include/x86_64-linux-gnu/bits/libm-simd-decl-stubs.h \ + /usr/include/x86_64-linux-gnu/bits/huge_val.h \ + /usr/include/x86_64-linux-gnu/bits/huge_valf.h \ + /usr/include/x86_64-linux-gnu/bits/huge_vall.h \ + /usr/include/x86_64-linux-gnu/bits/inf.h \ + /usr/include/x86_64-linux-gnu/bits/nan.h \ + /usr/include/x86_64-linux-gnu/bits/mathdef.h \ + /usr/include/x86_64-linux-gnu/bits/mathcalls.h \ + /usr/include/x86_64-linux-gnu/bits/mathinline.h freesasa_internal.h \ + /usr/include/stdio.h /usr/include/libio.h /usr/include/_G_config.h \ + /usr/include/wchar.h /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h freesasa.h coord.h + +/usr/include/stdc-predef.h: + +../config.h: + +/usr/include/stdlib.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/string.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +/usr/include/assert.h: + +/usr/include/math.h: + +/usr/include/x86_64-linux-gnu/bits/math-vector.h: + +/usr/include/x86_64-linux-gnu/bits/libm-simd-decl-stubs.h: + +/usr/include/x86_64-linux-gnu/bits/huge_val.h: + +/usr/include/x86_64-linux-gnu/bits/huge_valf.h: + +/usr/include/x86_64-linux-gnu/bits/huge_vall.h: + +/usr/include/x86_64-linux-gnu/bits/inf.h: + +/usr/include/x86_64-linux-gnu/bits/nan.h: + +/usr/include/x86_64-linux-gnu/bits/mathdef.h: + +/usr/include/x86_64-linux-gnu/bits/mathcalls.h: + +/usr/include/x86_64-linux-gnu/bits/mathinline.h: + +freesasa_internal.h: + +/usr/include/stdio.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +freesasa.h: + +coord.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/example.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/example.Po new file mode 100644 index 0000000000000000000000000000000000000000..134c4f99339a2c9a13278fa041d0b5b85216e084 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/example.Po @@ -0,0 +1,108 @@ +example.o: example.c /usr/include/stdc-predef.h /usr/include/stdlib.h \ + /usr/include/features.h /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/stdio.h \ + /usr/include/libio.h /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h freesasa.h + +/usr/include/stdc-predef.h: + +/usr/include/stdlib.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/stdio.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +freesasa.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/freesasa.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/freesasa.Po new file mode 100644 index 0000000000000000000000000000000000000000..94c9ede3d8b4a568e4fa6d39ad97e691bf92fa48 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/freesasa.Po @@ -0,0 +1,131 @@ +freesasa.o: freesasa.c /usr/include/stdc-predef.h ../config.h \ + /usr/include/stdlib.h /usr/include/features.h \ + /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/string.h \ + /usr/include/xlocale.h /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h /usr/include/assert.h \ + freesasa_internal.h /usr/include/stdio.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h freesasa.h coord.h + +/usr/include/stdc-predef.h: + +../config.h: + +/usr/include/stdlib.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/string.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +/usr/include/assert.h: + +freesasa_internal.h: + +/usr/include/stdio.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +freesasa.h: + +coord.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/json.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/json.Po new file mode 100644 index 0000000000000000000000000000000000000000..9ce06a81ea45b2883a6faf07a0d2136bb2a4e647 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/json.Po @@ -0,0 +1 @@ +# dummy diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/lexer.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/lexer.Po new file mode 100644 index 0000000000000000000000000000000000000000..c2475e99a78fc841d3b82a8d76b851f759e4674f --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/lexer.Po @@ -0,0 +1,155 @@ +lexer.o: lexer.c /usr/include/stdc-predef.h /usr/include/stdio.h \ + /usr/include/features.h /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h /usr/include/string.h \ + /usr/include/xlocale.h /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h /usr/include/stdlib.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h /usr/include/errno.h \ + /usr/include/x86_64-linux-gnu/bits/errno.h /usr/include/linux/errno.h \ + /usr/include/x86_64-linux-gnu/asm/errno.h \ + /usr/include/asm-generic/errno.h /usr/include/asm-generic/errno-base.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/inttypes.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdint.h /usr/include/stdint.h \ + /usr/include/x86_64-linux-gnu/bits/wchar.h selection.h parser.h \ + freesasa_internal.h freesasa.h coord.h + +/usr/include/stdc-predef.h: + +/usr/include/stdio.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +/usr/include/string.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/stdlib.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +/usr/include/errno.h: + +/usr/include/x86_64-linux-gnu/bits/errno.h: + +/usr/include/linux/errno.h: + +/usr/include/x86_64-linux-gnu/asm/errno.h: + +/usr/include/asm-generic/errno.h: + +/usr/include/asm-generic/errno-base.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/inttypes.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdint.h: + +/usr/include/stdint.h: + +/usr/include/x86_64-linux-gnu/bits/wchar.h: + +selection.h: + +parser.h: + +freesasa_internal.h: + +freesasa.h: + +coord.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/log.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/log.Po new file mode 100644 index 0000000000000000000000000000000000000000..d940bca8815c852097da57c8988384413e024375 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/log.Po @@ -0,0 +1,148 @@ +log.o: log.c /usr/include/stdc-predef.h ../config.h /usr/include/stdio.h \ + /usr/include/features.h /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h /usr/include/stdlib.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/string.h \ + /usr/include/xlocale.h /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h /usr/include/errno.h \ + /usr/include/x86_64-linux-gnu/bits/errno.h /usr/include/linux/errno.h \ + /usr/include/x86_64-linux-gnu/asm/errno.h \ + /usr/include/asm-generic/errno.h /usr/include/asm-generic/errno-base.h \ + /usr/include/assert.h freesasa_internal.h freesasa.h coord.h \ + classifier.h + +/usr/include/stdc-predef.h: + +../config.h: + +/usr/include/stdio.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +/usr/include/stdlib.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/string.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +/usr/include/errno.h: + +/usr/include/x86_64-linux-gnu/bits/errno.h: + +/usr/include/linux/errno.h: + +/usr/include/x86_64-linux-gnu/asm/errno.h: + +/usr/include/asm-generic/errno.h: + +/usr/include/asm-generic/errno-base.h: + +/usr/include/assert.h: + +freesasa_internal.h: + +freesasa.h: + +coord.h: + +classifier.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/main.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/main.Po new file mode 100644 index 0000000000000000000000000000000000000000..34b196727d32091068db4deea7e0281954fd8e9b --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/main.Po @@ -0,0 +1,158 @@ +main.o: main.c /usr/include/stdc-predef.h ../config.h \ + /usr/include/stdio.h /usr/include/features.h \ + /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h /usr/include/stdlib.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/unistd.h \ + /usr/include/x86_64-linux-gnu/bits/posix_opt.h \ + /usr/include/x86_64-linux-gnu/bits/environments.h \ + /usr/include/x86_64-linux-gnu/bits/confname.h /usr/include/getopt.h \ + /usr/include/x86_64-linux-gnu/bits/unistd.h /usr/include/assert.h \ + /usr/include/errno.h /usr/include/x86_64-linux-gnu/bits/errno.h \ + /usr/include/linux/errno.h /usr/include/x86_64-linux-gnu/asm/errno.h \ + /usr/include/asm-generic/errno.h /usr/include/asm-generic/errno-base.h \ + /usr/include/string.h /usr/include/xlocale.h \ + /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h freesasa.h + +/usr/include/stdc-predef.h: + +../config.h: + +/usr/include/stdio.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +/usr/include/stdlib.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/unistd.h: + +/usr/include/x86_64-linux-gnu/bits/posix_opt.h: + +/usr/include/x86_64-linux-gnu/bits/environments.h: + +/usr/include/x86_64-linux-gnu/bits/confname.h: + +/usr/include/getopt.h: + +/usr/include/x86_64-linux-gnu/bits/unistd.h: + +/usr/include/assert.h: + +/usr/include/errno.h: + +/usr/include/x86_64-linux-gnu/bits/errno.h: + +/usr/include/linux/errno.h: + +/usr/include/x86_64-linux-gnu/asm/errno.h: + +/usr/include/asm-generic/errno.h: + +/usr/include/asm-generic/errno-base.h: + +/usr/include/string.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +freesasa.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/nb.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/nb.Po new file mode 100644 index 0000000000000000000000000000000000000000..a3e12cfae6c55f16679f471d78d281ecdab55c80 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/nb.Po @@ -0,0 +1,151 @@ +nb.o: nb.c /usr/include/stdc-predef.h ../config.h /usr/include/stdlib.h \ + /usr/include/features.h /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/math.h \ + /usr/include/x86_64-linux-gnu/bits/math-vector.h \ + /usr/include/x86_64-linux-gnu/bits/libm-simd-decl-stubs.h \ + /usr/include/x86_64-linux-gnu/bits/huge_val.h \ + /usr/include/x86_64-linux-gnu/bits/huge_valf.h \ + /usr/include/x86_64-linux-gnu/bits/huge_vall.h \ + /usr/include/x86_64-linux-gnu/bits/inf.h \ + /usr/include/x86_64-linux-gnu/bits/nan.h \ + /usr/include/x86_64-linux-gnu/bits/mathdef.h \ + /usr/include/x86_64-linux-gnu/bits/mathcalls.h \ + /usr/include/x86_64-linux-gnu/bits/mathinline.h /usr/include/assert.h \ + freesasa_internal.h /usr/include/stdio.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h freesasa.h coord.h nb.h + +/usr/include/stdc-predef.h: + +../config.h: + +/usr/include/stdlib.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/math.h: + +/usr/include/x86_64-linux-gnu/bits/math-vector.h: + +/usr/include/x86_64-linux-gnu/bits/libm-simd-decl-stubs.h: + +/usr/include/x86_64-linux-gnu/bits/huge_val.h: + +/usr/include/x86_64-linux-gnu/bits/huge_valf.h: + +/usr/include/x86_64-linux-gnu/bits/huge_vall.h: + +/usr/include/x86_64-linux-gnu/bits/inf.h: + +/usr/include/x86_64-linux-gnu/bits/nan.h: + +/usr/include/x86_64-linux-gnu/bits/mathdef.h: + +/usr/include/x86_64-linux-gnu/bits/mathcalls.h: + +/usr/include/x86_64-linux-gnu/bits/mathinline.h: + +/usr/include/assert.h: + +freesasa_internal.h: + +/usr/include/stdio.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +freesasa.h: + +coord.h: + +nb.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/node.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/node.Po new file mode 100644 index 0000000000000000000000000000000000000000..25f33ee9816eb8465eb429d8c6105944c812437f --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/node.Po @@ -0,0 +1,134 @@ +node.o: node.c /usr/include/stdc-predef.h ../config.h \ + /usr/include/stdlib.h /usr/include/features.h \ + /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/string.h \ + /usr/include/xlocale.h /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h /usr/include/assert.h \ + freesasa_internal.h /usr/include/stdio.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h freesasa.h coord.h \ + classifier.h + +/usr/include/stdc-predef.h: + +../config.h: + +/usr/include/stdlib.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/string.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +/usr/include/assert.h: + +freesasa_internal.h: + +/usr/include/stdio.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +freesasa.h: + +coord.h: + +classifier.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/parser.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/parser.Po new file mode 100644 index 0000000000000000000000000000000000000000..dc8bb58e8f0d321fd363529f5a5a9995e2f307fc --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/parser.Po @@ -0,0 +1,167 @@ +parser.o: parser.c /usr/include/stdc-predef.h selection.h parser.h \ + lexer.h /usr/include/stdio.h /usr/include/features.h \ + /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h /usr/include/string.h \ + /usr/include/xlocale.h /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h /usr/include/stdlib.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h /usr/include/errno.h \ + /usr/include/x86_64-linux-gnu/bits/errno.h /usr/include/linux/errno.h \ + /usr/include/x86_64-linux-gnu/asm/errno.h \ + /usr/include/asm-generic/errno.h /usr/include/asm-generic/errno-base.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/inttypes.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdint.h /usr/include/stdint.h \ + /usr/include/x86_64-linux-gnu/bits/wchar.h /usr/include/unistd.h \ + /usr/include/x86_64-linux-gnu/bits/posix_opt.h \ + /usr/include/x86_64-linux-gnu/bits/environments.h \ + /usr/include/x86_64-linux-gnu/bits/confname.h /usr/include/getopt.h \ + /usr/include/x86_64-linux-gnu/bits/unistd.h + +/usr/include/stdc-predef.h: + +selection.h: + +parser.h: + +lexer.h: + +/usr/include/stdio.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +/usr/include/string.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/stdlib.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +/usr/include/errno.h: + +/usr/include/x86_64-linux-gnu/bits/errno.h: + +/usr/include/linux/errno.h: + +/usr/include/x86_64-linux-gnu/asm/errno.h: + +/usr/include/asm-generic/errno.h: + +/usr/include/asm-generic/errno-base.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/inttypes.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdint.h: + +/usr/include/stdint.h: + +/usr/include/x86_64-linux-gnu/bits/wchar.h: + +/usr/include/unistd.h: + +/usr/include/x86_64-linux-gnu/bits/posix_opt.h: + +/usr/include/x86_64-linux-gnu/bits/environments.h: + +/usr/include/x86_64-linux-gnu/bits/confname.h: + +/usr/include/getopt.h: + +/usr/include/x86_64-linux-gnu/bits/unistd.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/pdb.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/pdb.Po new file mode 100644 index 0000000000000000000000000000000000000000..14fc51c9484279909f8d303e01cc787f4e1e3b81 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/pdb.Po @@ -0,0 +1,147 @@ +pdb.o: pdb.c /usr/include/stdc-predef.h ../config.h /usr/include/string.h \ + /usr/include/features.h /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h /usr/include/xlocale.h \ + /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h /usr/include/stdlib.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h /usr/include/stdio.h \ + /usr/include/libio.h /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/assert.h \ + /usr/include/errno.h /usr/include/x86_64-linux-gnu/bits/errno.h \ + /usr/include/linux/errno.h /usr/include/x86_64-linux-gnu/asm/errno.h \ + /usr/include/asm-generic/errno.h /usr/include/asm-generic/errno-base.h \ + freesasa_internal.h freesasa.h coord.h pdb.h + +/usr/include/stdc-predef.h: + +../config.h: + +/usr/include/string.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/stdlib.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +/usr/include/stdio.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/assert.h: + +/usr/include/errno.h: + +/usr/include/x86_64-linux-gnu/bits/errno.h: + +/usr/include/linux/errno.h: + +/usr/include/x86_64-linux-gnu/asm/errno.h: + +/usr/include/asm-generic/errno.h: + +/usr/include/asm-generic/errno-base.h: + +freesasa_internal.h: + +freesasa.h: + +coord.h: + +pdb.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/rsa.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/rsa.Po new file mode 100644 index 0000000000000000000000000000000000000000..005fd9a6fb24125f6822894f08029fa2f74dfec7 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/rsa.Po @@ -0,0 +1,181 @@ +rsa.o: rsa.c /usr/include/stdc-predef.h ../config.h /usr/include/assert.h \ + /usr/include/features.h /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h /usr/include/stdio.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h /usr/include/stdlib.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/string.h \ + /usr/include/xlocale.h /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h /usr/include/errno.h \ + /usr/include/x86_64-linux-gnu/bits/errno.h /usr/include/linux/errno.h \ + /usr/include/x86_64-linux-gnu/asm/errno.h \ + /usr/include/asm-generic/errno.h /usr/include/asm-generic/errno-base.h \ + /usr/include/math.h /usr/include/x86_64-linux-gnu/bits/math-vector.h \ + /usr/include/x86_64-linux-gnu/bits/libm-simd-decl-stubs.h \ + /usr/include/x86_64-linux-gnu/bits/huge_val.h \ + /usr/include/x86_64-linux-gnu/bits/huge_valf.h \ + /usr/include/x86_64-linux-gnu/bits/huge_vall.h \ + /usr/include/x86_64-linux-gnu/bits/inf.h \ + /usr/include/x86_64-linux-gnu/bits/nan.h \ + /usr/include/x86_64-linux-gnu/bits/mathdef.h \ + /usr/include/x86_64-linux-gnu/bits/mathcalls.h \ + /usr/include/x86_64-linux-gnu/bits/mathinline.h pdb.h freesasa.h \ + freesasa_internal.h coord.h classifier.h + +/usr/include/stdc-predef.h: + +../config.h: + +/usr/include/assert.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/include/stdio.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +/usr/include/stdlib.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/string.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +/usr/include/errno.h: + +/usr/include/x86_64-linux-gnu/bits/errno.h: + +/usr/include/linux/errno.h: + +/usr/include/x86_64-linux-gnu/asm/errno.h: + +/usr/include/asm-generic/errno.h: + +/usr/include/asm-generic/errno-base.h: + +/usr/include/math.h: + +/usr/include/x86_64-linux-gnu/bits/math-vector.h: + +/usr/include/x86_64-linux-gnu/bits/libm-simd-decl-stubs.h: + +/usr/include/x86_64-linux-gnu/bits/huge_val.h: + +/usr/include/x86_64-linux-gnu/bits/huge_valf.h: + +/usr/include/x86_64-linux-gnu/bits/huge_vall.h: + +/usr/include/x86_64-linux-gnu/bits/inf.h: + +/usr/include/x86_64-linux-gnu/bits/nan.h: + +/usr/include/x86_64-linux-gnu/bits/mathdef.h: + +/usr/include/x86_64-linux-gnu/bits/mathcalls.h: + +/usr/include/x86_64-linux-gnu/bits/mathinline.h: + +pdb.h: + +freesasa.h: + +freesasa_internal.h: + +coord.h: + +classifier.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/sasa_lr.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/sasa_lr.Po new file mode 100644 index 0000000000000000000000000000000000000000..e2e1ca9818df8a19d64b710c6feb521996398a80 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/sasa_lr.Po @@ -0,0 +1,190 @@ +sasa_lr.o: sasa_lr.c /usr/include/stdc-predef.h ../config.h \ + /usr/include/assert.h /usr/include/features.h \ + /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h /usr/include/stdio.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h /usr/include/string.h \ + /usr/include/xlocale.h /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h /usr/include/stdlib.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/errno.h \ + /usr/include/x86_64-linux-gnu/bits/errno.h /usr/include/linux/errno.h \ + /usr/include/x86_64-linux-gnu/asm/errno.h \ + /usr/include/asm-generic/errno.h /usr/include/asm-generic/errno-base.h \ + /usr/include/math.h /usr/include/x86_64-linux-gnu/bits/math-vector.h \ + /usr/include/x86_64-linux-gnu/bits/libm-simd-decl-stubs.h \ + /usr/include/x86_64-linux-gnu/bits/huge_val.h \ + /usr/include/x86_64-linux-gnu/bits/huge_valf.h \ + /usr/include/x86_64-linux-gnu/bits/huge_vall.h \ + /usr/include/x86_64-linux-gnu/bits/inf.h \ + /usr/include/x86_64-linux-gnu/bits/nan.h \ + /usr/include/x86_64-linux-gnu/bits/mathdef.h \ + /usr/include/x86_64-linux-gnu/bits/mathcalls.h \ + /usr/include/x86_64-linux-gnu/bits/mathinline.h /usr/include/pthread.h \ + /usr/include/sched.h /usr/include/x86_64-linux-gnu/bits/sched.h \ + /usr/include/x86_64-linux-gnu/bits/setjmp.h freesasa_internal.h \ + freesasa.h coord.h nb.h + +/usr/include/stdc-predef.h: + +../config.h: + +/usr/include/assert.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/include/stdio.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +/usr/include/string.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/stdlib.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/errno.h: + +/usr/include/x86_64-linux-gnu/bits/errno.h: + +/usr/include/linux/errno.h: + +/usr/include/x86_64-linux-gnu/asm/errno.h: + +/usr/include/asm-generic/errno.h: + +/usr/include/asm-generic/errno-base.h: + +/usr/include/math.h: + +/usr/include/x86_64-linux-gnu/bits/math-vector.h: + +/usr/include/x86_64-linux-gnu/bits/libm-simd-decl-stubs.h: + +/usr/include/x86_64-linux-gnu/bits/huge_val.h: + +/usr/include/x86_64-linux-gnu/bits/huge_valf.h: + +/usr/include/x86_64-linux-gnu/bits/huge_vall.h: + +/usr/include/x86_64-linux-gnu/bits/inf.h: + +/usr/include/x86_64-linux-gnu/bits/nan.h: + +/usr/include/x86_64-linux-gnu/bits/mathdef.h: + +/usr/include/x86_64-linux-gnu/bits/mathcalls.h: + +/usr/include/x86_64-linux-gnu/bits/mathinline.h: + +/usr/include/pthread.h: + +/usr/include/sched.h: + +/usr/include/x86_64-linux-gnu/bits/sched.h: + +/usr/include/x86_64-linux-gnu/bits/setjmp.h: + +freesasa_internal.h: + +freesasa.h: + +coord.h: + +nb.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/sasa_sr.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/sasa_sr.Po new file mode 100644 index 0000000000000000000000000000000000000000..e29dc1b0843bd8cd09de74d5e4ac1b905ff36e23 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/sasa_sr.Po @@ -0,0 +1,175 @@ +sasa_sr.o: sasa_sr.c /usr/include/stdc-predef.h ../config.h \ + /usr/include/assert.h /usr/include/features.h \ + /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h /usr/include/stdio.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h /usr/include/string.h \ + /usr/include/xlocale.h /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h /usr/include/stdlib.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/math.h \ + /usr/include/x86_64-linux-gnu/bits/math-vector.h \ + /usr/include/x86_64-linux-gnu/bits/libm-simd-decl-stubs.h \ + /usr/include/x86_64-linux-gnu/bits/huge_val.h \ + /usr/include/x86_64-linux-gnu/bits/huge_valf.h \ + /usr/include/x86_64-linux-gnu/bits/huge_vall.h \ + /usr/include/x86_64-linux-gnu/bits/inf.h \ + /usr/include/x86_64-linux-gnu/bits/nan.h \ + /usr/include/x86_64-linux-gnu/bits/mathdef.h \ + /usr/include/x86_64-linux-gnu/bits/mathcalls.h \ + /usr/include/x86_64-linux-gnu/bits/mathinline.h /usr/include/pthread.h \ + /usr/include/sched.h /usr/include/x86_64-linux-gnu/bits/sched.h \ + /usr/include/x86_64-linux-gnu/bits/setjmp.h freesasa_internal.h \ + freesasa.h coord.h nb.h + +/usr/include/stdc-predef.h: + +../config.h: + +/usr/include/assert.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/include/stdio.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +/usr/include/string.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/stdlib.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/math.h: + +/usr/include/x86_64-linux-gnu/bits/math-vector.h: + +/usr/include/x86_64-linux-gnu/bits/libm-simd-decl-stubs.h: + +/usr/include/x86_64-linux-gnu/bits/huge_val.h: + +/usr/include/x86_64-linux-gnu/bits/huge_valf.h: + +/usr/include/x86_64-linux-gnu/bits/huge_vall.h: + +/usr/include/x86_64-linux-gnu/bits/inf.h: + +/usr/include/x86_64-linux-gnu/bits/nan.h: + +/usr/include/x86_64-linux-gnu/bits/mathdef.h: + +/usr/include/x86_64-linux-gnu/bits/mathcalls.h: + +/usr/include/x86_64-linux-gnu/bits/mathinline.h: + +/usr/include/pthread.h: + +/usr/include/sched.h: + +/usr/include/x86_64-linux-gnu/bits/sched.h: + +/usr/include/x86_64-linux-gnu/bits/setjmp.h: + +freesasa_internal.h: + +freesasa.h: + +coord.h: + +nb.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/selection.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/selection.Po new file mode 100644 index 0000000000000000000000000000000000000000..5f45cf6c785db2a4fe346aa22ac00a94ebe3b80c --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/selection.Po @@ -0,0 +1,183 @@ +selection.o: selection.c /usr/include/stdc-predef.h ../config.h \ + /usr/include/string.h /usr/include/features.h \ + /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h /usr/include/xlocale.h \ + /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h /usr/include/stdlib.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h /usr/include/ctype.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/assert.h \ + selection.h parser.h lexer.h /usr/include/stdio.h /usr/include/libio.h \ + /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h /usr/include/errno.h \ + /usr/include/x86_64-linux-gnu/bits/errno.h /usr/include/linux/errno.h \ + /usr/include/x86_64-linux-gnu/asm/errno.h \ + /usr/include/asm-generic/errno.h /usr/include/asm-generic/errno-base.h \ + /usr/include/inttypes.h /usr/lib/gcc/x86_64-linux-gnu/5/include/stdint.h \ + /usr/include/stdint.h /usr/include/x86_64-linux-gnu/bits/wchar.h \ + /usr/include/unistd.h /usr/include/x86_64-linux-gnu/bits/posix_opt.h \ + /usr/include/x86_64-linux-gnu/bits/environments.h \ + /usr/include/x86_64-linux-gnu/bits/confname.h /usr/include/getopt.h \ + /usr/include/x86_64-linux-gnu/bits/unistd.h freesasa_internal.h \ + freesasa.h coord.h pdb.h + +/usr/include/stdc-predef.h: + +../config.h: + +/usr/include/string.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/stdlib.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +/usr/include/ctype.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/assert.h: + +selection.h: + +parser.h: + +lexer.h: + +/usr/include/stdio.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +/usr/include/errno.h: + +/usr/include/x86_64-linux-gnu/bits/errno.h: + +/usr/include/linux/errno.h: + +/usr/include/x86_64-linux-gnu/asm/errno.h: + +/usr/include/asm-generic/errno.h: + +/usr/include/asm-generic/errno-base.h: + +/usr/include/inttypes.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdint.h: + +/usr/include/stdint.h: + +/usr/include/x86_64-linux-gnu/bits/wchar.h: + +/usr/include/unistd.h: + +/usr/include/x86_64-linux-gnu/bits/posix_opt.h: + +/usr/include/x86_64-linux-gnu/bits/environments.h: + +/usr/include/x86_64-linux-gnu/bits/confname.h: + +/usr/include/getopt.h: + +/usr/include/x86_64-linux-gnu/bits/unistd.h: + +freesasa_internal.h: + +freesasa.h: + +coord.h: + +pdb.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/structure.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/structure.Po new file mode 100644 index 0000000000000000000000000000000000000000..a212de2e18a8d87cc89f1f9a81566cdb6e7eafe5 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/structure.Po @@ -0,0 +1,135 @@ +structure.o: structure.c /usr/include/stdc-predef.h ../config.h \ + /usr/include/string.h /usr/include/features.h \ + /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h /usr/include/xlocale.h \ + /usr/include/x86_64-linux-gnu/bits/string.h \ + /usr/include/x86_64-linux-gnu/bits/string2.h /usr/include/endian.h \ + /usr/include/x86_64-linux-gnu/bits/endian.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap.h \ + /usr/include/x86_64-linux-gnu/bits/types.h \ + /usr/include/x86_64-linux-gnu/bits/typesizes.h \ + /usr/include/x86_64-linux-gnu/bits/byteswap-16.h /usr/include/stdlib.h \ + /usr/include/x86_64-linux-gnu/bits/string3.h \ + /usr/include/x86_64-linux-gnu/bits/waitflags.h \ + /usr/include/x86_64-linux-gnu/bits/waitstatus.h \ + /usr/include/x86_64-linux-gnu/sys/types.h /usr/include/time.h \ + /usr/include/x86_64-linux-gnu/sys/select.h \ + /usr/include/x86_64-linux-gnu/bits/select.h \ + /usr/include/x86_64-linux-gnu/bits/sigset.h \ + /usr/include/x86_64-linux-gnu/bits/time.h \ + /usr/include/x86_64-linux-gnu/bits/select2.h \ + /usr/include/x86_64-linux-gnu/sys/sysmacros.h \ + /usr/include/x86_64-linux-gnu/bits/pthreadtypes.h /usr/include/alloca.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib-float.h \ + /usr/include/x86_64-linux-gnu/bits/stdlib.h /usr/include/stdio.h \ + /usr/include/libio.h /usr/include/_G_config.h /usr/include/wchar.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h \ + /usr/include/x86_64-linux-gnu/bits/stdio_lim.h \ + /usr/include/x86_64-linux-gnu/bits/sys_errlist.h \ + /usr/include/x86_64-linux-gnu/bits/stdio.h \ + /usr/include/x86_64-linux-gnu/bits/stdio2.h /usr/include/assert.h \ + freesasa_internal.h freesasa.h coord.h pdb.h classifier.h + +/usr/include/stdc-predef.h: + +../config.h: + +/usr/include/string.h: + +/usr/include/features.h: + +/usr/include/x86_64-linux-gnu/sys/cdefs.h: + +/usr/include/x86_64-linux-gnu/bits/wordsize.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs.h: + +/usr/include/x86_64-linux-gnu/gnu/stubs-64.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h: + +/usr/include/xlocale.h: + +/usr/include/x86_64-linux-gnu/bits/string.h: + +/usr/include/x86_64-linux-gnu/bits/string2.h: + +/usr/include/endian.h: + +/usr/include/x86_64-linux-gnu/bits/endian.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap.h: + +/usr/include/x86_64-linux-gnu/bits/types.h: + +/usr/include/x86_64-linux-gnu/bits/typesizes.h: + +/usr/include/x86_64-linux-gnu/bits/byteswap-16.h: + +/usr/include/stdlib.h: + +/usr/include/x86_64-linux-gnu/bits/string3.h: + +/usr/include/x86_64-linux-gnu/bits/waitflags.h: + +/usr/include/x86_64-linux-gnu/bits/waitstatus.h: + +/usr/include/x86_64-linux-gnu/sys/types.h: + +/usr/include/time.h: + +/usr/include/x86_64-linux-gnu/sys/select.h: + +/usr/include/x86_64-linux-gnu/bits/select.h: + +/usr/include/x86_64-linux-gnu/bits/sigset.h: + +/usr/include/x86_64-linux-gnu/bits/time.h: + +/usr/include/x86_64-linux-gnu/bits/select2.h: + +/usr/include/x86_64-linux-gnu/sys/sysmacros.h: + +/usr/include/x86_64-linux-gnu/bits/pthreadtypes.h: + +/usr/include/alloca.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-bsearch.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib-float.h: + +/usr/include/x86_64-linux-gnu/bits/stdlib.h: + +/usr/include/stdio.h: + +/usr/include/libio.h: + +/usr/include/_G_config.h: + +/usr/include/wchar.h: + +/usr/lib/gcc/x86_64-linux-gnu/5/include/stdarg.h: + +/usr/include/x86_64-linux-gnu/bits/stdio_lim.h: + +/usr/include/x86_64-linux-gnu/bits/sys_errlist.h: + +/usr/include/x86_64-linux-gnu/bits/stdio.h: + +/usr/include/x86_64-linux-gnu/bits/stdio2.h: + +/usr/include/assert.h: + +freesasa_internal.h: + +freesasa.h: + +coord.h: + +pdb.h: + +classifier.h: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/util.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/util.Po new file mode 100644 index 0000000000000000000000000000000000000000..e9fec7181eaa0650cbad07b39f3ef14470c3e82d --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/.deps/util.Po @@ -0,0 +1,103 @@ +util.o: util.c /usr/include/stdc-predef.h ../config.h \ + /usr/include/string.h /usr/include/features.h \ + /usr/include/x86_64-linux-gnu/sys/cdefs.h \ + /usr/include/x86_64-linux-gnu/bits/wordsize.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs.h \ + /usr/include/x86_64-linux-gnu/gnu/stubs-64.h \ + /usr/lib/gcc/x86_64-linux-gnu/5/include/stddef.h /usr/include/xlocale.h \ + /usr/include/x86_64-linux-gnu/bits/string.h \ + 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+ +static const struct classifier_residue empty_residue = {0, NULL, NULL, NULL, NULL, {NULL, 0, 0, 0, 0, 0}}; + +static const struct freesasa_classifier empty_config = {0, NULL, NULL, NULL}; + +struct classifier_types* +freesasa_classifier_types_new() +{ + struct classifier_types *t = malloc(sizeof(struct classifier_types)); + if (t == NULL) mem_fail(); + else *t = empty_types; + return t; +} + +void +freesasa_classifier_types_free(struct classifier_types* t) +{ + if (t != NULL) { + free(t->type_radius); + free(t->type_class); + if (t->name) + for (int i = 0; i < t->n_types; ++i) + free(t->name[i]); + free(t->name); + + free(t); + } +} + +struct classifier_residue* +freesasa_classifier_residue_new(const char* name) +{ + assert(strlen(name) > 0); + struct classifier_residue *res = malloc(sizeof(struct classifier_residue)); + if (res == NULL) mem_fail(); + else { + *res = empty_residue; + res->name = strdup(name); + if (res->name == NULL) { + mem_fail(); + free(res); + res = NULL; + } + } + return res; +} + +void +freesasa_classifier_residue_free(struct classifier_residue* res) +{ + if (res != NULL) { + free(res->name); + + if (res->atom_name) + for (int i = 0; i < res->n_atoms; ++i) + free(res->atom_name[i]); + free(res->atom_name); + + free(res->atom_radius); + free(res->atom_class); + + free(res); + } +} + +freesasa_classifier * +freesasa_classifier_new() +{ + struct freesasa_classifier *cfg = malloc(sizeof(struct freesasa_classifier)); + if (cfg == NULL) mem_fail(); + else *cfg = empty_config; + return cfg; +} + +void +freesasa_classifier_free(freesasa_classifier *c) +{ + if (c != NULL) { + if (c->residue) + for (int i = 0; i < c->n_residues; ++i) + freesasa_classifier_residue_free(c->residue[i]); + free(c->residue); + free(c->residue_name); + free(c->name); + free(c); + } +} + +//! check if array of strings has a string that matches key, ignores trailing and leading whitespace +static int +find_string(char **array, + const char *key, + int array_size) +{ + assert(key); + if (array == NULL || array_size == 0) return -1; + + int n = strlen(key); + char key_trimmed[n+1]; + + // remove trailing and leading whitespace + sscanf(key,"%s",key_trimmed); + for (int i = 0; i < array_size; ++i) { + assert(array[i]); + if (strcmp(array[i],key_trimmed) == 0) return i; + } + return FREESASA_FAIL; +} + +/** + Removes comments and strips leading and trailing + whitespace. Returns the length of the stripped line on success, + FREESASA_FAIL if malloc/realloc fails. + */ +static int +strip_line(char **line, + const char *input) +{ + int n = strlen(input); + char linebuf[n+1]; + char *comment, *first, *last, *tmp; + + strncpy(linebuf, input, strlen(input)+1); + comment = strchr(linebuf, '#'); + if (comment) *comment = '\0'; // skip comments + + first = linebuf; + last = linebuf + strlen(linebuf) - 1; + while (*first == ' ' || *first == '\t') ++first; + + if (last > first) + while (*last == ' ' || *last == '\t' || *last == '\n') --last; + + tmp = realloc(*line,strlen(first)+1); + if (tmp == NULL) { + free(*line); + *line = NULL; + return mem_fail(); + } + *line = tmp; + + if (first >= last) { + **line = '\0'; + return 0; + } + + *(last+1) = '\0'; + strcpy(*line, first); + + return strlen(*line); +} + +/** + Essentially a safer fscanf(input, "%s", str) on the next line in input. +*/ +static int +get_next_string(FILE *input, char **str) +{ + char *line = NULL; + size_t len; + long pos = ftell(input); + + if (getline(&line, &len, input) < 0) + return 0; + + *str = malloc(len + 1); + if (*str == NULL) { + free(line); + return mem_fail(); + } + *str[0] = '\0'; + + sscanf(line, "%s", *str); + + fseek(input, pos + strlen(*str), SEEK_SET); + return strlen(*str); +} + +/** + Stores a line stripped of comments in the provided string. Returns + the length of the line on success, FREESASA_FAIL if malloc/realloc + errors. + */ +static int +next_line(char **line, + FILE *fp) +{ + char *linebuf = NULL; + size_t len = 0; + int ret; + + ret = getline(&linebuf, &len, fp); + + if (ret >= 0) ret = strip_line(line, linebuf); + else ret = FREESASA_FAIL; + + free(linebuf); + + return ret; +} + +/** + Find offset of str in line, returns -1 if not found + Ignores comments +*/ +static inline int +locate_string(const char *line, + const char *str) +{ + assert(line); + assert(str); + int NOT_FOUND = -1; + size_t len = strlen(line) + 1; + char buf[len], *loc; + + if (len == 0) { + return NOT_FOUND; + } + strcpy(buf, line); + + // skip comments + loc = strstr(buf, "#"); + if (loc == buf) { + return NOT_FOUND; + } else if (loc != NULL) { + *loc = '\0'; + } + + loc = strstr(buf, str); + if (loc != NULL) { + return loc - buf; + } + + return NOT_FOUND; +} + +/** + If string exists on line its location is stored in this_range, and + if prev_range is non-null it is set to and at the same location. + */ +static inline int +try_register_stringloc(const char *line, + const char *str, + long last_tell, + struct file_range *this_range, + struct file_range **prev_range) +{ + int pos, NOT_FOUND = -1; + if (strlen(line) == 0) return NOT_FOUND; + pos = locate_string(line, str); + if (pos >= 0) { + this_range->begin = last_tell + pos; + if (*prev_range) (*prev_range)->end = last_tell + pos; + (*prev_range) = this_range; + return last_tell + pos; + } + return NOT_FOUND; +} + +/** + Checks that input file has the required fields and locates the + 'types' and 'atoms' sections. No syntax checking. Return + FREESASA_SUCCESS if file seems ok, FREESASA_FILE if either/both of + the sections are missing. + */ +static int +check_file(FILE *input, + struct file_range *types, + struct file_range *atoms, + struct file_range *name) +{ + assert(input); assert(types); assert(atoms); + long last_tell; + size_t len = 0; + char *line = NULL; + + struct file_range *last_range = NULL; + + last_tell = ftell(input); + types->begin = atoms->begin = name->begin = -1; + while (getline(&line, &len, input) >= 0) { + try_register_stringloc(line, "types:", last_tell, types, &last_range); + try_register_stringloc(line, "atoms:", last_tell, atoms, &last_range); + try_register_stringloc(line, "name:", last_tell, name, &last_range); + last_tell = ftell(input); + } + free(line); + if (last_range != NULL) { + last_range->end = last_tell; + } + rewind(input); + + if (name->begin == -1) { + freesasa_warn("input configuration lacks the entry 'name:', " + "will use '" STD_CLASSIFIER_NAME "'"); + } + if ((types->begin == -1) || + (atoms->begin == -1)) { + return fail_msg("input configuration lacks (at least) one of " + "the entries 'types:' or 'atoms:'"); + } + + return FREESASA_SUCCESS; +} + +int +freesasa_classifier_parse_class(const char *name) +{ +#if HAVE_STRNCASECMP + if (strncasecmp(name, "apolar", 6) == 0) { + return FREESASA_ATOM_APOLAR; + } else if (strncasecmp(name, "polar", 5) == 0) { + return FREESASA_ATOM_POLAR; + } else { + return fail_msg("only atom classes allowed are 'polar' and 'apolar'" + " (case insensitive)"); + } +#else + if (strncmp(name, "apolar", 6) == 0) { + return FREESASA_ATOM_APOLAR; + } else if (strncmp(name, "polar", 5) == 0) { + return FREESASA_ATOM_POLAR; + } else { + return fail_msg("only atom classes allowed are 'polar' and 'apolar'"); + } +#endif +} + +/** + Add type. Returns the index of the new type on success, + FREESASA_FAIL if realloc/strdup fails, FREESASA_WARN if type + already known (ignore duplicates). + */ +int +freesasa_classifier_add_type(struct classifier_types *types, + const char *type_name, + const char *class_name, + double r) +{ + int the_class; + int n = types->n_types + 1; + char **tn = types->name; + double *tr = types->type_radius; + freesasa_atom_class *tc = types->type_class; + + if (find_string(types->name, type_name, types->n_types) >= 0) + return freesasa_warn("ignoring duplicate configuration entry for '%s'", type_name); + + the_class = freesasa_classifier_parse_class(class_name); + if (the_class == FREESASA_FAIL) return fail_msg(""); + + if ((types->name = realloc(tn, sizeof(char*)*n)) == NULL) { + types->name = tn; + return mem_fail(); + } + + if ((types->type_radius = realloc(tr, sizeof(double)*n)) == NULL) { + types->type_radius = tr; + return mem_fail(); + } + + if ((types->type_class = realloc(tc, sizeof(int) * n)) == NULL) { + types->type_class = tc; + return mem_fail(); + } + + if ((types->name[n-1] = strdup(type_name)) == NULL) { + return mem_fail(); + } + + types->n_types++; + types->type_radius[types->n_types-1] = r; + types->type_class[types->n_types-1] = the_class; + return types->n_types-1; +} + +/** + Read a line specifying a type, store it in the config. Returns + warning for duplicates, failures for syntax errors or memory + allocation errors. + */ +static int +read_types_line(struct classifier_types *types, + const char* line) +{ + size_t blen = strlen(line) + 1; + char buf1[blen], buf2[blen]; + int the_type; + double r; + if (sscanf(line,"%s %lf %s",buf1,&r,buf2) == 3) { + the_type = freesasa_classifier_add_type(types, buf1, buf2, r); + if (the_type == FREESASA_FAIL) return fail_msg(""); + if (the_type == FREESASA_WARN) return FREESASA_WARN; + } else { + return fail_msg("could not parse line '%s' in configuration, " + "expecting triplet of type 'TYPE [RADIUS] CLASS' for " + "example 'C_ALI 2.00 apolar'", line); + } + return FREESASA_SUCCESS; +} + +/** + Reads info about types from the user config. Associates each type + with a class and a radius in the config struct. Returns + FREESASA_SUCCESS on success, FREESASA_FAIL on syntax or memory + allocation errors. + */ +static int +read_types(struct classifier_types *types, + FILE *input, + struct file_range fi) +{ + char *line = NULL; + int ret = FREESASA_SUCCESS, nl; + fseek(input, fi.begin, SEEK_SET); + + // read command (and discard) + if (next_line(&line, input) > 0) { + size_t blen=strlen(line) + 1; + char buf[blen]; + if (sscanf(line, "%s", buf) == 0) return FREESASA_FAIL; + assert(strcmp(buf, "types:") == 0); + } else { + return FREESASA_FAIL; + } + + while (ftell(input) < fi.end) { + nl = next_line(&line,input); + if (nl == 0) continue; + if (nl == FREESASA_FAIL) {ret = nl; break; }; + ret = read_types_line(types,line); + if (ret == FREESASA_FAIL) break; + } + free(line); + return ret; +} + +/** + Add atom to residue. Returns index of the new atom on + success. FREESASA_FAIL if memory allocation fails. FREESASA_WARN + if the atom has already been added. + */ +int +freesasa_classifier_add_atom(struct classifier_residue *res, + const char *name, + double radius, + int the_class) +{ + int n; + char **an = res->atom_name; + double *ar = res->atom_radius; + freesasa_atom_class *ac = res->atom_class; + + if (find_string(res->atom_name, name, res->n_atoms) >= 0) + return freesasa_warn("ignoring duplicate configuration entry for atom '%s %s'", + res->name, name); + n = res->n_atoms+1; + + if ((res->atom_name = realloc(res->atom_name,sizeof(char*)*n)) == NULL) { + res->atom_name = an; + return mem_fail(); + } + if ((res->atom_radius = realloc(res->atom_radius,sizeof(double)*n)) == NULL) { + res->atom_radius = ar; + return mem_fail(); + } + if ((res->atom_class = realloc(res->atom_class,sizeof(int)*n)) == NULL) { + res->atom_class = ac; + return mem_fail(); + } + if ((res->atom_name[n-1] = strdup(name)) == NULL) + return mem_fail(); + + ++res->n_atoms; + res->atom_radius[n-1] = radius; + res->atom_class[n-1] = the_class; + + return n-1; +} + +/** + Add residue to config. If the residue already exists, it returns + the index of that residue, else it returns the index of the new + residue. Returns FREESASA_FAILURE if realloc/strdup fails. + */ +int +freesasa_classifier_add_residue(struct freesasa_classifier *c, + const char* name) +{ + char **rn = c->residue_name; + struct classifier_residue **cr = c->residue; + int res = find_string(c->residue_name, name, c->n_residues); + + if (res >= 0) return res; + + res = c->n_residues + 1; + if ((c->residue_name = realloc(rn, sizeof(char*) * res)) == NULL) { + c->residue_name = rn; + return mem_fail(); + } + if ((c->residue = realloc(cr, sizeof(struct classifier_residue *) * res)) == NULL) { + c->residue = cr; + return mem_fail(); + } + if ((c->residue[res-1] = freesasa_classifier_residue_new(name)) == NULL) { + return mem_fail(); + } + ++c->n_residues; + c->residue_name[res-1] = c->residue[res-1]->name; + return res-1; +} + +/** + Read a line specifying an atom, store it in the config. Use + supplied types to add assign radius and class. Returns + FREESASA_WARN for duplicates. Returns FREESASA_FAIL for syntax + errors or memory allocation errors. FREESASA_SUCCESS else. + */ +static int +read_atoms_line(struct freesasa_classifier *c, + const struct classifier_types *types, + const char* line) +{ + size_t blen = strlen(line) + 1; + char buf1[blen], buf2[blen], buf3[blen]; + int res, type, atom; + if (sscanf(line,"%s %s %s",buf1,buf2,buf3) == 3) { + type = find_string(types->name, buf3, types->n_types); + if (type < 0) + return fail_msg("unknown atom type '%s' in configuration, line '%s'", + buf3, line); + res = freesasa_classifier_add_residue(c, buf1); + if (res == FREESASA_FAIL) return fail_msg(""); + atom = freesasa_classifier_add_atom(c->residue[res], + buf2, + types->type_radius[type], + types->type_class[type]); + + if (atom == FREESASA_FAIL) return fail_msg(""); + if (atom == FREESASA_WARN) return FREESASA_WARN; + + } else { + return fail_msg("could not parse configuration, line '%s', " + "expecting triplet of type " + "'RESIDUE ATOM CLASS', for example 'ALA CB C_ALI'", + line); + } + return FREESASA_SUCCESS; +} + +/** + Reads atom configurations from config-file. Associates each atom + with a radius and class using the types that should already have + been stored in the config struct. + */ +static int +read_atoms(struct freesasa_classifier *c, + struct classifier_types *types, + FILE *input, + struct file_range fi) +{ + char *line = NULL; + int ret = FREESASA_SUCCESS, nl; + fseek(input, fi.begin, SEEK_SET); + + // read command (and discard) + if (next_line(&line, input) > 0) { + size_t blen = strlen(line) + 1; + char buf[blen]; + if (sscanf(line, "%s", buf) == 0) return FREESASA_FAIL; + assert(strcmp(buf, "atoms:") == 0); + } else { + return FREESASA_FAIL; + } + + while (ftell(input) < fi.end) { + nl = next_line(&line, input); + if (nl == 0) continue; + if (nl == FREESASA_FAIL) return fail_msg(""); + ret = read_atoms_line(c, types, line); + if (ret == FREESASA_FAIL) break; + } + free(line); + + return ret; +} + +static int +read_name(struct freesasa_classifier *classifier, + FILE *input, + struct file_range fi) +{ + char *buf = NULL, *line = NULL; + int ret = FREESASA_FAIL; + + if (fi.begin < 0) + return FREESASA_SUCCESS; + + fseek(input, fi.begin, SEEK_SET); + if (get_next_string(input, &buf) <= 0) + goto cleanup; + + assert(strcmp(buf, "name:") == 0); + + if (get_next_string(input, &buf) <= 0) { + fail_msg("empty name for configuration?"); + goto cleanup; + } + + classifier->name = strdup(buf); + if (classifier->name == NULL) { + mem_fail(); + goto cleanup; + } + + ret = FREESASA_SUCCESS; + + cleanup: + free(buf); + free(line); + return ret; +} + +static struct freesasa_classifier* +read_config(FILE *input) +{ + assert(input); + struct file_range types_section, atoms_section, name_section; + struct freesasa_classifier *classifier = NULL; + struct classifier_types *types = NULL; + + if (!(types = freesasa_classifier_types_new())) + goto cleanup; + if (!(classifier = freesasa_classifier_new())) + goto cleanup; + if (check_file(input, &types_section, &atoms_section, &name_section)) + goto cleanup; + if (read_name(classifier, input, name_section)) + goto cleanup; + if (read_types(types, input, types_section)) + goto cleanup; + if (read_atoms(classifier, types, input, atoms_section)) + goto cleanup; + + freesasa_classifier_types_free(types); + + return classifier; + + cleanup: + freesasa_classifier_free(classifier); + freesasa_classifier_types_free(types); + return NULL; +} + +/** + See if an atom_name has been defined for the residue ANY (writes + indices to the provided pointers). + */ +static void +find_any(const struct freesasa_classifier *c, + const char *atom_name, + int *res, int *atom) +{ + *res = find_string(c->residue_name,"ANY",c->n_residues); + if (*res >= 0) { + *atom = find_string(c->residue[*res]->atom_name, + atom_name, + c->residue[*res]->n_atoms); + } +} +/** + Find the residue and atom index of an atom in the supplied + configuration. Prints error and returns FREESASA_WARN if not + found. + */ +static int +find_atom(const struct freesasa_classifier *c, + const char *res_name, + const char *atom_name, + int* res, + int* atom) +{ + *atom = -1; + *res = find_string(c->residue_name, res_name, c->n_residues); + if (*res < 0) { + find_any(c, atom_name, res, atom); + } else { + const struct classifier_residue *residue = c->residue[*res]; + *atom = find_string(residue->atom_name, atom_name, residue->n_atoms); + if (*atom < 0) { + find_any(c, atom_name, res, atom); + } + } + if (*atom < 0) { + return FREESASA_WARN; + } + return FREESASA_SUCCESS; +} + +double +freesasa_classifier_radius(const freesasa_classifier *classifier, + const char *res_name, + const char *atom_name) +{ + assert(classifier); assert(res_name); assert(atom_name); + + int res, atom, status; + + status = find_atom(classifier, res_name, atom_name, &res,&atom); + if (status == FREESASA_SUCCESS) + return classifier->residue[res]->atom_radius[atom]; + return -1.0; +} + +freesasa_atom_class +freesasa_classifier_class(const freesasa_classifier *classifier, + const char *res_name, + const char *atom_name) +{ + assert(classifier); assert(res_name); assert(atom_name); + int res, atom, status; + + status = find_atom(classifier, res_name, atom_name, &res, &atom); + if (status == FREESASA_SUCCESS) + return classifier->residue[res]->atom_class[atom]; + return FREESASA_ATOM_UNKNOWN; +} + +const char* +freesasa_classifier_class2str(freesasa_atom_class atom_class) +{ + switch (atom_class) { + case FREESASA_ATOM_APOLAR: + return "Apolar"; + case FREESASA_ATOM_POLAR: + return "Polar"; + case FREESASA_ATOM_UNKNOWN: + return "Unknown"; + } + fail_msg("invalid atom class"); + return NULL; +} + +freesasa_nodearea +freesasa_result_classes(const freesasa_structure *structure, + const freesasa_result *result) +{ + freesasa_nodearea area = {"whole-structure", 0, 0, 0, 0, 0}; + freesasa_range_nodearea(&area, structure, result, + 0, freesasa_structure_n(structure) - 1); + return area; +} + + +freesasa_classifier* +freesasa_classifier_from_file(FILE *file) +{ + struct freesasa_classifier *classifier = read_config(file); + if (classifier == NULL) { + fail_msg(""); + return NULL; + } + return classifier; +} + +const freesasa_nodearea * +freesasa_classifier_residue_reference(const freesasa_classifier *classifier, + const char *res_name) +{ + int res = find_string(classifier->residue_name, res_name, classifier->n_residues); + if (res < 0) return NULL; + + return &classifier->residue[res]->max_area; +} + +const char* +freesasa_classifier_name(const freesasa_classifier *classifier) +{ + return classifier->name; +} + +struct symbol_radius { + const char symbol[3]; + double radius; +}; + +/* Taken from: + + Mantina et al. "Consistent van der Waals Radii for + the Whole Main Group". J. Phys. Chem. A, 2009, 113 (19), pp + 5806–5812. + + Many of these elements, if they occur in a PDB file, should + probably rather be skipped than used in a SASA calculation, and + ionization will change the effective radius. + +*/ +static const struct symbol_radius symbol_radius[] = { + // elements that actually occur in the regular amino acids and nucleotides + {" H", 1.10}, {" C", 1.70}, {" N", 1.55}, {" O", 1.52}, {" P", 1.80}, {" S", 1.80}, {"SE", 1.90}, + // some others, just because there were readily available values + {" F", 1.47}, {"CL", 1.75}, {"BR", 1.83}, {" I", 1.98}, + {"LI", 1.81}, {"BE", 1.53}, {" B", 1.92}, + {"NA", 2.27}, {"MG", 1.74}, {"AL", 1.84}, {"SI", 2.10}, + {" K", 2.75}, {"CA", 2.31}, {"GA", 1.87}, {"GE", 2.11}, {"AS", 1.85}, + {"RB", 3.03}, {"SR", 2.49}, {"IN", 1.93}, {"SN", 2.17}, {"SB", 2.06}, {"TE", 2.06}, +}; + +double +freesasa_guess_radius(const char* symbol) +{ + assert(symbol); + int n_symbol = sizeof(symbol_radius)/sizeof(struct symbol_radius); + for (int i = 0; i < n_symbol; ++i) { + if (strcmp(symbol,symbol_radius[i].symbol) == 0) + return symbol_radius[i].radius; + } + return -1.0; +} + +//! The residue types that are returned by freesasa_classify_residue() +enum residue { + //Regular amino acids + ALA=0, ARG, ASN, ASP, + CYS, GLN, GLU, GLY, + HIS, ILE, LEU, LYS, + MET, PHE, PRO, SER, + THR, TRP, TYR, VAL, + //some non-standard ones + CSE, SEC, PYL, PYH, + ASX, GLX, + //residue unknown + RES_UNK, + //capping N- and C-terminal groups (usually HETATM) + ACE, NH2, + //DNA + DA, DC, DG, DT, + DU, DI, + //RNA (avoid one-letter enums) + RA, RC, RG, RU, RI, RT, + //generic nucleotide + NN +}; + +// Residue types, make sure this always matches the corresponding enum. +static const char *residue_names[] = { + //amino acids + "ALA","ARG","ASN","ASP", + "CYS","GLN","GLU","GLY", + "HIS","ILE","LEU","LYS", + "MET","PHE","PRO","SER", + "THR","TRP","TYR","VAL", + // non-standard amino acids + "CSE","SEC","PYL","PYH", // SEC and PYL are standard names, CSE and PYH are found in some early files + "ASX","GLX", + "UNK", + // capping groups + "ACE","NH2", + //DNA + "DA","DC","DG","DT","DU","DI", + //RNA + "A","C","G","U","I","T", + //General nucleotide + "N" +}; + +int +freesasa_classify_n_residue_types() +{ + return NN+1; +} + +int +freesasa_classify_residue(const char *res_name) +{ + int len = strlen(res_name); + char cpy[len+1]; + sscanf(res_name, "%s", cpy); + for (int i = ALA; i < freesasa_classify_n_residue_types(); ++i) { + if (strcmp(cpy,residue_names[i]) == 0) return i; + } + return RES_UNK; +} + +const char * +freesasa_classify_residue_name(int residue_type) +{ + assert(residue_type >= 0 && residue_type <= NN); + return residue_names[residue_type]; +} + +int +freesasa_atom_is_backbone(const char *atom_name) +{ + int n = strlen(atom_name); + char name[n+1]; + name[0] = '\0'; + sscanf(atom_name, "%s", name); //trim whitespace + const char *bb[] = {"CA", "N", "O", "C", "OXT", + "P", "OP1", "OP2", "O5'", "C5'", "C4'", + "O4'", "C3'", "O3'", "C2'", "C1'"}; + + if (strlen(name) == 0) return 0; + for (int i = 0; i < sizeof(bb)/sizeof(const char*); ++i) { + if (strcmp(name, bb[i]) == 0) { + return 1; + } + } + return 0; +} + +#if USE_CHECK +#include +#include + +START_TEST (test_classifier) +{ + struct classifier_types *types = freesasa_classifier_types_new(); + struct classifier_residue *residue_cfg = freesasa_classifier_residue_new("ALA"); + struct freesasa_classifier *clf = freesasa_classifier_new(); + + freesasa_set_verbosity(FREESASA_V_SILENT); + + ck_assert_int_eq(freesasa_classifier_parse_class("A"), FREESASA_FAIL); +#if HAVE_STRNCASECMP + ck_assert_int_eq(freesasa_classifier_parse_class("POLAR"), FREESASA_ATOM_POLAR); + ck_assert_int_eq(freesasa_classifier_parse_class("APOLAR"), FREESASA_ATOM_APOLAR); +#endif + ck_assert_int_eq(freesasa_classifier_parse_class("polar"), FREESASA_ATOM_POLAR); + ck_assert_int_eq(freesasa_classifier_parse_class("apolar"), FREESASA_ATOM_APOLAR); + + ck_assert_int_eq(types->n_types, 0); + ck_assert_int_eq(freesasa_classifier_add_type(types,"a","A",1.0),FREESASA_FAIL); + ck_assert_int_eq(freesasa_classifier_add_type(types,"a","polar",1.0),0); + ck_assert_int_eq(freesasa_classifier_add_type(types,"b","apolar",2.0),1); + ck_assert_int_eq(freesasa_classifier_add_type(types,"b","polar",1.0),FREESASA_WARN); + ck_assert_int_eq(freesasa_classifier_add_type(types,"c","apolar",3.0),2); + ck_assert_int_eq(types->n_types,3); + ck_assert_str_eq(types->name[0],"a"); + ck_assert_str_eq(types->name[1],"b"); + ck_assert_str_eq(types->name[2],"c"); + ck_assert(fabs(types->type_radius[0]-1.0) < 1e-10); + ck_assert(fabs(types->type_radius[1]-2.0) < 1e-10); + ck_assert(fabs(types->type_radius[2]-3.0) < 1e-10); + + freesasa_classifier_types_free(types); + types = freesasa_classifier_types_new(); + + ck_assert_int_eq(read_types_line(types,""),FREESASA_FAIL); + ck_assert_int_eq(read_types_line(types,"a"),FREESASA_FAIL); + ck_assert_int_eq(read_types_line(types,"a 1.0"),FREESASA_FAIL); + ck_assert_int_eq(read_types_line(types,"a b C"),FREESASA_FAIL); + ck_assert_int_eq(read_types_line(types,"a 1.0 C"),FREESASA_FAIL); + ck_assert_int_eq(read_types_line(types,"a 1.0 apolar"),FREESASA_SUCCESS); + ck_assert_int_eq(read_types_line(types,"b 2.0 polar"),FREESASA_SUCCESS); + ck_assert_int_eq(types->n_types,2); + ck_assert_str_eq(types->name[0],"a"); + ck_assert_str_eq(types->name[1],"b"); + ck_assert(fabs(types->type_radius[0]-1.0) < 1e-10); + ck_assert(fabs(types->type_radius[1]-2.0) < 1e-10); + + ck_assert_int_eq(freesasa_classifier_add_atom(residue_cfg,"C",1.0,0),0); + ck_assert_int_eq(freesasa_classifier_add_atom(residue_cfg,"CB",2.0,0),1); + ck_assert_int_eq(freesasa_classifier_add_atom(residue_cfg,"CB",2.0,0),FREESASA_WARN); + ck_assert_str_eq(residue_cfg->atom_name[0],"C"); + ck_assert_str_eq(residue_cfg->atom_name[1],"CB"); + ck_assert(fabs(residue_cfg->atom_radius[0]-1.0) < 1e-10); + ck_assert(fabs(residue_cfg->atom_radius[1]-2.0) < 1e-10); + freesasa_classifier_residue_free(residue_cfg); + + ck_assert_int_eq(freesasa_classifier_add_residue(clf,"A"),0); + ck_assert_int_eq(freesasa_classifier_add_residue(clf,"B"),1); + ck_assert_int_eq(freesasa_classifier_add_residue(clf,"B"),1); + ck_assert_int_eq(clf->n_residues,2); + ck_assert_str_eq(clf->residue_name[0],"A"); + ck_assert_str_eq(clf->residue_name[1],"B"); + ck_assert_str_eq(clf->residue[0]->name,"A"); + + freesasa_classifier_free(clf); + clf = freesasa_classifier_new(); + + ck_assert_int_eq(read_atoms_line(clf,types,"A A"),FREESASA_FAIL); + ck_assert_int_eq(read_atoms_line(clf,types,"A A bla"),FREESASA_FAIL); + ck_assert_int_eq(read_atoms_line(clf,types,"ALA CA a"),FREESASA_SUCCESS); + ck_assert_int_eq(read_atoms_line(clf,types,"ALA CB b"),FREESASA_SUCCESS); + ck_assert_int_eq(read_atoms_line(clf,types,"ARG CA a"),FREESASA_SUCCESS); + ck_assert_int_eq(read_atoms_line(clf,types,"ARG CB b"),FREESASA_SUCCESS); + ck_assert_int_eq(read_atoms_line(clf,types,"ARG CG b"),FREESASA_SUCCESS); + ck_assert_int_eq(clf->n_residues,2); + ck_assert_str_eq(clf->residue_name[0],"ALA"); + ck_assert_str_eq(clf->residue_name[1],"ARG"); + ck_assert_int_eq(clf->residue[0]->n_atoms,2); + ck_assert_str_eq(clf->residue[0]->atom_name[0],"CA"); + ck_assert_str_eq(clf->residue[0]->atom_name[1],"CB"); + ck_assert(fabs(clf->residue[0]->atom_radius[0]-1.0) < 1e-5); + ck_assert(fabs(clf->residue[0]->atom_radius[1]-2.0) < 1e-5); + + freesasa_classifier_free(clf); + freesasa_classifier_types_free(types); + + freesasa_set_verbosity(FREESASA_V_NORMAL); + +} +END_TEST + +START_TEST (test_classifier_utils) +{ + const char *strarr[] = {"A","B","C"}; + const char *line[] = {"# Bla"," # Bla","Bla # Bla"," Bla # Bla","#Bla #Alb"}; + char *dummy_str = NULL; + ck_assert_int_eq(find_string((char**)strarr,"A",3),0); + ck_assert_int_eq(find_string((char**)strarr,"B",3),1); + ck_assert_int_eq(find_string((char**)strarr,"C",3),2); + ck_assert_int_eq(find_string((char**)strarr,"D",3),-1); + ck_assert_int_eq(find_string((char**)strarr," C ",3),2); + ck_assert_int_eq(find_string((char**)strarr,"CC",3),-1); + + ck_assert_int_eq(strip_line(&dummy_str,line[0]),0); + ck_assert_int_eq(strip_line(&dummy_str,line[1]),0); + ck_assert_int_eq(strip_line(&dummy_str,line[2]),3); + ck_assert_str_eq(dummy_str,"Bla"); + ck_assert_int_eq(strip_line(&dummy_str,line[3]),3); + ck_assert_str_eq(dummy_str,"Bla"); + ck_assert_int_eq(strip_line(&dummy_str,line[4]),0); + + const char *str = "foo bar # baz"; + ck_assert_int_eq(locate_string(str, "Foo"), -1); + ck_assert_int_eq(locate_string(str, "foo"), 0); + ck_assert_int_eq(locate_string(str, "bar"), 4); + ck_assert_int_eq(locate_string(str, "baz"), -1); + ck_assert_int_eq(locate_string(str, "ar"), 5); + + struct file_range this_range, *last_range = NULL; + ck_assert_int_eq(try_register_stringloc(str, "foo", 0, &this_range, &last_range), 0); + ck_assert_int_eq(this_range.begin, 0); + ck_assert_ptr_eq(last_range, &this_range); + ck_assert_int_eq(try_register_stringloc(str, "bar", 0, &this_range, &last_range), 4); + ck_assert_ptr_eq(last_range, &this_range); + ck_assert_int_eq(last_range->end, 4); + ck_assert_int_eq(try_register_stringloc(str, "baz", 0, &this_range, &last_range), -1); + free(dummy_str); +} +END_TEST + +TCase * +test_classifier_static() +{ + TCase *tc = tcase_create("classifier.c static"); + tcase_add_test(tc, test_classifier); + tcase_add_test(tc, test_classifier_utils); + + return tc; +} + +#endif // USE_CHECK diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier.h b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier.h new file mode 100644 index 0000000000000000000000000000000000000000..d91f5e85e980d6f13c01e16704fa358598609909 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier.h @@ -0,0 +1,128 @@ +#ifndef CLASSIFIER_H +#define CLASSIFIER_H + +#include "freesasa_internal.h" + +/** + This classifier only has the sasa_class() and class2str() + functions, which returns 1 for protein backbone atoms, and 0 + else. Backbone atoms are CA, N, C and O. + */ +extern const freesasa_classifier freesasa_backbone_classifier; + +//! Classifier that classifies each atom according to residue +extern const freesasa_classifier freesasa_residue_classifier; + + +/** + The following three structs and the following functions are only + exposed in a header because the autogenerated static classifiers + need to see them, they are not intended for use outside of this + context. Therefore the functions to modify the structs are hidden + inside classifier.c. + + Names of classes, types, etc are stored in arrays to simplify + generic searching. +*/ + +/** + Struct to store information about the types-section in a user-config. + */ +struct classifier_types { + int n_types; //!< number of types + char **name; //!< names of types + double *type_radius; //!< radius of type + freesasa_atom_class *type_class; //!< class of each type +}; + + +/** + Configuration info for each residue type. + */ +struct classifier_residue { + int n_atoms; //!< Number of atoms + char *name; //!< Name of residue + char **atom_name; //!< Names of atoms + double *atom_radius; //!< Atomic radii + freesasa_atom_class *atom_class; //!< Classes of atoms + freesasa_nodearea max_area; //!< Maximum area (for RSA) +}; + +/** + Stores a user-configuration as extracted from a configuration + file. No info about types, since those are only a tool used + intermediately in assigment of radii and classes. + + An array of the names of residues is stored directly in the struct + to facilitate searching for residues. The class_name array should + be a clone of that found in struct types (can be done bye + config_copy_classes()). + + Only for internal use. + */ +struct freesasa_classifier { + int n_residues; //!< Number of residues + char **residue_name; //!< Names of residues + char *name; + struct classifier_residue **residue; +}; + +/** + Get the VdW radius of an element + */ +double +freesasa_guess_radius(const char* symbol); + +const freesasa_nodearea * +freesasa_classifier_residue_reference(const freesasa_classifier *classifier, + const char *res_name); + +// The functions below are only exposed to allow testing +freesasa_classifier* +freesasa_classifier_new(); + +struct classifier_types* +freesasa_classifier_types_new(); + +void +freesasa_classifier_types_free(struct classifier_types* t); + +struct classifier_residue* +freesasa_classifier_residue_new(const char* name); + +void +freesasa_classifier_residue_free(struct classifier_residue* res); + +int +freesasa_classifier_add_residue(struct freesasa_classifier *c, + const char* name); + +int +freesasa_classifier_add_atom(struct classifier_residue *res, + const char *name, + double radius, + int the_class); + +int +freesasa_classifier_add_type(struct classifier_types *types, + const char *type_name, + const char *class_name, + double r); + +int +freesasa_classifier_add_class(struct classifier_types *types, + const char *name); + + +// These three are used to calculate residue type areas + +int +freesasa_classify_n_residue_types(); + +int +freesasa_classify_residue(const char *res_name); + +const char * +freesasa_classify_residue_name(int residue_type); + +#endif /* CLASSIFIER_H */ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier.o new file mode 100644 index 0000000000000000000000000000000000000000..860ccbd2c597b3216d666c32afe0e27b1e047f01 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_naccess.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_naccess.c new file mode 100644 index 0000000000000000000000000000000000000000..5f10c38b0c276def98a4175d9d648bd7d738ba82 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_naccess.c @@ -0,0 +1,388 @@ +#include "classifier.h" + +/* Autogenerated code from the script config2c.pl */ + +static const char *naccess_residue_name[] = {"A", "ALA", "ANY", "ARG", "ASN", "ASP", "C", "CYS", "DA", "DC", "DG", "DI", "DT", "DU", "G", "GLN", "GLU", "GLY", "HIS", "I", "ILE", "LEU", "LYS", "MET", "PHE", "PRO", "SEC", "SER", "T", "THR", "TRP", "TYR", "U", "VAL", }; +static const char *naccess_A_atom_name[] = {"N1", "N3", "C2", "C6", "N7", "C8", "C4", "N6", "C5", "N9", }; +static double naccess_A_atom_radius[] = {1.60, 1.60, 1.80, 1.80, 1.60, 1.80, 1.80, 1.60, 1.80, 1.60, }; +static int naccess_A_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_A_cfg = { + .name = "A", .n_atoms = 10, + .atom_name = (char**) naccess_A_atom_name, + .atom_radius = (double*) naccess_A_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_A_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_ALA_atom_name[] = {"CB", }; +static double naccess_ALA_atom_radius[] = {1.87, }; +static int naccess_ALA_atom_class[] = {FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_ALA_cfg = { + .name = "ALA", .n_atoms = 1, + .atom_name = (char**) naccess_ALA_atom_name, + .atom_radius = (double*) naccess_ALA_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_ALA_atom_class, + .max_area = {.name = "ALA", .total = 102.31, .main_chain = 46.96, .side_chain = 55.35, .polar = 28.51, .apolar = 73.80}, +}; + +static const char *naccess_ANY_atom_name[] = {"O2'", "OP2", "C2'", "OXT", "O5'", "CA", "O4'", "O3'", "C1'", "C3'", "P", "OP3", "O", "C5'", "N", "C4'", "CB", "C", "OP1", }; +static double naccess_ANY_atom_radius[] = {1.40, 1.40, 1.80, 1.40, 1.40, 1.87, 1.40, 1.40, 1.80, 1.80, 1.90, 1.40, 1.40, 1.80, 1.65, 1.80, 1.87, 1.76, 1.40, }; +static int naccess_ANY_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_ANY_cfg = { + .name = "ANY", .n_atoms = 19, + .atom_name = (char**) naccess_ANY_atom_name, + .atom_radius = (double*) naccess_ANY_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_ANY_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_ARG_atom_name[] = {"CG", "CZ", "CD", "NH1", "NE", "NH2", }; +static double naccess_ARG_atom_radius[] = {1.87, 1.76, 1.87, 1.65, 1.65, 1.65, }; +static int naccess_ARG_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_ARG_cfg = { + .name = "ARG", .n_atoms = 6, + .atom_name = (char**) naccess_ARG_atom_name, + .atom_radius = (double*) naccess_ARG_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_ARG_atom_class, + .max_area = {.name = "ARG", .total = 232.08, .main_chain = 45.58, .side_chain = 186.50, .polar = 148.95, .apolar = 83.13}, +}; + +static const char *naccess_ASN_atom_name[] = {"CG", "OD1", "ND2", }; +static double naccess_ASN_atom_radius[] = {1.76, 1.40, 1.65, }; +static int naccess_ASN_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_ASN_cfg = { + .name = "ASN", .n_atoms = 3, + .atom_name = (char**) naccess_ASN_atom_name, + .atom_radius = (double*) naccess_ASN_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_ASN_atom_class, + .max_area = {.name = "ASN", .total = 137.97, .main_chain = 44.26, .side_chain = 93.71, .polar = 87.92, .apolar = 50.05}, +}; + +static const char *naccess_ASP_atom_name[] = {"OD1", "OD2", "CG", }; +static double naccess_ASP_atom_radius[] = {1.40, 1.40, 1.76, }; +static int naccess_ASP_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_ASP_cfg = { + .name = "ASP", .n_atoms = 3, + .atom_name = (char**) naccess_ASP_atom_name, + .atom_radius = (double*) naccess_ASP_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_ASP_atom_class, + .max_area = {.name = "ASP", .total = 134.50, .main_chain = 45.25, .side_chain = 89.25, .polar = 81.36, .apolar = 53.14}, +}; + +static const char *naccess_C_atom_name[] = {"C5", "C4", "O2", "N4", "C6", "N1", "C2", "N3", }; +static double naccess_C_atom_radius[] = {1.80, 1.80, 1.40, 1.60, 1.80, 1.60, 1.80, 1.60, }; +static int naccess_C_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_C_cfg = { + .name = "C", .n_atoms = 8, + .atom_name = (char**) naccess_C_atom_name, + .atom_radius = (double*) naccess_C_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_C_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_CYS_atom_name[] = {"SG", }; +static double naccess_CYS_atom_radius[] = {1.85, }; +static int naccess_CYS_atom_class[] = {FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_CYS_cfg = { + .name = "CYS", .n_atoms = 1, + .atom_name = (char**) naccess_CYS_atom_name, + .atom_radius = (double*) naccess_CYS_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_CYS_atom_class, + .max_area = {.name = "CYS", .total = 127.09, .main_chain = 45.71, .side_chain = 81.38, .polar = 28.51, .apolar = 98.58}, +}; + +static const char *naccess_DA_atom_name[] = {"C8", "C4", "C5", "N6", "N9", "C2", "N3", "N1", "C6", "N7", }; +static double naccess_DA_atom_radius[] = {1.80, 1.80, 1.80, 1.60, 1.60, 1.80, 1.60, 1.60, 1.80, 1.60, }; +static int naccess_DA_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_DA_cfg = { + .name = "DA", .n_atoms = 10, + .atom_name = (char**) naccess_DA_atom_name, + .atom_radius = (double*) naccess_DA_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_DA_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_DC_atom_name[] = {"C6", "N3", "N1", "C2", "N4", "C5", "C4", "O2", }; +static double naccess_DC_atom_radius[] = {1.80, 1.60, 1.60, 1.80, 1.60, 1.80, 1.80, 1.40, }; +static int naccess_DC_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_DC_cfg = { + .name = "DC", .n_atoms = 8, + .atom_name = (char**) naccess_DC_atom_name, + .atom_radius = (double*) naccess_DC_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_DC_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_DG_atom_name[] = {"O6", "N3", "N1", "C2", "C6", "N7", "C8", "C4", "C5", "N2", "N9", }; +static double naccess_DG_atom_radius[] = {1.40, 1.60, 1.60, 1.80, 1.80, 1.60, 1.80, 1.80, 1.80, 1.60, 1.60, }; +static int naccess_DG_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_DG_cfg = { + .name = "DG", .n_atoms = 11, + .atom_name = (char**) naccess_DG_atom_name, + .atom_radius = (double*) naccess_DG_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_DG_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_DI_atom_name[] = {"C5", "N9", "C4", "C8", "N7", "O6", "C6", "N3", "C2", "N1", }; +static double naccess_DI_atom_radius[] = {1.80, 1.60, 1.80, 1.80, 1.60, 1.40, 1.80, 1.60, 1.80, 1.60, }; +static int naccess_DI_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_DI_cfg = { + .name = "DI", .n_atoms = 10, + .atom_name = (char**) naccess_DI_atom_name, + .atom_radius = (double*) naccess_DI_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_DI_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_DT_atom_name[] = {"C6", "C2", "N3", "N1", "C4", "O2", "C7", "C5", "O4", }; +static double naccess_DT_atom_radius[] = {1.80, 1.80, 1.60, 1.60, 1.80, 1.40, 1.80, 1.80, 1.40, }; +static int naccess_DT_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_DT_cfg = { + .name = "DT", .n_atoms = 9, + .atom_name = (char**) naccess_DT_atom_name, + .atom_radius = (double*) naccess_DT_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_DT_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_DU_atom_name[] = {"C6", "C2", "N1", "N3", "C5", "O4", "C4", "O2", }; +static double naccess_DU_atom_radius[] = {1.80, 1.80, 1.60, 1.60, 1.80, 1.40, 1.80, 1.40, }; +static int naccess_DU_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_DU_cfg = { + .name = "DU", .n_atoms = 8, + .atom_name = (char**) naccess_DU_atom_name, + .atom_radius = (double*) naccess_DU_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_DU_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_G_atom_name[] = {"N2", "C5", "N9", "C4", "C8", "N7", "O6", "C6", "N3", "C2", "N1", }; +static double naccess_G_atom_radius[] = {1.60, 1.80, 1.60, 1.80, 1.80, 1.60, 1.40, 1.80, 1.60, 1.80, 1.60, }; +static int naccess_G_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_G_cfg = { + .name = "G", .n_atoms = 11, + .atom_name = (char**) naccess_G_atom_name, + .atom_radius = (double*) naccess_G_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_G_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_GLN_atom_name[] = {"CG", "NE2", "OE1", "CD", }; +static double naccess_GLN_atom_radius[] = {1.87, 1.65, 1.40, 1.76, }; +static int naccess_GLN_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_GLN_cfg = { + .name = "GLN", .n_atoms = 4, + .atom_name = (char**) naccess_GLN_atom_name, + .atom_radius = (double*) naccess_GLN_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_GLN_atom_class, + .max_area = {.name = "GLN", .total = 172.15, .main_chain = 45.58, .side_chain = 126.57, .polar = 117.24, .apolar = 54.91}, +}; + +static const char *naccess_GLU_atom_name[] = {"OE2", "CG", "OE1", "CD", }; +static double naccess_GLU_atom_radius[] = {1.40, 1.87, 1.40, 1.76, }; +static int naccess_GLU_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_GLU_cfg = { + .name = "GLU", .n_atoms = 4, + .atom_name = (char**) naccess_GLU_atom_name, + .atom_radius = (double*) naccess_GLU_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_GLU_atom_class, + .max_area = {.name = "GLU", .total = 166.09, .main_chain = 45.60, .side_chain = 120.49, .polar = 103.10, .apolar = 63.00}, +}; + +static const char *naccess_GLY_atom_name[] = {"CA", }; +static double naccess_GLY_atom_radius[] = {1.87, }; +static int naccess_GLY_atom_class[] = {FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_GLY_cfg = { + .name = "GLY", .n_atoms = 1, + .atom_name = (char**) naccess_GLY_atom_name, + .atom_radius = (double*) naccess_GLY_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_GLY_atom_class, + .max_area = {.name = "GLY", .total = 71.50, .main_chain = 71.50, .side_chain = 0.00, .polar = 29.80, .apolar = 41.69}, +}; + +static const char *naccess_HIS_atom_name[] = {"NE2", "CD2", "ND1", "CG", "CE1", }; +static double naccess_HIS_atom_radius[] = {1.65, 1.76, 1.65, 1.76, 1.76, }; +static int naccess_HIS_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_HIS_cfg = { + .name = "HIS", .n_atoms = 5, + .atom_name = (char**) naccess_HIS_atom_name, + .atom_radius = (double*) naccess_HIS_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_HIS_atom_class, + .max_area = {.name = "HIS", .total = 173.15, .main_chain = 44.71, .side_chain = 128.44, .polar = 68.23, .apolar = 104.92}, +}; + +static const char *naccess_I_atom_name[] = {"N7", "C6", "C2", "N3", "N1", "O6", "C5", "N9", "C4", "C8", }; +static double naccess_I_atom_radius[] = {1.60, 1.80, 1.80, 1.60, 1.60, 1.40, 1.80, 1.60, 1.80, 1.80, }; +static int naccess_I_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_I_cfg = { + .name = "I", .n_atoms = 10, + .atom_name = (char**) naccess_I_atom_name, + .atom_radius = (double*) naccess_I_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_I_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_ILE_atom_name[] = {"CG1", "CG2", "CD1", }; +static double naccess_ILE_atom_radius[] = {1.87, 1.87, 1.87, }; +static int naccess_ILE_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_ILE_cfg = { + .name = "ILE", .n_atoms = 3, + .atom_name = (char**) naccess_ILE_atom_name, + .atom_radius = (double*) naccess_ILE_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_ILE_atom_class, + .max_area = {.name = "ILE", .total = 166.62, .main_chain = 38.94, .side_chain = 127.68, .polar = 24.25, .apolar = 142.37}, +}; + +static const char *naccess_LEU_atom_name[] = {"CD1", "CD2", "CG", }; +static double naccess_LEU_atom_radius[] = {1.87, 1.87, 1.87, }; +static int naccess_LEU_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_LEU_cfg = { + .name = "LEU", .n_atoms = 3, + .atom_name = (char**) naccess_LEU_atom_name, + .atom_radius = (double*) naccess_LEU_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_LEU_atom_class, + .max_area = {.name = "LEU", .total = 159.40, .main_chain = 45.05, .side_chain = 114.35, .polar = 28.51, .apolar = 130.89}, +}; + +static const char *naccess_LYS_atom_name[] = {"CG", "CE", "CD", "NZ", }; +static double naccess_LYS_atom_radius[] = {1.87, 1.87, 1.87, 1.50, }; +static int naccess_LYS_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_LYS_cfg = { + .name = "LYS", .n_atoms = 4, + .atom_name = (char**) naccess_LYS_atom_name, + .atom_radius = (double*) naccess_LYS_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_LYS_atom_class, + .max_area = {.name = "LYS", .total = 192.51, .main_chain = 45.59, .side_chain = 146.93, .polar = 77.19, .apolar = 115.32}, +}; + +static const char *naccess_MET_atom_name[] = {"SD", "CG", "CE", }; +static double naccess_MET_atom_radius[] = {1.85, 1.87, 1.87, }; +static int naccess_MET_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_MET_cfg = { + .name = "MET", .n_atoms = 3, + .atom_name = (char**) naccess_MET_atom_name, + .atom_radius = (double*) naccess_MET_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_MET_atom_class, + .max_area = {.name = "MET", .total = 185.85, .main_chain = 45.57, .side_chain = 140.28, .polar = 28.51, .apolar = 157.34}, +}; + +static const char *naccess_PHE_atom_name[] = {"CE1", "CG", "CZ", "CE2", "CD1", "CD2", }; +static double naccess_PHE_atom_radius[] = {1.76, 1.76, 1.76, 1.76, 1.76, 1.76, }; +static int naccess_PHE_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_PHE_cfg = { + .name = "PHE", .n_atoms = 6, + .atom_name = (char**) naccess_PHE_atom_name, + .atom_radius = (double*) naccess_PHE_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_PHE_atom_class, + .max_area = {.name = "PHE", .total = 193.15, .main_chain = 44.02, .side_chain = 149.13, .polar = 28.51, .apolar = 164.64}, +}; + +static const char *naccess_PRO_atom_name[] = {"CG", "CD", }; +static double naccess_PRO_atom_radius[] = {1.87, 1.87, }; +static int naccess_PRO_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_PRO_cfg = { + .name = "PRO", .n_atoms = 2, + .atom_name = (char**) naccess_PRO_atom_name, + .atom_radius = (double*) naccess_PRO_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_PRO_atom_class, + .max_area = {.name = "PRO", .total = 131.26, .main_chain = 29.75, .side_chain = 101.50, .polar = 14.98, .apolar = 116.27}, +}; + +static const char *naccess_SEC_atom_name[] = {"SE", }; +static double naccess_SEC_atom_radius[] = {1.80, }; +static int naccess_SEC_atom_class[] = {FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_SEC_cfg = { + .name = "SEC", .n_atoms = 1, + .atom_name = (char**) naccess_SEC_atom_name, + .atom_radius = (double*) naccess_SEC_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_SEC_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_SER_atom_name[] = {"OG", }; +static double naccess_SER_atom_radius[] = {1.40, }; +static int naccess_SER_atom_class[] = {FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_SER_cfg = { + .name = "SER", .n_atoms = 1, + .atom_name = (char**) naccess_SER_atom_name, + .atom_radius = (double*) naccess_SER_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_SER_atom_class, + .max_area = {.name = "SER", .total = 109.82, .main_chain = 46.67, .side_chain = 63.15, .polar = 54.97, .apolar = 54.85}, +}; + +static const char *naccess_T_atom_name[] = {"C2", "N3", "N1", "C6", "C7", "O4", "C5", "O2", "C4", }; +static double naccess_T_atom_radius[] = {1.80, 1.60, 1.60, 1.80, 1.80, 1.40, 1.80, 1.40, 1.80, }; +static int naccess_T_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_T_cfg = { + .name = "T", .n_atoms = 9, + .atom_name = (char**) naccess_T_atom_name, + .atom_radius = (double*) naccess_T_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_T_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_THR_atom_name[] = {"CG2", "OG1", }; +static double naccess_THR_atom_radius[] = {1.87, 1.40, }; +static int naccess_THR_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_THR_cfg = { + .name = "THR", .n_atoms = 2, + .atom_name = (char**) naccess_THR_atom_name, + .atom_radius = (double*) naccess_THR_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_THR_atom_class, + .max_area = {.name = "THR", .total = 131.81, .main_chain = 40.30, .side_chain = 91.51, .polar = 47.59, .apolar = 84.22}, +}; + +static const char *naccess_TRP_atom_name[] = {"CH2", "CG", "CZ2", "CE3", "NE1", "CD2", "CE2", "CZ3", "CD1", }; +static double naccess_TRP_atom_radius[] = {1.76, 1.76, 1.76, 1.76, 1.65, 1.76, 1.76, 1.76, 1.76, }; +static int naccess_TRP_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_TRP_cfg = { + .name = "TRP", .n_atoms = 9, + .atom_name = (char**) naccess_TRP_atom_name, + .atom_radius = (double*) naccess_TRP_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_TRP_atom_class, + .max_area = {.name = "TRP", .total = 226.33, .main_chain = 40.90, .side_chain = 185.43, .polar = 58.94, .apolar = 167.40}, +}; + +static const char *naccess_TYR_atom_name[] = {"CD2", "CD1", "OH", "CG", "CE1", "CE2", "CZ", }; +static double naccess_TYR_atom_radius[] = {1.76, 1.76, 1.40, 1.76, 1.76, 1.76, 1.76, }; +static int naccess_TYR_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_TYR_cfg = { + .name = "TYR", .n_atoms = 7, + .atom_name = (char**) naccess_TYR_atom_name, + .atom_radius = (double*) naccess_TYR_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_TYR_atom_class, + .max_area = {.name = "TYR", .total = 206.14, .main_chain = 43.99, .side_chain = 162.14, .polar = 70.47, .apolar = 135.66}, +}; + +static const char *naccess_U_atom_name[] = {"C4", "O2", "C5", "O4", "C6", "C2", "N1", "N3", }; +static double naccess_U_atom_radius[] = {1.80, 1.40, 1.80, 1.40, 1.80, 1.80, 1.60, 1.60, }; +static int naccess_U_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue naccess_U_cfg = { + .name = "U", .n_atoms = 8, + .atom_name = (char**) naccess_U_atom_name, + .atom_radius = (double*) naccess_U_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_U_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *naccess_VAL_atom_name[] = {"CG2", "CG1", }; +static double naccess_VAL_atom_radius[] = {1.87, 1.87, }; +static int naccess_VAL_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue naccess_VAL_cfg = { + .name = "VAL", .n_atoms = 2, + .atom_name = (char**) naccess_VAL_atom_name, + .atom_radius = (double*) naccess_VAL_atom_radius, + .atom_class = (freesasa_atom_class*) naccess_VAL_atom_class, + .max_area = {.name = "VAL", .total = 146.03, .main_chain = 44.72, .side_chain = 101.31, .polar = 28.51, .apolar = 117.52}, +}; + +static struct classifier_residue *naccess_residue_cfg[] = { + &naccess_A_cfg, &naccess_ALA_cfg, &naccess_ANY_cfg, &naccess_ARG_cfg, &naccess_ASN_cfg, &naccess_ASP_cfg, &naccess_C_cfg, &naccess_CYS_cfg, &naccess_DA_cfg, &naccess_DC_cfg, &naccess_DG_cfg, &naccess_DI_cfg, &naccess_DT_cfg, &naccess_DU_cfg, &naccess_G_cfg, &naccess_GLN_cfg, &naccess_GLU_cfg, &naccess_GLY_cfg, &naccess_HIS_cfg, &naccess_I_cfg, &naccess_ILE_cfg, &naccess_LEU_cfg, &naccess_LYS_cfg, &naccess_MET_cfg, &naccess_PHE_cfg, &naccess_PRO_cfg, &naccess_SEC_cfg, &naccess_SER_cfg, &naccess_T_cfg, &naccess_THR_cfg, &naccess_TRP_cfg, &naccess_TYR_cfg, &naccess_U_cfg, &naccess_VAL_cfg, }; + +const freesasa_classifier freesasa_naccess_classifier = { + .n_residues = 34, .residue_name = (char**) naccess_residue_name, + .residue = (struct classifier_residue **) naccess_residue_cfg, + .name = "NACCESS", +}; + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_naccess.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_naccess.o new file mode 100644 index 0000000000000000000000000000000000000000..261c373ede3820ac7c4d9b30aa8697ae8e4408f4 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_naccess.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_oons.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_oons.c new file mode 100644 index 0000000000000000000000000000000000000000..c8a2c554116aa1487dc8d995a590825384516e6c --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_oons.c @@ -0,0 +1,311 @@ +#include "classifier.h" + +/* Autogenerated code from the script config2c.pl */ + +static const char *oons_residue_name[] = {"ACE", "ANY", "ARG", "ASN", "ASP", "ASX", "CSE", "CYS", "GLN", "GLU", "GLX", "HIS", "HOH", "ILE", "LEU", "LYS", "MET", "NH2", "PHE", "PRO", "PYL", "SEC", "SER", "THR", "TRP", "TYR", "VAL", }; +static const char *oons_ACE_atom_name[] = {"CH3", }; +static double oons_ACE_atom_radius[] = {2.00, }; +static int oons_ACE_atom_class[] = {FREESASA_ATOM_APOLAR, }; +static struct classifier_residue oons_ACE_cfg = { + .name = "ACE", .n_atoms = 1, + .atom_name = (char**) oons_ACE_atom_name, + .atom_radius = (double*) oons_ACE_atom_radius, + .atom_class = (freesasa_atom_class*) oons_ACE_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *oons_ANY_atom_name[] = {"OXT", "O5'", "C7", "P", "O2'", "N9", "C3'", "N", "C4'", "N4", "C", "N2", "C5'", "C5", "OP1", "C2'", "CM2", "N6", "C8", "C6", "O2", "OP2", "O6", "C4", "CB", "C1'", "O4", "O4'", "OP3", "O", "O3'", "CA", "N7", "C2", "N3", "N1", }; +static double oons_ANY_atom_radius[] = {1.40, 1.40, 1.75, 1.80, 1.40, 1.55, 1.75, 1.55, 1.75, 1.55, 1.55, 1.55, 2.00, 1.75, 1.40, 1.75, 2.00, 1.55, 1.75, 1.75, 1.40, 1.40, 1.40, 1.75, 2.00, 1.75, 1.40, 1.40, 1.40, 1.40, 1.40, 2.00, 1.55, 1.75, 1.55, 1.55, }; +static int oons_ANY_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_ANY_cfg = { + .name = "ANY", .n_atoms = 36, + .atom_name = (char**) oons_ANY_atom_name, + .atom_radius = (double*) oons_ANY_atom_radius, + .atom_class = (freesasa_atom_class*) oons_ANY_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *oons_ARG_atom_name[] = {"NH1", "NE", "CZ", "CD", "NH2", "CG", }; +static double oons_ARG_atom_radius[] = {1.55, 1.55, 2.00, 2.00, 1.55, 2.00, }; +static int oons_ARG_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue oons_ARG_cfg = { + .name = "ARG", .n_atoms = 6, + .atom_name = (char**) oons_ARG_atom_name, + .atom_radius = (double*) oons_ARG_atom_radius, + .atom_class = (freesasa_atom_class*) oons_ARG_atom_class, + .max_area = {.name = "ARG", .total = 228.79, .main_chain = 41.90, .side_chain = 186.89, .polar = 115.26, .apolar = 113.52}, +}; + +static const char *oons_ASN_atom_name[] = {"CG", "ND2", "OD1", }; +static double oons_ASN_atom_radius[] = {1.55, 1.55, 1.40, }; +static int oons_ASN_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_ASN_cfg = { + .name = "ASN", .n_atoms = 3, + .atom_name = (char**) oons_ASN_atom_name, + .atom_radius = (double*) oons_ASN_atom_radius, + .atom_class = (freesasa_atom_class*) oons_ASN_atom_class, + .max_area = {.name = "ASN", .total = 136.22, .main_chain = 41.04, .side_chain = 95.18, .polar = 86.37, .apolar = 49.85}, +}; + +static const char *oons_ASP_atom_name[] = {"OD2", "CG", "OD1", }; +static double oons_ASP_atom_radius[] = {1.40, 1.55, 1.40, }; +static int oons_ASP_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_ASP_cfg = { + .name = "ASP", .n_atoms = 3, + .atom_name = (char**) oons_ASP_atom_name, + .atom_radius = (double*) oons_ASP_atom_radius, + .atom_class = (freesasa_atom_class*) oons_ASP_atom_class, + .max_area = {.name = "ASP", .total = 134.24, .main_chain = 41.82, .side_chain = 92.43, .polar = 84.12, .apolar = 50.13}, +}; + +static const char *oons_ASX_atom_name[] = {"AD2", "CG", "XD2", "AD1", "XD1", }; +static double oons_ASX_atom_radius[] = {1.5, 1.55, 1.5, 1.5, 1.5, }; +static int oons_ASX_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_ASX_cfg = { + .name = "ASX", .n_atoms = 5, + .atom_name = (char**) oons_ASX_atom_name, + .atom_radius = (double*) oons_ASX_atom_radius, + .atom_class = (freesasa_atom_class*) oons_ASX_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *oons_CSE_atom_name[] = {"SE", }; +static double oons_CSE_atom_radius[] = {1.90, }; +static int oons_CSE_atom_class[] = {FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_CSE_cfg = { + .name = "CSE", .n_atoms = 1, + .atom_name = (char**) oons_CSE_atom_name, + .atom_radius = (double*) oons_CSE_atom_radius, + .atom_class = (freesasa_atom_class*) oons_CSE_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *oons_CYS_atom_name[] = {"SG", }; +static double oons_CYS_atom_radius[] = {2.00, }; +static int oons_CYS_atom_class[] = {FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_CYS_cfg = { + .name = "CYS", .n_atoms = 1, + .atom_name = (char**) oons_CYS_atom_name, + .atom_radius = (double*) oons_CYS_atom_radius, + .atom_class = (freesasa_atom_class*) oons_CYS_atom_class, + .max_area = {.name = "CYS", .total = 132.58, .main_chain = 41.94, .side_chain = 90.64, .polar = 85.30, .apolar = 47.28}, +}; + +static const char *oons_GLN_atom_name[] = {"CD", "CG", "NE2", "OE1", }; +static double oons_GLN_atom_radius[] = {1.55, 2.00, 1.55, 1.40, }; +static int oons_GLN_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_GLN_cfg = { + .name = "GLN", .n_atoms = 4, + .atom_name = (char**) oons_GLN_atom_name, + .atom_radius = (double*) oons_GLN_atom_radius, + .atom_class = (freesasa_atom_class*) oons_GLN_atom_class, + .max_area = {.name = "GLN", .total = 169.64, .main_chain = 41.90, .side_chain = 127.74, .polar = 115.00, .apolar = 54.64}, +}; + +static const char *oons_GLU_atom_name[] = {"OE1", "OE2", "CG", "CD", }; +static double oons_GLU_atom_radius[] = {1.40, 1.40, 2.00, 1.55, }; +static int oons_GLU_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_GLU_cfg = { + .name = "GLU", .n_atoms = 4, + .atom_name = (char**) oons_GLU_atom_name, + .atom_radius = (double*) oons_GLU_atom_radius, + .atom_class = (freesasa_atom_class*) oons_GLU_atom_class, + .max_area = {.name = "GLU", .total = 166.01, .main_chain = 41.93, .side_chain = 124.09, .polar = 108.99, .apolar = 57.02}, +}; + +static const char *oons_GLX_atom_name[] = {"XE2", "CG", "CD", "AE1", "AE2", "XE1", }; +static double oons_GLX_atom_radius[] = {1.5, 2.00, 1.55, 1.5, 1.5, 1.5, }; +static int oons_GLX_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_GLX_cfg = { + .name = "GLX", .n_atoms = 6, + .atom_name = (char**) oons_GLX_atom_name, + .atom_radius = (double*) oons_GLX_atom_radius, + .atom_class = (freesasa_atom_class*) oons_GLX_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *oons_HIS_atom_name[] = {"CG", "NE2", "ND1", "CD2", "CE1", }; +static double oons_HIS_atom_radius[] = {1.75, 1.55, 1.55, 1.75, 1.75, }; +static int oons_HIS_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue oons_HIS_cfg = { + .name = "HIS", .n_atoms = 5, + .atom_name = (char**) oons_HIS_atom_name, + .atom_radius = (double*) oons_HIS_atom_radius, + .atom_class = (freesasa_atom_class*) oons_HIS_atom_class, + .max_area = {.name = "HIS", .total = 170.73, .main_chain = 41.47, .side_chain = 129.27, .polar = 56.97, .apolar = 113.76}, +}; + +static const char *oons_HOH_atom_name[] = {"O", }; +static double oons_HOH_atom_radius[] = {1.40, }; +static int oons_HOH_atom_class[] = {FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_HOH_cfg = { + .name = "HOH", .n_atoms = 1, + .atom_name = (char**) oons_HOH_atom_name, + .atom_radius = (double*) oons_HOH_atom_radius, + .atom_class = (freesasa_atom_class*) oons_HOH_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *oons_ILE_atom_name[] = {"CG1", "CG2", "CD1", }; +static double oons_ILE_atom_radius[] = {2.00, 2.00, 2.00, }; +static int oons_ILE_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue oons_ILE_cfg = { + .name = "ILE", .n_atoms = 3, + .atom_name = (char**) oons_ILE_atom_name, + .atom_radius = (double*) oons_ILE_atom_radius, + .atom_class = (freesasa_atom_class*) oons_ILE_atom_class, + .max_area = {.name = "ILE", .total = 173.24, .main_chain = 36.90, .side_chain = 136.34, .polar = 20.58, .apolar = 152.66}, +}; + +static const char *oons_LEU_atom_name[] = {"CD1", "CG", "CD2", }; +static double oons_LEU_atom_radius[] = {2.00, 2.00, 2.00, }; +static int oons_LEU_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue oons_LEU_cfg = { + .name = "LEU", .n_atoms = 3, + .atom_name = (char**) oons_LEU_atom_name, + .atom_radius = (double*) oons_LEU_atom_radius, + .atom_class = (freesasa_atom_class*) oons_LEU_atom_class, + .max_area = {.name = "LEU", .total = 166.51, .main_chain = 41.95, .side_chain = 124.56, .polar = 25.02, .apolar = 141.50}, +}; + +static const char *oons_LYS_atom_name[] = {"CG", "NZ", "CE", "CD", }; +static double oons_LYS_atom_radius[] = {2.00, 1.55, 2.00, 2.00, }; +static int oons_LYS_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue oons_LYS_cfg = { + .name = "LYS", .n_atoms = 4, + .atom_name = (char**) oons_LYS_atom_name, + .atom_radius = (double*) oons_LYS_atom_radius, + .atom_class = (freesasa_atom_class*) oons_LYS_atom_class, + .max_area = {.name = "LYS", .total = 197.76, .main_chain = 41.90, .side_chain = 155.86, .polar = 72.37, .apolar = 125.39}, +}; + +static const char *oons_MET_atom_name[] = {"SD", "CG", "CE", }; +static double oons_MET_atom_radius[] = {2.00, 2.00, 2.00, }; +static int oons_MET_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue oons_MET_cfg = { + .name = "MET", .n_atoms = 3, + .atom_name = (char**) oons_MET_atom_name, + .atom_radius = (double*) oons_MET_atom_radius, + .atom_class = (freesasa_atom_class*) oons_MET_atom_class, + .max_area = {.name = "MET", .total = 193.52, .main_chain = 41.88, .side_chain = 151.64, .polar = 71.52, .apolar = 122.00}, +}; + +static const char *oons_NH2_atom_name[] = {"NH2", }; +static double oons_NH2_atom_radius[] = {1.55, }; +static int oons_NH2_atom_class[] = {FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_NH2_cfg = { + .name = "NH2", .n_atoms = 1, + .atom_name = (char**) oons_NH2_atom_name, + .atom_radius = (double*) oons_NH2_atom_radius, + .atom_class = (freesasa_atom_class*) oons_NH2_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *oons_PHE_atom_name[] = {"CG", "CE2", "CZ", "CD2", "CD1", "CE1", }; +static double oons_PHE_atom_radius[] = {1.75, 1.75, 1.75, 1.75, 1.75, 1.75, }; +static int oons_PHE_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue oons_PHE_cfg = { + .name = "PHE", .n_atoms = 6, + .atom_name = (char**) oons_PHE_atom_name, + .atom_radius = (double*) oons_PHE_atom_radius, + .atom_class = (freesasa_atom_class*) oons_PHE_atom_class, + .max_area = {.name = "PHE", .total = 192.02, .main_chain = 40.38, .side_chain = 151.64, .polar = 25.21, .apolar = 166.81}, +}; + +static const char *oons_PRO_atom_name[] = {"CG", "CB", "CD", }; +static double oons_PRO_atom_radius[] = {1.75, 1.75, 1.75, }; +static int oons_PRO_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue oons_PRO_cfg = { + .name = "PRO", .n_atoms = 3, + .atom_name = (char**) oons_PRO_atom_name, + .atom_radius = (double*) oons_PRO_atom_radius, + .atom_class = (freesasa_atom_class*) oons_PRO_atom_class, + .max_area = {.name = "PRO", .total = 123.92, .main_chain = 33.48, .side_chain = 90.44, .polar = 14.54, .apolar = 109.38}, +}; + +static const char *oons_PYL_atom_name[] = {"CG", "CD2", "CB2", "CE", "CD", "O2", "N2", "CG2", "NZ", "CE2", "CA2", "C2", }; +static double oons_PYL_atom_radius[] = {2.00, 1.75, 2.00, 2.00, 2.00, 1.40, 1.55, 1.75, 1.55, 1.75, 1.75, 1.55, }; +static int oons_PYL_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_PYL_cfg = { + .name = "PYL", .n_atoms = 12, + .atom_name = (char**) oons_PYL_atom_name, + .atom_radius = (double*) oons_PYL_atom_radius, + .atom_class = (freesasa_atom_class*) oons_PYL_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *oons_SEC_atom_name[] = {"SE", }; +static double oons_SEC_atom_radius[] = {1.90, }; +static int oons_SEC_atom_class[] = {FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_SEC_cfg = { + .name = "SEC", .n_atoms = 1, + .atom_name = (char**) oons_SEC_atom_name, + .atom_radius = (double*) oons_SEC_atom_radius, + .atom_class = (freesasa_atom_class*) oons_SEC_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *oons_SER_atom_name[] = {"OG", }; +static double oons_SER_atom_radius[] = {1.40, }; +static int oons_SER_atom_class[] = {FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_SER_cfg = { + .name = "SER", .n_atoms = 1, + .atom_name = (char**) oons_SER_atom_name, + .atom_radius = (double*) oons_SER_atom_radius, + .atom_class = (freesasa_atom_class*) oons_SER_atom_class, + .max_area = {.name = "SER", .total = 111.52, .main_chain = 43.53, .side_chain = 67.99, .polar = 48.36, .apolar = 63.16}, +}; + +static const char *oons_THR_atom_name[] = {"CG2", "OG1", }; +static double oons_THR_atom_radius[] = {2.00, 1.40, }; +static int oons_THR_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_THR_cfg = { + .name = "THR", .n_atoms = 2, + .atom_name = (char**) oons_THR_atom_name, + .atom_radius = (double*) oons_THR_atom_radius, + .atom_class = (freesasa_atom_class*) oons_THR_atom_class, + .max_area = {.name = "THR", .total = 135.14, .main_chain = 38.84, .side_chain = 96.29, .polar = 41.22, .apolar = 93.91}, +}; + +static const char *oons_TRP_atom_name[] = {"CG", "CZ3", "CD2", "CZ2", "CD1", "CH2", "CE2", "CE3", "NE1", }; +static double oons_TRP_atom_radius[] = {1.75, 1.75, 1.75, 1.75, 1.75, 1.75, 1.75, 1.75, 1.55, }; +static int oons_TRP_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue oons_TRP_cfg = { + .name = "TRP", .n_atoms = 9, + .atom_name = (char**) oons_TRP_atom_name, + .atom_radius = (double*) oons_TRP_atom_radius, + .atom_class = (freesasa_atom_class*) oons_TRP_atom_class, + .max_area = {.name = "TRP", .total = 222.80, .main_chain = 37.17, .side_chain = 185.63, .polar = 50.57, .apolar = 172.24}, +}; + +static const char *oons_TYR_atom_name[] = {"CD2", "OH", "CE2", "CZ", "CG", "CE1", "CD1", }; +static double oons_TYR_atom_radius[] = {1.75, 1.40, 1.75, 1.75, 1.75, 1.75, 1.75, }; +static int oons_TYR_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue oons_TYR_cfg = { + .name = "TYR", .n_atoms = 7, + .atom_name = (char**) oons_TYR_atom_name, + .atom_radius = (double*) oons_TYR_atom_radius, + .atom_class = (freesasa_atom_class*) oons_TYR_atom_class, + .max_area = {.name = "TYR", .total = 205.21, .main_chain = 40.35, .side_chain = 164.86, .polar = 67.42, .apolar = 137.79}, +}; + +static const char *oons_VAL_atom_name[] = {"CG2", "CG1", }; +static double oons_VAL_atom_radius[] = {2.00, 2.00, }; +static int oons_VAL_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue oons_VAL_cfg = { + .name = "VAL", .n_atoms = 2, + .atom_name = (char**) oons_VAL_atom_name, + .atom_radius = (double*) oons_VAL_atom_radius, + .atom_class = (freesasa_atom_class*) oons_VAL_atom_class, + .max_area = {.name = "VAL", .total = 151.66, .main_chain = 40.79, .side_chain = 110.87, .polar = 25.21, .apolar = 126.45}, +}; + +static struct classifier_residue *oons_residue_cfg[] = { + &oons_ACE_cfg, &oons_ANY_cfg, &oons_ARG_cfg, &oons_ASN_cfg, &oons_ASP_cfg, &oons_ASX_cfg, &oons_CSE_cfg, &oons_CYS_cfg, &oons_GLN_cfg, &oons_GLU_cfg, &oons_GLX_cfg, &oons_HIS_cfg, &oons_HOH_cfg, &oons_ILE_cfg, &oons_LEU_cfg, &oons_LYS_cfg, &oons_MET_cfg, &oons_NH2_cfg, &oons_PHE_cfg, &oons_PRO_cfg, &oons_PYL_cfg, &oons_SEC_cfg, &oons_SER_cfg, &oons_THR_cfg, &oons_TRP_cfg, &oons_TYR_cfg, &oons_VAL_cfg, }; + +const freesasa_classifier freesasa_oons_classifier = { + .n_residues = 27, .residue_name = (char**) oons_residue_name, + .residue = (struct classifier_residue **) oons_residue_cfg, + .name = "OONS", +}; + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_oons.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_oons.o new file mode 100644 index 0000000000000000000000000000000000000000..c09159ffe24c49f5a1b74983e1e1e7b8b291c152 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_oons.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_protor.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_protor.c new file mode 100644 index 0000000000000000000000000000000000000000..8a5b8200e7f49b75c0095060eca54c2b4979f4f4 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_protor.c @@ -0,0 +1,443 @@ +#include "classifier.h" + +/* Autogenerated code from the script config2c.pl */ + +static const char *protor_residue_name[] = {"A", "ACE", "ALA", "ARG", "ASN", "ASP", "ASX", "C", "CYS", "DA", "DC", "DG", "DI", "DT", "DU", "G", "GLN", "GLU", "GLX", "GLY", "HIS", "HOH", "I", "ILE", "LEU", "LYS", "MET", "NH2", "PHE", "PRO", "PYL", "SEC", "SER", "T", "THR", "TRP", "TYR", "U", "VAL", }; +static const char *protor_A_atom_name[] = {"C5'", "O2'", "OP1", "N6", "O4'", "N9", "C3'", "N3", "OP3", "C2'", "C6", "P", "N1", "OP2", "N7", "C8", "C4'", "C2", "C5", "C1'", "O5'", "C4", "O3'", }; +static double protor_A_atom_radius[] = {1.88, 1.46, 1.42, 1.64, 1.46, 1.64, 1.88, 1.64, 1.46, 1.88, 1.61, 1.8, 1.64, 1.46, 1.64, 1.76, 1.88, 1.76, 1.61, 1.88, 1.46, 1.61, 1.46, }; +static int protor_A_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_A_cfg = { + .name = "A", .n_atoms = 23, + .atom_name = (char**) protor_A_atom_name, + .atom_radius = (double*) protor_A_atom_radius, + .atom_class = (freesasa_atom_class*) protor_A_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_ACE_atom_name[] = {"CH3", "C", "O", }; +static double protor_ACE_atom_radius[] = {1.88, 1.76, 1.42, }; +static int protor_ACE_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_ACE_cfg = { + .name = "ACE", .n_atoms = 3, + .atom_name = (char**) protor_ACE_atom_name, + .atom_radius = (double*) protor_ACE_atom_radius, + .atom_class = (freesasa_atom_class*) protor_ACE_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_ALA_atom_name[] = {"OXT", "O", "CB", "N", "C", "CA", }; +static double protor_ALA_atom_radius[] = {1.46, 1.42, 1.88, 1.64, 1.61, 1.88, }; +static int protor_ALA_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_ALA_cfg = { + .name = "ALA", .n_atoms = 6, + .atom_name = (char**) protor_ALA_atom_name, + .atom_radius = (double*) protor_ALA_atom_radius, + .atom_class = (freesasa_atom_class*) protor_ALA_atom_class, + .max_area = {.name = "ALA", .total = 103.10, .main_chain = 46.51, .side_chain = 56.60, .polar = 29.89, .apolar = 73.21}, +}; + +static const char *protor_ARG_atom_name[] = {"CA", "N", "CG", "C", "CZ", "O", "NH1", "NH2", "CD", "NE", "OXT", "CB", }; +static double protor_ARG_atom_radius[] = {1.88, 1.64, 1.88, 1.61, 1.61, 1.42, 1.64, 1.64, 1.88, 1.64, 1.46, 1.88, }; +static int protor_ARG_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_ARG_cfg = { + .name = "ARG", .n_atoms = 12, + .atom_name = (char**) protor_ARG_atom_name, + .atom_radius = (double*) protor_ARG_atom_radius, + .atom_class = (freesasa_atom_class*) protor_ARG_atom_class, + .max_area = {.name = "ARG", .total = 231.99, .main_chain = 45.09, .side_chain = 186.90, .polar = 153.92, .apolar = 78.07}, +}; + +static const char *protor_ASN_atom_name[] = {"ND2", "O", "OD1", "N", "CG", "C", "CA", "CB", "OXT", }; +static double protor_ASN_atom_radius[] = {1.64, 1.42, 1.42, 1.64, 1.61, 1.61, 1.88, 1.88, 1.46, }; +static int protor_ASN_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_ASN_cfg = { + .name = "ASN", .n_atoms = 9, + .atom_name = (char**) protor_ASN_atom_name, + .atom_radius = (double*) protor_ASN_atom_radius, + .atom_class = (freesasa_atom_class*) protor_ASN_atom_class, + .max_area = {.name = "ASN", .total = 138.45, .main_chain = 43.80, .side_chain = 94.65, .polar = 93.13, .apolar = 45.32}, +}; + +static const char *protor_ASP_atom_name[] = {"CB", "OXT", "O", "OD1", "OD2", "CG", "C", "N", "CA", }; +static double protor_ASP_atom_radius[] = {1.88, 1.46, 1.42, 1.42, 1.46, 1.61, 1.61, 1.64, 1.88, }; +static int protor_ASP_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_ASP_cfg = { + .name = "ASP", .n_atoms = 9, + .atom_name = (char**) protor_ASP_atom_name, + .atom_radius = (double*) protor_ASP_atom_radius, + .atom_class = (freesasa_atom_class*) protor_ASP_atom_class, + .max_area = {.name = "ASP", .total = 135.76, .main_chain = 44.65, .side_chain = 91.11, .polar = 88.93, .apolar = 46.83}, +}; + +static const char *protor_ASX_atom_name[] = {"CG", "C", "N", "CA", "XD1", "XD2", "O", "CB", "OXT", }; +static double protor_ASX_atom_radius[] = {1.61, 1.61, 1.64, 1.88, 1.5, 1.5, 1.42, 1.88, 1.46, }; +static int protor_ASX_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_ASX_cfg = { + .name = "ASX", .n_atoms = 9, + .atom_name = (char**) protor_ASX_atom_name, + .atom_radius = (double*) protor_ASX_atom_radius, + .atom_class = (freesasa_atom_class*) protor_ASX_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_C_atom_name[] = {"C1'", "O2", "C5", "C4", "O3'", "O5'", "OP2", "C4'", "C2", "C2'", "P", "N1", "C6", "O2'", "C5'", "N4", "OP3", "N3", "C3'", "O4'", "OP1", }; +static double protor_C_atom_radius[] = {1.88, 1.42, 1.76, 1.61, 1.46, 1.46, 1.46, 1.88, 1.61, 1.88, 1.8, 1.64, 1.76, 1.46, 1.88, 1.64, 1.46, 1.64, 1.88, 1.46, 1.42, }; +static int protor_C_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_C_cfg = { + .name = "C", .n_atoms = 21, + .atom_name = (char**) protor_C_atom_name, + .atom_radius = (double*) protor_C_atom_radius, + .atom_class = (freesasa_atom_class*) protor_C_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_CYS_atom_name[] = {"OXT", "O", "CB", "CA", "SG", "N", "C", }; +static double protor_CYS_atom_radius[] = {1.46, 1.42, 1.88, 1.88, 1.77, 1.64, 1.61, }; +static int protor_CYS_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_CYS_cfg = { + .name = "CYS", .n_atoms = 7, + .atom_name = (char**) protor_CYS_atom_name, + .atom_radius = (double*) protor_CYS_atom_radius, + .atom_class = (freesasa_atom_class*) protor_CYS_atom_class, + .max_area = {.name = "CYS", .total = 125.02, .main_chain = 45.47, .side_chain = 79.55, .polar = 79.68, .apolar = 45.33}, +}; + +static const char *protor_DA_atom_name[] = {"OP2", "N7", "C8", "C4'", "C2", "C5", "C1'", "O5'", "O3'", "C4", "C5'", "OP1", "N6", "O4'", "N9", "N3", "C3'", "OP3", "C2'", "C6", "P", "N1", }; +static double protor_DA_atom_radius[] = {1.46, 1.64, 1.76, 1.88, 1.76, 1.61, 1.88, 1.46, 1.46, 1.61, 1.88, 1.42, 1.64, 1.46, 1.64, 1.64, 1.88, 1.46, 1.88, 1.61, 1.8, 1.64, }; +static int protor_DA_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_DA_cfg = { + .name = "DA", .n_atoms = 22, + .atom_name = (char**) protor_DA_atom_name, + .atom_radius = (double*) protor_DA_atom_radius, + .atom_class = (freesasa_atom_class*) protor_DA_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_DC_atom_name[] = {"C2", "C4'", "OP2", "O5'", "C4", "O3'", "C5", "C1'", "O2", "OP1", "O4'", "C3'", "N3", "OP3", "N4", "C5'", "C6", "P", "N1", "C2'", }; +static double protor_DC_atom_radius[] = {1.61, 1.88, 1.46, 1.46, 1.61, 1.46, 1.76, 1.88, 1.42, 1.42, 1.46, 1.88, 1.64, 1.46, 1.64, 1.88, 1.76, 1.8, 1.64, 1.88, }; +static int protor_DC_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_DC_cfg = { + .name = "DC", .n_atoms = 20, + .atom_name = (char**) protor_DC_atom_name, + .atom_radius = (double*) protor_DC_atom_radius, + .atom_class = (freesasa_atom_class*) protor_DC_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_DG_atom_name[] = {"O5'", "C4", "O3'", "N2", "C5", "C1'", "N7", "C8", "C4'", "C2", "OP2", "C6", "N1", "P", "C2'", "OP1", "O4'", "N9", "N3", "C3'", "OP3", "C5'", "O6", }; +static double protor_DG_atom_radius[] = {1.46, 1.61, 1.46, 1.64, 1.61, 1.88, 1.64, 1.76, 1.88, 1.61, 1.46, 1.61, 1.64, 1.8, 1.88, 1.42, 1.46, 1.64, 1.64, 1.88, 1.46, 1.88, 1.42, }; +static int protor_DG_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_DG_cfg = { + .name = "DG", .n_atoms = 23, + .atom_name = (char**) protor_DG_atom_name, + .atom_radius = (double*) protor_DG_atom_radius, + .atom_class = (freesasa_atom_class*) protor_DG_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_DI_atom_name[] = {"O5'", "C4", "O3'", "C5", "C1'", "N7", "C2", "C4'", "C8", "OP2", "N1", "P", "C6", "C2'", "N9", "O4'", "OP1", "OP3", "N3", "C3'", "O6", "C5'", }; +static double protor_DI_atom_radius[] = {1.46, 1.61, 1.46, 1.61, 1.88, 1.64, 1.76, 1.88, 1.76, 1.46, 1.64, 1.8, 1.61, 1.88, 1.64, 1.46, 1.42, 1.46, 1.64, 1.88, 1.42, 1.88, }; +static int protor_DI_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_DI_cfg = { + .name = "DI", .n_atoms = 22, + .atom_name = (char**) protor_DI_atom_name, + .atom_radius = (double*) protor_DI_atom_radius, + .atom_class = (freesasa_atom_class*) protor_DI_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_DT_atom_name[] = {"C6", "P", "N1", "C7", "C2'", "OP1", "O4'", "N3", "C3'", "OP3", "C5'", "O5'", "O4", "C4", "O3'", "C5", "O2", "C1'", "C4'", "C2", "OP2", }; +static double protor_DT_atom_radius[] = {1.76, 1.8, 1.64, 1.88, 1.88, 1.42, 1.46, 1.64, 1.88, 1.46, 1.88, 1.46, 1.42, 1.61, 1.46, 1.61, 1.42, 1.88, 1.88, 1.61, 1.46, }; +static int protor_DT_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_DT_cfg = { + .name = "DT", .n_atoms = 21, + .atom_name = (char**) protor_DT_atom_name, + .atom_radius = (double*) protor_DT_atom_radius, + .atom_class = (freesasa_atom_class*) protor_DT_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_DU_atom_name[] = {"OP3", "C3'", "N3", "O4'", "OP1", "C5'", "P", "N1", "C6", "C2'", "C2", "C4'", "OP2", "O3'", "C4", "O4", "O5'", "O2", "C1'", "C5", }; +static double protor_DU_atom_radius[] = {1.46, 1.88, 1.64, 1.46, 1.42, 1.88, 1.8, 1.64, 1.76, 1.88, 1.61, 1.88, 1.46, 1.46, 1.61, 1.42, 1.46, 1.42, 1.88, 1.76, }; +static int protor_DU_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_DU_cfg = { + .name = "DU", .n_atoms = 20, + .atom_name = (char**) protor_DU_atom_name, + .atom_radius = (double*) protor_DU_atom_radius, + .atom_class = (freesasa_atom_class*) protor_DU_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_G_atom_name[] = {"C1'", "C5", "N2", "C4", "O3'", "O5'", "OP2", "C8", "C2", "C4'", "N7", "C2'", "C6", "N1", "P", "O2'", "O6", "C5'", "N3", "C3'", "OP3", "OP1", "N9", "O4'", }; +static double protor_G_atom_radius[] = {1.88, 1.61, 1.64, 1.61, 1.46, 1.46, 1.46, 1.76, 1.61, 1.88, 1.64, 1.88, 1.61, 1.64, 1.8, 1.46, 1.42, 1.88, 1.64, 1.88, 1.46, 1.42, 1.64, 1.46, }; +static int protor_G_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_G_cfg = { + .name = "G", .n_atoms = 24, + .atom_name = (char**) protor_G_atom_name, + .atom_radius = (double*) protor_G_atom_radius, + .atom_class = (freesasa_atom_class*) protor_G_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_GLN_atom_name[] = {"O", "NE2", "CA", "C", "CG", "N", "CB", "OXT", "CD", "OE1", }; +static double protor_GLN_atom_radius[] = {1.42, 1.64, 1.88, 1.61, 1.88, 1.64, 1.88, 1.46, 1.61, 1.42, }; +static int protor_GLN_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_GLN_cfg = { + .name = "GLN", .n_atoms = 10, + .atom_name = (char**) protor_GLN_atom_name, + .atom_radius = (double*) protor_GLN_atom_radius, + .atom_class = (freesasa_atom_class*) protor_GLN_atom_class, + .max_area = {.name = "GLN", .total = 172.69, .main_chain = 45.09, .side_chain = 127.60, .polar = 123.13, .apolar = 49.56}, +}; + +static const char *protor_GLU_atom_name[] = {"CB", "OXT", "OE2", "CD", "OE1", "O", "C", "CG", "N", "CA", }; +static double protor_GLU_atom_radius[] = {1.88, 1.46, 1.46, 1.61, 1.42, 1.42, 1.61, 1.88, 1.64, 1.88, }; +static int protor_GLU_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_GLU_cfg = { + .name = "GLU", .n_atoms = 10, + .atom_name = (char**) protor_GLU_atom_name, + .atom_radius = (double*) protor_GLU_atom_radius, + .atom_class = (freesasa_atom_class*) protor_GLU_atom_class, + .max_area = {.name = "GLU", .total = 167.95, .main_chain = 45.12, .side_chain = 122.83, .polar = 113.74, .apolar = 54.21}, +}; + +static const char *protor_GLX_atom_name[] = {"XE2", "OXT", "CB", "CD", "XE1", "O", "CG", "N", "C", "CA", }; +static double protor_GLX_atom_radius[] = {1.5, 1.46, 1.88, 1.61, 1.5, 1.42, 1.88, 1.64, 1.61, 1.88, }; +static int protor_GLX_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_GLX_cfg = { + .name = "GLX", .n_atoms = 10, + .atom_name = (char**) protor_GLX_atom_name, + .atom_radius = (double*) protor_GLX_atom_radius, + .atom_class = (freesasa_atom_class*) protor_GLX_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_GLY_atom_name[] = {"OXT", "O", "CA", "C", "N", }; +static double protor_GLY_atom_radius[] = {1.46, 1.42, 1.88, 1.61, 1.64, }; +static int protor_GLY_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_GLY_cfg = { + .name = "GLY", .n_atoms = 5, + .atom_name = (char**) protor_GLY_atom_name, + .atom_radius = (double*) protor_GLY_atom_radius, + .atom_class = (freesasa_atom_class*) protor_GLY_atom_class, + .max_area = {.name = "GLY", .total = 71.84, .main_chain = 71.84, .side_chain = 0.00, .polar = 31.58, .apolar = 40.26}, +}; + +static const char *protor_HIS_atom_name[] = {"ND1", "NE2", "O", "N", "CG", "C", "CA", "CD2", "OXT", "CB", "CE1", }; +static double protor_HIS_atom_radius[] = {1.64, 1.64, 1.42, 1.64, 1.61, 1.61, 1.88, 1.76, 1.46, 1.88, 1.76, }; +static int protor_HIS_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_HIS_cfg = { + .name = "HIS", .n_atoms = 11, + .atom_name = (char**) protor_HIS_atom_name, + .atom_radius = (double*) protor_HIS_atom_radius, + .atom_class = (freesasa_atom_class*) protor_HIS_atom_class, + .max_area = {.name = "HIS", .total = 173.43, .main_chain = 44.26, .side_chain = 129.18, .polar = 69.25, .apolar = 104.18}, +}; + +static const char *protor_HOH_atom_name[] = {"O", }; +static double protor_HOH_atom_radius[] = {1.46, }; +static int protor_HOH_atom_class[] = {FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_HOH_cfg = { + .name = "HOH", .n_atoms = 1, + .atom_name = (char**) protor_HOH_atom_name, + .atom_radius = (double*) protor_HOH_atom_radius, + .atom_class = (freesasa_atom_class*) protor_HOH_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_I_atom_name[] = {"O5'", "O3'", "C4", "C5", "C1'", "N7", "C8", "C2", "C4'", "OP2", "C6", "P", "N1", "C2'", "OP1", "O4'", "N9", "C3'", "N3", "OP3", "O6", "C5'", "O2'", }; +static double protor_I_atom_radius[] = {1.46, 1.46, 1.61, 1.61, 1.88, 1.64, 1.76, 1.76, 1.88, 1.46, 1.61, 1.8, 1.64, 1.88, 1.42, 1.46, 1.64, 1.88, 1.64, 1.46, 1.42, 1.88, 1.46, }; +static int protor_I_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_I_cfg = { + .name = "I", .n_atoms = 23, + .atom_name = (char**) protor_I_atom_name, + .atom_radius = (double*) protor_I_atom_radius, + .atom_class = (freesasa_atom_class*) protor_I_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_ILE_atom_name[] = {"C", "N", "CA", "O", "CD1", "CG1", "CB", "OXT", "CG2", }; +static double protor_ILE_atom_radius[] = {1.61, 1.64, 1.88, 1.42, 1.88, 1.88, 1.88, 1.46, 1.88, }; +static int protor_ILE_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_ILE_cfg = { + .name = "ILE", .n_atoms = 9, + .atom_name = (char**) protor_ILE_atom_name, + .atom_radius = (double*) protor_ILE_atom_radius, + .atom_class = (freesasa_atom_class*) protor_ILE_atom_class, + .max_area = {.name = "ILE", .total = 167.30, .main_chain = 39.09, .side_chain = 128.22, .polar = 24.70, .apolar = 142.60}, +}; + +static const char *protor_LEU_atom_name[] = {"CG", "C", "N", "CD2", "CA", "O", "CD1", "OXT", "CB", }; +static double protor_LEU_atom_radius[] = {1.88, 1.61, 1.64, 1.88, 1.88, 1.42, 1.88, 1.46, 1.88, }; +static int protor_LEU_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_LEU_cfg = { + .name = "LEU", .n_atoms = 9, + .atom_name = (char**) protor_LEU_atom_name, + .atom_radius = (double*) protor_LEU_atom_radius, + .atom_class = (freesasa_atom_class*) protor_LEU_atom_class, + .max_area = {.name = "LEU", .total = 160.87, .main_chain = 44.85, .side_chain = 116.01, .polar = 29.89, .apolar = 130.98}, +}; + +static const char *protor_LYS_atom_name[] = {"CD", "NZ", "CB", "OXT", "CA", "C", "CG", "N", "O", "CE", }; +static double protor_LYS_atom_radius[] = {1.88, 1.64, 1.88, 1.46, 1.88, 1.61, 1.88, 1.64, 1.42, 1.88, }; +static int protor_LYS_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_LYS_cfg = { + .name = "LYS", .n_atoms = 10, + .atom_name = (char**) protor_LYS_atom_name, + .atom_radius = (double*) protor_LYS_atom_radius, + .atom_class = (freesasa_atom_class*) protor_LYS_atom_class, + .max_area = {.name = "LYS", .total = 197.47, .main_chain = 45.10, .side_chain = 152.38, .polar = 87.44, .apolar = 110.04}, +}; + +static const char *protor_MET_atom_name[] = {"CE", "SD", "O", "CA", "C", "CG", "N", "OXT", "CB", }; +static double protor_MET_atom_radius[] = {1.88, 1.77, 1.42, 1.88, 1.61, 1.88, 1.64, 1.46, 1.88, }; +static int protor_MET_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_MET_cfg = { + .name = "MET", .n_atoms = 9, + .atom_name = (char**) protor_MET_atom_name, + .atom_radius = (double*) protor_MET_atom_radius, + .atom_class = (freesasa_atom_class*) protor_MET_atom_class, + .max_area = {.name = "MET", .total = 185.43, .main_chain = 45.08, .side_chain = 140.35, .polar = 67.61, .apolar = 117.83}, +}; + +static const char *protor_NH2_atom_name[] = {"N", }; +static double protor_NH2_atom_radius[] = {1.64, }; +static int protor_NH2_atom_class[] = {FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_NH2_cfg = { + .name = "NH2", .n_atoms = 1, + .atom_name = (char**) protor_NH2_atom_name, + .atom_radius = (double*) protor_NH2_atom_radius, + .atom_class = (freesasa_atom_class*) protor_NH2_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_PHE_atom_name[] = {"CZ", "O", "CE2", "CD2", "CA", "C", "CG", "N", "OXT", "CE1", "CB", "CD1", }; +static double protor_PHE_atom_radius[] = {1.76, 1.42, 1.76, 1.76, 1.88, 1.61, 1.61, 1.64, 1.46, 1.76, 1.88, 1.76, }; +static int protor_PHE_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_PHE_cfg = { + .name = "PHE", .n_atoms = 12, + .atom_name = (char**) protor_PHE_atom_name, + .atom_radius = (double*) protor_PHE_atom_radius, + .atom_class = (freesasa_atom_class*) protor_PHE_atom_class, + .max_area = {.name = "PHE", .total = 193.68, .main_chain = 43.52, .side_chain = 150.16, .polar = 29.89, .apolar = 163.79}, +}; + +static const char *protor_PRO_atom_name[] = {"CD", "OXT", "CB", "CG", "N", "C", "CA", "O", }; +static double protor_PRO_atom_radius[] = {1.88, 1.46, 1.88, 1.88, 1.64, 1.61, 1.88, 1.42, }; +static int protor_PRO_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_PRO_cfg = { + .name = "PRO", .n_atoms = 8, + .atom_name = (char**) protor_PRO_atom_name, + .atom_radius = (double*) protor_PRO_atom_radius, + .atom_class = (freesasa_atom_class*) protor_PRO_atom_class, + .max_area = {.name = "PRO", .total = 132.32, .main_chain = 29.83, .side_chain = 102.49, .polar = 16.16, .apolar = 116.16}, +}; + +static const char *protor_PYL_atom_name[] = {"CB2", "N2", "O2", "C2", "CE2", "CE", "CD", "NZ", "CB", "OXT", "CA2", "CG2", "N", "CG", "C", "CA", "CD2", "O", }; +static double protor_PYL_atom_radius[] = {1.88, 1.64, 1.42, 1.61, 1.76, 1.88, 1.88, 1.64, 1.88, 1.46, 1.88, 1.88, 1.64, 1.88, 1.61, 1.88, 1.88, 1.42, }; +static int protor_PYL_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_PYL_cfg = { + .name = "PYL", .n_atoms = 18, + .atom_name = (char**) protor_PYL_atom_name, + .atom_radius = (double*) protor_PYL_atom_radius, + .atom_class = (freesasa_atom_class*) protor_PYL_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_SEC_atom_name[] = {"CA", "C", "N", "SE", "CB", "O", "OXT", }; +static double protor_SEC_atom_radius[] = {1.88, 1.61, 1.64, 1.9, 1.88, 1.42, 1.46, }; +static int protor_SEC_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_SEC_cfg = { + .name = "SEC", .n_atoms = 7, + .atom_name = (char**) protor_SEC_atom_name, + .atom_radius = (double*) protor_SEC_atom_radius, + .atom_class = (freesasa_atom_class*) protor_SEC_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_SER_atom_name[] = {"CB", "O", "OXT", "CA", "N", "C", "OG", }; +static double protor_SER_atom_radius[] = {1.88, 1.42, 1.46, 1.88, 1.64, 1.61, 1.46, }; +static int protor_SER_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_SER_cfg = { + .name = "SER", .n_atoms = 7, + .atom_name = (char**) protor_SER_atom_name, + .atom_radius = (double*) protor_SER_atom_radius, + .atom_class = (freesasa_atom_class*) protor_SER_atom_class, + .max_area = {.name = "SER", .total = 111.49, .main_chain = 46.10, .side_chain = 65.39, .polar = 58.63, .apolar = 52.86}, +}; + +static const char *protor_T_atom_name[] = {"C5'", "N3", "C3'", "OP3", "OP1", "O4'", "C2'", "C7", "C6", "N1", "P", "OP2", "C4'", "C2", "C1'", "O2", "C5", "O4", "C4", "O3'", "O5'", }; +static double protor_T_atom_radius[] = {1.88, 1.64, 1.88, 1.46, 1.42, 1.46, 1.88, 1.88, 1.76, 1.64, 1.8, 1.46, 1.88, 1.61, 1.88, 1.42, 1.61, 1.42, 1.61, 1.46, 1.46, }; +static int protor_T_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_T_cfg = { + .name = "T", .n_atoms = 21, + .atom_name = (char**) protor_T_atom_name, + .atom_radius = (double*) protor_T_atom_radius, + .atom_class = (freesasa_atom_class*) protor_T_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_THR_atom_name[] = {"O", "CA", "C", "N", "CB", "CG2", "OXT", "OG1", }; +static double protor_THR_atom_radius[] = {1.42, 1.88, 1.61, 1.64, 1.88, 1.88, 1.46, 1.46, }; +static int protor_THR_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_THR_cfg = { + .name = "THR", .n_atoms = 8, + .atom_name = (char**) protor_THR_atom_name, + .atom_radius = (double*) protor_THR_atom_radius, + .atom_class = (freesasa_atom_class*) protor_THR_atom_class, + .max_area = {.name = "THR", .total = 133.09, .main_chain = 40.38, .side_chain = 92.71, .polar = 49.91, .apolar = 83.18}, +}; + +static const char *protor_TRP_atom_name[] = {"CB", "OXT", "CZ2", "NE1", "CE3", "CD1", "CH2", "CZ3", "O", "CE2", "CG", "N", "C", "CA", "CD2", }; +static double protor_TRP_atom_radius[] = {1.88, 1.46, 1.76, 1.64, 1.76, 1.76, 1.76, 1.76, 1.42, 1.61, 1.61, 1.64, 1.61, 1.88, 1.61, }; +static int protor_TRP_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_TRP_cfg = { + .name = "TRP", .n_atoms = 15, + .atom_name = (char**) protor_TRP_atom_name, + .atom_radius = (double*) protor_TRP_atom_radius, + .atom_class = (freesasa_atom_class*) protor_TRP_atom_class, + .max_area = {.name = "TRP", .total = 226.55, .main_chain = 40.50, .side_chain = 186.05, .polar = 61.19, .apolar = 165.37}, +}; + +static const char *protor_TYR_atom_name[] = {"CB", "CE1", "OXT", "CD1", "CE2", "O", "OH", "CZ", "CA", "CD2", "CG", "C", "N", }; +static double protor_TYR_atom_radius[] = {1.88, 1.76, 1.46, 1.76, 1.76, 1.42, 1.46, 1.61, 1.88, 1.76, 1.61, 1.61, 1.64, }; +static int protor_TYR_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_TYR_cfg = { + .name = "TYR", .n_atoms = 13, + .atom_name = (char**) protor_TYR_atom_name, + .atom_radius = (double*) protor_TYR_atom_radius, + .atom_class = (freesasa_atom_class*) protor_TYR_atom_class, + .max_area = {.name = "TYR", .total = 208.08, .main_chain = 43.49, .side_chain = 164.58, .polar = 76.46, .apolar = 131.62}, +}; + +static const char *protor_U_atom_name[] = {"OP2", "C4'", "C2", "C1'", "O2", "C5", "C4", "O3'", "O4", "O5'", "O2'", "C5'", "OP3", "C3'", "N3", "O4'", "OP1", "C2'", "N1", "P", "C6", }; +static double protor_U_atom_radius[] = {1.46, 1.88, 1.61, 1.88, 1.42, 1.76, 1.61, 1.46, 1.42, 1.46, 1.46, 1.88, 1.46, 1.88, 1.64, 1.46, 1.42, 1.88, 1.64, 1.8, 1.76, }; +static int protor_U_atom_class[] = {FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, }; +static struct classifier_residue protor_U_cfg = { + .name = "U", .n_atoms = 21, + .atom_name = (char**) protor_U_atom_name, + .atom_radius = (double*) protor_U_atom_radius, + .atom_class = (freesasa_atom_class*) protor_U_atom_class, + .max_area = {NULL, 0, 0, 0, 0, 0}, +}; + +static const char *protor_VAL_atom_name[] = {"CG2", "OXT", "CB", "CG1", "CA", "N", "C", "O", }; +static double protor_VAL_atom_radius[] = {1.88, 1.46, 1.88, 1.88, 1.88, 1.64, 1.61, 1.42, }; +static int protor_VAL_atom_class[] = {FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, FREESASA_ATOM_APOLAR, FREESASA_ATOM_POLAR, }; +static struct classifier_residue protor_VAL_cfg = { + .name = "VAL", .n_atoms = 8, + .atom_name = (char**) protor_VAL_atom_name, + .atom_radius = (double*) protor_VAL_atom_radius, + .atom_class = (freesasa_atom_class*) protor_VAL_atom_class, + .max_area = {.name = "VAL", .total = 146.72, .main_chain = 44.24, .side_chain = 102.48, .polar = 29.89, .apolar = 116.83}, +}; + +static struct classifier_residue *protor_residue_cfg[] = { + &protor_A_cfg, &protor_ACE_cfg, &protor_ALA_cfg, &protor_ARG_cfg, &protor_ASN_cfg, &protor_ASP_cfg, &protor_ASX_cfg, &protor_C_cfg, &protor_CYS_cfg, &protor_DA_cfg, &protor_DC_cfg, &protor_DG_cfg, &protor_DI_cfg, &protor_DT_cfg, &protor_DU_cfg, &protor_G_cfg, &protor_GLN_cfg, &protor_GLU_cfg, &protor_GLX_cfg, &protor_GLY_cfg, &protor_HIS_cfg, &protor_HOH_cfg, &protor_I_cfg, &protor_ILE_cfg, &protor_LEU_cfg, &protor_LYS_cfg, &protor_MET_cfg, &protor_NH2_cfg, &protor_PHE_cfg, &protor_PRO_cfg, &protor_PYL_cfg, &protor_SEC_cfg, &protor_SER_cfg, &protor_T_cfg, &protor_THR_cfg, &protor_TRP_cfg, &protor_TYR_cfg, &protor_U_cfg, &protor_VAL_cfg, }; + +const freesasa_classifier freesasa_protor_classifier = { + .n_residues = 39, .residue_name = (char**) protor_residue_name, + .residue = (struct classifier_residue **) protor_residue_cfg, + .name = "ProtOr", +}; + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_protor.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_protor.o new file mode 100644 index 0000000000000000000000000000000000000000..2064c40b394ce66a0dc1defd7eb500eb9b87a8f0 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/classifier_protor.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/coord.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/coord.c new file mode 100644 index 0000000000000000000000000000000000000000..2880d5bba9bfdb69abfe0341142d710ac08f91c2 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/coord.c @@ -0,0 +1,291 @@ +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include +#include +#include "freesasa_internal.h" +#include "coord.h" + +coord_t * +freesasa_coord_new() +{ + coord_t *c = malloc(sizeof(coord_t)); + if (c != NULL) { + c->xyz = NULL; + c->n = 0; + c->is_linked = 0; + } else { + mem_fail(); + } + return c; +} + +void +freesasa_coord_free(coord_t *c) +{ + if (c) { + if (c->xyz && !c->is_linked) free(c->xyz); + free(c); + } +} +static void +coord_clear(coord_t *c) +{ + assert(c); + assert(!c->is_linked); + if (c->xyz) { + free(c->xyz); + c->xyz = NULL; + } + c->n = 0; +} + +coord_t * +freesasa_coord_copy(const coord_t *src) +{ + assert(src); + coord_t *c = freesasa_coord_new(); + if (c != NULL) freesasa_coord_set_all(c,src->xyz,src->n); + else mem_fail(); + return c; +} + +coord_t * +freesasa_coord_new_linked(const double *xyz, + int n) +{ + assert(xyz); + assert(n > 0); + coord_t *c = freesasa_coord_new(); + if (c != NULL) { + c->xyz = (double*)xyz; + c->n = n; + c->is_linked = 1; + } else mem_fail(); + return c; +} + +int +freesasa_coord_append(coord_t *c, + const double *xyz, + int n) +{ + assert(c); assert(xyz); assert(!c->is_linked); + + int n_old = c->n; + double *xyz_old = c->xyz; + + if (n == 0) return FREESASA_SUCCESS; + + c->xyz = (double*) realloc(c->xyz, sizeof(double)*3*(c->n+n)); + if (c->xyz == NULL) { + free(xyz_old); + return mem_fail(); + } + c->n += n; + + memcpy(&(c->xyz[3*n_old]), xyz, sizeof(double)*n*3); + return FREESASA_SUCCESS; +} + +int +freesasa_coord_append_xyz(coord_t *c, + const double *x, + const double *y, + const double *z, int n) +{ + assert(c); assert(x); assert(y); assert(z); + assert(!c->is_linked); + double *xyz; + + if (n == 0) return FREESASA_SUCCESS; + + xyz = malloc(sizeof(double)*n*3); + if(xyz == NULL) return mem_fail(); + + for (int i = 0; i < n; ++i) { + xyz[i*3] = x[i]; + xyz[i*3+1] = y[i]; + xyz[i*3+2] = z[i]; + } + if (freesasa_coord_append(c,xyz,n) == FREESASA_SUCCESS) { + free(xyz); + return FREESASA_SUCCESS; + } + return mem_fail(); +} + +void +freesasa_coord_set_i(coord_t *c, + int i, + const double* xyz) +{ + assert(c); assert(xyz); + assert(i < c->n && i >= 0); + assert(!c->is_linked); + + memcpy(&c->xyz[i*3], xyz, 3*sizeof(double)); +} + +void +freesasa_coord_set_i_xyz(coord_t *c, + int i, + double x, + double y, + double z) +{ + assert(c); assert(c->n > i); assert(i >= 0); + assert(!c->is_linked); + + double *v_i = &c->xyz[i*3]; + *(v_i++) = x; + *(v_i++) = y; + *v_i = z; +} + +int +freesasa_coord_set_all(coord_t *c, + const double* xyz, + int n) +{ + assert(c); assert(xyz); + coord_clear(c); + return freesasa_coord_append(c,xyz,n); +} + +int +freesasa_coord_set_all_xyz(coord_t *c, + const double *x, + const double *y, + const double *z, + int n) +{ + assert(c); assert(x); assert(y); assert(z); + coord_clear(c); + return freesasa_coord_append_xyz(c, x, y, z, n); +} + +void +freesasa_coord_set_length_i(coord_t *c, + int i, + double l) +{ + assert(c); assert(c->xyz); + assert(!c->is_linked); + assert(i >= 0 && i < c->n); + assert(l >= 0); + + double x = c->xyz[3*i], y = c->xyz[3*i+1], z = c->xyz[3*i+2]; + double r = sqrt(x*x + y*y + z*z); + c->xyz[3*i] *= l/r; + c->xyz[3*i+1] *= l/r; + c->xyz[3*i+2] *= l/r; +} + +void +freesasa_coord_set_length_all(coord_t *c, + double l) +{ + assert(c); + assert(!c->is_linked); + for (int i = 0; i < c->n; ++i) freesasa_coord_set_length_i(c,i,l); +} + +const double* +freesasa_coord_i(const coord_t *c, + int i) +{ + assert(c); + assert(i < c->n); + assert(i >= 0); + return &c->xyz[3*i]; +} + +double +freesasa_coord_dist(const coord_t *c, + int i, + int j) +{ + return sqrt(freesasa_coord_dist2(c,i,j)); +} + +static inline double +dist2(const double *v1, + const double *v2) +{ + double dx = v1[0]-v2[0], dy = v1[1]-v2[1], dz = v1[2]-v2[2]; + return dx*dx + dy*dy + dz*dz; +} + +double +freesasa_coord_dist2(const coord_t *c, + int i, + int j) +{ + double *v1 = &c->xyz[3*i]; + double *v2 = &c->xyz[3*j]; + return dist2(v1,v2); +} + +double +freesasa_coord_dist2_12(const coord_t *c1, + const coord_t *c2, + int i1, + int i2) +{ + double *v1 = &c1->xyz[3*i1]; + double *v2 = &c2->xyz[3*i2]; + return dist2(v1,v2); +} + +const double* +freesasa_coord_all(const coord_t *c) +{ + assert(c); + return c->xyz; +} + +int +freesasa_coord_n(const coord_t *c) +{ + assert(c); + return c->n; +} + +void +freesasa_coord_translate(coord_t *c, + const double *xyz) +{ + assert(!c->is_linked); + assert(xyz); + freesasa_coord_translate_xyz(c,xyz[0],xyz[1],xyz[2]); +} + +void +freesasa_coord_translate_xyz(coord_t *c, + double x, + double y, + double z) +{ + assert(c); + assert(!c->is_linked); + + for (int i = 0; i < c->n; ++i) { + c->xyz[3*i] += x; + c->xyz[3*i+1] += y; + c->xyz[3*i+2] += z; + } +} + +void +freesasa_coord_scale(coord_t *c, + double s) +{ + assert(c); + assert(!c->is_linked); + for (int i = 0; i < c->n*3; ++i) { + c->xyz[i] *= s; + } +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/coord.h b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/coord.h new file mode 100644 index 0000000000000000000000000000000000000000..c0797e6d7cba17213bc567a875d1fe96b552091f --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/coord.h @@ -0,0 +1,341 @@ +#ifndef FREESASA_COORD_H +#define FREESASA_COORD_H + +#ifdef __GNUC__ +#define __attrib_pure__ __attribute__((pure)) +#else +#define __attrib_pure__ +#endif + +/** + @file + @author Simon Mitternacht + + This is only for interal use, error handling is done by asserts. + The header provides functions to store, copy and modify + coordinates through the type ::coord_t. + + The distance calculation functions (freesasa_dist(), + freesasa_dist2() and freesasa_dist2_12()) are useful for code that + is not performance critical. When efficieny is a priority it is + better to use freesasa_coord_all() to obtain a pointer to the + array of coordinates and calculate directly using this.. + */ + +/** Store a set of 3-dimensional coordinates in a contiguous array */ +typedef struct coord_t { + /** number of 3-vectors */ + int n; + + /** If these coordinates are only a link to an externally stored + array this is 1, else 0. If it it is set, the coordinates can + not be changed and the array not freed. */ + int is_linked; + + /** array of all coordinates, dimension 3*n, + x_1,y_1,z_1,...,x_n,y_n,z_n. */ + double *xyz; +} coord_t; + +/** + Initialize new ::coord_t object. + + Return value is dynamically allocated, should be freed with + freesasa_coord_free(). + + @return An empty ::coord_t object. Returns NULL if out of + memory. + */ +coord_t * +freesasa_coord_new(void); + +/** + Free resources allocated by ::coord_t object. + + Will not free the coordinate array itself if it was initialized by + freesasa_coord_new_linked(). + */ +void +freesasa_coord_free(coord_t *coord); + +/** + Copy coordinates. + + Creates a new ::coord_t object that is a copy of the + argument `src`. + + Return value is dynamically allocated, should be freed with + freesasa_coord_free(). + + @param src Coordinates to be copied. + @return Copy of coordinates. NULL if out of memory. + */ +coord_t * +freesasa_coord_copy(const coord_t *src); + +/** + Creates a `const` ::coord_t-object that is linked to an array of + coordinates owned by callee. + + This allows repeated calculations on a changing object without + reinitialization. The returned ::coord_t-pointer is not + explicitly const, to allow it to be freed later, but objects + initiated through this interface will not change their + coordinates. It also allows ::coord_t to be used as a wrapper + for an array controlled by the caller. + + Return value is dynamically allocated, should be freed with + freesasa_coord_free(). + + @param xyz Array of coordinates x1,y1,z1,x2,y2,z2,... + @param n Number of coordinates (array has size 3*n). + @return New linked ::coord_t object. NULL if out of memory. + */ +coord_t * +freesasa_coord_new_linked(const double *xyz, + int n); + +/** + Append coordinates to ::coord_t object from one array. + + @param coord A ::coord_t object + @param xyz Array of coordinates x1,y1,z1,x2,y2,z2,... + @param n Number of coordinates (array has size 3*n). + @return FREESASA_SUCCESS if successful, FREESASA_FAIL if out of memory. + */ +int +freesasa_coord_append(coord_t *coord, + const double *xyz, + int n); + +/** + Append coordinates to ::coord_t object from three + separate arrays. + + @param coord A ::coord_t object + @param x Array of x-coordinates + @param y Array of x-coordinates + @param z Array of x-coordinates + @param n Size of arrays x, y and z. + @return FREESASA_SUCCESS if successful, FREESASA_FAIL if out of memory. + */ +int +freesasa_coord_append_xyz(coord_t *coord, + const double *x, + const double *y, + const double *z, + int n); + +/** + Set given coordinate. + + Bounds-checking of i is handled by asserts for efficiency, + i.e. only done in debug-mode. + + @param coord A ::coord_t object + @param i Index + @param xyz Array with coordinates x,y,z. + */ +void +freesasa_coord_set_i(coord_t *coord, + int i, + const double* xyz); + +/** + Set given coordinate. + + Bounds-checking of i is handled by asserts for efficiency, + i.e. only done in debug-mode. + + @param coord A ::coord_t object + @param i Index + @param x x-coordinate. + @param y y-coordinate. + @param z z-coordinate + */ +void +freesasa_coord_set_i_xyz(coord_t *coord, + int i, + double x, + double y, + double z); + +/** + Reset everything. + + Allocates memory to allow array of size n. + + @param coord A ::coord_t object + @param xyz Array of coordinates x1,y1,z1,x2,y2,z2,... + @param n Number of coordinates (array has size 3*n). + @return FREESASA_SUCCESS if successful, FREESASA_FAIL if out of memory. + */ +int +freesasa_coord_set_all(coord_t *coord, + const double* xyz, + int n); + +/** + Reset everything. + + Allocates memory to allow array of size n. + + @param coord A ::coord_t object + @param x Array of x-coordinates + @param y Array of x-coordinates + @param z Array of x-coordinates + @param n Size of arrays x, y and z. + @return FREESASA_SUCCESS if successful, FREESASA_FAIL if out of memory. + */ +int +freesasa_coord_set_all_xyz(coord_t *coord, + const double* x, + const double *y, + const double *z, + int n); + +/** + Set length of a given coordinate vector. Useful for test-points in + S&R. + + Bounds-checking of `i` and `length` is handled by asserts for + efficiency, i.e. only done in debug-mode. + + @param coord A ::coord_t object + @param i Index + @param length Desired length (>= 0) + */ +void +freesasa_coord_set_length_i(coord_t *coord, + int i, + double length); + +/** + Set length of all coordinate vectors to the same length. + + This means all coordinates are on the same sphere. + + Bounds-checking of length is handled by asserts for + efficiency, i.e. only done in debug-mode. + + @param coord A ::coord_t object + @param length Desired length (>= 0) + */ +void +freesasa_coord_set_length_all(coord_t *coord, + double length); + +/** + Coordinates for a given index. + + Bounds-checking of `i` is handled by asserts for efficiency, + i.e. only done in debug-mode. + + @param coord A ::coord_t object + @param i Index + @return Array with coordinates x,y,z + */ +const double* +freesasa_coord_i(const coord_t *coord, + int i); + +/** + Calculate distance between two coordinate vectors. For speed, + arguments aren't checked. + + @param coord A ::coord_t object + @param i first index + @param j second index + @return Distance between coorsinate i and j. +*/ +double freesasa_coord_dist(const coord_t *coord, + int i, + int j) + __attrib_pure__; + +/** + Calculate square distance between two coordinate vectors. For + speed, arguments aren't checked. + + @param coord A ::coord_t object + @param i First index + @param j Second index + @return Square distance between coordinate i and j +*/ +double +freesasa_coord_dist2(const coord_t *coord, + int i, + int j) + __attrib_pure__; + +/** + Calculate square distance between two coordinate vectors in + separate coordinate sets. For speed, arguments aren't checked. + + @param c1 First set of coordinates + @param c2 Second set of coordinates + @param i1 Index in first set + @param i2 Index in second set + @return Square distance between coordinates i1 and i2 +*/ +double freesasa_coord_dist2_12(const coord_t *c1, + const coord_t *c2, + int i1, + int i2) + __attrib_pure__; + +/** + All coordinates as an array. + + @param coord A ::coord_t object + @return Array of coordinates x1,y1,z1,x2,y2,z2,... + */ +const double* +freesasa_coord_all(const coord_t *coord) __attrib_pure__; + +/** + Number of coordinates. + + @param coord A ::coord_t object + @return Number of coordinates + */ +int +freesasa_coord_n(const coord_t *coord) __attrib_pure__; + +/** + Translate all coordinates by same vector. + + @param coord A ::coord_t object + @param xyz Array describing translation vector x,y,z. + */ +void +freesasa_coord_translate(coord_t *coord, + const double *xyz); + +/** + Translate all coordinates by same vector. + + @param coord A ::coord_t object + @param x x-coordinate of translation vector + @param y y-coordinate of translation vector + @param z z-coordinate of translation vector + */ +void +freesasa_coord_translate_xyz(coord_t *coord, + double x, + double y, + double z); + +/** + Scale all coordinates by given factor. + + @param coord A ::coord_t object + @param a Factor to scale by + */ +void +freesasa_coord_scale(coord_t *coord, + double a); + +#undef __attrib_pure__ + +#endif diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/coord.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/coord.o new file mode 100644 index 0000000000000000000000000000000000000000..f25b23a136d537e525f9d9862c619b1d0642751e Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/coord.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/example.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/example.c new file mode 100644 index 0000000000000000000000000000000000000000..ab54b6e4cbd660d6f2254a778ebc03e3dc28947d --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/example.c @@ -0,0 +1,52 @@ +/** + @file + @author Simon Mitternacht + @copyright [MIT License](md_license.html) + + @brief Short program that illustrates how to use the most basic + functionality of the API + + The program does basic error handling, printing an unspecific + error message if anything fails, in addition to the library + errors. + */ + +#include +#include +#include "freesasa.h" + +//! \{ +int main(int argc, char **argv) { + freesasa_structure *structure = NULL; + freesasa_result *result = NULL; + const freesasa_classifier *classifier = &freesasa_default_classifier; + freesasa_nodearea area; + + /* Read structure from stdin */ + structure = freesasa_structure_from_pdb(stdin, classifier, 0); + + /* Calculate SASA using structure */ + if (structure) { + result = freesasa_calc_structure(structure, NULL); + } + + /* Calculate area of classes (Polar/Apolar/..) */ + if (result) { + area = freesasa_result_classes(structure, result); + } else { + /* If there was an error at any step, we will end up here */ + printf("Error calculating SASA\n"); + } + + /* Print results */ + printf("Total : %f A2\n", area.total); + printf("Apolar : %f A2\n", area.apolar); + printf("Polar : %f A2\n", area.polar); + + /* Free allocated resources */ + freesasa_result_free(result); + freesasa_structure_free(structure); + + return EXIT_SUCCESS; +} +//! \} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/example.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/example.o new file mode 100644 index 0000000000000000000000000000000000000000..25012bb53aaf486aa4ef40d05d1befe5498cc296 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/example.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/freesasa.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/freesasa.c new file mode 100644 index 0000000000000000000000000000000000000000..4fbf2d3e1f1faeb49a60a6a2316908e4ebdc7ffa --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/freesasa.c @@ -0,0 +1,253 @@ +/** + This source file contains everything that is in freesasa.h + interface and does not have a natural home in any of the other + source files. + */ + +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include + +#include "freesasa_internal.h" + +#ifdef PACKAGE_VERSION +const char *freesasa_version = PACKAGE_VERSION; +#else +const char *freesasa_version = ""; +#endif + +#ifdef PACKAGE_STRING +const char *freesasa_string = PACKAGE_STRING; +#else +const char *freesasa_string = "FreeSASA"; +#endif + +// Allows compilation with different defaults +// depending on USE_THREADS. but still exposing the value in a header +// that doesn't depend on USE_THREADS +#ifdef USE_THREADS +#define DEF_NUMBER_THREADS 2 +#else +#define DEF_NUMBER_THREADS 1 +#endif +const int FREESASA_DEF_NUMBER_THREADS = DEF_NUMBER_THREADS; + +const freesasa_parameters freesasa_default_parameters = { + .alg = FREESASA_DEF_ALGORITHM, + .probe_radius = FREESASA_DEF_PROBE_RADIUS, + .shrake_rupley_n_points = FREESASA_DEF_SR_N, + .lee_richards_n_slices = FREESASA_DEF_LR_N, + .n_threads = DEF_NUMBER_THREADS, +}; + +static freesasa_result * +result_new(int n) +{ + freesasa_result *result = malloc(sizeof(freesasa_result)); + + if (result == NULL) { + mem_fail(); + return NULL; + } + + result->sasa = malloc(sizeof(double) * n); + + if (result->sasa == NULL) { + mem_fail(); + freesasa_result_free(result); + return NULL; + } + + result->n_atoms = n; + + return result; +} + +void +freesasa_result_free(freesasa_result *r) +{ + if (r) { + free(r->sasa); + free(r); + } +} + +freesasa_result* +freesasa_calc(const coord_t *c, + const double *radii, + const freesasa_parameters *parameters) + +{ + assert(c); + assert(radii); + + freesasa_result *result = result_new(freesasa_coord_n(c)); + int ret; + + if (result == NULL) { + fail_msg(""); + return NULL; + } + + if (parameters == NULL) parameters = &freesasa_default_parameters; + + switch(parameters->alg) { + case FREESASA_SHRAKE_RUPLEY: + ret = freesasa_shrake_rupley(result->sasa, c, radii, parameters); + break; + case FREESASA_LEE_RICHARDS: + ret = freesasa_lee_richards(result->sasa, c, radii, parameters); + break; + default: + assert(0); //should never get here + break; + } + if (ret == FREESASA_FAIL) { + freesasa_result_free(result); + return NULL; + } + + result->total = 0; + for (int i = 0; i < freesasa_coord_n(c); ++i) { + result->total += result->sasa[i]; + } + result->parameters = *parameters; + + return result; +} + +freesasa_result* +freesasa_calc_coord(const double *xyz, + const double *radii, + int n, + const freesasa_parameters *parameters) +{ + assert(xyz); + assert(radii); + assert(n > 0); + + coord_t *coord = NULL; + freesasa_result *result = NULL; + + coord = freesasa_coord_new_linked(xyz,n); + if (coord != NULL) result = freesasa_calc(coord, radii, parameters); + if (result == NULL) fail_msg(""); + + freesasa_coord_free(coord); + + return result; +} + +freesasa_result* +freesasa_calc_structure(const freesasa_structure* structure, + const freesasa_parameters* parameters) +{ + assert(structure); + + return freesasa_calc(freesasa_structure_xyz(structure), + freesasa_structure_radius(structure), + parameters); +} + +freesasa_node * +freesasa_calc_tree(const freesasa_structure *structure, + const freesasa_parameters *parameters, + const char *name) +{ + assert(structure); + + freesasa_node *tree = NULL; + freesasa_result *result = freesasa_calc(freesasa_structure_xyz(structure), + freesasa_structure_radius(structure), + parameters); + + if (result != NULL) { + tree = freesasa_tree_init(result, structure, name); + } else { + fail_msg(""); + } + + if (tree == NULL) { + fail_msg(""); + } + + freesasa_result_free(result); + + return tree; +} + +static inline void +count_err(int return_value, int *n_err) +{ + if (return_value == FREESASA_FAIL) { + (*n_err)++; + } +} + +int +freesasa_tree_export(FILE *file, + freesasa_node *root, + int options) +{ + assert(freesasa_node_type(root) == FREESASA_NODE_ROOT); + int n_err = 0; + if (options & FREESASA_LOG) { + count_err(freesasa_write_log(file, root), &n_err); + } + if (options & FREESASA_RES) { + count_err(freesasa_write_res(file, root), &n_err); + } + if (options & FREESASA_SEQ) { + count_err(freesasa_write_seq(file, root), &n_err); + } + if (options & FREESASA_PDB) { + count_err(freesasa_write_pdb(file, root), &n_err); + } + if (options & FREESASA_RSA) { + count_err(freesasa_write_rsa(file, root, options), &n_err); + } + if (options & FREESASA_JSON) { + if (USE_JSON) count_err(freesasa_write_json(file, root, options), &n_err); + else return fail_msg("library was built without support for JSON output"); + } + if (options & FREESASA_XML) { + if (USE_XML) count_err(freesasa_write_xml(file, root, options), &n_err); + else return fail_msg("library was built without support for XML output"); + } + if (n_err > 0) { + return fail_msg("there were errors when writing output"); + } + return FREESASA_SUCCESS; +} + +freesasa_result * +freesasa_result_clone(const freesasa_result *result) +{ + freesasa_result *clone = result_new(result->n_atoms); + if (clone == NULL) { + fail_msg(""); + return NULL; + } + + clone->n_atoms = result->n_atoms; + clone->total = result->total; + clone->parameters = result->parameters; + memcpy(clone->sasa, result->sasa, sizeof(double) * clone->n_atoms); + + return clone; +} + +const char* +freesasa_alg_name(freesasa_algorithm alg) +{ + switch(alg) { + case FREESASA_SHRAKE_RUPLEY: + return "Shrake & Rupley"; + case FREESASA_LEE_RICHARDS: + return "Lee & Richards"; + } + assert(0 && "Illegal algorithm"); +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/freesasa.h b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/freesasa.h new file mode 100644 index 0000000000000000000000000000000000000000..35f62e3a4ed00aa4887628d3b4284269a4337e24 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/freesasa.h @@ -0,0 +1,1543 @@ +#ifndef FREESASA_H +#define FREESASA_H + +/** + @file + @author Simon Mitternacht + @copyright [MIT License](md_license.html) + + @brief Functions and datatypes for performing and analyzing SASA + calculations. + + This header provides the functions and data types necessary to + perform and analyze a SASA calculation using FreeSASA. They are + all listed on this page, but also divided into @ref core, @ref + structure, @ref classifier, @ref node and @ref selection + modules. The page @ref API shows how to set up and perform a + simple SASA calculation. + + @defgroup core Core + + The core functions to perform a calculation + + @defgroup node Node + + Represent results as a tree. + + Results are represented hierarchically as a tree with the + following levels (see also ::freesasa_node_type) + + - Root: wrapper, to allow joining results of several calculations. + - Result: wrapper for an individual result, contains information + about calculation parameters, the classifier used and the input. + - Structure: an individual molecule, the highest level where + actual SASA values are stored. + - Chain: an individual chain. + - Residue: typically an amino acid or nucleic acid. + - Atom: lowest level. + + The tree can be traversed using freesasa_node_children(), + freesasa_node_next() and freesasa_node_parent(). The type of a + node is determined by freesasa_node_type(). There are some + properties that are common to all or most levels of the + tree. These accessors simply have the prefix `freesasa_node`, like + for example freesasa_node_name() and the above-mentioned + functions. Other properties are specific to a special level, and + then the prefix of the accessor functions will be + `freesasa_node_atom` or `freesasa_node_structure`, etc. The class + of an atom can for example be accessed using + freesasa_node_atom_is_polar(). + + The nodes of a tree are to be considered read-only, and changes + are made only to the root node, initialized using + freesasa_tree_new() or freesasa_tree_init(), and modified using + freesasa_tree_add_result(), freesasa_tree_join(). The one + exception where a lower level node can be modified is + freesasa_node_structure_add_selection(). + + @defgroup structure Structure + + @brief Representation of macromolecular structures. + + Interface for macromolecule structures, either instantiated + directly from a PDB file (freesasa_structure_from_pdb()) or atom + by atom (freesasa_structure_add_atom()). + + @defgroup classifier Classifier + + Interface for classifying atoms as polar/apolar and determining + their radius based on atom name and residue name. + + @defgroup selection Selection + + Interface for selecting a group of atoms and integrating their area. + + @defgroup deprecated Deprecated + + Legacy functions and datatypes from FreeSASA 1.x. Kept because + they still work although they have been replaced by other + functions. Can disappear at any time in the future. + */ + +#include + +#ifdef __cplusplus +extern "C"{ +#endif + +//! The FreeSASA algorithms. @ingroup core +typedef enum { + FREESASA_LEE_RICHARDS, //!< Lee & Richards' algorithm + FREESASA_SHRAKE_RUPLEY //!< Shrake & Rupley's algorithm +} freesasa_algorithm; + +//! Verbosity levels. @see freesasa_set_verbosity() @see freesasa_get_verbosity() +typedef enum { + FREESASA_V_NORMAL, //!< Print all errors and warnings. + FREESASA_V_NOWARNINGS, //!< Print only errors. + FREESASA_V_SILENT, //!< Print no errors and warnings. + FREESASA_V_DEBUG, //!< Print all errors, warnings and debug messages. +} freesasa_verbosity; + +// Default parameters +#define FREESASA_DEF_ALGORITHM FREESASA_LEE_RICHARDS //!< Default algorithm @ingroup core +#define FREESASA_DEF_PROBE_RADIUS 1.4 //!< Default probe radius (in Ångström). @ingroup core +#define FREESASA_DEF_SR_N 100 //!< Default number of test points in S&R. @ingroup core +#define FREESASA_DEF_LR_N 20 //!< Default number of slices per atom in L&R. @ingroup core + +//! Default ::freesasa_classifier @ingroup core +#define freesasa_default_classifier freesasa_protor_classifier + +//! String returned by freesasa_structure_classifier_name() when +//! structure was initialized using several different +//! classifiers. @ingroup structure +#define FREESASA_CONFLICTING_CLASSIFIERS "conflicting-classifiers" + +//! Default number of threads. Value will depend on if library was +//! compiled with or without thread support. (2 with threads, 1 +//! without) @ingroup core +const extern int FREESASA_DEF_NUMBER_THREADS; + +//! Error codes. Can rely upon FREESASA_SUCCESS being 0 and the errors +//! having negative numbers. +enum freesasa_error_codes { + FREESASA_SUCCESS=0, //!< All is ok (value will always be zero). + FREESASA_FAIL=-1, //!< Something went seriously wrong (value will always be negative). + FREESASA_WARN=-2, //!< Something went wrong, but results might still be meaningful (value will always be negative). +}; + +//! Atoms can be of the classes Apolar, Polar or Unknown. @ingroup classifier +typedef enum { + FREESASA_ATOM_APOLAR=0, + FREESASA_ATOM_POLAR=1, + FREESASA_ATOM_UNKNOWN=2, +} freesasa_atom_class; + +/** + Options for reading structure from PDB. To be combined in options + bitfield in freesasa_structure_from_pdb(), + freesasa_structure_array() and freesasa_structure_add_atom_wopt(). + See documentation for each function for which options are applicable. + + @ingroup structure + */ +enum freesasa_structure_options { + FREESASA_INCLUDE_HETATM=1, //!< Include HETATM entries + FREESASA_INCLUDE_HYDROGEN=1<<2, //!< Include hydrogen atoms + FREESASA_SEPARATE_MODELS=1<<3, //!< Read MODELs as separate structures + FREESASA_SEPARATE_CHAINS=1<<4, //!< Read separate chains as separate structures + FREESASA_JOIN_MODELS=1<<5, //!< Read MODELs as part of one big structure + FREESASA_HALT_AT_UNKNOWN=1<<6, //!< Halt reading when unknown atom is encountered. + FREESASA_SKIP_UNKNOWN=1<<7, //!< Skip atom when unknown atom is encountered. + FREESASA_RADIUS_FROM_OCCUPANCY=1<<8, //!< Read atom radius from occupancy field. +}; + +//! Controls output format, can be combined in options bitfield in freesasa_tree_export() @ingroup node +enum freesasa_output_options { + FREESASA_OUTPUT_ATOM=1, //!< Output data for atoms, residues, chains and structure + FREESASA_OUTPUT_RESIDUE=1<<2, //!< Output data for residues, chains and structure + FREESASA_OUTPUT_CHAIN=1<<3, //!< Output data for chains and structure + FREESASA_OUTPUT_STRUCTURE=1<<4, //!< Output data only for the whole structure + FREESASA_LOG=1<<5, //!< Simple plain text results + FREESASA_RSA=1<<6, //!< RSA output (not affected by atom, residue, etc above) + FREESASA_JSON=1<<7, //!< JSON output + FREESASA_XML=1<<8, //!< XML output + FREESASA_PDB=1<<9, //!< PDB output (with B-factors replaced by SASA values, and occupancy by radius) + FREESASA_RES=1<<10, //!< A list of the integrated SASA of each residue type + FREESASA_SEQ=1<<11, //!< The SASA of each residue in the sequence + + //! Don't output relative areas, for example if structure has + //! manually set radii, invalidating reference values + FREESASA_OUTPUT_SKIP_REL=1<<12, +}; + +//! The maximum length of a selection name @see freesasa_select_area() @ingroup selection +#define FREESASA_MAX_SELECTION_NAME 50 + +//! Struct to store parameters for SASA calculation @ingroup core +typedef struct { + freesasa_algorithm alg; //!< Algorithm + double probe_radius; //!< Probe radius (in Ångström) + int shrake_rupley_n_points; //!< Number of test points in S&R calculation + int lee_richards_n_slices; //!< Number of slices per atom in L&R calculation + int n_threads; //!< Number of threads to use, if compiled with thread-support +} freesasa_parameters; + +//! The default parameters for FreeSASA @ingroup core +extern const freesasa_parameters freesasa_default_parameters; + +/** + Struct for structure object. + + The struct includes the coordinates and radius of each atom, and + its name, residue-name, etc. If it was initiated from a PDB file + enough info will be stored so that a PDB-file can be printed using + the original one as template. + + @ingroup structure + */ +typedef struct freesasa_structure freesasa_structure; + +//! Struct to store results of SASA calculation @ingroup core +typedef struct { + double total; //!< Total SASA in Ångström^2 + double *sasa; //!< SASA of each atom in Ångström^2 + int n_atoms; //!< Number of atoms + freesasa_parameters parameters; //!< Parameters used when generating result +} freesasa_result; + +/** + Struct to store integrated SASA values for either a full structure + or a subset thereof. + + Use freesasa_result_classes() to turn a + ::freesasa_result into a ::freesasa_nodearea. Each + ::freesasa_node is associated with a + ::freesasa_nodearea. + + @ingroup node + */ +typedef struct { + const char *name; //!< Name of substructure + double total; //!< Total SASA + double main_chain; //!< Main-chain/Backbone SASA + double side_chain; //!< Side-chain SASA + double polar; //!< Polar SASA + double apolar; //!< Apolar SASA + double unknown; //!< SASA of unknown class (neither polar nor apolar) +} freesasa_nodearea; + +//! Node types @ingroup node +typedef enum { + FREESASA_NODE_ATOM, //!< Atom node + FREESASA_NODE_RESIDUE, //!< Residue node + FREESASA_NODE_CHAIN, //!< Chain node + FREESASA_NODE_STRUCTURE, //!< Structure node + FREESASA_NODE_RESULT, //!< Result node, wraps results for one or more related structures + FREESASA_NODE_ROOT, //!< Root node, wraps one or more unrelated results + FREESASA_NODE_NONE //!< for specifying not a valid node +} freesasa_nodetype; + +/** + A node representing calculation results for a structure, chain, + residue or atom in a structure (see @ref node). + + @ingroup node + */ +typedef struct freesasa_node freesasa_node; + +/** + Struct to store a selection generated by freesasa_selection_new(). + + @ingroup selection +*/ +typedef struct freesasa_selection freesasa_selection; + +/** + Struct that can be used to determine classes (polar/apolar) and + radii of atoms. Initiated from + freesasa_classifier_from_file(). The classifiers + ::freesasa_default_classifier, ::freesasa_protor_classifier, + ::freesasa_naccess_classifier and ::freesasa_classifier are const + classifiers that can be used directly. + + @ingroup classifier + */ +typedef struct freesasa_classifier freesasa_classifier; + +//! Classifier using ProtOr radii and classes @ingroup classifier +extern const freesasa_classifier freesasa_protor_classifier; + +//! Classifier using NACCESS radii and classes @ingroup classifier +extern const freesasa_classifier freesasa_naccess_classifier; + +//! Classifier using OONS radii and classes @ingroup classifier +extern const freesasa_classifier freesasa_oons_classifier; + +/** + Calculates SASA based on a given structure. + + This function allows direct access to the results array, + for most users freesasa_calc_tree() is more appropriate. + + Return value is dynamically allocated, should be freed with + freesasa_result_free(). + + @param structure The structure + @param parameters Parameters for the calculation, if `NULL` + defaults are used. + + @return The result of the calculation, `NULL` if something went wrong. + + @ingroup core + */ +freesasa_result * +freesasa_calc_structure(const freesasa_structure *structure, + const freesasa_parameters *parameters); + +/** + Calculates SASA based on a given set of coordinates and radii. + + Return value is dynamically allocated, should be freed with + freesasa_result_free(). + + @param xyz Array of coordinates in the form x1,y1,z1,x2,y2,z2,...,xn,yn,zn. + @param radii Radii, this array should have n elements.. + @param n Number of coordinates (i.e. xyz has size 3*n, radii size n). + @param parameters Parameters for the calculation, if `NULL` + defaults are used. + + @return The result of the calculation, `NULL` if something went wrong. + + @ingroup core + */ +freesasa_result * +freesasa_calc_coord(const double *xyz, + const double *radii, + int n, + const freesasa_parameters *parameters); + +/** + Calculates SASA for a structure and returns as a tree of + ::freesasa_node. + + Return value is dynamically allocated, should be freed with + freesasa_node_free() + + @param structure A structure + @param parameters Parameters for the calculation, if `NULL`, + defaults are used. + @param name Name of input structure to be used in output. + + @return The result of the calculation, `NULL` if something went wrong. + + @ingroup core + */ +freesasa_node * +freesasa_calc_tree(const freesasa_structure *structure, + const freesasa_parameters *parameters, + const char *name); + +/** + Results by classes. + + Adds up the SASA of Polar/Apolar/Unknown atoms, and + main-chain/side-chain atoms for the whole protein. Uses the + classes defined by the classifier used when generating the + structure. + + @param structure The structure the results are based on + @param result The results + @return A struct with all the results. + + @ingroup core + */ +freesasa_nodearea +freesasa_result_classes(const freesasa_structure *structure, + const freesasa_result *result); + +/** + Frees a ::freesasa_result object. + + @param result the object to be freed. + + @ingroup core + */ +void +freesasa_result_free(freesasa_result *result); + +/** + Generate a classifier from a config-file. + + Input file format described in @ref Config-file + + Return value is dynamically allocated, should be freed with + freesasa_classifier_free(). + + @param file File containing configuration + @return The generated classifier. `NULL` if there were problems + parsing or reading the file or memory allocation problem. + + @see @ref Config-file + + @ingroup classifier + */ +freesasa_classifier* +freesasa_classifier_from_file(FILE *file); + +/** + Frees a classifier object + + @param classifier The classifier. + + @ingroup classifier + */ +void +freesasa_classifier_free(freesasa_classifier *classifier); + +/** + Use a classifier to determine the radius of a given atom. + + @param classifier The classifier. + @param res_name The residue name (ALA/VAL/U/C/...) + @param atom_name The atom name (CA/N/CB/...) + @return The radius, negative if atom unknown. + + @ingroup classifier + */ +double +freesasa_classifier_radius(const freesasa_classifier *classifier, + const char *res_name, + const char *atom_name); + +/** + Use a classifier to determine the class of a given atom. + + @param classifier The classifier. + @param res_name The residue name (ALA/VAL/U/C/...) + @param atom_name The atom name (CA/N/CB/...) + @return The class. + + @ingroup classifier + */ +freesasa_atom_class +freesasa_classifier_class(const freesasa_classifier *classifier, + const char *res_name, + const char *atom_name); + +/** + Names for ::freesasa_atom_class. + + @param atom_class The class. + @return Name of class. + + @ingroup classifier + */ +const char* +freesasa_classifier_class2str(freesasa_atom_class atom_class); + +/** + The name of a classifier. + + @param classifier The classifier. + @return The name of the classifier. + + @ingroup classifier + */ +const char* +freesasa_classifier_name(const freesasa_classifier *classifier); + +/** + Get area of a selection. + + Uses subset of the select syntax from Pymol (name, symbol, resn, + resi and chain), the keyword "select" is implicit. All commands + are case insensitive. Valid selections would be, for example, + + selection_name, resn ala+arg + selection_name, chain a and resi 1+3-20 and not resn gly + + After selecting the atoms from the ::freesasa_structure pointer + specified by the command the area of those atoms is summed up + using the ::freesasa_result pointer. + + The return value should be freed with freesasa_selection_free(). + + @see @ref Selection + + @param command The selection + @param structure The structure to select from + @param result The results to integrate + @return The selection. `NULL` if something went wrong. Use + freesasa_selection_name(), freesasa_selection_command(), + freesasa_selection_area() and freesasa_selection_n_atoms() to + access results of selection. + + @ingroup selection +*/ +freesasa_selection * +freesasa_selection_new(const char *command, + const freesasa_structure *structure, + const freesasa_result *result); + +/** + Free selection. + + @param selection The selection + + @ingroup selection + */ +void +freesasa_selection_free(freesasa_selection *selection); + +/** + Name of the selection + + @param selection The selection + @return the name + + @ingroup selection + */ +const char * +freesasa_selection_name(const freesasa_selection* selection); + +/** + Command that was used to generate the selection + + @param selection The selection + @return The command + + @ingroup selection + */ +const char * +freesasa_selection_command(const freesasa_selection* selection); + +/** + Area of the selection + + @param selection The selection + @return The area + + @ingroup selection + */ +double +freesasa_selection_area(const freesasa_selection* selection); + +/** + Number of atoms that matched the selection + + @param selection The selection + @return Number of atoms + + @ingroup selection + */ +int +freesasa_selection_n_atoms(const freesasa_selection* selection); + +/** + Set the global verbosity level. + + @param v the verbosity level + @return ::FREESASA_SUCCESS. If v is invalid ::FREESASA_FAIL. + @see freesasa_verbosity + + @ingroup core + */ +int +freesasa_set_verbosity(freesasa_verbosity v); + +/** + Get the current verbosity level + + @return the verbosity level. + + @ingroup core + */ +freesasa_verbosity +freesasa_get_verbosity(void); + +/** + Set where to write errors. + + By default `stderr` is used, this function can be called to redirect + error output elsewhere. + + @param err The file to write to. If `NULL`, `stderr` will be used. + + @ingroup core + */ +void +freesasa_set_err_out(FILE *err); + +/** + Get pointer to error file. + + `NULL` means `stderr` is used. + + @return The error file. + + @ingroup core + */ +FILE * +freesasa_get_err_out(); + +/** + Allocate empty structure. + + Return value is dynamically allocated, should be freed with + freesasa_structure_free(). + + @return Empty structure. `NULL` if memory allocation failure. + + @ingroup structure + */ +freesasa_structure* +freesasa_structure_new(void); + +/** + Free structure. + + @param structure The structure to free. + + @ingroup structure + */ +void +freesasa_structure_free(freesasa_structure* structure); + +/** + Init structure with coordinates from pdb-file. + + Reads in a PDB-file and generates a structure object. + Automatically skips hydrogens and HETATM. If an atom has + alternative coordinates, only the first alternative is used. If a + file has more than one MODEL (as in NMR structures) only the + first model is used. The provided classifier is used to determine + the radius of each atom, if the atom is not recognized the element + of the atom is guessed, and that element's VdW radius used. If + this fails its radius is set 0, which means that it won't + contribute to SASA, but a radius from another source can be set + through freesasa_structure_set_radius(). All these behaviors can + be modified through the `options` bitfield argument: + + - 0: Default behavior + + - ::FREESASA_INCLUDE_HYDROGEN: Include hydrogen atoms. + + - ::FREESASA_INCLUDE_HETATM: Include HETATM. + + - ::FREESASA_JOIN_MODELS: Join models. + + - ::FREESASA_SKIP_UNKNOWN: Skip unknown atoms. + + - ::FREESASA_HALT_AT_UNKNOWN: Halt at unknown atom and return + `NULL`. Overrides ::FREESASA_SKIP_UNKNOWN. + + - ::FREESASA_RADIUS_FROM_OCCUPANCY: Read atomic radii from + Occupancy field in PDB file. + + If a more fine-grained control over which atoms to include is + needed, the PDB-file needs to be modified before calling this + function, or atoms can be added manually one by one using + freesasa_structure_add_atom() or + freesasa_structure_add_atom_wopt(). + + Return value is dynamically allocated, should be freed with + freesasa_structure_free(). + + @param pdb A PDB file + + @param classifier A freesasa_classifier to determine radius of + atom. If `NULL` default classifier is used. + + @param options A bitfield to determine what atoms to include and what to do + when atoms are not recognized by classifier. + + @return The generated structure. Returns `NULL` and prints error + if input is invalid or memory allocation failure. + + @ingroup structure + */ +freesasa_structure* +freesasa_structure_from_pdb(FILE *pdb, + const freesasa_classifier *classifier, + int options); + +/** + Init array of structures from PDB. + + Either iniatilize one structure per model in multimodel PDB, or + one per chain, or both. Otherwise equivalent to + freesasa_structure_from_pdb(). + + Returns dynamically allocated array of size n. Its members should + be freed using freesasa_structure_free() and the array itself with + free(). + + @param pdb Input PDB-file. + @param n Number of structures found are written to this integer. + @param classifier A classifier to calculate atomic radii. + @param options Bitfield. Either or both of + ::FREESASA_SEPARATE_MODELS and ::FREESASA_SEPARATE_CHAINS can be + used to generate one structure per model and one structure per + chain, respectively (will return `NULL` if neither is + specified). See freesasa_structure_from_pdb() for documentation + on options for deciding what atoms to include + (::FREESASA_JOIN_MODELS is not supported here). + @return Array of structures. Prints error message(s) and returns + `NULL` if there were problems reading input, if invalid value of + `options`, or upon a memory allocation failure. + + @ingroup structure + */ +freesasa_structure ** +freesasa_structure_array(FILE *pdb, + int *n, + const freesasa_classifier *classifier, + int options); + +/** + Add individual atom to structure using default behavior. + + Equivalent to calling freesasa_structure_add_atom_wopt(), with + `classifier = NULL` and `options = 0`. + + @param structure The structure to add to. + @param atom_name String of 4 characters, of the format `" CA "`, `" OXT"`, etc. + @param residue_name String of 3 charachters, of the format `"ALA"`, `"PHE"`, etc. + @param residue_number String of 4 characters, of the format `" 1"`, `" 123"`, etc. + @param chain_label Any character to label chain, typically `'A'`, `'B'`, etc. + @param x x-coordinate of atom. + @param y y-coordinate of atom. + @param z z-coordinate of atom. + @return ::FREESASA_SUCCESS on normal execution. ::FREESASA_FAIL if + if memory allocation fails. + + @ingroup structure + */ +int +freesasa_structure_add_atom(freesasa_structure *structure, + const char* atom_name, + const char* residue_name, + const char* residue_number, + char chain_label, + double x, double y, double z); +/** + Add individual atom to structure. + + A structure can be built by adding atoms one by one. Storing + residue numbers as strings allows for non-numeric labels. Will + include hydrogens if added (i.e. up to caller to make sure these + are excluded if necessesary). + + The atom name, residue name, etc are checked by the classifier, + and depending on the value of `options` different things will + happen when unknown atoms are encountered. In all cases the user + will be alerted of what has happened through warnings or error + messages: + + - `options == 0` means guess element of unknown atoms, and use + that element's VdW radius. If this fails, assign radius 0. A 0 + radius means this atom won't contribute to the SASA, but will + still be there if we want to use + freesasa_structure_set_radius() to assign a radius from + another source. + + - `options & ::FREESASA_SKIP_UNKNOWN == 1` skip unknown atoms, + return ::FREESASA_WARN. + + - `options & ::FREESASA_HALT_AT_UNKNOWN == 1` skip unknown atoms, + return ::FREESASA_FAIL. Overrides ::FREESASA_SKIP_UNKNOWN. + + @see Because the argument list is so long, freesasa_structure_add_atom() + is a shortcut to call this with defaults. + + @param structure The structure to add to. + @param atom_name The atom name: `" CA "`,`"CA"`, `" OXT"`, etc. + @param residue_name The residue name: `"ALA"`, `"PHE"`, etc. + @param residue_number String of 4 characters, of the format `" 1"`, `" 123"`, etc. + @param chain_label Any character to label chain, typically `'A'`, `'B'`, etc. + @param x x-coordinate of atom. + @param y y-coordinate of atom. + @param z z-coordinate of atom. + @param classifier A freesasa_classifier to determine radius of atom and to + decide if to keep atom or not (see options). + @param options A bitfield to determine what to do with unknown atoms (see above). + + @return ::FREESASA_SUCCESS on normal execution. ::FREESASA_FAIL if + if memory allocation fails or if halting at unknown + atom. ::FREESASA_WARN if skipping atom. + + @ingroup structure + */ +int +freesasa_structure_add_atom_wopt(freesasa_structure *structure, + const char *atom_name, + const char *residue_name, + const char *residue_number, + char chain_label, + double x, double y, double z, + const freesasa_classifier *classifier, + int options); + +/** + Create new structure consisting of a selection chains from the + provided structure. + + Simply looks for chain labels that match the characters in the + provided string. + + Return value is dynamically allocated, should be freed with + freesasa_structure_free(). + + @param structure Input structure. + @param chains String of chain labels (e.g. `"AB"`) + + @return A new structure consisting only of the specified + chains. Returns `NULL` if one or more of the requested chains don't + match any in the input structure or if memory allocation fails. + + @ingroup structure + */ +freesasa_structure* +freesasa_structure_get_chains(const freesasa_structure *structure, + const char* chains); + +/** + Get string listing all chains in structure. + + @param structure The structure. + @return String with all chain labels in structure (`"A"`, `"ABC"`, etc). + + @ingroup structure + */ +const char* +freesasa_structure_chain_labels(const freesasa_structure *structure); + +/** + Get number of atoms. + + @param structure The structure. + @return Number of atoms. + + @ingroup structure + */ +int +freesasa_structure_n(const freesasa_structure *structure); + +/** + Get number of residues. + + Calculated crudely by determining the number of unique + combinations of residue number and chain label contained in the + structure. If residues are mingled i.e. atoms of the same residue + are in non-contiguous regions of the file, this function might be + off. + + @param structure A structure. + @return Number of residues. + + @ingroup structure + */ +int +freesasa_structure_n_residues(const freesasa_structure *structure); + +/** + Get number of chains. + + @param structure A structure. + @return The number of chains in the structure. + + @ingroup structure + */ +int +freesasa_structure_n_chains(const freesasa_structure *structure); + +/** + Returns a pointer to an array of the radii of each atom. + + @param structure The structure. + @return Array of radii. If `NULL` structure has not been properly + initialized. + + @ingroup structure + */ +const double* +freesasa_structure_radius(const freesasa_structure *structure); + +/** + Override the radii set when the structure was initialized. + + Makes a copy of the provided array. + + @param structure The structure. + @param radii An array of radii, should have same dimension + as the number of atoms in the structure. + + @ingroup structure + */ +void +freesasa_structure_set_radius(freesasa_structure *structure, + const double* radii); + +/** + Get atom name. + + Asserts that index i is within bounds. + + @param structure The structure. + @param i Atom index. + + @return Atom name in the form `" CA "`, `" OXT"`, etc, if + structure was initialized from a PDB file, or in whatever form + it was added through freesasa_structure_add_atom() or + freesasa_structure_add_atom_wopt(). + + @ingroup structure + */ +const char* +freesasa_structure_atom_name(const freesasa_structure *structure, + int i); + +/** + Get residue name. + + Asserts that index i is within bounds. + + @param structure The structure. + @param i Atom index. + @return Residue name in the form `"ALA"`, `"PHE"`, `" C"`, etc, if + structure was initialized from a PDB file, or in whatever form + it was added through freesasa_structure_add_atom() or + freesasa_structure_add_atom_wopt(). + + @ingroup structure + */ +const char* +freesasa_structure_atom_res_name(const freesasa_structure *structure, + int i); + +/** + Get residue number. + + Asserts that index i is within bounds. + + @param structure The structure. + @param i Atom index. + @return Residue name in the form `" 1"`, `" 123"`, etc, if + structure was initialized from a PDB file, or in whatever form + it was added through freesasa_structure_add_atom() or + freesasa_structure_add_atom_wopt(). + + @ingroup structure + */ +const char* +freesasa_structure_atom_res_number(const freesasa_structure *structure, + int i); + +/** + Get chain label. + + Asserts that index i is within bounds. + + @param structure The structure. + @param i Atom index. + @return Chain label (`'A'`, `'B'`, etc.) + + @ingroup structure + */ +char +freesasa_structure_atom_chain(const freesasa_structure *structure, + int i); + +/** + Get atom symbol. + + If the structure was initialized from a PDB file the symbol field + of that file is used. Otherwise the symbol is guessed from atom and + residue name. + + Asserts that index i is within bounds. + + @param structure The structure. + @param i Atom index. + @return Atom symbol (`" C"`, `" N"`, `"SE"`,etc); + + @ingroup structure + */ +const char* +freesasa_structure_atom_symbol(const freesasa_structure *structure, + int i); + +/** + Get atom radius. + + Asserts that index i is within bounds. + + @param structure The structure. + @param i Atom index. + @return Atom radius. + + @ingroup structure + */ +double +freesasa_structure_atom_radius(const freesasa_structure *structure, + int i); +/** + Set atom radius. + + Asserts that index i is within bounds. + + @param structure The structure. + @param radius The radius. + @param i Atom index. + + @ingroup structure + */ +void +freesasa_structure_atom_set_radius(freesasa_structure *structure, + int i, + double radius); + +/** + Get name of residue. + + @param structure The structure. + @param r_i Residue index (in whole structure) + @return Name of residue + + @ingroup structure + */ +const char* +freesasa_structure_residue_name(const freesasa_structure *structure, + int r_i); + +/** + Get residue number. + + @param structure The structure. + @param r_i Residue index (in whole structure). + @return Residue number as string. + + @ingroup structure + */ +const char* +freesasa_structure_residue_number(const freesasa_structure *structure, + int r_i); +/** + Get chain residue belongs to. + + @param structure The structure. + @param r_i Residue index (in whole structure). + @return Chain label. + + @ingroup structure + */ +char +freesasa_structure_residue_chain(const freesasa_structure *structure, + int r_i); + +/** + Get model number for structure. + + Useful if structure was generated with freesasa_structure_array(). + + @param structure The structure. + @return The model number. Will be 1 if MODEL not specified in PDB + input. + + @ingroup structure + */ +int +freesasa_structure_model(const freesasa_structure *structure); + +/** + Get array of coordinates. + + Size of array is 3*N, order of coordinates `x1, y1, z1, ...`. + + @param structure The structure. + @return Array of coordinates. `NULL` if structure empty. Size can be + accessed through freesasa_structure_n() (multiply by three). + + @ingroup structure + */ +const double* +freesasa_structure_coord_array(const freesasa_structure *structure); + +/** + Get indices of first and last atoms of a residue + + @param structure A structure. + @param r_i Residue index. + @param first First atom of residue `r_i` will be stored here. + @param last Last atom of residue `r_i` will be stored here. + @return ::FREESASA_SUCCESS. ::FREESASA_FAIL if index `r_i` is invalid. + + @ingroup structure + */ +int +freesasa_structure_residue_atoms(const freesasa_structure *structure, + int r_i, + int *first, + int *last); + +/** + Get indices of first and last atoms of a chain + + @param structure A structure. + @param chain The chain label. + @param first First atom of `chain` will be stored here. + @param last Last atom of `chain` will be stored here. + @return ::FREESASA_SUCCESS. ::FREESASA_FAIL if `chain` not found. + + @ingroup structure + */ +int +freesasa_structure_chain_atoms(const freesasa_structure *structure, + char chain, + int *first, + int *last); + +/** + Get indices of first and last residues of a chain + + @param structure A structure. + @param chain The chain label. + @param first First residue of `chain` will be stored here. + @param last Last residue of `chain` will be stored here. + @return ::FREESASA_SUCCESS. ::FREESASA_FAIL if `chain` not found. + + @ingroup structure + */ +int +freesasa_structure_chain_residues(const freesasa_structure *structure, + char chain, + int *first, + int *last); + +/** + Name of classifier used to generate structure. + + @param structure A structure. + @return Name of classifier. Name will equal + ::FREESASA_CONFLICTING_CLASSIFIERS if several different + classifiers were used. + + @ingroup structure + */ +const char * +freesasa_structure_classifier_name(const freesasa_structure *structure); + +/** + Generates empty ::freesasa_node of type ::FREESASA_NODE_ROOT. + + To be populated by freesasa_tree_add_result(). + + The return value is dynamically allocated and should be freed + using freesasa_node_free(). + + @return A ::freesasa_node. `NULL` if memory allocation fails. + + @ingroup node + */ +freesasa_node * +freesasa_tree_new(void); + +/** + Init tree based on result and structure. + + The return value is dynamically allocated and should be freed + using freesasa_node_free(). + + @param result A result. + @param structure A structure. + @param name Name of the results (typically filename from + which structure is derived) + + @return The root node of the tree. `NULL` if memory allocation + fails. + + @ingroup node +*/ +freesasa_node * +freesasa_tree_init(const freesasa_result *result, + const freesasa_structure *structure, + const char *name); + +/** + Add a new set of results to a tree. + + Tree should first be initiated with freesasa_calc_tree(), + freesasa_tree_new() or freesasa_tree_init(). + + @param tree Node of type ::FREESASA_NODE_ROOT. Tree to add results + to. + @param result SASA values for the structure + @param structure The structure the results are based on + @param name The name to use for the result + @return ::FREESASA_SUCCESS upon success. ::FREESASA_FAIL if memory + allocation fails. + + @ingroup node + */ +int +freesasa_tree_add_result(freesasa_node *tree, + const freesasa_result *result, + const freesasa_structure *structure, + const char *name); + +/** + Join two trees. + + Allows joining several calculations into one output file. + + @param tree1 Node of type ::FREESASA_NODE_ROOT. The joint tree + will be stored here. + @param tree2 Node of type ::FREESASA_NODE_ROOT. Will be added to + tree1, and then changed to `NULL`, since ownership of its contents + have been transferred to tree1. + @return ::FREESASA_SUCCESS. + + @ingroup node + */ +int +freesasa_tree_join(freesasa_node *tree1, + freesasa_node **tree2); + +/** + Outputs result in format specified by options. + + @param output Output file. + @param root Structure tree containing results. Node of type ::FREESASA_NODE_ROOT. + @param options Bitfield specifying output format, see + ::freesasa_output_options. + @return ::FREESASA_SUCCESS upon success. ::FREESASA_FAIL if there + was an error (see messages). + + @ingroup node +*/ +int +freesasa_tree_export(FILE *output, + freesasa_node *root, + int options); + +/** + Free tree. + + Will not free anything if the node is not a root node. + + @param root Node of type ::FREESASA_NODE_ROOT + @return ::FREESASA_SUCCESS. ::FREESASA_FAIL if the node has a + parent. + + @ingroup node + */ +int +freesasa_node_free(freesasa_node *root); + +/** + The ::freesasa_nodearea of all atoms belonging to a node. + + @param node The node. + @return The area. `NULL` if no area has been attached to this node. + + @ingroup node + */ +const freesasa_nodearea * +freesasa_node_area(const freesasa_node *node); + +/** + The children of a node. + + Use freesasa_node_next() to access next sibling. + + @param node The node. + @return Pointer to the first child of a node. `NULL` if the node has no + children. + + @ingroup node + */ +freesasa_node * +freesasa_node_children(freesasa_node *node); + +/** + Next sibling of a node. + + @param node The node. + @return The next node, `NULL` if this is the last node. + + @ingroup node + */ +freesasa_node * +freesasa_node_next(freesasa_node *node); + +/** + The parent of a node. + + @param node The node. + @return The parent node. `NULL` if the node has no parent. + + @ingroup node + */ +freesasa_node * +freesasa_node_parent(freesasa_node *node); + +/** + The type of a node. + + @param node The node. + @return The type. + + @ingroup node + */ +freesasa_nodetype +freesasa_node_type(const freesasa_node *node); + +/** + The name of a node. + + The node types will have the following names: + - Atom: atom name, i.e. `" CA "`, `" OXT"`, etc. + - Residue: residue name, i.e. `"ALA"`, `"ARG"`, etc. + - Chain: chain label, i.e. `"A"`, `"B"`, etc. + - Structure: string of all chain labels in the molecule, i.e. `"A"`, `"ABC"`, etc + - Result: name of input (most often input filename or `"stdin"`) + - Root: `NULL` + + @param node The node. + @return The name. `NULL` if the node has no name. + + @ingroup node + */ +const char * +freesasa_node_name(const freesasa_node *node); + +/** + The name of the classifier used to generate the node. + + @param node A node of type ::FREESASA_NODE_RESULT. + @return The name of the classifier + + @ingroup node + */ +const char* +freesasa_node_classified_by(const freesasa_node *node); + +/** + Is atom polar. + + @param node A node of type ::FREESASA_NODE_ATOM. + @return 1 if polar, 0 else. + + @ingroup node + */ +int +freesasa_node_atom_is_polar(const freesasa_node *node); + +/** + Does atom belong to the main chain/backbone. + + @param node A node of type ::FREESASA_NODE_ATOM. + @return 1 if mainchain, 0 else. + + @ingroup node + */ +int +freesasa_node_atom_is_mainchain(const freesasa_node *node); + +/** + Atom radius. + + @param node A node of type ::FREESASA_NODE_ATOM. + @return The radius. + + @ingroup node + */ +double +freesasa_node_atom_radius(const freesasa_node *node); + +/** + Line in PDB atom was generated from. + + @param node A node of type ::FREESASA_NODE_ATOM. + @return The line. `NULL` if atom wasn't taken from PDB file. + + @ingroup node + */ +const char* +freesasa_node_atom_pdb_line(const freesasa_node *node); + +/** + Residue number. + + @param node A node of type ::FREESASA_NODE_RESIDUE. + @return String with residue number. + + @ingroup node + */ +const char * +freesasa_node_residue_number(const freesasa_node *node); + +/** + Number of atoms in a residue. + + @param node A node of type ::FREESASA_NODE_RESIDUE. + @return Number of atoms. + + @ingroup node + */ +int +freesasa_node_residue_n_atoms(const freesasa_node *node); + +/** + The reference area for a node from the classifier used to + generate the tree. + + @param node A node of type ::FREESASA_NODE_RESIDUE. + @return The reference area. `NULL` if area not available. + + @ingroup node + */ +const freesasa_nodearea * +freesasa_node_residue_reference(const freesasa_node *node); + +/** + The number of residues in a chain. + + @param node A node of type ::FREESASA_NODE_CHAIN. + @return Number of residues. + + @ingroup node + */ +int +freesasa_node_chain_n_residues(const freesasa_node *node); + +/** + The number of chains in a structure. + + @param node A node of type ::FREESASA_NODE_STRUCTURE. + @return Number of chains. + + @ingroup node + */ +int +freesasa_node_structure_n_chains(const freesasa_node *node); + +/** + The number of atoms in a structure. + + @param node A node of type ::FREESASA_NODE_STRUCTURE. + @return Number of atoms. + + @ingroup node + */ +int +freesasa_node_structure_n_atoms(const freesasa_node *node); + +/** + All chain labels in a structure. + + @param node A node of type ::FREESASA_NODE_STRUCTURE. + @return Chain labels as null-terminated string. + + @ingroup node + */ +const char * +freesasa_node_structure_chain_labels(const freesasa_node *node); + +/** + Model number of a structure (from input PDB) + + @param node A node of type ::FREESASA_NODE_STRUCTURE. + @return Model number. + + @ingroup node + */ +int +freesasa_node_structure_model(const freesasa_node *node); + +/** + Raw results for a structure + + @param node A node of type ::FREESASA_NODE_STRUCTURE. + @return The results. + + @ingroup node + */ +const freesasa_result * +freesasa_node_structure_result(const freesasa_node *node); + +/** + Selection results for a structure + + Generated using freesasa_node_structure_add_selection(). + + @param node A node of type ::FREESASA_NODE_STRUCTURE. + @return A null-terminated array of pointers to selections. `NULL` if + no selections were associated with structure. + + @ingroup node + */ +const freesasa_selection ** +freesasa_node_structure_selections(const freesasa_node *node); + +/** + Add a selection result to a structure node + + The selection is cloned, so the user can call + freesasa_selection_free() on the provided selection at the time of + their chosing. + + @param node A node of type ::FREESASA_NODE_STRUCTURE. + @param selection A selection. + @return ::FREESASA_SUCCESS. ::FREESASA_FAIL if cloning fails + (i.e. memory allocation failure). + + @ingroup node + */ +int +freesasa_node_structure_add_selection(freesasa_node *node, + const freesasa_selection *selection); +/** + Parameter values used to calculate result. + + @param node A node of type ::FREESASA_NODE_RESULT + @return The parameters. + + @ingroup node + */ +const freesasa_parameters * +freesasa_node_result_parameters(const freesasa_node *node); + +// Deprecated functions below, from 1.x API + +/** + Get area of a selection. + + @deprecated Use freesasa_selection_new() instead. + + @param command The selection + @param name The name of the selection is stored here, it should be + able to store a string of length ::FREESASA_MAX_SELECTION_NAME. + @param area The area of the selection is stored here + @param structure The structure to select from + @param result The results to integrate + @return ::FREESASA_SUCCESS upon successful selection. + ::FREESASA_WARN if some illegal selections that could be + ignored were encountered (see printed + warnings). ::FREESASA_FAIL if syntax error or memory failure. + + @ingroup deprecated + */ +int +freesasa_select_area(const char *command, + char *name, + double *area, + const freesasa_structure *structure, + const freesasa_result *result); + +#ifdef __cplusplus +} +#endif + +#endif /* FREESASA_H */ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/freesasa.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/freesasa.o new file mode 100644 index 0000000000000000000000000000000000000000..8cd4fd568610368f52f06ff1e55234db96322aff Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/freesasa.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/freesasa_internal.h b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/freesasa_internal.h new file mode 100644 index 0000000000000000000000000000000000000000..88806ee47fb9f83e0bcaf5052dfb57557681b0e3 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/freesasa_internal.h @@ -0,0 +1,401 @@ +#ifndef FREESASA_INTERNAL_H +#define FREESASA_INTERNAL_H + +#include +#include "freesasa.h" +#include "coord.h" + +//! The name of the library, to be used in error messages +extern const char *freesasa_name; + +//! The name of the package, to be used in regular output (includes version) +extern const char *freesasa_string; + +//! A ::freesasa_nodearea with `name == NULL` and all values 0 +extern const freesasa_nodearea freesasa_nodearea_null; + +//! Shortcut for memory error generation +#define mem_fail() freesasa_mem_fail(__FILE__,__LINE__) + +//! Shortcut for error message with position information, should be used by default +#define fail_msg(...) freesasa_fail_wloc(__FILE__,__LINE__, __VA_ARGS__) + +/** + Calculate SASA using S&R algorithm. + + @param sasa The results are written to this array, the user has to + make sure it is large enough. + @param c Coordinates of the object to calculate SASA for. + @param radii Array of radii for each sphere. + @param param Parameters specifying resolution, probe radius and + number of threads. If NULL :.freesasa_default_parameters is used. + @return ::FREESASA_SUCCESS on success, ::FREESASA_WARN if multiple + threads are requested when compiled in single-threaded mode (with + error message). ::FREESASA_FAIL if memory allocation failure. + */ +int +freesasa_shrake_rupley(double *sasa, + const coord_t *c, + const double *radii, + const freesasa_parameters *param); + +/** + Calculate SASA using L&R algorithm. + + Solvent accessible surface area for each atom is written to the + array 'sasa'. The user is responsible for making sure this has the + right size. The argument grid sets the distance between grid + points in Å. Returns FREESASA_SUCCESS on success, FREESASA_WARN if + multiple threads are requested when compiled in single-threaded + mode (with error message). + + @param sasa The results are written to this array, the user has to + make sure it is large enough. + @param c Coordinates of the object to calculate SASA for. + @param radii Array of radii for each sphere. + @param param Parameters specifying resolution, probe radius and + number of threads. If NULL :.freesasa_default_parameters is used. + @return ::FREESASA_SUCCESS on success, ::FREESASA_WARN if + multiple threads are requested when compiled in single-threaded + mode (with error message). ::FREESASA_FAIL if memory allocation + failure. + */ +int freesasa_lee_richards(double* sasa, + const coord_t *c, + const double *radii, + const freesasa_parameters *param); + +/** + Calculate SASA based on a coordinate object, radii and parameters + + Wrapper for freesasa_lee_richards() and freesasa_shrake_rupley() + that creates a result object. + + Return value is dynamically allocated, should be freed with + freesasa_result_free(). + + @param c Coordinates + @param radii Atomi radii + @param parameters Parameters + @return Result of calculation, NULL if something went wrong. + */ +freesasa_result* +freesasa_calc(const coord_t *c, + const double *radii, + const freesasa_parameters *parameters); + +int +freesasa_write_log(FILE *log, + freesasa_node *root); + +/** + Print RSA-file + + @param output Output-file. + @param root A tree with stored results. + @param options Bitfield with option ::FREESASA_OUTPUT_SKIP_REL to specify + if REL column should be populated or not. If the classifier has no + reference values, it will be left empty either way. + @return ::FREESASA_SUCCESS on success, ::FREESASA_FAIL if problems + writing to file. + */ +int +freesasa_write_rsa(FILE *output, + freesasa_node *root, + int options); + +/** + Export to JSON + + Not thread-safe. + + @param output Output-file. + @param root A tree with stored results. + @param parameters Parameters used in the calculation (NULL means + defaults are assumed). + @param options Bitfield with options ::FREESASA_OUTPUT_STRUCTURE, + ::FREESASA_OUTPUT_CHAIN and ::FREESASA_OUTPUT_RESIDUE, that specify + depth of the tree to output. If `options == 0` all levels are + written. The options ::FREESASA_OUTPUT_SKIP_REL specifies + if REL column should be populated or not. If the classifier has no + reference values, it will be left empty either way. + @return ::FREESASA_SUCCESS on success, ::FREESASA_FAIL if problems + writing to file. + */ +int +freesasa_write_json(FILE *ouput, + freesasa_node *root, + int options); +/** + Export to XML + + @param output Output-file. + @param root A tree with stored results. + @param parameters Parameters used in the calculation (NULL means + defaults are assumed). + @param options Bitfield with options ::FREESASA_OUTPUT_STRUCTURE, + ::FREESASA_OUTPUT_CHAIN and ::FREESASA_OUTPUT_RESIDUE, that specify + depth of the tree to output. If `options == 0` all levels + written. The options ::FREESASA_OUTPUT_SKIP_REL specifies + if REL column should be populated or not. If the classifier has no + reference values, it will be left empty either way. + @return ::FREESASA_SUCCESS on success, ::FREESASA_FAIL if problems + writing to file. + */ +int +freesasa_write_xml(FILE *ouput, + freesasa_node *root, + int options); + +/** + Write SASA values and atomic radii to new PDB-file. + + Takes PDB information from the provided structure and writes a new + PDB-file to output, where the B-factors have been replaced with + the atom's SASA values in the results, and the occupancy + factors with the radii. + + Will only work if the structure was initialized from a PDB-file, i.e. + using freesasa_structure_from_pdb() or freesasa_structure_array(). + + @param output Output-file + @param structure A ::freesasa_node of type ::FREESASA_NODE_STRUCTURE + @return ::FREESASA_SUCCESS if file written successfully. + ::FREESASA_FAIL if there is no previous PDB input to base output + on or if there were problems writing to the file. +*/ +int +freesasa_write_pdb(FILE *output, + freesasa_node *structure); + +/** + Write per-residue-type output + */ +int +freesasa_write_res(FILE *log, + freesasa_node *root); + +/** + Write SASA per residue in sequence output + */ +int +freesasa_write_seq(FILE *log, + freesasa_node *root); + +/** + Write standard log message. + */ +int +freesasa_write_log(FILE *log, + freesasa_node *root); + +/** + Clone results object +*/ +freesasa_result * +freesasa_result_clone(const freesasa_result *result); + +/** + Clone selection object +*/ +freesasa_selection * +freesasa_selection_clone(const freesasa_selection *selection); + +/** + Get coordinates. + + @param structure A structure. + @return The coordinates of the structure as a ::coord_t struct. + */ +const coord_t * +freesasa_structure_xyz(const freesasa_structure *structure); + +/** + The class of an atom, in the classifier used to initialize the structure. + + @param structure A structure. + @param i Atom index. + @return The class. + */ +freesasa_atom_class +freesasa_structure_atom_class(const freesasa_structure *structure, + int i); + +/** + The PDB line used to generate the atom. + + @param structure A structure. + @param i Atom index. + @return The line, NULL if structure wasn't generated from a PDB file. + */ +const char * +freesasa_structure_atom_pdb_line(const freesasa_structure *structure, + int i); + +const freesasa_nodearea * +freesasa_structure_residue_reference(const freesasa_structure *structure, + int r_i); +/** + Get the index of a chain. + + @param structure A structure. + @param chain The chain label. + @return The index of `chain` in the structure. ::FREESASA_FAIL + if `chain` not found. + */ +int +freesasa_structure_chain_index(const freesasa_structure *structure, + char chain); + +/** + Extract area to provided ::freesasa_nodearea object + + Main-chain / side-chain atoms are defined by + ::freesasa_backbone_classifier. + + @param area Area will be stored here + @param structure Structure to use for classification + @param result The areas to use + @param atom_index Index of atom in question + @return ::FREESASA_SUCCESS. ::FREESASA_FAIL if memory + allocation for name fails. + */ +int +freesasa_atom_nodearea(freesasa_nodearea *area, + const freesasa_structure *structure, + const freesasa_result *result, + int atom_index); + +/** + Adds all members of term to corresponding members of sum + + @param sum Object to add to + @param term Object to add + */ +void +freesasa_add_nodearea(freesasa_nodearea *sum, + const freesasa_nodearea *term); + +/** + Compute nodearea for a range of atoms + */ +void +freesasa_range_nodearea(freesasa_nodearea *area, + const freesasa_structure *structure, + const freesasa_result *result, + int first_atom, + int last_atom); + +/** + Calculate relative SASA values for a residue + + If the array `ref_values` does not have an entry that has the same + `name` as `abs`, `rel->name` will be `NULL`. + + @param rel Store results here, will have same name as `abs` + @param abs Absolute SASA for residue + @param reference Reference SASA for the residue + */ +void +freesasa_residue_rel_nodearea(freesasa_nodearea *rel, + const freesasa_nodearea *abs, + const freesasa_nodearea *reference); + +/** + Is an atom a backbone atom + + @param atom_name Name of atom + @return 1 if the atom_name equals CA, N, O or C after whitespace + is trimmed, 0 else. (i.e. does not check if it is an actual atom) + */ +int +freesasa_atom_is_backbone(const char *atom_name); + +/** + Holds range in a file, to be initalized with ftell() and used + with fseek(). + */ +struct file_range { + long begin; //!< Position of beginning of range + long end; //!< Position of end of range +}; + +/** + For convenience, get a file range that covers a whole file. + + @param file The file to study + @return the ::file_range. + */ +struct file_range +freesasa_whole_file(FILE* file); + +/** + Algorithm name + + @param algorithm The algorithm + @return Name + */ +const char* +freesasa_alg_name(freesasa_algorithm algorithm); + +/** + Print failure message using format string and arguments. + + Prefer using the macro fail_msg(). + + @param format Format string + @return ::FREESASA_FAIL +*/ +int +freesasa_fail(const char *format,...); + +/** + Print warning message using format string and arguments. + + @param format Format string + @return ::FREESASA_WARN + */ +int +freesasa_warn(const char *format,...); + +/** + Print warning message using function, file and line-number. + + Usually used via the macro mem_fail(). + + @param func Name of the function that failed + @param file The file where the function is. + @param line Line number for the error. + @return ::FREESASA_FAIL + */ +int +freesasa_mem_fail(const char* file, + int line); + +/** + Returns string explaining return values of pthread_create() and + pthread_join(). + + @param error_code The error code + @return A string describing the error code. + */ +const char* +freesasa_thread_error(int error_code); + +/** + Prints fail message with function name, file name, and line number. + + Mainly intended to be used by the macros fail_msg() and mem_fail(). + + @param file The file name + @param line The line number + @param msg The error message + @return ::FREESASA_FAIL + */ +int +freesasa_fail_wloc(const char* file, + int line, + const char *format, + ...); + +#endif /* FREESASA_INTERNAL_H */ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/json.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/json.c new file mode 100644 index 0000000000000000000000000000000000000000..99cf27d1184241c3f12198f02539ef6915748653 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/json.c @@ -0,0 +1,260 @@ +#if HAVE_CONFIG_H + #include +#endif +#include +#include +#include +#include +#include "freesasa.h" +#include "freesasa_internal.h" +#include "classifier.h" + +/** The functions in JSON-C does not seem to have any documented error + return values. Therefore these errors are not caught. */ + +json_object * +freesasa_json_atom(freesasa_node *node, + int options) +{ + assert(node); + json_object *atom = json_object_new_object(); + const freesasa_nodearea *area = freesasa_node_area(node); + const char *name = freesasa_node_name(node); + int n_len = strlen(name); + char trim_name[n_len+1]; + + sscanf(name, "%s", trim_name); + + json_object_object_add(atom, "name", json_object_new_string(trim_name)); + json_object_object_add(atom, "area", json_object_new_double(area->total)); + json_object_object_add(atom, "is-polar", + json_object_new_boolean(freesasa_node_atom_is_polar(node))); + json_object_object_add(atom, "is-main-chain", + json_object_new_boolean(freesasa_atom_is_backbone(name))); + json_object_object_add(atom, "radius", + json_object_new_double(freesasa_node_atom_radius(node))); + + return atom; +} + +static json_object * +freesasa_json_nodearea(const freesasa_nodearea *area) +{ + json_object *obj = json_object_new_object(); + + json_object_object_add(obj, "total", + json_object_new_double(area->total)); + json_object_object_add(obj, "polar", + json_object_new_double(area->polar)); + json_object_object_add(obj, "apolar", + json_object_new_double(area->apolar)); + json_object_object_add(obj, "main-chain", + json_object_new_double(area->main_chain)); + json_object_object_add(obj, "side-chain", + json_object_new_double(area->side_chain)); + + return obj; +} + +json_object * +freesasa_json_residue(freesasa_node *node, + int options) +{ + assert(node); + assert(freesasa_node_type(node) == FREESASA_NODE_RESIDUE); + + json_object *obj = json_object_new_object(); + const char *name = freesasa_node_name(node), *number; + const freesasa_nodearea *abs = freesasa_node_area(node), + *reference = freesasa_node_residue_reference(node); + freesasa_nodearea rel; + + number = freesasa_node_residue_number(node); + + int n_len = strlen(number); + char trim_number[n_len+1]; + sscanf(number, "%s", trim_number); + + json_object_object_add(obj, "name", json_object_new_string(name)); + json_object_object_add(obj, "number", json_object_new_string(trim_number)); + json_object_object_add(obj, "area", freesasa_json_nodearea(abs)); + + if ((reference != NULL) && !(options & FREESASA_OUTPUT_SKIP_REL)) { + freesasa_residue_rel_nodearea(&rel, abs, reference); + json_object_object_add(obj, "relative-area", freesasa_json_nodearea(&rel)); + } + + json_object_object_add(obj, "n-atoms", + json_object_new_int(freesasa_node_residue_n_atoms(node))); + return obj; +} + +json_object * +freesasa_json_chain(freesasa_node *node, + int options) +{ + json_object *obj = json_object_new_object(); + const char *name = freesasa_node_name(node); + + json_object_object_add(obj, "label", json_object_new_string(name)); + json_object_object_add(obj, "n-residues", json_object_new_int(freesasa_node_chain_n_residues(node))); + + json_object_object_add(obj, "area", + freesasa_json_nodearea(freesasa_node_area(node))); + + return obj; +} + +json_object * +freesasa_json_selection(const freesasa_selection **selections) +{ + assert(selections); + json_object *obj = json_object_new_array(); + while (*selections) { + json_object *json_selection = json_object_new_object(); + json_object_object_add(json_selection, "name", json_object_new_string(freesasa_selection_name(*selections))); + json_object_object_add(json_selection, "area", json_object_new_double(freesasa_selection_area(*selections))); + json_object_array_add(obj, json_selection); + ++selections; + }; + return obj; +} + +json_object * +freesasa_json_structure(freesasa_node *node, + int options) +{ + json_object *obj = json_object_new_object(); + const freesasa_selection **selections = freesasa_node_structure_selections(node); + + json_object_object_add(obj, "chains", json_object_new_string(freesasa_node_structure_chain_labels(node))); + json_object_object_add(obj, "model", json_object_new_int(freesasa_node_structure_model(node))); + json_object_object_add(obj, "area", + freesasa_json_nodearea(freesasa_node_area(node))); + if (selections != NULL) { + json_object_object_add(obj, "selections", + freesasa_json_selection(selections)); + } + return obj; +} + +json_object * +freesasa_node2json(freesasa_node *node, + int exclude_type, + int options) +{ + json_object *obj, *array = NULL; + int lowest = 0; + int type = freesasa_node_type(node); + freesasa_node *child = freesasa_node_children(node); + if (child) { + if (freesasa_node_type(child) == exclude_type) lowest = 1; + if (!lowest) array = json_object_new_array(); + } + + switch (type) { + case FREESASA_NODE_RESULT: + obj = array; + break; + case FREESASA_NODE_STRUCTURE: + obj = freesasa_json_structure(node, options); + if (!lowest) json_object_object_add(obj, "chains", array); + break; + case FREESASA_NODE_CHAIN: + obj = freesasa_json_chain(node, options); + if (!lowest) json_object_object_add(obj, "residues", array); + break; + case FREESASA_NODE_RESIDUE: + obj = freesasa_json_residue(node, options); + if (!lowest) json_object_object_add(obj, "atoms", array); + break; + case FREESASA_NODE_ATOM: + obj = freesasa_json_atom(node, options); + break; + case FREESASA_NODE_ROOT: + default: + assert(0 && "Tree illegal"); + } + + if (!lowest) { + while (child) { + json_object_array_add(array, freesasa_node2json(child, exclude_type, options)); + child = freesasa_node_next(child); + } + } + return obj; +} + +static json_object * +parameters2json(const freesasa_parameters *p) +{ + json_object *obj = json_object_new_object(), *res; + + json_object_object_add(obj, "algorithm", json_object_new_string(freesasa_alg_name(p->alg))); + json_object_object_add(obj, "probe-radius", json_object_new_double(p->probe_radius)); + + switch(p->alg) { + case FREESASA_SHRAKE_RUPLEY: + res = json_object_new_int(p->shrake_rupley_n_points); + break; + case FREESASA_LEE_RICHARDS: + res = json_object_new_int(p->lee_richards_n_slices); + break; + default: + assert(0); + break; + } + json_object_object_add(obj, "resolution", res); + + return obj; +} + +static json_object * +json_result(freesasa_node *result, + int options) +{ + json_object *obj = json_object_new_object(); + freesasa_nodetype exclude_type = FREESASA_NODE_NONE; + const freesasa_parameters *parameters = freesasa_node_result_parameters(result); + if (options & FREESASA_OUTPUT_STRUCTURE) exclude_type = FREESASA_NODE_CHAIN; + if (options & FREESASA_OUTPUT_CHAIN) exclude_type = FREESASA_NODE_RESIDUE; + if (options & FREESASA_OUTPUT_RESIDUE) exclude_type = FREESASA_NODE_ATOM; + + json_object_object_add(obj, "input", json_object_new_string(freesasa_node_name(result))); + json_object_object_add(obj, "classifier", json_object_new_string(freesasa_node_classified_by(result))); + json_object_object_add(obj, "parameters", parameters2json(parameters)); + json_object_object_add(obj, "structure", freesasa_node2json(result, exclude_type, options)); + + return obj; +} + +int +freesasa_write_json(FILE *output, + freesasa_node *root, + int options) + +{ + assert(freesasa_node_type(root) == FREESASA_NODE_ROOT); + + json_object *results = json_object_new_array(), + *json_root = json_object_new_object(); + freesasa_node *child = freesasa_node_children(root); + + json_object_object_add(json_root, "source", json_object_new_string(freesasa_string)); + json_object_object_add(json_root, "length-unit", json_object_new_string("Ångström")); + json_object_object_add(json_root, "results", results); + while (child) { + json_object_array_add(results, json_result(child, options)); + child = freesasa_node_next(child); + } + + fputs(json_object_to_json_string_ext(json_root, JSON_C_TO_STRING_PRETTY), output); + json_object_put(json_root); + + fflush(output); + if (ferror(output)) { + return fail_msg(strerror(errno)); + } + return FREESASA_SUCCESS; +} + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/lexer.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/lexer.c new file mode 100644 index 0000000000000000000000000000000000000000..eae18264ea6a6e18918a32c65912cfe7d8a8f845 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/lexer.c @@ -0,0 +1,2152 @@ +#line 2 "lexer.c" + +#line 4 "lexer.c" + +#define YY_INT_ALIGNED short int + +/* A lexical scanner generated by flex */ + +#define FLEX_SCANNER +#define YY_FLEX_MAJOR_VERSION 2 +#define YY_FLEX_MINOR_VERSION 6 +#define YY_FLEX_SUBMINOR_VERSION 0 +#if YY_FLEX_SUBMINOR_VERSION > 0 +#define FLEX_BETA +#endif + +/* First, we deal with platform-specific or compiler-specific issues. */ + +/* begin standard C headers. */ +#include +#include +#include +#include + +/* end standard C headers. */ + +/* flex integer type definitions */ + +#ifndef FLEXINT_H +#define FLEXINT_H + +/* C99 systems have . Non-C99 systems may or may not. */ + +#if defined (__STDC_VERSION__) && __STDC_VERSION__ >= 199901L + +/* C99 says to define __STDC_LIMIT_MACROS before including stdint.h, + * if you want the limit (max/min) macros for int types. + */ +#ifndef __STDC_LIMIT_MACROS +#define __STDC_LIMIT_MACROS 1 +#endif + +#include +typedef int8_t flex_int8_t; +typedef uint8_t flex_uint8_t; +typedef int16_t flex_int16_t; +typedef uint16_t flex_uint16_t; +typedef int32_t flex_int32_t; +typedef uint32_t flex_uint32_t; +#else +typedef signed char flex_int8_t; +typedef short int flex_int16_t; +typedef int flex_int32_t; +typedef unsigned char flex_uint8_t; +typedef unsigned short int flex_uint16_t; +typedef unsigned int flex_uint32_t; + +/* Limits of integral types. */ +#ifndef INT8_MIN +#define INT8_MIN (-128) +#endif +#ifndef INT16_MIN +#define INT16_MIN (-32767-1) +#endif +#ifndef INT32_MIN +#define INT32_MIN (-2147483647-1) +#endif +#ifndef INT8_MAX +#define INT8_MAX (127) +#endif +#ifndef INT16_MAX +#define INT16_MAX (32767) +#endif +#ifndef INT32_MAX +#define INT32_MAX (2147483647) +#endif +#ifndef UINT8_MAX +#define UINT8_MAX (255U) +#endif +#ifndef UINT16_MAX +#define UINT16_MAX (65535U) +#endif +#ifndef UINT32_MAX +#define UINT32_MAX (4294967295U) +#endif + +#endif /* ! C99 */ + +#endif /* ! FLEXINT_H */ + +#ifdef __cplusplus + +/* The "const" storage-class-modifier is valid. */ +#define YY_USE_CONST + +#else /* ! __cplusplus */ + +/* C99 requires __STDC__ to be defined as 1. */ +#if defined (__STDC__) + +#define YY_USE_CONST + +#endif /* defined (__STDC__) */ +#endif /* ! __cplusplus */ + +#ifdef YY_USE_CONST +#define yyconst const +#else +#define yyconst +#endif + +/* Returned upon end-of-file. */ +#define YY_NULL 0 + +/* Promotes a possibly negative, possibly signed char to an unsigned + * integer for use as an array index. If the signed char is negative, + * we want to instead treat it as an 8-bit unsigned char, hence the + * double cast. + */ +#define YY_SC_TO_UI(c) ((unsigned int) (unsigned char) c) + +/* An opaque pointer. */ +#ifndef YY_TYPEDEF_YY_SCANNER_T +#define YY_TYPEDEF_YY_SCANNER_T +typedef void* yyscan_t; +#endif + +/* For convenience, these vars (plus the bison vars far below) + are macros in the reentrant scanner. */ +#define yyin yyg->yyin_r +#define yyout yyg->yyout_r +#define yyextra yyg->yyextra_r +#define yyleng yyg->yyleng_r +#define yytext yyg->yytext_r +#define yylineno (YY_CURRENT_BUFFER_LVALUE->yy_bs_lineno) +#define yycolumn (YY_CURRENT_BUFFER_LVALUE->yy_bs_column) +#define yy_flex_debug yyg->yy_flex_debug_r + +/* Enter a start condition. This macro really ought to take a parameter, + * but we do it the disgusting crufty way forced on us by the ()-less + * definition of BEGIN. + */ +#define BEGIN yyg->yy_start = 1 + 2 * + +/* Translate the current start state into a value that can be later handed + * to BEGIN to return to the state. The YYSTATE alias is for lex + * compatibility. + */ +#define YY_START ((yyg->yy_start - 1) / 2) +#define YYSTATE YY_START + +/* Action number for EOF rule of a given start state. */ +#define YY_STATE_EOF(state) (YY_END_OF_BUFFER + state + 1) + +/* Special action meaning "start processing a new file". */ +#define YY_NEW_FILE freesasa_yyrestart(yyin ,yyscanner ) + +#define YY_END_OF_BUFFER_CHAR 0 + +/* Size of default input buffer. */ +#ifndef YY_BUF_SIZE +#ifdef __ia64__ +/* On IA-64, the buffer size is 16k, not 8k. + * Moreover, YY_BUF_SIZE is 2*YY_READ_BUF_SIZE in the general case. + * Ditto for the __ia64__ case accordingly. + */ +#define YY_BUF_SIZE 32768 +#else +#define YY_BUF_SIZE 16384 +#endif /* __ia64__ */ +#endif + +/* The state buf must be large enough to hold one state per character in the main buffer. + */ +#define YY_STATE_BUF_SIZE ((YY_BUF_SIZE + 2) * sizeof(yy_state_type)) + +#ifndef YY_TYPEDEF_YY_BUFFER_STATE +#define YY_TYPEDEF_YY_BUFFER_STATE +typedef struct yy_buffer_state *YY_BUFFER_STATE; +#endif + +#ifndef YY_TYPEDEF_YY_SIZE_T +#define YY_TYPEDEF_YY_SIZE_T +typedef size_t yy_size_t; +#endif + +#define EOB_ACT_CONTINUE_SCAN 0 +#define EOB_ACT_END_OF_FILE 1 +#define EOB_ACT_LAST_MATCH 2 + + #define YY_LESS_LINENO(n) + #define YY_LINENO_REWIND_TO(ptr) + +/* Return all but the first "n" matched characters back to the input stream. */ +#define yyless(n) \ + do \ + { \ + /* Undo effects of setting up yytext. */ \ + int yyless_macro_arg = (n); \ + YY_LESS_LINENO(yyless_macro_arg);\ + *yy_cp = yyg->yy_hold_char; \ + YY_RESTORE_YY_MORE_OFFSET \ + yyg->yy_c_buf_p = yy_cp = yy_bp + yyless_macro_arg - YY_MORE_ADJ; \ + YY_DO_BEFORE_ACTION; /* set up yytext again */ \ + } \ + while ( 0 ) + +#define unput(c) yyunput( c, yyg->yytext_ptr , yyscanner ) + +#ifndef YY_STRUCT_YY_BUFFER_STATE +#define YY_STRUCT_YY_BUFFER_STATE +struct yy_buffer_state + { + FILE *yy_input_file; + + char *yy_ch_buf; /* input buffer */ + char *yy_buf_pos; /* current position in input buffer */ + + /* Size of input buffer in bytes, not including room for EOB + * characters. + */ + yy_size_t yy_buf_size; + + /* Number of characters read into yy_ch_buf, not including EOB + * characters. + */ + yy_size_t yy_n_chars; + + /* Whether we "own" the buffer - i.e., we know we created it, + * and can realloc() it to grow it, and should free() it to + * delete it. + */ + int yy_is_our_buffer; + + /* Whether this is an "interactive" input source; if so, and + * if we're using stdio for input, then we want to use getc() + * instead of fread(), to make sure we stop fetching input after + * each newline. + */ + int yy_is_interactive; + + /* Whether we're considered to be at the beginning of a line. + * If so, '^' rules will be active on the next match, otherwise + * not. + */ + int yy_at_bol; + + int yy_bs_lineno; /**< The line count. */ + int yy_bs_column; /**< The column count. */ + + /* Whether to try to fill the input buffer when we reach the + * end of it. + */ + int yy_fill_buffer; + + int yy_buffer_status; + +#define YY_BUFFER_NEW 0 +#define YY_BUFFER_NORMAL 1 + /* When an EOF's been seen but there's still some text to process + * then we mark the buffer as YY_EOF_PENDING, to indicate that we + * shouldn't try reading from the input source any more. We might + * still have a bunch of tokens to match, though, because of + * possible backing-up. + * + * When we actually see the EOF, we change the status to "new" + * (via freesasa_yyrestart()), so that the user can continue scanning by + * just pointing yyin at a new input file. + */ +#define YY_BUFFER_EOF_PENDING 2 + + }; +#endif /* !YY_STRUCT_YY_BUFFER_STATE */ + +/* We provide macros for accessing buffer states in case in the + * future we want to put the buffer states in a more general + * "scanner state". + * + * Returns the top of the stack, or NULL. + */ +#define YY_CURRENT_BUFFER ( yyg->yy_buffer_stack \ + ? yyg->yy_buffer_stack[yyg->yy_buffer_stack_top] \ + : NULL) + +/* Same as previous macro, but useful when we know that the buffer stack is not + * NULL or when we need an lvalue. For internal use only. + */ +#define YY_CURRENT_BUFFER_LVALUE yyg->yy_buffer_stack[yyg->yy_buffer_stack_top] + +void freesasa_yyrestart (FILE *input_file ,yyscan_t yyscanner ); +void freesasa_yy_switch_to_buffer (YY_BUFFER_STATE new_buffer ,yyscan_t yyscanner ); +YY_BUFFER_STATE freesasa_yy_create_buffer (FILE *file,int size ,yyscan_t yyscanner ); +void freesasa_yy_delete_buffer (YY_BUFFER_STATE b ,yyscan_t yyscanner ); +void freesasa_yy_flush_buffer (YY_BUFFER_STATE b ,yyscan_t yyscanner ); +void freesasa_yypush_buffer_state (YY_BUFFER_STATE new_buffer ,yyscan_t yyscanner ); +void freesasa_yypop_buffer_state (yyscan_t yyscanner ); + +static void freesasa_yyensure_buffer_stack (yyscan_t yyscanner ); +static void freesasa_yy_load_buffer_state (yyscan_t yyscanner ); +static void freesasa_yy_init_buffer (YY_BUFFER_STATE b,FILE *file ,yyscan_t yyscanner ); + +#define YY_FLUSH_BUFFER freesasa_yy_flush_buffer(YY_CURRENT_BUFFER ,yyscanner) + +YY_BUFFER_STATE freesasa_yy_scan_buffer (char *base,yy_size_t size ,yyscan_t yyscanner ); +YY_BUFFER_STATE freesasa_yy_scan_string (yyconst char *yy_str ,yyscan_t yyscanner ); +YY_BUFFER_STATE freesasa_yy_scan_bytes (yyconst char *bytes,yy_size_t len ,yyscan_t yyscanner ); + +void *freesasa_yyalloc (yy_size_t ,yyscan_t yyscanner ); +void *freesasa_yyrealloc (void *,yy_size_t ,yyscan_t yyscanner ); +void freesasa_yyfree (void * ,yyscan_t yyscanner ); + +#define yy_new_buffer freesasa_yy_create_buffer + +#define yy_set_interactive(is_interactive) \ + { \ + if ( ! YY_CURRENT_BUFFER ){ \ + freesasa_yyensure_buffer_stack (yyscanner); \ + YY_CURRENT_BUFFER_LVALUE = \ + freesasa_yy_create_buffer(yyin,YY_BUF_SIZE ,yyscanner); \ + } \ + YY_CURRENT_BUFFER_LVALUE->yy_is_interactive = is_interactive; \ + } + +#define yy_set_bol(at_bol) \ + { \ + if ( ! YY_CURRENT_BUFFER ){\ + freesasa_yyensure_buffer_stack (yyscanner); \ + YY_CURRENT_BUFFER_LVALUE = \ + freesasa_yy_create_buffer(yyin,YY_BUF_SIZE ,yyscanner); \ + } \ + YY_CURRENT_BUFFER_LVALUE->yy_at_bol = at_bol; \ + } + +#define YY_AT_BOL() (YY_CURRENT_BUFFER_LVALUE->yy_at_bol) + +#define freesasa_yywrap(yyscanner) (/*CONSTCOND*/1) +#define YY_SKIP_YYWRAP + +typedef unsigned char YY_CHAR; + +typedef int yy_state_type; + +#define yytext_ptr yytext_r + +static yy_state_type yy_get_previous_state (yyscan_t yyscanner ); +static yy_state_type yy_try_NUL_trans (yy_state_type current_state ,yyscan_t yyscanner); +static int yy_get_next_buffer (yyscan_t yyscanner ); +#if defined(__GNUC__) && __GNUC__ >= 3 +__attribute__((__noreturn__)) +#endif +static void yy_fatal_error (yyconst char msg[] ,yyscan_t yyscanner ); + +/* Done after the current pattern has been matched and before the + * corresponding action - sets up yytext. + */ +#define YY_DO_BEFORE_ACTION \ + yyg->yytext_ptr = yy_bp; \ + yyleng = (size_t) (yy_cp - yy_bp); \ + yyg->yy_hold_char = *yy_cp; \ + *yy_cp = '\0'; \ + yyg->yy_c_buf_p = yy_cp; + +#define YY_NUM_RULES 19 +#define YY_END_OF_BUFFER 20 +/* This struct is not used in this scanner, + but its presence is necessary. */ +struct yy_trans_info + { + flex_int32_t yy_verify; + flex_int32_t yy_nxt; + }; +static yyconst flex_int16_t yy_accept[52] = + { 0, + 15, 15, 20, 19, 15, 13, 11, 4, 5, 3, + 1, 2, 16, 17, 17, 17, 17, 17, 17, 17, + 19, 12, 15, 0, 18, 17, 16, 17, 17, 17, + 17, 17, 12, 17, 17, 14, 11, 17, 17, 13, + 17, 17, 17, 9, 7, 6, 17, 10, 17, 8, + 0 + } ; + +static yyconst YY_CHAR yy_ec[256] = + { 0, + 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, + 1, 1, 2, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 2, 3, 1, 1, 1, 1, 4, 5, 6, + 7, 1, 8, 9, 10, 1, 1, 11, 11, 11, + 11, 11, 11, 11, 11, 11, 11, 1, 1, 1, + 1, 1, 1, 1, 12, 13, 14, 15, 16, 17, + 17, 18, 19, 17, 17, 20, 21, 22, 23, 17, + 17, 24, 25, 26, 17, 17, 17, 17, 27, 17, + 1, 28, 1, 1, 17, 1, 29, 30, 31, 32, + + 33, 17, 17, 34, 35, 17, 17, 36, 37, 38, + 39, 17, 17, 40, 41, 42, 17, 17, 17, 17, + 43, 17, 1, 44, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1 + } ; + +static yyconst YY_CHAR yy_meta[45] = + { 0, + 1, 1, 1, 1, 2, 1, 1, 3, 3, 3, + 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, + 3, 3, 3, 3, 3, 3, 3, 1, 3, 3, + 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, + 3, 3, 3, 1 + } ; + +static yyconst flex_uint16_t yy_base[54] = + { 0, + 0, 0, 68, 281, 64, 281, 281, 281, 281, 56, + 281, 51, 40, 47, 53, 62, 92, 68, 74, 101, + 49, 281, 52, 44, 281, 42, 108, 115, 124, 52, + 114, 126, 118, 138, 152, 281, 147, 159, 180, 172, + 208, 187, 183, 203, 210, 214, 185, 211, 239, 232, + 281, 43, 277 + } ; + +static yyconst flex_int16_t yy_def[54] = + { 0, + 51, 1, 51, 51, 51, 51, 51, 51, 51, 52, + 51, 52, 53, 53, 53, 53, 53, 53, 53, 53, + 51, 51, 51, 52, 51, 51, 53, 53, 53, 17, + 17, 17, 17, 17, 17, 51, 17, 17, 17, 17, + 17, 17, 41, 41, 41, 41, 17, 17, 17, 17, + 0, 51, 51 + } ; + +static yyconst flex_uint16_t yy_nxt[326] = + { 0, + 4, 5, 6, 7, 4, 8, 9, 10, 11, 12, + 13, 14, 15, 16, 15, 15, 15, 15, 15, 15, + 15, 17, 18, 19, 20, 15, 15, 21, 14, 15, + 16, 15, 15, 15, 15, 15, 15, 17, 18, 19, + 20, 15, 15, 22, 26, 24, 26, 24, 25, 24, + 27, 26, 25, 23, 24, 25, 24, 26, 36, 25, + 24, 25, 24, 38, 25, 23, 26, 51, 29, 24, + 25, 24, 26, 51, 28, 24, 25, 24, 26, 30, + 38, 24, 25, 24, 29, 51, 51, 51, 51, 34, + 28, 33, 51, 51, 51, 30, 26, 51, 51, 24, + + 25, 24, 51, 31, 51, 26, 34, 33, 24, 25, + 24, 51, 26, 51, 32, 24, 25, 24, 27, 26, + 31, 51, 24, 25, 24, 28, 51, 35, 26, 28, + 32, 24, 25, 24, 39, 51, 28, 28, 37, 51, + 28, 51, 28, 35, 51, 51, 28, 51, 28, 28, + 39, 40, 28, 51, 28, 37, 28, 51, 28, 51, + 28, 51, 41, 28, 28, 51, 28, 40, 51, 28, + 28, 51, 42, 51, 28, 28, 28, 43, 41, 51, + 28, 28, 51, 28, 51, 28, 51, 28, 42, 51, + 28, 28, 51, 43, 28, 44, 28, 28, 28, 47, + + 28, 28, 28, 51, 48, 51, 51, 49, 28, 28, + 28, 51, 44, 28, 51, 28, 47, 28, 28, 28, + 48, 28, 28, 49, 28, 28, 45, 51, 28, 46, + 28, 28, 28, 28, 51, 28, 28, 28, 51, 28, + 28, 51, 45, 28, 28, 46, 28, 28, 28, 28, + 28, 28, 51, 51, 28, 51, 51, 51, 50, 51, + 28, 28, 51, 51, 51, 51, 51, 28, 51, 51, + 28, 51, 51, 51, 50, 51, 51, 28, 28, 28, + 3, 51, 51, 51, 51, 51, 51, 51, 51, 51, + 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, + + 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, + 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, + 51, 51, 51, 51, 51 + } ; + +static yyconst flex_int16_t yy_chk[326] = + { 0, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 13, 52, 26, 13, 13, 13, + 13, 14, 24, 23, 14, 14, 14, 15, 21, 12, + 15, 15, 15, 30, 10, 5, 16, 3, 14, 16, + 16, 16, 18, 0, 30, 18, 18, 18, 19, 16, + 30, 19, 19, 19, 14, 0, 0, 0, 0, 19, + 30, 18, 0, 0, 0, 16, 17, 0, 0, 17, + + 17, 17, 0, 17, 0, 20, 19, 18, 20, 20, + 20, 0, 27, 0, 17, 27, 27, 27, 27, 28, + 17, 0, 28, 28, 28, 31, 0, 20, 29, 33, + 17, 29, 29, 29, 31, 0, 31, 32, 29, 0, + 33, 0, 31, 20, 0, 0, 33, 0, 32, 34, + 31, 32, 31, 0, 32, 29, 33, 0, 37, 0, + 34, 0, 34, 35, 32, 0, 34, 32, 0, 37, + 38, 0, 35, 0, 35, 37, 34, 38, 34, 0, + 35, 38, 0, 40, 0, 37, 0, 38, 35, 0, + 35, 39, 0, 38, 40, 39, 47, 38, 42, 42, + + 40, 43, 39, 0, 43, 0, 0, 47, 39, 42, + 40, 0, 39, 47, 0, 42, 42, 43, 39, 41, + 43, 44, 48, 47, 44, 42, 41, 0, 45, 41, + 41, 45, 46, 48, 0, 46, 41, 44, 0, 48, + 44, 0, 41, 50, 45, 41, 41, 45, 46, 48, + 49, 46, 0, 0, 50, 0, 0, 0, 49, 0, + 50, 49, 0, 0, 0, 0, 0, 49, 0, 0, + 50, 0, 0, 0, 49, 0, 0, 49, 53, 53, + 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, + 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, + + 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, + 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, + 51, 51, 51, 51, 51 + } ; + +/* The intent behind this definition is that it'll catch + * any uses of REJECT which flex missed. + */ +#define REJECT reject_used_but_not_detected +#define yymore() yymore_used_but_not_detected +#define YY_MORE_ADJ 0 +#define YY_RESTORE_YY_MORE_OFFSET +#line 1 "lexer.l" +#line 2 "lexer.l" + +#include "selection.h" +#include "parser.h" +#include "freesasa_internal.h" + +#include + +#define YY_NO_UNISTD_H 1 +#line 541 "lexer.c" + +#define INITIAL 0 + +#ifndef YY_NO_UNISTD_H +/* Special case for "unistd.h", since it is non-ANSI. We include it way + * down here because we want the user's section 1 to have been scanned first. + * The user has a chance to override it with an option. + */ +#include +#endif + +#ifndef YY_EXTRA_TYPE +#define YY_EXTRA_TYPE void * +#endif + +/* Holds the entire state of the reentrant scanner. */ +struct yyguts_t + { + + /* User-defined. Not touched by flex. */ + YY_EXTRA_TYPE yyextra_r; + + /* The rest are the same as the globals declared in the non-reentrant scanner. */ + FILE *yyin_r, *yyout_r; + size_t yy_buffer_stack_top; /**< index of top of stack. */ + size_t yy_buffer_stack_max; /**< capacity of stack. */ + YY_BUFFER_STATE * yy_buffer_stack; /**< Stack as an array. */ + char yy_hold_char; + yy_size_t yy_n_chars; + yy_size_t yyleng_r; + char *yy_c_buf_p; + int yy_init; + int yy_start; + int yy_did_buffer_switch_on_eof; + int yy_start_stack_ptr; + int yy_start_stack_depth; + int *yy_start_stack; + yy_state_type yy_last_accepting_state; + char* yy_last_accepting_cpos; + + int yylineno_r; + int yy_flex_debug_r; + + char *yytext_r; + int yy_more_flag; + int yy_more_len; + + YYSTYPE * yylval_r; + + }; /* end struct yyguts_t */ + +static int yy_init_globals (yyscan_t yyscanner ); + + /* This must go here because YYSTYPE and YYLTYPE are included + * from bison output in section 1.*/ + # define yylval yyg->yylval_r + +int freesasa_yylex_init (yyscan_t* scanner); + +int freesasa_yylex_init_extra (YY_EXTRA_TYPE user_defined,yyscan_t* scanner); + +/* Accessor methods to globals. + These are made visible to non-reentrant scanners for convenience. */ + +int freesasa_yylex_destroy (yyscan_t yyscanner ); + +int freesasa_yyget_debug (yyscan_t yyscanner ); + +void freesasa_yyset_debug (int debug_flag ,yyscan_t yyscanner ); + +YY_EXTRA_TYPE freesasa_yyget_extra (yyscan_t yyscanner ); + +void freesasa_yyset_extra (YY_EXTRA_TYPE user_defined ,yyscan_t yyscanner ); + +FILE *freesasa_yyget_in (yyscan_t yyscanner ); + +void freesasa_yyset_in (FILE * _in_str ,yyscan_t yyscanner ); + +FILE *freesasa_yyget_out (yyscan_t yyscanner ); + +void freesasa_yyset_out (FILE * _out_str ,yyscan_t yyscanner ); + +yy_size_t freesasa_yyget_leng (yyscan_t yyscanner ); + +char *freesasa_yyget_text (yyscan_t yyscanner ); + +int freesasa_yyget_lineno (yyscan_t yyscanner ); + +void freesasa_yyset_lineno (int _line_number ,yyscan_t yyscanner ); + +int freesasa_yyget_column (yyscan_t yyscanner ); + +void freesasa_yyset_column (int _column_no ,yyscan_t yyscanner ); + +YYSTYPE * freesasa_yyget_lval (yyscan_t yyscanner ); + +void freesasa_yyset_lval (YYSTYPE * yylval_param ,yyscan_t yyscanner ); + +/* Macros after this point can all be overridden by user definitions in + * section 1. + */ + +#ifndef YY_SKIP_YYWRAP +#ifdef __cplusplus +extern "C" int freesasa_yywrap (yyscan_t yyscanner ); +#else +extern int freesasa_yywrap (yyscan_t yyscanner ); +#endif +#endif + +#ifndef YY_NO_UNPUT + + static void yyunput (int c,char *buf_ptr ,yyscan_t yyscanner); + +#endif + +#ifndef yytext_ptr +static void yy_flex_strncpy (char *,yyconst char *,int ,yyscan_t yyscanner); +#endif + +#ifdef YY_NEED_STRLEN +static int yy_flex_strlen (yyconst char * ,yyscan_t yyscanner); +#endif + +#ifndef YY_NO_INPUT + +#ifdef __cplusplus +static int yyinput (yyscan_t yyscanner ); +#else +static int input (yyscan_t yyscanner ); +#endif + +#endif + +/* Amount of stuff to slurp up with each read. */ +#ifndef YY_READ_BUF_SIZE +#ifdef __ia64__ +/* On IA-64, the buffer size is 16k, not 8k */ +#define YY_READ_BUF_SIZE 16384 +#else +#define YY_READ_BUF_SIZE 8192 +#endif /* __ia64__ */ +#endif + +/* Copy whatever the last rule matched to the standard output. */ +#ifndef ECHO +/* This used to be an fputs(), but since the string might contain NUL's, + * we now use fwrite(). + */ +#define ECHO do { if (fwrite( yytext, yyleng, 1, yyout )) {} } while (0) +#endif + +/* Gets input and stuffs it into "buf". number of characters read, or YY_NULL, + * is returned in "result". + */ +#ifndef YY_INPUT +#define YY_INPUT(buf,result,max_size) \ + if ( YY_CURRENT_BUFFER_LVALUE->yy_is_interactive ) \ + { \ + int c = '*'; \ + size_t n; \ + for ( n = 0; n < max_size && \ + (c = getc( yyin )) != EOF && c != '\n'; ++n ) \ + buf[n] = (char) c; \ + if ( c == '\n' ) \ + buf[n++] = (char) c; \ + if ( c == EOF && ferror( yyin ) ) \ + YY_FATAL_ERROR( "input in flex scanner failed" ); \ + result = n; \ + } \ + else \ + { \ + errno=0; \ + while ( (result = fread(buf, 1, max_size, yyin))==0 && ferror(yyin)) \ + { \ + if( errno != EINTR) \ + { \ + YY_FATAL_ERROR( "input in flex scanner failed" ); \ + break; \ + } \ + errno=0; \ + clearerr(yyin); \ + } \ + }\ +\ + +#endif + +/* No semi-colon after return; correct usage is to write "yyterminate();" - + * we don't want an extra ';' after the "return" because that will cause + * some compilers to complain about unreachable statements. + */ +#ifndef yyterminate +#define yyterminate() return YY_NULL +#endif + +/* Number of entries by which start-condition stack grows. */ +#ifndef YY_START_STACK_INCR +#define YY_START_STACK_INCR 25 +#endif + +/* Report a fatal error. */ +#ifndef YY_FATAL_ERROR +#define YY_FATAL_ERROR(msg) yy_fatal_error( msg , yyscanner) +#endif + +/* end tables serialization structures and prototypes */ + +/* Default declaration of generated scanner - a define so the user can + * easily add parameters. + */ +#ifndef YY_DECL +#define YY_DECL_IS_OURS 1 + +extern int freesasa_yylex \ + (YYSTYPE * yylval_param ,yyscan_t yyscanner); + +#define YY_DECL int freesasa_yylex \ + (YYSTYPE * yylval_param , yyscan_t yyscanner) +#endif /* !YY_DECL */ + +/* Code executed at the beginning of each rule, after yytext and yyleng + * have been set up. + */ +#ifndef YY_USER_ACTION +#define YY_USER_ACTION +#endif + +/* Code executed at the end of each rule. */ +#ifndef YY_BREAK +#define YY_BREAK /*LINTED*/break; +#endif + +#define YY_RULE_SETUP \ + YY_USER_ACTION + +/** The main scanner function which does all the work. + */ +YY_DECL +{ + yy_state_type yy_current_state; + char *yy_cp, *yy_bp; + int yy_act; + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + yylval = yylval_param; + + if ( !yyg->yy_init ) + { + yyg->yy_init = 1; + +#ifdef YY_USER_INIT + YY_USER_INIT; +#endif + + if ( ! yyg->yy_start ) + yyg->yy_start = 1; /* first start state */ + + if ( ! yyin ) + yyin = stdin; + + if ( ! yyout ) + yyout = stdout; + + if ( ! YY_CURRENT_BUFFER ) { + freesasa_yyensure_buffer_stack (yyscanner); + YY_CURRENT_BUFFER_LVALUE = + freesasa_yy_create_buffer(yyin,YY_BUF_SIZE ,yyscanner); + } + + freesasa_yy_load_buffer_state(yyscanner ); + } + + { +#line 32 "lexer.l" + + +#line 819 "lexer.c" + + while ( /*CONSTCOND*/1 ) /* loops until end-of-file is reached */ + { + yy_cp = yyg->yy_c_buf_p; + + /* Support of yytext. */ + *yy_cp = yyg->yy_hold_char; + + /* yy_bp points to the position in yy_ch_buf of the start of + * the current run. + */ + yy_bp = yy_cp; + + yy_current_state = yyg->yy_start; +yy_match: + do + { + YY_CHAR yy_c = yy_ec[YY_SC_TO_UI(*yy_cp)] ; + if ( yy_accept[yy_current_state] ) + { + yyg->yy_last_accepting_state = yy_current_state; + yyg->yy_last_accepting_cpos = yy_cp; + } + while ( yy_chk[yy_base[yy_current_state] + yy_c] != yy_current_state ) + { + yy_current_state = (int) yy_def[yy_current_state]; + if ( yy_current_state >= 52 ) + yy_c = yy_meta[(unsigned int) yy_c]; + } + yy_current_state = yy_nxt[yy_base[yy_current_state] + (unsigned int) yy_c]; + ++yy_cp; + } + while ( yy_current_state != 51 ); + yy_cp = yyg->yy_last_accepting_cpos; + yy_current_state = yyg->yy_last_accepting_state; + +yy_find_action: + yy_act = yy_accept[yy_current_state]; + + YY_DO_BEFORE_ACTION; + +do_action: /* This label is used only to access EOF actions. */ + + switch ( yy_act ) + { /* beginning of action switch */ + case 0: /* must back up */ + /* undo the effects of YY_DO_BEFORE_ACTION */ + *yy_cp = yyg->yy_hold_char; + yy_cp = yyg->yy_last_accepting_cpos; + yy_current_state = yyg->yy_last_accepting_state; + goto yy_find_action; + +case 1: +YY_RULE_SETUP +#line 34 "lexer.l" +{ return ','; } + YY_BREAK +case 2: +YY_RULE_SETUP +#line 35 "lexer.l" +{ return '-'; } + YY_BREAK +case 3: +YY_RULE_SETUP +#line 36 "lexer.l" +{ return '+'; } + YY_BREAK +case 4: +YY_RULE_SETUP +#line 37 "lexer.l" +{ return '('; } + YY_BREAK +case 5: +YY_RULE_SETUP +#line 38 "lexer.l" +{ return ')'; } + YY_BREAK +case 6: +YY_RULE_SETUP +#line 40 "lexer.l" +{ return T_RESN; } + YY_BREAK +case 7: +YY_RULE_SETUP +#line 41 "lexer.l" +{ return T_RESI; } + YY_BREAK +case 8: +YY_RULE_SETUP +#line 42 "lexer.l" +{ return T_SYMBOL; } + YY_BREAK +case 9: +YY_RULE_SETUP +#line 43 "lexer.l" +{ return T_NAME; } + YY_BREAK +case 10: +YY_RULE_SETUP +#line 44 "lexer.l" +{ return T_CHAIN; } + YY_BREAK +case 11: +YY_RULE_SETUP +#line 46 "lexer.l" +{ return T_AND; } + YY_BREAK +case 12: +YY_RULE_SETUP +#line 47 "lexer.l" +{ return T_OR; } + YY_BREAK +case 13: +YY_RULE_SETUP +#line 48 "lexer.l" +{ return T_NOT; } + YY_BREAK +case 14: +YY_RULE_SETUP +#line 49 "lexer.l" +{ return T_MINUS; } + YY_BREAK +case 15: +/* rule 15 can match eol */ +YY_RULE_SETUP +#line 51 "lexer.l" +{} + YY_BREAK +case 16: +YY_RULE_SETUP +#line 52 "lexer.l" +{ yylval->value = strdup(yytext); return T_NUMBER; } + YY_BREAK +case 17: +YY_RULE_SETUP +#line 53 "lexer.l" +{ yylval->value = strdup(yytext); return T_ID; } + YY_BREAK +case 18: +*yy_cp = yyg->yy_hold_char; /* undo effects of setting up yytext */ +yyg->yy_c_buf_p = yy_cp -= 1; +YY_DO_BEFORE_ACTION; /* set up yytext again */ +YY_RULE_SETUP +#line 54 "lexer.l" +{ yylval->value = strdup(yytext); return T_SELID; } + YY_BREAK +case 19: +YY_RULE_SETUP +#line 55 "lexer.l" +ECHO; + YY_BREAK +#line 971 "lexer.c" +case YY_STATE_EOF(INITIAL): + yyterminate(); + + case YY_END_OF_BUFFER: + { + /* Amount of text matched not including the EOB char. */ + int yy_amount_of_matched_text = (int) (yy_cp - yyg->yytext_ptr) - 1; + + /* Undo the effects of YY_DO_BEFORE_ACTION. */ + *yy_cp = yyg->yy_hold_char; + YY_RESTORE_YY_MORE_OFFSET + + if ( YY_CURRENT_BUFFER_LVALUE->yy_buffer_status == YY_BUFFER_NEW ) + { + /* We're scanning a new file or input source. It's + * possible that this happened because the user + * just pointed yyin at a new source and called + * freesasa_yylex(). If so, then we have to assure + * consistency between YY_CURRENT_BUFFER and our + * globals. Here is the right place to do so, because + * this is the first action (other than possibly a + * back-up) that will match for the new input source. + */ + yyg->yy_n_chars = YY_CURRENT_BUFFER_LVALUE->yy_n_chars; + YY_CURRENT_BUFFER_LVALUE->yy_input_file = yyin; + YY_CURRENT_BUFFER_LVALUE->yy_buffer_status = YY_BUFFER_NORMAL; + } + + /* Note that here we test for yy_c_buf_p "<=" to the position + * of the first EOB in the buffer, since yy_c_buf_p will + * already have been incremented past the NUL character + * (since all states make transitions on EOB to the + * end-of-buffer state). Contrast this with the test + * in input(). + */ + if ( yyg->yy_c_buf_p <= &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[yyg->yy_n_chars] ) + { /* This was really a NUL. */ + yy_state_type yy_next_state; + + yyg->yy_c_buf_p = yyg->yytext_ptr + yy_amount_of_matched_text; + + yy_current_state = yy_get_previous_state( yyscanner ); + + /* Okay, we're now positioned to make the NUL + * transition. We couldn't have + * yy_get_previous_state() go ahead and do it + * for us because it doesn't know how to deal + * with the possibility of jamming (and we don't + * want to build jamming into it because then it + * will run more slowly). + */ + + yy_next_state = yy_try_NUL_trans( yy_current_state , yyscanner); + + yy_bp = yyg->yytext_ptr + YY_MORE_ADJ; + + if ( yy_next_state ) + { + /* Consume the NUL. */ + yy_cp = ++yyg->yy_c_buf_p; + yy_current_state = yy_next_state; + goto yy_match; + } + + else + { + yy_cp = yyg->yy_last_accepting_cpos; + yy_current_state = yyg->yy_last_accepting_state; + goto yy_find_action; + } + } + + else switch ( yy_get_next_buffer( yyscanner ) ) + { + case EOB_ACT_END_OF_FILE: + { + yyg->yy_did_buffer_switch_on_eof = 0; + + if ( freesasa_yywrap(yyscanner ) ) + { + /* Note: because we've taken care in + * yy_get_next_buffer() to have set up + * yytext, we can now set up + * yy_c_buf_p so that if some total + * hoser (like flex itself) wants to + * call the scanner after we return the + * YY_NULL, it'll still work - another + * YY_NULL will get returned. + */ + yyg->yy_c_buf_p = yyg->yytext_ptr + YY_MORE_ADJ; + + yy_act = YY_STATE_EOF(YY_START); + goto do_action; + } + + else + { + if ( ! yyg->yy_did_buffer_switch_on_eof ) + YY_NEW_FILE; + } + break; + } + + case EOB_ACT_CONTINUE_SCAN: + yyg->yy_c_buf_p = + yyg->yytext_ptr + yy_amount_of_matched_text; + + yy_current_state = yy_get_previous_state( yyscanner ); + + yy_cp = yyg->yy_c_buf_p; + yy_bp = yyg->yytext_ptr + YY_MORE_ADJ; + goto yy_match; + + case EOB_ACT_LAST_MATCH: + yyg->yy_c_buf_p = + &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[yyg->yy_n_chars]; + + yy_current_state = yy_get_previous_state( yyscanner ); + + yy_cp = yyg->yy_c_buf_p; + yy_bp = yyg->yytext_ptr + YY_MORE_ADJ; + goto yy_find_action; + } + break; + } + + default: + YY_FATAL_ERROR( + "fatal flex scanner internal error--no action found" ); + } /* end of action switch */ + } /* end of scanning one token */ + } /* end of user's declarations */ +} /* end of freesasa_yylex */ + +/* yy_get_next_buffer - try to read in a new buffer + * + * Returns a code representing an action: + * EOB_ACT_LAST_MATCH - + * EOB_ACT_CONTINUE_SCAN - continue scanning from current position + * EOB_ACT_END_OF_FILE - end of file + */ +static int yy_get_next_buffer (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + char *dest = YY_CURRENT_BUFFER_LVALUE->yy_ch_buf; + char *source = yyg->yytext_ptr; + yy_size_t number_to_move, i; + int ret_val; + + if ( yyg->yy_c_buf_p > &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[yyg->yy_n_chars + 1] ) + YY_FATAL_ERROR( + "fatal flex scanner internal error--end of buffer missed" ); + + if ( YY_CURRENT_BUFFER_LVALUE->yy_fill_buffer == 0 ) + { /* Don't try to fill the buffer, so this is an EOF. */ + if ( yyg->yy_c_buf_p - yyg->yytext_ptr - YY_MORE_ADJ == 1 ) + { + /* We matched a single character, the EOB, so + * treat this as a final EOF. + */ + return EOB_ACT_END_OF_FILE; + } + + else + { + /* We matched some text prior to the EOB, first + * process it. + */ + return EOB_ACT_LAST_MATCH; + } + } + + /* Try to read more data. */ + + /* First move last chars to start of buffer. */ + number_to_move = (yy_size_t) (yyg->yy_c_buf_p - yyg->yytext_ptr) - 1; + + for ( i = 0; i < number_to_move; ++i ) + *(dest++) = *(source++); + + if ( YY_CURRENT_BUFFER_LVALUE->yy_buffer_status == YY_BUFFER_EOF_PENDING ) + /* don't do the read, it's not guaranteed to return an EOF, + * just force an EOF + */ + YY_CURRENT_BUFFER_LVALUE->yy_n_chars = yyg->yy_n_chars = 0; + + else + { + yy_size_t num_to_read = + YY_CURRENT_BUFFER_LVALUE->yy_buf_size - number_to_move - 1; + + while ( num_to_read <= 0 ) + { /* Not enough room in the buffer - grow it. */ + + /* just a shorter name for the current buffer */ + YY_BUFFER_STATE b = YY_CURRENT_BUFFER_LVALUE; + + int yy_c_buf_p_offset = + (int) (yyg->yy_c_buf_p - b->yy_ch_buf); + + if ( b->yy_is_our_buffer ) + { + yy_size_t new_size = b->yy_buf_size * 2; + + if ( new_size <= 0 ) + b->yy_buf_size += b->yy_buf_size / 8; + else + b->yy_buf_size *= 2; + + b->yy_ch_buf = (char *) + /* Include room in for 2 EOB chars. */ + freesasa_yyrealloc((void *) b->yy_ch_buf,b->yy_buf_size + 2 ,yyscanner ); + } + else + /* Can't grow it, we don't own it. */ + b->yy_ch_buf = 0; + + if ( ! b->yy_ch_buf ) + YY_FATAL_ERROR( + "fatal error - scanner input buffer overflow" ); + + yyg->yy_c_buf_p = &b->yy_ch_buf[yy_c_buf_p_offset]; + + num_to_read = YY_CURRENT_BUFFER_LVALUE->yy_buf_size - + number_to_move - 1; + + } + + if ( num_to_read > YY_READ_BUF_SIZE ) + num_to_read = YY_READ_BUF_SIZE; + + /* Read in more data. */ + YY_INPUT( (&YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[number_to_move]), + yyg->yy_n_chars, num_to_read ); + + YY_CURRENT_BUFFER_LVALUE->yy_n_chars = yyg->yy_n_chars; + } + + if ( yyg->yy_n_chars == 0 ) + { + if ( number_to_move == YY_MORE_ADJ ) + { + ret_val = EOB_ACT_END_OF_FILE; + freesasa_yyrestart(yyin ,yyscanner); + } + + else + { + ret_val = EOB_ACT_LAST_MATCH; + YY_CURRENT_BUFFER_LVALUE->yy_buffer_status = + YY_BUFFER_EOF_PENDING; + } + } + + else + ret_val = EOB_ACT_CONTINUE_SCAN; + + if ((yy_size_t) (yyg->yy_n_chars + number_to_move) > YY_CURRENT_BUFFER_LVALUE->yy_buf_size) { + /* Extend the array by 50%, plus the number we really need. */ + yy_size_t new_size = yyg->yy_n_chars + number_to_move + (yyg->yy_n_chars >> 1); + YY_CURRENT_BUFFER_LVALUE->yy_ch_buf = (char *) freesasa_yyrealloc((void *) YY_CURRENT_BUFFER_LVALUE->yy_ch_buf,new_size ,yyscanner ); + if ( ! YY_CURRENT_BUFFER_LVALUE->yy_ch_buf ) + YY_FATAL_ERROR( "out of dynamic memory in yy_get_next_buffer()" ); + } + + yyg->yy_n_chars += number_to_move; + YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[yyg->yy_n_chars] = YY_END_OF_BUFFER_CHAR; + YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[yyg->yy_n_chars + 1] = YY_END_OF_BUFFER_CHAR; + + yyg->yytext_ptr = &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[0]; + + return ret_val; +} + +/* yy_get_previous_state - get the state just before the EOB char was reached */ + + static yy_state_type yy_get_previous_state (yyscan_t yyscanner) +{ + yy_state_type yy_current_state; + char *yy_cp; + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + yy_current_state = yyg->yy_start; + + for ( yy_cp = yyg->yytext_ptr + YY_MORE_ADJ; yy_cp < yyg->yy_c_buf_p; ++yy_cp ) + { + YY_CHAR yy_c = (*yy_cp ? yy_ec[YY_SC_TO_UI(*yy_cp)] : 1); + if ( yy_accept[yy_current_state] ) + { + yyg->yy_last_accepting_state = yy_current_state; + yyg->yy_last_accepting_cpos = yy_cp; + } + while ( yy_chk[yy_base[yy_current_state] + yy_c] != yy_current_state ) + { + yy_current_state = (int) yy_def[yy_current_state]; + if ( yy_current_state >= 52 ) + yy_c = yy_meta[(unsigned int) yy_c]; + } + yy_current_state = yy_nxt[yy_base[yy_current_state] + (unsigned int) yy_c]; + } + + return yy_current_state; +} + +/* yy_try_NUL_trans - try to make a transition on the NUL character + * + * synopsis + * next_state = yy_try_NUL_trans( current_state ); + */ + static yy_state_type yy_try_NUL_trans (yy_state_type yy_current_state , yyscan_t yyscanner) +{ + int yy_is_jam; + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; /* This var may be unused depending upon options. */ + char *yy_cp = yyg->yy_c_buf_p; + + YY_CHAR yy_c = 1; + if ( yy_accept[yy_current_state] ) + { + yyg->yy_last_accepting_state = yy_current_state; + yyg->yy_last_accepting_cpos = yy_cp; + } + while ( yy_chk[yy_base[yy_current_state] + yy_c] != yy_current_state ) + { + yy_current_state = (int) yy_def[yy_current_state]; + if ( yy_current_state >= 52 ) + yy_c = yy_meta[(unsigned int) yy_c]; + } + yy_current_state = yy_nxt[yy_base[yy_current_state] + (unsigned int) yy_c]; + yy_is_jam = (yy_current_state == 51); + + (void)yyg; + return yy_is_jam ? 0 : yy_current_state; +} + +#ifndef YY_NO_UNPUT + + static void yyunput (int c, char * yy_bp , yyscan_t yyscanner) +{ + char *yy_cp; + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + yy_cp = yyg->yy_c_buf_p; + + /* undo effects of setting up yytext */ + *yy_cp = yyg->yy_hold_char; + + if ( yy_cp < YY_CURRENT_BUFFER_LVALUE->yy_ch_buf + 2 ) + { /* need to shift things up to make room */ + /* +2 for EOB chars. */ + yy_size_t number_to_move = yyg->yy_n_chars + 2; + char *dest = &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[ + YY_CURRENT_BUFFER_LVALUE->yy_buf_size + 2]; + char *source = + &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[number_to_move]; + + while ( source > YY_CURRENT_BUFFER_LVALUE->yy_ch_buf ) + *--dest = *--source; + + yy_cp += (int) (dest - source); + yy_bp += (int) (dest - source); + YY_CURRENT_BUFFER_LVALUE->yy_n_chars = + yyg->yy_n_chars = YY_CURRENT_BUFFER_LVALUE->yy_buf_size; + + if ( yy_cp < YY_CURRENT_BUFFER_LVALUE->yy_ch_buf + 2 ) + YY_FATAL_ERROR( "flex scanner push-back overflow" ); + } + + *--yy_cp = (char) c; + + yyg->yytext_ptr = yy_bp; + yyg->yy_hold_char = *yy_cp; + yyg->yy_c_buf_p = yy_cp; +} + +#endif + +#ifndef YY_NO_INPUT +#ifdef __cplusplus + static int yyinput (yyscan_t yyscanner) +#else + static int input (yyscan_t yyscanner) +#endif + +{ + int c; + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + *yyg->yy_c_buf_p = yyg->yy_hold_char; + + if ( *yyg->yy_c_buf_p == YY_END_OF_BUFFER_CHAR ) + { + /* yy_c_buf_p now points to the character we want to return. + * If this occurs *before* the EOB characters, then it's a + * valid NUL; if not, then we've hit the end of the buffer. + */ + if ( yyg->yy_c_buf_p < &YY_CURRENT_BUFFER_LVALUE->yy_ch_buf[yyg->yy_n_chars] ) + /* This was really a NUL. */ + *yyg->yy_c_buf_p = '\0'; + + else + { /* need more input */ + yy_size_t offset = yyg->yy_c_buf_p - yyg->yytext_ptr; + ++yyg->yy_c_buf_p; + + switch ( yy_get_next_buffer( yyscanner ) ) + { + case EOB_ACT_LAST_MATCH: + /* This happens because yy_g_n_b() + * sees that we've accumulated a + * token and flags that we need to + * try matching the token before + * proceeding. But for input(), + * there's no matching to consider. + * So convert the EOB_ACT_LAST_MATCH + * to EOB_ACT_END_OF_FILE. + */ + + /* Reset buffer status. */ + freesasa_yyrestart(yyin ,yyscanner); + + /*FALLTHROUGH*/ + + case EOB_ACT_END_OF_FILE: + { + if ( freesasa_yywrap(yyscanner ) ) + return EOF; + + if ( ! yyg->yy_did_buffer_switch_on_eof ) + YY_NEW_FILE; +#ifdef __cplusplus + return yyinput(yyscanner); +#else + return input(yyscanner); +#endif + } + + case EOB_ACT_CONTINUE_SCAN: + yyg->yy_c_buf_p = yyg->yytext_ptr + offset; + break; + } + } + } + + c = *(unsigned char *) yyg->yy_c_buf_p; /* cast for 8-bit char's */ + *yyg->yy_c_buf_p = '\0'; /* preserve yytext */ + yyg->yy_hold_char = *++yyg->yy_c_buf_p; + + return c; +} +#endif /* ifndef YY_NO_INPUT */ + +/** Immediately switch to a different input stream. + * @param input_file A readable stream. + * @param yyscanner The scanner object. + * @note This function does not reset the start condition to @c INITIAL . + */ + void freesasa_yyrestart (FILE * input_file , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + if ( ! YY_CURRENT_BUFFER ){ + freesasa_yyensure_buffer_stack (yyscanner); + YY_CURRENT_BUFFER_LVALUE = + freesasa_yy_create_buffer(yyin,YY_BUF_SIZE ,yyscanner); + } + + freesasa_yy_init_buffer(YY_CURRENT_BUFFER,input_file ,yyscanner); + freesasa_yy_load_buffer_state(yyscanner ); +} + +/** Switch to a different input buffer. + * @param new_buffer The new input buffer. + * @param yyscanner The scanner object. + */ + void freesasa_yy_switch_to_buffer (YY_BUFFER_STATE new_buffer , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + /* TODO. We should be able to replace this entire function body + * with + * freesasa_yypop_buffer_state(); + * freesasa_yypush_buffer_state(new_buffer); + */ + freesasa_yyensure_buffer_stack (yyscanner); + if ( YY_CURRENT_BUFFER == new_buffer ) + return; + + if ( YY_CURRENT_BUFFER ) + { + /* Flush out information for old buffer. */ + *yyg->yy_c_buf_p = yyg->yy_hold_char; + YY_CURRENT_BUFFER_LVALUE->yy_buf_pos = yyg->yy_c_buf_p; + YY_CURRENT_BUFFER_LVALUE->yy_n_chars = yyg->yy_n_chars; + } + + YY_CURRENT_BUFFER_LVALUE = new_buffer; + freesasa_yy_load_buffer_state(yyscanner ); + + /* We don't actually know whether we did this switch during + * EOF (freesasa_yywrap()) processing, but the only time this flag + * is looked at is after freesasa_yywrap() is called, so it's safe + * to go ahead and always set it. + */ + yyg->yy_did_buffer_switch_on_eof = 1; +} + +static void freesasa_yy_load_buffer_state (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + yyg->yy_n_chars = YY_CURRENT_BUFFER_LVALUE->yy_n_chars; + yyg->yytext_ptr = yyg->yy_c_buf_p = YY_CURRENT_BUFFER_LVALUE->yy_buf_pos; + yyin = YY_CURRENT_BUFFER_LVALUE->yy_input_file; + yyg->yy_hold_char = *yyg->yy_c_buf_p; +} + +/** Allocate and initialize an input buffer state. + * @param file A readable stream. + * @param size The character buffer size in bytes. When in doubt, use @c YY_BUF_SIZE. + * @param yyscanner The scanner object. + * @return the allocated buffer state. + */ + YY_BUFFER_STATE freesasa_yy_create_buffer (FILE * file, int size , yyscan_t yyscanner) +{ + YY_BUFFER_STATE b; + + b = (YY_BUFFER_STATE) freesasa_yyalloc(sizeof( struct yy_buffer_state ) ,yyscanner ); + if ( ! b ) + YY_FATAL_ERROR( "out of dynamic memory in freesasa_yy_create_buffer()" ); + + b->yy_buf_size = (yy_size_t)size; + + /* yy_ch_buf has to be 2 characters longer than the size given because + * we need to put in 2 end-of-buffer characters. + */ + b->yy_ch_buf = (char *) freesasa_yyalloc(b->yy_buf_size + 2 ,yyscanner ); + if ( ! b->yy_ch_buf ) + YY_FATAL_ERROR( "out of dynamic memory in freesasa_yy_create_buffer()" ); + + b->yy_is_our_buffer = 1; + + freesasa_yy_init_buffer(b,file ,yyscanner); + + return b; +} + +/** Destroy the buffer. + * @param b a buffer created with freesasa_yy_create_buffer() + * @param yyscanner The scanner object. + */ + void freesasa_yy_delete_buffer (YY_BUFFER_STATE b , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + if ( ! b ) + return; + + if ( b == YY_CURRENT_BUFFER ) /* Not sure if we should pop here. */ + YY_CURRENT_BUFFER_LVALUE = (YY_BUFFER_STATE) 0; + + if ( b->yy_is_our_buffer ) + freesasa_yyfree((void *) b->yy_ch_buf ,yyscanner ); + + freesasa_yyfree((void *) b ,yyscanner ); +} + +/* Initializes or reinitializes a buffer. + * This function is sometimes called more than once on the same buffer, + * such as during a freesasa_yyrestart() or at EOF. + */ + static void freesasa_yy_init_buffer (YY_BUFFER_STATE b, FILE * file , yyscan_t yyscanner) + +{ + int oerrno = errno; + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + freesasa_yy_flush_buffer(b ,yyscanner); + + b->yy_input_file = file; + b->yy_fill_buffer = 1; + + /* If b is the current buffer, then freesasa_yy_init_buffer was _probably_ + * called from freesasa_yyrestart() or through yy_get_next_buffer. + * In that case, we don't want to reset the lineno or column. + */ + if (b != YY_CURRENT_BUFFER){ + b->yy_bs_lineno = 1; + b->yy_bs_column = 0; + } + + b->yy_is_interactive = 0; + + errno = oerrno; +} + +/** Discard all buffered characters. On the next scan, YY_INPUT will be called. + * @param b the buffer state to be flushed, usually @c YY_CURRENT_BUFFER. + * @param yyscanner The scanner object. + */ + void freesasa_yy_flush_buffer (YY_BUFFER_STATE b , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + if ( ! b ) + return; + + b->yy_n_chars = 0; + + /* We always need two end-of-buffer characters. The first causes + * a transition to the end-of-buffer state. The second causes + * a jam in that state. + */ + b->yy_ch_buf[0] = YY_END_OF_BUFFER_CHAR; + b->yy_ch_buf[1] = YY_END_OF_BUFFER_CHAR; + + b->yy_buf_pos = &b->yy_ch_buf[0]; + + b->yy_at_bol = 1; + b->yy_buffer_status = YY_BUFFER_NEW; + + if ( b == YY_CURRENT_BUFFER ) + freesasa_yy_load_buffer_state(yyscanner ); +} + +/** Pushes the new state onto the stack. The new state becomes + * the current state. This function will allocate the stack + * if necessary. + * @param new_buffer The new state. + * @param yyscanner The scanner object. + */ +void freesasa_yypush_buffer_state (YY_BUFFER_STATE new_buffer , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + if (new_buffer == NULL) + return; + + freesasa_yyensure_buffer_stack(yyscanner); + + /* This block is copied from freesasa_yy_switch_to_buffer. */ + if ( YY_CURRENT_BUFFER ) + { + /* Flush out information for old buffer. */ + *yyg->yy_c_buf_p = yyg->yy_hold_char; + YY_CURRENT_BUFFER_LVALUE->yy_buf_pos = yyg->yy_c_buf_p; + YY_CURRENT_BUFFER_LVALUE->yy_n_chars = yyg->yy_n_chars; + } + + /* Only push if top exists. Otherwise, replace top. */ + if (YY_CURRENT_BUFFER) + yyg->yy_buffer_stack_top++; + YY_CURRENT_BUFFER_LVALUE = new_buffer; + + /* copied from freesasa_yy_switch_to_buffer. */ + freesasa_yy_load_buffer_state(yyscanner ); + yyg->yy_did_buffer_switch_on_eof = 1; +} + +/** Removes and deletes the top of the stack, if present. + * The next element becomes the new top. + * @param yyscanner The scanner object. + */ +void freesasa_yypop_buffer_state (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + if (!YY_CURRENT_BUFFER) + return; + + freesasa_yy_delete_buffer(YY_CURRENT_BUFFER ,yyscanner); + YY_CURRENT_BUFFER_LVALUE = NULL; + if (yyg->yy_buffer_stack_top > 0) + --yyg->yy_buffer_stack_top; + + if (YY_CURRENT_BUFFER) { + freesasa_yy_load_buffer_state(yyscanner ); + yyg->yy_did_buffer_switch_on_eof = 1; + } +} + +/* Allocates the stack if it does not exist. + * Guarantees space for at least one push. + */ +static void freesasa_yyensure_buffer_stack (yyscan_t yyscanner) +{ + yy_size_t num_to_alloc; + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + if (!yyg->yy_buffer_stack) { + + /* First allocation is just for 2 elements, since we don't know if this + * scanner will even need a stack. We use 2 instead of 1 to avoid an + * immediate realloc on the next call. + */ + num_to_alloc = 1; // After all that talk, this was set to 1 anyways... + yyg->yy_buffer_stack = (struct yy_buffer_state**)freesasa_yyalloc + (num_to_alloc * sizeof(struct yy_buffer_state*) + , yyscanner); + if ( ! yyg->yy_buffer_stack ) + YY_FATAL_ERROR( "out of dynamic memory in freesasa_yyensure_buffer_stack()" ); + + memset(yyg->yy_buffer_stack, 0, num_to_alloc * sizeof(struct yy_buffer_state*)); + + yyg->yy_buffer_stack_max = num_to_alloc; + yyg->yy_buffer_stack_top = 0; + return; + } + + if (yyg->yy_buffer_stack_top >= (yyg->yy_buffer_stack_max) - 1){ + + /* Increase the buffer to prepare for a possible push. */ + yy_size_t grow_size = 8 /* arbitrary grow size */; + + num_to_alloc = yyg->yy_buffer_stack_max + grow_size; + yyg->yy_buffer_stack = (struct yy_buffer_state**)freesasa_yyrealloc + (yyg->yy_buffer_stack, + num_to_alloc * sizeof(struct yy_buffer_state*) + , yyscanner); + if ( ! yyg->yy_buffer_stack ) + YY_FATAL_ERROR( "out of dynamic memory in freesasa_yyensure_buffer_stack()" ); + + /* zero only the new slots.*/ + memset(yyg->yy_buffer_stack + yyg->yy_buffer_stack_max, 0, grow_size * sizeof(struct yy_buffer_state*)); + yyg->yy_buffer_stack_max = num_to_alloc; + } +} + +/** Setup the input buffer state to scan directly from a user-specified character buffer. + * @param base the character buffer + * @param size the size in bytes of the character buffer + * @param yyscanner The scanner object. + * @return the newly allocated buffer state object. + */ +YY_BUFFER_STATE freesasa_yy_scan_buffer (char * base, yy_size_t size , yyscan_t yyscanner) +{ + YY_BUFFER_STATE b; + + if ( size < 2 || + base[size-2] != YY_END_OF_BUFFER_CHAR || + base[size-1] != YY_END_OF_BUFFER_CHAR ) + /* They forgot to leave room for the EOB's. */ + return 0; + + b = (YY_BUFFER_STATE) freesasa_yyalloc(sizeof( struct yy_buffer_state ) ,yyscanner ); + if ( ! b ) + YY_FATAL_ERROR( "out of dynamic memory in freesasa_yy_scan_buffer()" ); + + b->yy_buf_size = size - 2; /* "- 2" to take care of EOB's */ + b->yy_buf_pos = b->yy_ch_buf = base; + b->yy_is_our_buffer = 0; + b->yy_input_file = 0; + b->yy_n_chars = b->yy_buf_size; + b->yy_is_interactive = 0; + b->yy_at_bol = 1; + b->yy_fill_buffer = 0; + b->yy_buffer_status = YY_BUFFER_NEW; + + freesasa_yy_switch_to_buffer(b ,yyscanner ); + + return b; +} + +/** Setup the input buffer state to scan a string. The next call to freesasa_yylex() will + * scan from a @e copy of @a str. + * @param yystr a NUL-terminated string to scan + * @param yyscanner The scanner object. + * @return the newly allocated buffer state object. + * @note If you want to scan bytes that may contain NUL values, then use + * freesasa_yy_scan_bytes() instead. + */ +YY_BUFFER_STATE freesasa_yy_scan_string (yyconst char * yystr , yyscan_t yyscanner) +{ + + return freesasa_yy_scan_bytes(yystr,strlen(yystr) ,yyscanner); +} + +/** Setup the input buffer state to scan the given bytes. The next call to freesasa_yylex() will + * scan from a @e copy of @a bytes. + * @param yybytes the byte buffer to scan + * @param _yybytes_len the number of bytes in the buffer pointed to by @a bytes. + * @param yyscanner The scanner object. + * @return the newly allocated buffer state object. + */ +YY_BUFFER_STATE freesasa_yy_scan_bytes (yyconst char * yybytes, yy_size_t _yybytes_len , yyscan_t yyscanner) +{ + YY_BUFFER_STATE b; + char *buf; + yy_size_t n; + yy_size_t i; + + /* Get memory for full buffer, including space for trailing EOB's. */ + n = _yybytes_len + 2; + buf = (char *) freesasa_yyalloc(n ,yyscanner ); + if ( ! buf ) + YY_FATAL_ERROR( "out of dynamic memory in freesasa_yy_scan_bytes()" ); + + for ( i = 0; i < _yybytes_len; ++i ) + buf[i] = yybytes[i]; + + buf[_yybytes_len] = buf[_yybytes_len+1] = YY_END_OF_BUFFER_CHAR; + + b = freesasa_yy_scan_buffer(buf,n ,yyscanner); + if ( ! b ) + YY_FATAL_ERROR( "bad buffer in freesasa_yy_scan_bytes()" ); + + /* It's okay to grow etc. this buffer, and we should throw it + * away when we're done. + */ + b->yy_is_our_buffer = 1; + + return b; +} + +#ifndef YY_EXIT_FAILURE +#define YY_EXIT_FAILURE 2 +#endif + +static void yy_fatal_error (yyconst char* msg , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + (void)yyg; + (void) fprintf( stderr, "%s\n", msg ); + exit( YY_EXIT_FAILURE ); +} + +/* Redefine yyless() so it works in section 3 code. */ + +#undef yyless +#define yyless(n) \ + do \ + { \ + /* Undo effects of setting up yytext. */ \ + int yyless_macro_arg = (n); \ + YY_LESS_LINENO(yyless_macro_arg);\ + yytext[yyleng] = yyg->yy_hold_char; \ + yyg->yy_c_buf_p = yytext + yyless_macro_arg; \ + yyg->yy_hold_char = *yyg->yy_c_buf_p; \ + *yyg->yy_c_buf_p = '\0'; \ + yyleng = yyless_macro_arg; \ + } \ + while ( 0 ) + +/* Accessor methods (get/set functions) to struct members. */ + +/** Get the user-defined data for this scanner. + * @param yyscanner The scanner object. + */ +YY_EXTRA_TYPE freesasa_yyget_extra (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + return yyextra; +} + +/** Get the current line number. + * @param yyscanner The scanner object. + */ +int freesasa_yyget_lineno (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + if (! YY_CURRENT_BUFFER) + return 0; + + return yylineno; +} + +/** Get the current column number. + * @param yyscanner The scanner object. + */ +int freesasa_yyget_column (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + if (! YY_CURRENT_BUFFER) + return 0; + + return yycolumn; +} + +/** Get the input stream. + * @param yyscanner The scanner object. + */ +FILE *freesasa_yyget_in (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + return yyin; +} + +/** Get the output stream. + * @param yyscanner The scanner object. + */ +FILE *freesasa_yyget_out (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + return yyout; +} + +/** Get the length of the current token. + * @param yyscanner The scanner object. + */ +yy_size_t freesasa_yyget_leng (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + return yyleng; +} + +/** Get the current token. + * @param yyscanner The scanner object. + */ + +char *freesasa_yyget_text (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + return yytext; +} + +/** Set the user-defined data. This data is never touched by the scanner. + * @param user_defined The data to be associated with this scanner. + * @param yyscanner The scanner object. + */ +void freesasa_yyset_extra (YY_EXTRA_TYPE user_defined , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + yyextra = user_defined ; +} + +/** Set the current line number. + * @param _line_number line number + * @param yyscanner The scanner object. + */ +void freesasa_yyset_lineno (int _line_number , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + /* lineno is only valid if an input buffer exists. */ + if (! YY_CURRENT_BUFFER ) + YY_FATAL_ERROR( "freesasa_yyset_lineno called with no buffer" ); + + yylineno = _line_number; +} + +/** Set the current column. + * @param _column_no column number + * @param yyscanner The scanner object. + */ +void freesasa_yyset_column (int _column_no , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + /* column is only valid if an input buffer exists. */ + if (! YY_CURRENT_BUFFER ) + YY_FATAL_ERROR( "freesasa_yyset_column called with no buffer" ); + + yycolumn = _column_no; +} + +/** Set the input stream. This does not discard the current + * input buffer. + * @param _in_str A readable stream. + * @param yyscanner The scanner object. + * @see freesasa_yy_switch_to_buffer + */ +void freesasa_yyset_in (FILE * _in_str , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + yyin = _in_str ; +} + +void freesasa_yyset_out (FILE * _out_str , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + yyout = _out_str ; +} + +int freesasa_yyget_debug (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + return yy_flex_debug; +} + +void freesasa_yyset_debug (int _bdebug , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + yy_flex_debug = _bdebug ; +} + +/* Accessor methods for yylval and yylloc */ + +YYSTYPE * freesasa_yyget_lval (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + return yylval; +} + +void freesasa_yyset_lval (YYSTYPE * yylval_param , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + yylval = yylval_param; +} + +/* User-visible API */ + +/* freesasa_yylex_init is special because it creates the scanner itself, so it is + * the ONLY reentrant function that doesn't take the scanner as the last argument. + * That's why we explicitly handle the declaration, instead of using our macros. + */ + +int freesasa_yylex_init(yyscan_t* ptr_yy_globals) + +{ + if (ptr_yy_globals == NULL){ + errno = EINVAL; + return 1; + } + + *ptr_yy_globals = (yyscan_t) freesasa_yyalloc ( sizeof( struct yyguts_t ), NULL ); + + if (*ptr_yy_globals == NULL){ + errno = ENOMEM; + return 1; + } + + /* By setting to 0xAA, we expose bugs in yy_init_globals. Leave at 0x00 for releases. */ + memset(*ptr_yy_globals,0x00,sizeof(struct yyguts_t)); + + return yy_init_globals ( *ptr_yy_globals ); +} + +/* freesasa_yylex_init_extra has the same functionality as freesasa_yylex_init, but follows the + * convention of taking the scanner as the last argument. Note however, that + * this is a *pointer* to a scanner, as it will be allocated by this call (and + * is the reason, too, why this function also must handle its own declaration). + * The user defined value in the first argument will be available to freesasa_yyalloc in + * the yyextra field. + */ + +int freesasa_yylex_init_extra(YY_EXTRA_TYPE yy_user_defined,yyscan_t* ptr_yy_globals ) + +{ + struct yyguts_t dummy_yyguts; + + freesasa_yyset_extra (yy_user_defined, &dummy_yyguts); + + if (ptr_yy_globals == NULL){ + errno = EINVAL; + return 1; + } + + *ptr_yy_globals = (yyscan_t) freesasa_yyalloc ( sizeof( struct yyguts_t ), &dummy_yyguts ); + + if (*ptr_yy_globals == NULL){ + errno = ENOMEM; + return 1; + } + + /* By setting to 0xAA, we expose bugs in + yy_init_globals. Leave at 0x00 for releases. */ + memset(*ptr_yy_globals,0x00,sizeof(struct yyguts_t)); + + freesasa_yyset_extra (yy_user_defined, *ptr_yy_globals); + + return yy_init_globals ( *ptr_yy_globals ); +} + +static int yy_init_globals (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + /* Initialization is the same as for the non-reentrant scanner. + * This function is called from freesasa_yylex_destroy(), so don't allocate here. + */ + + yyg->yy_buffer_stack = 0; + yyg->yy_buffer_stack_top = 0; + yyg->yy_buffer_stack_max = 0; + yyg->yy_c_buf_p = (char *) 0; + yyg->yy_init = 0; + yyg->yy_start = 0; + + yyg->yy_start_stack_ptr = 0; + yyg->yy_start_stack_depth = 0; + yyg->yy_start_stack = NULL; + +/* Defined in main.c */ +#ifdef YY_STDINIT + yyin = stdin; + yyout = stdout; +#else + yyin = (FILE *) 0; + yyout = (FILE *) 0; +#endif + + /* For future reference: Set errno on error, since we are called by + * freesasa_yylex_init() + */ + return 0; +} + +/* freesasa_yylex_destroy is for both reentrant and non-reentrant scanners. */ +int freesasa_yylex_destroy (yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + + /* Pop the buffer stack, destroying each element. */ + while(YY_CURRENT_BUFFER){ + freesasa_yy_delete_buffer(YY_CURRENT_BUFFER ,yyscanner ); + YY_CURRENT_BUFFER_LVALUE = NULL; + freesasa_yypop_buffer_state(yyscanner); + } + + /* Destroy the stack itself. */ + freesasa_yyfree(yyg->yy_buffer_stack ,yyscanner); + yyg->yy_buffer_stack = NULL; + + /* Destroy the start condition stack. */ + freesasa_yyfree(yyg->yy_start_stack ,yyscanner ); + yyg->yy_start_stack = NULL; + + /* Reset the globals. This is important in a non-reentrant scanner so the next time + * freesasa_yylex() is called, initialization will occur. */ + yy_init_globals( yyscanner); + + /* Destroy the main struct (reentrant only). */ + freesasa_yyfree ( yyscanner , yyscanner ); + yyscanner = NULL; + return 0; +} + +/* + * Internal utility routines. + */ + +#ifndef yytext_ptr +static void yy_flex_strncpy (char* s1, yyconst char * s2, int n , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + (void)yyg; + + int i; + for ( i = 0; i < n; ++i ) + s1[i] = s2[i]; +} +#endif + +#ifdef YY_NEED_STRLEN +static int yy_flex_strlen (yyconst char * s , yyscan_t yyscanner) +{ + int n; + for ( n = 0; s[n]; ++n ) + ; + + return n; +} +#endif + +void *freesasa_yyalloc (yy_size_t size , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + (void)yyg; + return (void *) malloc( size ); +} + +void *freesasa_yyrealloc (void * ptr, yy_size_t size , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + (void)yyg; + + /* The cast to (char *) in the following accommodates both + * implementations that use char* generic pointers, and those + * that use void* generic pointers. It works with the latter + * because both ANSI C and C++ allow castless assignment from + * any pointer type to void*, and deal with argument conversions + * as though doing an assignment. + */ + return (void *) realloc( (char *) ptr, size ); +} + +void freesasa_yyfree (void * ptr , yyscan_t yyscanner) +{ + struct yyguts_t * yyg = (struct yyguts_t*)yyscanner; + (void)yyg; + free( (char *) ptr ); /* see freesasa_yyrealloc() for (char *) cast */ +} + +#define YYTABLES_NAME "yytables" + +#line 55 "lexer.l" diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/lexer.h b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/lexer.h new file mode 100644 index 0000000000000000000000000000000000000000..2dff0ae8876ae885122dbd266f3f8a7c0475edf8 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/lexer.h @@ -0,0 +1,356 @@ +#ifndef freesasa_yyHEADER_H +#define freesasa_yyHEADER_H 1 +#define freesasa_yyIN_HEADER 1 + +#line 6 "lexer.h" + +#line 8 "lexer.h" + +#define YY_INT_ALIGNED short int + +/* A lexical scanner generated by flex */ + +#define FLEX_SCANNER +#define YY_FLEX_MAJOR_VERSION 2 +#define YY_FLEX_MINOR_VERSION 6 +#define YY_FLEX_SUBMINOR_VERSION 0 +#if YY_FLEX_SUBMINOR_VERSION > 0 +#define FLEX_BETA +#endif + +/* First, we deal with platform-specific or compiler-specific issues. */ + +/* begin standard C headers. */ +#include +#include +#include +#include + +/* end standard C headers. */ + +/* flex integer type definitions */ + +#ifndef FLEXINT_H +#define FLEXINT_H + +/* C99 systems have . Non-C99 systems may or may not. */ + +#if defined (__STDC_VERSION__) && __STDC_VERSION__ >= 199901L + +/* C99 says to define __STDC_LIMIT_MACROS before including stdint.h, + * if you want the limit (max/min) macros for int types. + */ +#ifndef __STDC_LIMIT_MACROS +#define __STDC_LIMIT_MACROS 1 +#endif + +#include +typedef int8_t flex_int8_t; +typedef uint8_t flex_uint8_t; +typedef int16_t flex_int16_t; +typedef uint16_t flex_uint16_t; +typedef int32_t flex_int32_t; +typedef uint32_t flex_uint32_t; +#else +typedef signed char flex_int8_t; +typedef short int flex_int16_t; +typedef int flex_int32_t; +typedef unsigned char flex_uint8_t; +typedef unsigned short int flex_uint16_t; +typedef unsigned int flex_uint32_t; + +/* Limits of integral types. */ +#ifndef INT8_MIN +#define INT8_MIN (-128) +#endif +#ifndef INT16_MIN +#define INT16_MIN (-32767-1) +#endif +#ifndef INT32_MIN +#define INT32_MIN (-2147483647-1) +#endif +#ifndef INT8_MAX +#define INT8_MAX (127) +#endif +#ifndef INT16_MAX +#define INT16_MAX (32767) +#endif +#ifndef INT32_MAX +#define INT32_MAX (2147483647) +#endif +#ifndef UINT8_MAX +#define UINT8_MAX (255U) +#endif +#ifndef UINT16_MAX +#define UINT16_MAX (65535U) +#endif +#ifndef UINT32_MAX +#define UINT32_MAX (4294967295U) +#endif + +#endif /* ! C99 */ + +#endif /* ! FLEXINT_H */ + +#ifdef __cplusplus + +/* The "const" storage-class-modifier is valid. */ +#define YY_USE_CONST + +#else /* ! __cplusplus */ + +/* C99 requires __STDC__ to be defined as 1. */ +#if defined (__STDC__) + +#define YY_USE_CONST + +#endif /* defined (__STDC__) */ +#endif /* ! __cplusplus */ + +#ifdef YY_USE_CONST +#define yyconst const +#else +#define yyconst +#endif + +/* An opaque pointer. */ +#ifndef YY_TYPEDEF_YY_SCANNER_T +#define YY_TYPEDEF_YY_SCANNER_T +typedef void* yyscan_t; +#endif + +/* For convenience, these vars (plus the bison vars far below) + are macros in the reentrant scanner. */ +#define yyin yyg->yyin_r +#define yyout yyg->yyout_r +#define yyextra yyg->yyextra_r +#define yyleng yyg->yyleng_r +#define yytext yyg->yytext_r +#define yylineno (YY_CURRENT_BUFFER_LVALUE->yy_bs_lineno) +#define yycolumn (YY_CURRENT_BUFFER_LVALUE->yy_bs_column) +#define yy_flex_debug yyg->yy_flex_debug_r + +/* Size of default input buffer. */ +#ifndef YY_BUF_SIZE +#ifdef __ia64__ +/* On IA-64, the buffer size is 16k, not 8k. + * Moreover, YY_BUF_SIZE is 2*YY_READ_BUF_SIZE in the general case. + * Ditto for the __ia64__ case accordingly. + */ +#define YY_BUF_SIZE 32768 +#else +#define YY_BUF_SIZE 16384 +#endif /* __ia64__ */ +#endif + +#ifndef YY_TYPEDEF_YY_BUFFER_STATE +#define YY_TYPEDEF_YY_BUFFER_STATE +typedef struct yy_buffer_state *YY_BUFFER_STATE; +#endif + +#ifndef YY_TYPEDEF_YY_SIZE_T +#define YY_TYPEDEF_YY_SIZE_T +typedef size_t yy_size_t; +#endif + +#ifndef YY_STRUCT_YY_BUFFER_STATE +#define YY_STRUCT_YY_BUFFER_STATE +struct yy_buffer_state + { + FILE *yy_input_file; + + char *yy_ch_buf; /* input buffer */ + char *yy_buf_pos; /* current position in input buffer */ + + /* Size of input buffer in bytes, not including room for EOB + * characters. + */ + yy_size_t yy_buf_size; + + /* Number of characters read into yy_ch_buf, not including EOB + * characters. + */ + yy_size_t yy_n_chars; + + /* Whether we "own" the buffer - i.e., we know we created it, + * and can realloc() it to grow it, and should free() it to + * delete it. + */ + int yy_is_our_buffer; + + /* Whether this is an "interactive" input source; if so, and + * if we're using stdio for input, then we want to use getc() + * instead of fread(), to make sure we stop fetching input after + * each newline. + */ + int yy_is_interactive; + + /* Whether we're considered to be at the beginning of a line. + * If so, '^' rules will be active on the next match, otherwise + * not. + */ + int yy_at_bol; + + int yy_bs_lineno; /**< The line count. */ + int yy_bs_column; /**< The column count. */ + + /* Whether to try to fill the input buffer when we reach the + * end of it. + */ + int yy_fill_buffer; + + int yy_buffer_status; + + }; +#endif /* !YY_STRUCT_YY_BUFFER_STATE */ + +void freesasa_yyrestart (FILE *input_file ,yyscan_t yyscanner ); +void freesasa_yy_switch_to_buffer (YY_BUFFER_STATE new_buffer ,yyscan_t yyscanner ); +YY_BUFFER_STATE freesasa_yy_create_buffer (FILE *file,int size ,yyscan_t yyscanner ); +void freesasa_yy_delete_buffer (YY_BUFFER_STATE b ,yyscan_t yyscanner ); +void freesasa_yy_flush_buffer (YY_BUFFER_STATE b ,yyscan_t yyscanner ); +void freesasa_yypush_buffer_state (YY_BUFFER_STATE new_buffer ,yyscan_t yyscanner ); +void freesasa_yypop_buffer_state (yyscan_t yyscanner ); + +YY_BUFFER_STATE freesasa_yy_scan_buffer (char *base,yy_size_t size ,yyscan_t yyscanner ); +YY_BUFFER_STATE freesasa_yy_scan_string (yyconst char *yy_str ,yyscan_t yyscanner ); +YY_BUFFER_STATE freesasa_yy_scan_bytes (yyconst char *bytes,yy_size_t len ,yyscan_t yyscanner ); + +void *freesasa_yyalloc (yy_size_t ,yyscan_t yyscanner ); +void *freesasa_yyrealloc (void *,yy_size_t ,yyscan_t yyscanner ); +void freesasa_yyfree (void * ,yyscan_t yyscanner ); + +#define freesasa_yywrap(yyscanner) (/*CONSTCOND*/1) +#define YY_SKIP_YYWRAP + +#define yytext_ptr yytext_r + +#ifdef YY_HEADER_EXPORT_START_CONDITIONS +#define INITIAL 0 + +#endif + +#ifndef YY_NO_UNISTD_H +/* Special case for "unistd.h", since it is non-ANSI. We include it way + * down here because we want the user's section 1 to have been scanned first. + * The user has a chance to override it with an option. + */ +#include +#endif + +#ifndef YY_EXTRA_TYPE +#define YY_EXTRA_TYPE void * +#endif + +int freesasa_yylex_init (yyscan_t* scanner); + +int freesasa_yylex_init_extra (YY_EXTRA_TYPE user_defined,yyscan_t* scanner); + +/* Accessor methods to globals. + These are made visible to non-reentrant scanners for convenience. */ + +int freesasa_yylex_destroy (yyscan_t yyscanner ); + +int freesasa_yyget_debug (yyscan_t yyscanner ); + +void freesasa_yyset_debug (int debug_flag ,yyscan_t yyscanner ); + +YY_EXTRA_TYPE freesasa_yyget_extra (yyscan_t yyscanner ); + +void freesasa_yyset_extra (YY_EXTRA_TYPE user_defined ,yyscan_t yyscanner ); + +FILE *freesasa_yyget_in (yyscan_t yyscanner ); + +void freesasa_yyset_in (FILE * _in_str ,yyscan_t yyscanner ); + +FILE *freesasa_yyget_out (yyscan_t yyscanner ); + +void freesasa_yyset_out (FILE * _out_str ,yyscan_t yyscanner ); + +yy_size_t freesasa_yyget_leng (yyscan_t yyscanner ); + +char *freesasa_yyget_text (yyscan_t yyscanner ); + +int freesasa_yyget_lineno (yyscan_t yyscanner ); + +void freesasa_yyset_lineno (int _line_number ,yyscan_t yyscanner ); + +int freesasa_yyget_column (yyscan_t yyscanner ); + +void freesasa_yyset_column (int _column_no ,yyscan_t yyscanner ); + +YYSTYPE * freesasa_yyget_lval (yyscan_t yyscanner ); + +void freesasa_yyset_lval (YYSTYPE * yylval_param ,yyscan_t yyscanner ); + +/* Macros after this point can all be overridden by user definitions in + * section 1. + */ + +#ifndef YY_SKIP_YYWRAP +#ifdef __cplusplus +extern "C" int freesasa_yywrap (yyscan_t yyscanner ); +#else +extern int freesasa_yywrap (yyscan_t yyscanner ); +#endif +#endif + +#ifndef yytext_ptr +static void yy_flex_strncpy (char *,yyconst char *,int ,yyscan_t yyscanner); +#endif + +#ifdef YY_NEED_STRLEN +static int yy_flex_strlen (yyconst char * ,yyscan_t yyscanner); +#endif + +#ifndef YY_NO_INPUT + +#endif + +/* Amount of stuff to slurp up with each read. */ +#ifndef YY_READ_BUF_SIZE +#ifdef __ia64__ +/* On IA-64, the buffer size is 16k, not 8k */ +#define YY_READ_BUF_SIZE 16384 +#else +#define YY_READ_BUF_SIZE 8192 +#endif /* __ia64__ */ +#endif + +/* Number of entries by which start-condition stack grows. */ +#ifndef YY_START_STACK_INCR +#define YY_START_STACK_INCR 25 +#endif + +/* Default declaration of generated scanner - a define so the user can + * easily add parameters. + */ +#ifndef YY_DECL +#define YY_DECL_IS_OURS 1 + +extern int freesasa_yylex \ + (YYSTYPE * yylval_param ,yyscan_t yyscanner); + +#define YY_DECL int freesasa_yylex \ + (YYSTYPE * yylval_param , yyscan_t yyscanner) +#endif /* !YY_DECL */ + +/* yy_get_previous_state - get the state just before the EOB char was reached */ + +#undef YY_NEW_FILE +#undef YY_FLUSH_BUFFER +#undef yy_set_bol +#undef yy_new_buffer +#undef yy_set_interactive +#undef YY_DO_BEFORE_ACTION + +#ifdef YY_DECL_IS_OURS +#undef YY_DECL_IS_OURS +#undef YY_DECL +#endif + +#line 55 "lexer.l" + +#line 355 "lexer.h" +#undef freesasa_yyIN_HEADER +#endif /* freesasa_yyHEADER_H */ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/lexer.l b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/lexer.l new file mode 100644 index 0000000000000000000000000000000000000000..5471be145173d27bf893c9a1084ca3d08f292bfd --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/lexer.l @@ -0,0 +1,54 @@ +%{ + +#include "selection.h" +#include "parser.h" +#include "freesasa_internal.h" + +#include + +%} + +%option outfile="lexer.c" header-file="lexer.h" +%option prefix="freesasa_yy" +%option reentrant noyywrap never-interactive nounistd +%option bison-bridge + +AND (?i:\&|and) +OR (?i:\||or) +NOT (?i:\!|not) +MINUS \\- + +RESN (?i:resn) +RESI (?i:resi) +SYMBOL (?i:symbol) +NAME (?i:name) +CHAIN (?i:chain) + +NUMBER [[:digit:]]+ +ID [[:alnum:]\_]+\'* +SELID [[:alnum:]\_\-\+]+ +WS [ \t\n\r]* + +%% + +"," { return ','; } +"-" { return '-'; } +"+" { return '+'; } +"(" { return '('; } +")" { return ')'; } + +{RESN} { return T_RESN; } +{RESI} { return T_RESI; } +{SYMBOL} { return T_SYMBOL; } +{NAME} { return T_NAME; } +{CHAIN} { return T_CHAIN; } + +{AND} { return T_AND; } +{OR} { return T_OR; } +{NOT} { return T_NOT; } +{MINUS} { return T_MINUS; } + +{WS} {} +{NUMBER} { yylval->value = strdup(yytext); return T_NUMBER; } +{ID} { yylval->value = strdup(yytext); return T_ID; } +{SELID}/"," { yylval->value = strdup(yytext); return T_SELID; } diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/lexer.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/lexer.o new file mode 100644 index 0000000000000000000000000000000000000000..e04676712dbb4dd1eda7f4b235fc3d2bb40a5680 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/lexer.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/log.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/log.c new file mode 100644 index 0000000000000000000000000000000000000000..85ad7dda93fb526b58a5d0702af95be59c8dc951 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/log.c @@ -0,0 +1,264 @@ +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include +#include +#include +#include "freesasa_internal.h" +#include "classifier.h" + +// to control error messages (used for debugging and testing) +static freesasa_verbosity verbosity; + +int +freesasa_set_verbosity(freesasa_verbosity s) +{ + if (s == FREESASA_V_NORMAL || + s == FREESASA_V_NOWARNINGS || + s == FREESASA_V_SILENT || + s == FREESASA_V_DEBUG) { + verbosity = s; + return FREESASA_SUCCESS; + } + return FREESASA_WARN; +} + +freesasa_verbosity +freesasa_get_verbosity(void) +{ + return verbosity; +} + +static int +write_result(FILE *log, + freesasa_node *result) +{ + assert(log); + assert(freesasa_node_type(result) == FREESASA_NODE_RESULT); + + const char *name = NULL; + freesasa_node *structure = NULL, *chain = NULL; + const freesasa_nodearea *area = NULL; + + name = freesasa_node_name(result); + structure = freesasa_node_children(result); + assert(structure); + area = freesasa_node_area(structure); + assert(area); + + fprintf(log,"\nINPUT\n"); + if (name == NULL) fprintf(log,"source : unknown\n"); + else fprintf(log,"source : %s\n",name); + fprintf(log,"chains : %s\n", freesasa_node_structure_chain_labels(structure)); + fprintf(log,"model : %d\n", freesasa_node_structure_model(structure)); + fprintf(log,"atoms : %d\n", freesasa_node_structure_n_atoms(structure)); + + fprintf(log,"\nRESULTS (A^2)\n"); + fprintf(log,"Total : %10.2f\n", area->total); + fprintf(log,"Apolar : %10.2f\n", area->apolar); + fprintf(log,"Polar : %10.2f\n", area->polar); + if (area->unknown > 0) { + fprintf(log,"Unknown : %10.2f\n",area->unknown); + } + + chain = freesasa_node_children(structure); + while (chain) { + area = freesasa_node_area(chain); + assert(area); + fprintf(log, "CHAIN %s : %10.2f\n",freesasa_node_name(chain), area->total); + chain = freesasa_node_next(chain); + } + + fflush(log); + if (ferror(log)) { + return fail_msg(strerror(errno)); + } + + return FREESASA_SUCCESS; +} + +static int +write_selections(FILE *log, + freesasa_node *result) +{ + freesasa_node *structure = freesasa_node_children(result); + while (structure) { + const freesasa_selection **selection = freesasa_node_structure_selections(structure); + if (selection && *selection) { + fprintf(log, "\nSELECTIONS\n"); + while(*selection) { + fprintf(log, "%s : %10.2f\n", + freesasa_selection_name(*selection), + freesasa_selection_area(*selection)); + ++selection; + } + } + structure = freesasa_node_next(structure); + } + + fflush(log); + if (ferror(log)) { + return fail_msg(strerror(errno)); + } + + return FREESASA_SUCCESS; +} + +static int +write_parameters(FILE *log, + const freesasa_parameters *parameters) +{ + assert(log); + const freesasa_parameters *p = parameters; + if (p == NULL) p = &freesasa_default_parameters; + + fprintf(log,"\nPARAMETERS\n"); + + fprintf(log,"algorithm : %s\n",freesasa_alg_name(p->alg)); + fprintf(log,"probe-radius : %.3f\n", p->probe_radius); + if (USE_THREADS) + fprintf(log,"threads : %d\n",p->n_threads); + + switch(p->alg) { + case FREESASA_SHRAKE_RUPLEY: + fprintf(log,"testpoints : %d\n",p->shrake_rupley_n_points); + break; + case FREESASA_LEE_RICHARDS: + fprintf(log,"slices : %d\n",p->lee_richards_n_slices); + break; + default: + assert(0); + break; + } + + fflush(log); + if (ferror(log)) { + return fail_msg(strerror(errno)); + } + + return FREESASA_SUCCESS; +} + +int +freesasa_write_res(FILE *log, + freesasa_node *root) +{ + assert(log); + assert(root); + assert(freesasa_node_type(root) == FREESASA_NODE_ROOT); + + freesasa_node *result, *structure, *chain, *residue; + int n_res = freesasa_classify_n_residue_types()+1, i_res; + double *residue_area = malloc(sizeof(double) * n_res); + + if (residue_area == NULL) return mem_fail(); + + result = freesasa_node_children(root); + while (result) { + for (int i = 0; i < n_res; ++i) residue_area[i] = 0; + structure = freesasa_node_children(result); + while (structure) { + chain = freesasa_node_children(structure); + while (chain) { + residue = freesasa_node_children(chain); + while(residue) { + assert(freesasa_node_type(residue) == FREESASA_NODE_RESIDUE); + i_res = freesasa_classify_residue(freesasa_node_name(residue)); + residue_area[i_res] += freesasa_node_area(residue)->total; + residue = freesasa_node_next(residue); + } + chain = freesasa_node_next(chain); + } + structure = freesasa_node_next(structure); + } + + fprintf(log, "# Residue types in %s\n", freesasa_node_name(result)); + for (int i_res = 0; i_res < n_res; ++i_res) { + double sasa = residue_area[i_res]; + if (i_res < 20 || sasa > 0) { + fprintf(log, "RES %s : %10.2f\n", + freesasa_classify_residue_name(i_res), + sasa); + } + } + fprintf(log, "\n"); + + result = freesasa_node_next(result); + } + + fflush(log); + if (ferror(log)) { + return fail_msg(strerror(errno)); + } + + return FREESASA_SUCCESS; +} + +int +freesasa_write_seq(FILE *log, + freesasa_node *root) +{ + assert(log); + assert(root); + assert(freesasa_node_type(root) == FREESASA_NODE_ROOT); + freesasa_node *result, *structure, *chain, *residue; + + result = freesasa_node_children(root); + while (result) { + structure = freesasa_node_children(result); + fprintf(log, "# Residues in %s\n", freesasa_node_name(result)); + while (structure) { + chain = freesasa_node_children(structure); + while (chain) { + residue = freesasa_node_children(chain); + while(residue) { + assert(freesasa_node_type(residue) == FREESASA_NODE_RESIDUE); + fprintf(log, "SEQ %s %s %s : %7.2f\n", + freesasa_node_name(chain), + freesasa_node_residue_number(residue), + freesasa_node_name(residue), + freesasa_node_area(residue)->total); + residue = freesasa_node_next(residue); + } + chain = freesasa_node_next(chain); + } + structure = freesasa_node_next(structure); + } + fprintf(log,"\n"); + result = freesasa_node_next(result); + } + + fflush(log); + if (ferror(log)) { + return fail_msg(strerror(errno)); + } + + return FREESASA_SUCCESS; +} + +int +freesasa_write_log(FILE *log, + freesasa_node *root) +{ + assert(log); + assert(freesasa_node_type(root) == FREESASA_NODE_ROOT); + + freesasa_node *result = freesasa_node_children(root); + int several = (freesasa_node_next(result) != NULL); // are there more than one result + int err = 0; + + if (write_parameters(log, freesasa_node_result_parameters(result)) == FREESASA_FAIL) + ++err; + + while(result) { + if (several) fprintf(log, "\n\n####################\n"); + if (write_result(log, result) == FREESASA_FAIL) ++err; + if (write_selections(log, result) == FREESASA_FAIL) ++err; + result = freesasa_node_next(result); + } + if (err) return FREESASA_FAIL; + + return FREESASA_SUCCESS; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/log.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/log.o new file mode 100644 index 0000000000000000000000000000000000000000..d8743bdf6a06c18136f9e660d7fdcd74e88b3593 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/log.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/main.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/main.c new file mode 100644 index 0000000000000000000000000000000000000000..717b428ef1c828b7b7a962675b369c767ac2f015 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/main.c @@ -0,0 +1,749 @@ +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include +#include +#include +#include +#include +#include + +#include "freesasa.h" + +#if STDC_HEADERS +extern int getopt(int, char * const *, const char *); +extern int optind, optopt; +extern char *optarg; +#endif + +static char *program_name = "freesasa"; + +#if USE_XML + #define XML_STRING "|xml" +#else + #define XML_STRING "" +#endif + +#if USE_JSON + #define JSON_STRING "|json" +#else + #define JSON_STRING "" +#endif + +#define FORMAT_STRING "log|res|seq|pdb|rsa" XML_STRING JSON_STRING + +enum {B_FILE, SELECT, UNKNOWN, RSA, RADII, DEPRECATED}; + +static int option_flag; + +static struct option long_options[] = { + {"lee-richards", no_argument, 0, 'L'}, + {"shrake-rupley", no_argument, 0, 'S'}, + {"probe-radius", required_argument, 0, 'p'}, + {"resolution", required_argument, 0, 'n'}, + {"help", no_argument, 0, 'h'}, + {"version", no_argument, 0, 'v'}, + {"no-warnings", no_argument, 0, 'w'}, + {"n-threads", required_argument, 0, 't'}, + {"config-file", required_argument, 0, 'c'}, + {"radius-from-occupancy",no_argument, 0, 'O'}, + {"hetatm", no_argument, 0, 'H'}, + {"hydrogen", no_argument, 0, 'Y'}, + {"separate-chains", no_argument, 0, 'C'}, + {"separate-models", no_argument, 0, 'M'}, + {"join-models", no_argument, 0, 'm'}, + {"chain-groups", required_argument, 0, 'g'}, + {"error-file", required_argument, 0, 'e'}, + {"output", required_argument, 0, 'o'}, + {"format", required_argument, 0, 'f'}, + {"depth", required_argument, 0, 'd'}, + {"select", required_argument, &option_flag, SELECT}, + {"unknown", required_argument, &option_flag, UNKNOWN}, + {"rsa", no_argument, &option_flag, RSA}, + {"radii", required_argument, &option_flag, RADII}, + {"deprecated", no_argument, &option_flag, DEPRECATED}, + // Deprecated options + {"foreach-residue-type", no_argument, 0, 'r'}, + {"foreach-residue", no_argument, 0, 'R'}, + {"print-as-B-values", no_argument, 0, 'B'}, + {"no-log", no_argument, 0, 'l'}, + {0,0,0,0} +}; + +#define NOARG_OPTIONS "hvwLSHYOCMm" +#define NOARG_DEPRECATED "BrRl" +#define ARG_OPTIONS "c:n:t:p:g:e:o:f:" +const char* options_string = ":" NOARG_OPTIONS NOARG_DEPRECATED ARG_OPTIONS; + +// State of app (most settings are stored here) +struct cli_state { + freesasa_parameters parameters; + freesasa_classifier *classifier_from_file; + const freesasa_classifier *classifier; + int structure_options; + int static_classifier; + int no_rel; + // chain groups + int n_chain_groups; + char** chain_groups; + // selection commands + int n_select; + char** select_cmd; + // output settings + int output_format, output_depth; + // Files + FILE *input, *output, *errlog; + +}; +//static struct cli_state state; + +struct analysis_results { + freesasa_node *tree; + freesasa_structure **structures; + int n_structures; +}; + +// Defaults +static void +init_state(struct cli_state *state) +{ + *state = (struct cli_state) { + .parameters = freesasa_default_parameters, + .classifier_from_file = NULL, + .classifier = NULL, + .structure_options = 0, + .static_classifier = 0, + .no_rel = 0, + .n_chain_groups = 0, + .chain_groups = NULL, + .n_select = 0, + .select_cmd = 0, + .output_format = 0, + .output_depth = FREESASA_OUTPUT_CHAIN, + .output = NULL, + .errlog = NULL, + }; +} + +static void +release_state(struct cli_state *state) +{ + if (state->classifier_from_file) + freesasa_classifier_free(state->classifier_from_file); + if (state->chain_groups) { + for (int i = 0; i < state->n_chain_groups; ++i) { + free(state->chain_groups[i]); + } + } + if (state->select_cmd) { + for (int i = 0; i < state->n_select; ++i) { + free(state->select_cmd[i]); + } + } + if (state->errlog) fclose(state->errlog); + if (state->output) fclose(state->output); + +} + +static void +addresses(FILE *out) +{ + fprintf(out, + "\n" REPORTBUG "\n" + "Home page: " HOMEPAGE "\n"); +} + +static void +help(void) +{ + printf("\nUsage: %s [options] pdb-file ...", program_name); + printf("\n %s [options] < pdb-file", program_name); + printf("\n %s (-h | --help | -v | --version | --deprecated)\n", program_name); + printf("\n" + "Options: [--shrake-rupley | --lee-richards] --probe-radius=FLOAT\n" + " --resolution=INTEGER -n-threads=INTEGER\n" + " [--radius-from-occupancy | --config-file FILE | --radii=(protor|naccess)]\n" + " --hetatm --hydrogen [--separate-models | --join-models] [--separate-chains |\n" + " --chain-groups=STRING...] --unknown=(guess|skip|halt)\n" + " --output FILE --error-file FILE --no-warnings --select=STRING...\n" + " --format=(" FORMAT_STRING ")... \n" + " --depth=(structure|chain|residue|atom)\n"); + printf("\nPARAMETERS\n" + " -S --shrake-rupley Use Shrake & Rupley algorithm\n" + " -L --lee-richards Use Lee & Richards algorithm [default]\n"); + printf(" -p R --probe-radius=R [default: %4.2f Å]\n" + " -n N --resolution=N [S&R default: %d] [L&R default: %d]\n", + FREESASA_DEF_PROBE_RADIUS, FREESASA_DEF_SR_N, FREESASA_DEF_LR_N); + if (USE_THREADS) { + printf( + " -t N --n-threads=N [default: %d]\n", + FREESASA_DEF_NUMBER_THREADS); + } + printf("\nRADIUS AND CLASS (maximum one of the following)\n" + " -O --radius-from-occupancy Read atomic radii from Occupancy in PDB\n" + " -c FILE --config-file=FILE Example files in 'share/'\n" + " --radii=(protor|naccess) [default: protor]\n"); + printf("\nINPUT\n" + " -H --hetatm Include HETATM entries from input\n" + " -Y --hydrogen Include hydrogen atoms, suppress warnings with -w\n" + " -m --join-models Join all MODELs in input into one structure\n" + " -C --separate-chains Calculate each chain separately\n" + " -M --separate-models Calculate each MODEL separately\n" + " --unknown=(guess|skip|halt) When unknown atom radius/class [default: guess]\n" + " -g G --chain-groups=G Each group will be treated separately. Examples:\n" + " '-g A', '-g A+B', '-g A -g B', '-g AB+CD'\n"); + printf("\nOUTPUT\n" + " -w --no-warnings Skip most warnings\n" + " -o FILE --output=FILE Redirect output\n" + " -e FILE --error-file=FILE Redirect errors\n" + " -f (...) --format=(" FORMAT_STRING ")\n" + " Output format, can be repeated. [default: log]\n"); + if (USE_JSON || USE_XML) { + printf( + " -d (...) --depth=(structure|chain|residue|atom)\n" + " Depth of JSON and XML output [default: chain]\n"); + } + printf(" --select=COMMAND Select atoms using Pymol select syntax, can be\n" + " repeated. Examples:\n" + " 'AR, resn ala+arg', 'chain_A, chain A'\n"); + addresses(stdout); +} + +static void +deprecated(void) +{ + fprintf(stderr, + "These options will disappear in later versions of FreeSASA.\n" + "Use --format instead\n\n" + " --rsa Equivalent to --format=rsa\n" + " -B --print-as-B-values Equivalent to --format=pdb\n" + " -r --foreach-residue-type Equivalent to --format=res\n" + " -R --foreach-residue Equivalent to --format=seq.\n" + " -l --no-log Log suppressed if other format selected.\n" + " Options has no effect." + "\n"); +} + +static void +short_help(void) +{ + fprintf(stderr, "Run '%s -h' for usage instructions.\n", + program_name); + addresses(stderr); +} + +static void +version(void) +{ + printf("%s\n", PACKAGE_STRING); + printf("License: MIT \n"); + printf("If you use this program for research, please cite:\n"); + printf(" Simon Mitternacht (2016) FreeSASA: An open source C\n" + " library for solvent accessible surface area calculations.\n" + " F1000Research 5:189.\n"); + addresses(stdout); +} + +/** error handling **/ + +static void +err_msg(const char* prefix, + const char* format, + ...) +{ + va_list arg; + va_start(arg, format); + fprintf(stderr, "%s: %s: ", program_name, prefix); + vfprintf(stderr, format, arg); + fputc('\n', stderr); + va_end(arg); + fflush(stderr); +} + +static void +exit_with_help(void) { + fputc('\n', stderr); + short_help(); + fputc('\n', stderr); + fflush(stderr); + exit(EXIT_FAILURE); +} + +#define warn(...) err_msg("warning", __VA_ARGS__) +#define error(...) err_msg("error", __VA_ARGS__) +#define abort_msg(...) do {error(__VA_ARGS__); exit_with_help();} while(0) + +static freesasa_structure ** +get_structures(FILE *input, + int *n, + const struct cli_state *state) +{ + freesasa_structure **structures = NULL; + + *n = 0; + if ((state->structure_options & FREESASA_SEPARATE_CHAINS) || + (state->structure_options & FREESASA_SEPARATE_MODELS)) { + structures = freesasa_structure_array(input, n, state->classifier, state->structure_options); + if (structures == NULL) abort_msg("invalid input"); + for (int i = 0; i < *n; ++i) { + if (structures[i] == NULL) abort_msg("invalid input"); + } + } else { + structures = malloc(sizeof(freesasa_structure*)); + if (structures == NULL) { + abort_msg("out of memory"); + } + *n = 1; + structures[0] = freesasa_structure_from_pdb(input, state->classifier, state->structure_options); + if (structures[0] == NULL) { + abort_msg("invalid input"); + } + } + + // get chain-groups (if requested) + if (state->n_chain_groups > 0) { + int n2 = *n; + for (int i = 0; i < state->n_chain_groups; ++i) { + for (int j = 0; j < *n; ++j) { + freesasa_structure* tmp = freesasa_structure_get_chains(structures[j], state->chain_groups[i]); + if (tmp != NULL) { + ++n2; + structures = realloc(structures, sizeof(freesasa_structure*)*n2); + if (structures == NULL) abort_msg("out of memory"); + structures[n2-1] = tmp; + } else { + abort_msg("at least one of chain(s) '%s' not found", state->chain_groups[i]); + } + } + } + *n = n2; + } + + return structures; +} + +static freesasa_node * +run_analysis(FILE *input, + const char *name, + const struct cli_state *state) +{ + int name_len = strlen(name); + freesasa_structure **structures = NULL; + freesasa_node *tree = freesasa_tree_new(); + int n = 0; + + if (tree == NULL) abort_msg("failed to initialize result-tree"); + + // read PDB file + structures = get_structures(input, &n, state); + if (n == 0) abort_msg("invalid input"); + + // perform calculation on each structure + for (int i = 0; i < n; ++i) { + char name_i[name_len+10]; + freesasa_node *tmp_tree; + + strcpy(name_i,name); + if (n > 1 && (state->structure_options & FREESASA_SEPARATE_MODELS)) + sprintf(name_i+strlen(name_i), ":%d", freesasa_structure_model(structures[i])); + + tmp_tree = freesasa_calc_tree(structures[i], &state->parameters, name_i); + if (tmp_tree == NULL) abort_msg("can't calculate SASA"); + + freesasa_node *structure_node = + freesasa_node_children(freesasa_node_children(tmp_tree)); + const freesasa_result *result = freesasa_node_structure_result(structure_node); + + // Calculate selections for each structure + if (state->n_select > 0) { + for (int c = 0; c < state->n_select; ++c) { + freesasa_selection *sel = freesasa_selection_new(state->select_cmd[c], structures[i], result); + if (sel != NULL) { + freesasa_node_structure_add_selection(structure_node, sel); + } else { + abort_msg("illegal selection"); + } + freesasa_selection_free(sel); + } + } + + if (freesasa_tree_join(tree, &tmp_tree) != FREESASA_SUCCESS) { + abort_msg("failed joining result-trees"); + } + + freesasa_structure_free(structures[i]); + } + + free(structures); + + return tree; +} + +static FILE* +fopen_werr(const char* filename, + const char* mode) +{ + FILE *f = fopen(filename, mode); + if (f == NULL) { + abort_msg("could not open file '%s'; %s", + filename, strerror(errno)); + } + return f; +} + +static void +state_add_chain_groups(const char* cmd, struct cli_state *state) +{ + int err = 0; + char *str; + const char *token; + + // check that string is valid + for (size_t i = 0; i < strlen(cmd); ++i) { + char a = cmd[i]; + if (a != '+' && + !(a >= 'a' && a <= 'z') && !(a >= 'A' && a <= 'Z') && + !(a >= '0' && a <= '9')) { + error("character '%c' not valid chain ID in --chain-groups, " + "valid characters are [A-z0-9] and '+' as separator", a); + ++err; + } + } + + //extract chain groups + if (err == 0) { + str = strdup(cmd); + token = strtok(str, "+"); + while (token) { + ++state->n_chain_groups; + state->chain_groups = realloc(state->chain_groups,sizeof(char*)*state->n_chain_groups); + if (state->chain_groups == NULL) { abort_msg("out of memory");} + state->chain_groups[state->n_chain_groups-1] = strdup(token); + token = strtok(0, "+"); + } + free(str); + } else { + abort_msg("aborting"); + } +} + +static void +state_add_select(const char* cmd, struct cli_state *state) +{ + ++state->n_select; + state->select_cmd = realloc(state->select_cmd, sizeof(char*)*state->n_select); + if (state->select_cmd == NULL) { + abort_msg("out of memory"); + } + state->select_cmd[state->n_select-1] = strdup(cmd); + if (state->select_cmd[state->n_select-1] == NULL) { + abort_msg("out of memory"); + } +} + +static void +state_add_unknown_option(const char *optarg, struct cli_state *state) +{ + if (strcmp(optarg, "skip") == 0) { + state->structure_options |= FREESASA_SKIP_UNKNOWN; + return; + } + if(strcmp(optarg, "halt") == 0) { + state->structure_options |= FREESASA_HALT_AT_UNKNOWN; + return; + } + if(strcmp(optarg, "guess") == 0) { + return; //default + } + abort_msg("unknown alternative to option --unknown: '%s'", optarg); +} + +static int +parse_output_format(const char *optarg) +{ + if (strcmp(optarg, "log") == 0) { + return FREESASA_LOG; + } + if (strcmp(optarg, "res") == 0) { + return FREESASA_RES; + } + if (strcmp(optarg, "seq") == 0) { + return FREESASA_SEQ; + } + if (strcmp(optarg, "rsa") == 0) { + return FREESASA_RSA; + } + if (strcmp(optarg, "json") == 0) { + if (USE_JSON) { + return FREESASA_JSON; + } else { + abort_msg("program was built without JSON support"); + } + } + if (strcmp(optarg, "xml") == 0) { + if (USE_XML) { + return FREESASA_XML; + } else { + abort_msg("program was built without XML support"); + } + } + if (strcmp(optarg, "pdb") == 0) { + return FREESASA_PDB; + } + abort_msg("unknown output format: '%s'", optarg); + return FREESASA_FAIL; // to avoid compiler warnings +} + +static int +parse_output_depth(const char *optarg) { + if (strcmp("structure", optarg) == 0) { + return FREESASA_OUTPUT_STRUCTURE; + } + if (strcmp("chain", optarg) == 0) { + return FREESASA_OUTPUT_CHAIN; + } + if (strcmp("residue", optarg) == 0) { + return FREESASA_OUTPUT_RESIDUE; + } + if (strcmp("atom", optarg) == 0) { + return FREESASA_OUTPUT_ATOM; + } + abort_msg("output depth '%s' not allowed, " + "can only be 'structure', 'chain', 'residue' or 'atom'", + optarg); + return FREESASA_FAIL; // to avoid compiler warnings +} + +static void +state_set_static_classifier(const char *optarg, struct cli_state *state) +{ + if (strcmp("naccess", optarg) == 0) { + state->classifier = &freesasa_naccess_classifier; + } else if (strcmp("protor", optarg) == 0) { + state->classifier = &freesasa_protor_classifier; + } else { + abort_msg("config '%s' not allowed, " + "can only be 'protor' or 'naccess')", optarg); + } + state->static_classifier = 1; +} + +// Parse command line arguments and transform state +// accordingly. Parameter state assumed to be initialized to default. +static int +parse_arg(int argc, char **argv, struct cli_state *state) +{ + int alg_set = 0; + char opt; + int n_opt = 'z'+1; + char opt_set[n_opt]; + int option_index = 0; + + memset(opt_set, 0, n_opt); + + while ((opt = getopt_long(argc, argv, options_string, + long_options, &option_index)) != -1) { + opt_set[(int)opt] = 1; + // Assume arguments starting with dash are actually missing arguments + if (optarg != NULL && optarg[0] == '-') { + if (option_index > 0) abort_msg("missing argument? Value '%s' cannot be argument to '--%s'.\n", + program_name,optarg, long_options[option_index].name); + else abort_msg("missing argument? Value '%s' cannot be argument to '-%c'.\n", + optarg,opt); + } + switch(opt) { + case 0: + switch(long_options[option_index].val) { + case SELECT: + state_add_select(optarg, state); + break; + case UNKNOWN: + state_add_unknown_option(optarg, state); + break; + case RSA: + state->output_format = FREESASA_RSA; + break; + case RADII: + state_set_static_classifier(optarg, state); + break; + case DEPRECATED: + deprecated(); + exit(EXIT_SUCCESS); + default: + abort(); // what does this even mean? + } + break; + case 'h': + help(); + exit(EXIT_SUCCESS); + case 'v': + version(); + exit(EXIT_SUCCESS); + case 'e': + state->errlog = fopen_werr(optarg, "w"); + freesasa_set_err_out(state->errlog); + break; + case 'o': + if (state->output != NULL) { + abort_msg("option --output can only be set once"); + } + state->output = fopen_werr(optarg, "w"); + break; + case 'f': + state->output_format |= parse_output_format(optarg); + break; + case 'd': + state->output_depth = parse_output_depth(optarg); + break; + case 'w': + freesasa_set_verbosity(FREESASA_V_NOWARNINGS); + break; + case 'c': { + FILE *cf = fopen_werr(optarg, "r"); + state->classifier = state->classifier_from_file = freesasa_classifier_from_file(cf); + if (state->classifier_from_file == NULL) abort_msg("can't read file '%s'", optarg); + state->no_rel = 1; + break; + } + case 'n': + state->parameters.shrake_rupley_n_points = atoi(optarg); + state->parameters.lee_richards_n_slices = atoi(optarg); + if (state->parameters.shrake_rupley_n_points <= 0) + abort_msg("resolution needs to be at least 1 (20 recommended minum for S&R, 5 for L&R)"); + break; + case 'S': + state->parameters.alg = FREESASA_SHRAKE_RUPLEY; + ++alg_set; + break; + case 'L': + state->parameters.alg = FREESASA_LEE_RICHARDS; + ++alg_set; + break; + case 'p': + state->parameters.probe_radius = atof(optarg); + if (state->parameters.probe_radius <= 0) + abort_msg("probe radius must be 0 or larger"); + break; + case 'H': + state->structure_options |= FREESASA_INCLUDE_HETATM; + break; + case 'Y': + state->structure_options |= FREESASA_INCLUDE_HYDROGEN; + break; + case 'O': + state->structure_options |= FREESASA_RADIUS_FROM_OCCUPANCY; + state->no_rel = 1; + break; + case 'M': + state->structure_options |= FREESASA_SEPARATE_MODELS; + break; + case 'm': + state->structure_options |= FREESASA_JOIN_MODELS; + break; + case 'C': + state->structure_options |= FREESASA_SEPARATE_CHAINS; + break; + case 'g': + state_add_chain_groups(optarg, state); + break; + case 't': + if (USE_THREADS) { + state->parameters.n_threads = atoi(optarg); + if (state->parameters.n_threads < 1) abort_msg("number of threads must be 1 or larger"); + } else { + abort_msg("option '-t' only defined if program compiled with thread support"); + } + break; + // Deprecated options + case 'r': + warn("option '-r' deprecated, use '-f res' or '--format=res' instead"); + state->output_format |= FREESASA_RES; + break; + case 'R': + warn("option '-R' deprecated, use '-f seq' or '--format=seq' instead"); + state->output_format |= FREESASA_SEQ; + break; + case 'B': + warn("option '-B' deprecated, use '-f pdb' or '--format=pdb' instead"); + state->output_format |= FREESASA_PDB; + break; + case 'l': + warn("option '-l' deprecated, has no effect."); + break; + // Errors + case ':': + abort_msg("option '-%c' missing argument"); + break; + case '?': + default: + if (optopt == 0) { + abort_msg("unknown option '%s'", argv[optind-1]); + } else { + abort_msg("unknown option '-%c'", optopt); + } + break; + } + } + if (state->output == NULL) state->output = stdout; + if (alg_set > 1) abort_msg("multiple algorithms specified"); + if (state->output_format == 0) state->output_format = FREESASA_LOG; + if (opt_set['m'] && opt_set['M']) abort_msg("the options -m and -M can't be combined"); + if (opt_set['g'] && opt_set['C']) abort_msg("the options -g and -C can't be combined"); + if (opt_set['c'] && state->static_classifier) abort_msg("the options -c and --radii cannot be combined"); + if (opt_set['O'] && state->static_classifier) abort_msg("the options -O and --radii cannot be combined"); + if (opt_set['c'] && opt_set['O']) abort_msg("the options -c and -O can't be combined"); + if (state->output_format == FREESASA_RSA && (opt_set['c'] || opt_set['O'])) { + warn("will skip REL columns in RSA when custom atomic radii selected"); + } + if (state->output_format == FREESASA_RSA && (opt_set['C'] || opt_set['M'])) + abort_msg("the RSA format can not be used with the options -C or -M, " + "it does not support several results in one file"); + if (state->output_format & FREESASA_LOG) { + fprintf(state->output, "## %s ##\n", PACKAGE_STRING); + } + + return optind; +} + +int +main(int argc, + char **argv) +{ + struct cli_state state; + FILE *input = NULL; + int optind = 0; + + freesasa_node *tree = freesasa_tree_new(); + if (tree == NULL) abort_msg("error initializing calculation"); + + init_state(&state); + + optind = parse_arg(argc, argv, &state); + + if (argc > optind) { + for (int i = optind; i < argc; ++i) { + freesasa_node *tmp; + input = fopen_werr(argv[i], "r"); + tmp = run_analysis(input, argv[i], &state); + freesasa_tree_join(tree, &tmp); + fclose(input); + } + } else { + if (!isatty(STDIN_FILENO)) { + freesasa_node *tmp; + tmp = run_analysis(stdin, "stdin", &state); + freesasa_tree_join(tree, &tmp); + } + else abort_msg("no input", program_name); + } + + freesasa_tree_export(state.output, tree, state.output_format | state.output_depth | (state.no_rel ? FREESASA_OUTPUT_SKIP_REL : 0)); + freesasa_node_free(tree); + + release_state(&state); + + return EXIT_SUCCESS; +} + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/nb.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/nb.c new file mode 100644 index 0000000000000000000000000000000000000000..c4ae9806c435f89ccad25f2e086ff89dfefd3e69 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/nb.c @@ -0,0 +1,555 @@ +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include +#include "freesasa_internal.h" +#include "nb.h" + +#ifndef FREESASA_NB_CHUNK +#define FREESASA_NB_CHUNK 128 +#endif + +typedef struct cell cell; +struct cell { + cell *nb[17]; //! includes self, only forward neighbors + int *atom; //! indices of the atoms/coordinates in a cell + int n_nb; //! number of neighbors to cell + int n_atoms; //! number of atoms in cell +}; + +static cell empty_cell = {{NULL,NULL,NULL,NULL,NULL,NULL,NULL,NULL, + NULL,NULL,NULL,NULL,NULL,NULL,NULL,NULL,NULL}, + NULL, 0, 0}; + +//! cell lists, divide space into boxes +typedef struct cell_list { + cell *cell; //! the cells + int n; //! number of cells + int nx, ny, nz; //! number of cells along each axis + double d; //! cell size + double x_max, x_min; + double y_max, y_min; + double z_max, z_min; +} cell_list; + +static struct cell_list empty_cell_list = {NULL,0,0,0,0,0,0,0,0,0,0,0}; + +//! Finds the bounds of the cell list and writes them to the provided cell list +static void +cell_list_bounds(cell_list *c, + const coord_t *coord) +{ + const int n = freesasa_coord_n(coord); + double d = c->d; + const double * restrict v = freesasa_coord_i(coord,0); + double x=v[0],X=v[0],y=v[1],Y=v[1],z=v[2],Z=v[2]; + for (int i = 1; i < n; ++i) { + v = freesasa_coord_i(coord,i); + x = fmin(v[0],x); + X = fmax(v[0],X); + y = fmin(v[1],y); + Y = fmax(v[1],Y); + z = fmin(v[2],z); + Z = fmax(v[2],Z); + } + c->x_min = x - d/2.; + c->x_max = X + d/2.; + c->y_min = y - d/2.; + c->y_max = Y + d/2.; + c->z_min = z - d/2.; + c->z_max = Z + d/2.; + c->nx = ceil((c->x_max - c->x_min)/d); + c->ny = ceil((c->y_max - c->y_min)/d); + c->nz = ceil((c->z_max - c->z_min)/d); + c->n = c->nx*c->ny*c->nz; +} + +static inline int +cell_index(const cell_list *c, + int ix, + int iy, + int iz) +{ + assert(ix >= 0 && ix < c->nx); + assert(iy >= 0 && iy < c->ny); + return ix + c->nx*(iy + c->ny*iz); +} + +//! Fill the neighbor list for a given cell, only "forward" neighbors considered +static void +fill_nb(cell_list *c, + int ix, + int iy, + int iz) +{ + cell *cell = &c->cell[cell_index(c,ix,iy,iz)]; + int n = 0; + int xmin = ix > 0 ? ix - 1 : 0; + int xmax = ix < c->nx - 1 ? ix + 1 : ix; + int ymin = iy > 0 ? iy - 1 : 0; + int ymax = iy < c->ny - 1 ? iy + 1 : iy; + int zmin = iz > 0 ? iz - 1 : 0; + int zmax = iz < c->nz - 1 ? iz + 1 : iz; + for (int i = xmin; i <= xmax; ++i) { + for (int j = ymin; j <= ymax; ++j) { + for (int k = zmin; k <= zmax; ++k) { + /* Scalar product between (i-ix,j-iy,k-iz) and (1,1,1) should + be non-negative. Using only forward neighbors means + there's no double counting when comparing cells */ + if (i-ix+j-iy+k-iz >= 0) { + cell->nb[n] = &c->cell[cell_index(c,i,j,k)]; + ++n; + } + } + } + } + cell->n_nb = n; + assert(n > 0); +} + +//! find neighbors to all cells +static void +get_nb(cell_list *c) +{ + for (int ix = 0; ix < c->nx; ++ix) { + for (int iy = 0; iy < c->ny; ++iy) { + for (int iz = 0; iz < c->nz; ++iz) { + fill_nb(c,ix,iy,iz); + } + } + } +} + +//! Get the cell index of a given atom +static int +coord2cell_index(const cell_list *c, + const double * restrict xyz) +{ + double d = c->d; + int ix = (int)((xyz[0] - c->x_min)/d); + int iy = (int)((xyz[1] - c->y_min)/d); + int iz = (int)((xyz[2] - c->z_min)/d); + return cell_index(c,ix,iy,iz); +} + +/** + Assigns cells to each coordinate. Returns FREESASA_FAIL if realloc + fails, FREESASA_SUCCESS else. + */ +static int +fill_cells(cell_list *c, + const coord_t *coord) +{ + for (int i = 0; i < c->n; ++i) { + c->cell[i].n_atoms = 0; + } + for (int i = 0; i < freesasa_coord_n(coord); ++i) { + const double * restrict v = freesasa_coord_i(coord,i); + cell *cell; + int *a; + cell = &c->cell[coord2cell_index(c,v)]; + ++cell->n_atoms; + a = cell->atom; + cell->atom = realloc(cell->atom,sizeof(int)*cell->n_atoms); + if (!cell->atom) { cell->atom = a; return mem_fail(); } + cell->atom[cell->n_atoms-1] = i; + } + return FREESASA_SUCCESS; +} + +//! Frees an object created by cell_list_new(). +static void +cell_list_free(cell_list *c) +{ + if (c) { + if (c->cell) for (int i = 0; i < c->n; ++i) free(c->cell[i].atom); + free(c->cell); + free(c); + } +} + +/** + Creates a cell list with provided cell-size assigning cells to + each of the provided coordinates. The created cell list should be + freed using cell_list_free(). + + Returns NULL if there are malloc fails. + */ +static cell_list* +cell_list_new(double cell_size, + const coord_t *coord) +{ + assert(cell_size > 0); + assert(coord); + + cell_list *c = malloc(sizeof(cell_list)); + if (!c) {mem_fail(); return NULL;} + + *c = empty_cell_list; + + c->d = cell_size; + cell_list_bounds(c,coord); + + c->cell = malloc(sizeof(cell)*c->n); + if (!c->cell) { + cell_list_free(c); + mem_fail(); + return NULL; + } + + for (int i = 0; i < c->n; ++i) + c->cell[i] = empty_cell; + + if (fill_cells(c,coord)) { + cell_list_free(c); + mem_fail(); + return NULL; + } + + get_nb(c); + return c; +} + +//! assumes max value in a is positive +static double +max_array(const double *a, + int n) +{ + double max = 0; + for (int i = 0; i < n; ++i) { + max = fmax(a[i],max); + } + return max; +} + +/** + Allocate memory for ::nb_list object. Tries to free everything + and returns NULL if malloc somewhere along the way. + */ +static nb_list* +freesasa_nb_alloc(int n) +{ + assert(n > 0); + nb_list *nb = malloc(sizeof(nb_list)); + if (!nb) {mem_fail(); return NULL;} + + nb->n = n; + + // in case the mallocs break, we can clean up in a safer way + nb->nn = NULL; + nb->nb = NULL; + nb->capacity = NULL; + nb->xyd = nb->xd = nb->yd = NULL; + + nb->nn = malloc(sizeof(int)*n); + nb->nb = malloc(sizeof(int *)*n); + nb->xyd = malloc(sizeof(double *)*n); + nb->xd = malloc(sizeof(double *)*n); + nb->yd = malloc(sizeof(double *)*n); + nb->capacity = malloc(sizeof(int)*n); + + if (!nb->nn || !nb->nb || !nb->xyd || + !nb->xd || !nb->yd || !nb->capacity) { + free(nb->nn); free(nb->nb); free(nb->xyd); + free(nb->xd); free(nb->yd); free(nb->capacity); + free(nb); + mem_fail(); + return NULL; + } + + for (int i=0; i < n; ++i) { + nb->nn[i] = 0; + nb->capacity[i] = FREESASA_NB_CHUNK; + // again prepare for a potential cleanup + nb->nb[i] = NULL; + nb->xyd[i] = nb->xd[i] = nb->yd[i] = NULL; + } + for (int i=0; i < n; ++i) { + nb->nb[i] = malloc(sizeof(int)*FREESASA_NB_CHUNK); + nb->xyd[i] = malloc(sizeof(double)*FREESASA_NB_CHUNK); + nb->xd[i] = malloc(sizeof(double)*FREESASA_NB_CHUNK); + nb->yd[i] = malloc(sizeof(double)*FREESASA_NB_CHUNK); + if (!nb->nb[i] || !nb->xyd[i] || !nb->xd[i] || !nb->yd[i]) { + freesasa_nb_free(nb); + mem_fail(); + return NULL; + } + } + return nb; +} + +void +freesasa_nb_free(nb_list *nb) +{ + int n; + if (nb != NULL) { + n = nb->n; + if (nb->nb) for (int i = 0; i < n; ++i) free(nb->nb[i]); + if (nb->xyd) for (int i = 0; i < n; ++i) free(nb->xyd[i]); + if (nb->xd) for (int i = 0; i < n; ++i) free(nb->xd[i]); + if (nb->yd) for (int i = 0; i < n; ++i) free(nb->yd[i]); + free(nb->nb); + free(nb->nn); + free(nb->capacity); + free(nb->xyd); + free(nb->xd); + free(nb->yd); + free(nb); + } +} + +/** + Increases sizes of arrays when they cross a threshold. Returns + FREESASA_FAIL if realloc fails, FREESASA_SUCCESS else + */ +static int +chunk_up(nb_list *nb_list, + int i) +{ + int nni = nb_list->nn[i]; + + if (nni > nb_list->capacity[i]) { + int **nbi = &nb_list->nb[i]; + int *nbi_b = *nbi; + double **xydi = &nb_list->xyd[i]; + double **xdi = &nb_list->xd[i]; + double **ydi = &nb_list->yd[i]; + double *xydi_b = *xydi, *xdi_b = *xdi, *ydi_b = *ydi; + int new_cap = (nb_list->capacity[i] += FREESASA_NB_CHUNK); + + *nbi = realloc(*nbi,sizeof(int)*new_cap); + if (*nbi == NULL) { nb_list->nb[i] = nbi_b; return mem_fail(); } + + *xydi = realloc(*xydi,sizeof(double)*new_cap); + if (*xydi == NULL) { nb_list->xyd[i] = xydi_b; return mem_fail(); } + + *xdi = realloc(*xdi,sizeof(double)*new_cap); + if (*xdi == NULL) { nb_list->xd[i] = xdi_b; return mem_fail(); } + + *ydi = realloc(*ydi,sizeof(double)*new_cap); + if (*ydi == NULL) { nb_list->yd[i] = ydi_b; return mem_fail(); } + } + return FREESASA_SUCCESS; +} + +/** + Assumes the coordinates i and j have been determined to be + neighbors and adds them both to the provided nb lists, + symmetrically. + + Returns FREESASA_FAIL if can't allocate memory. FREESASA_SUCCESS + else. +*/ +static int +nb_add_pair(nb_list *nb_list, + int i, + int j, + double dx, + double dy) +{ + assert(i != j); + + int ** nb; + int * nn = nb_list->nn; + int nni, nnj; + double ** xyd; + double ** xd; + double ** yd; + double d; + + nni = nn[i]++; + nnj = nn[j]++; + + if (chunk_up(nb_list,i)) return mem_fail(); + if (chunk_up(nb_list,j)) return mem_fail(); + + nb = nb_list->nb; + xyd = nb_list->xyd; + xd = nb_list->xd; + yd = nb_list->yd; + + nb[i][nni] = j; + nb[j][nnj] = i; + + d = sqrt(dx*dx+dy*dy); + + xyd[i][nni] = d; + xyd[j][nnj] = d; + + xd[i][nni] = dx; + xd[j][nnj] = -dx; + yd[i][nni] = dy; + yd[j][nnj] = -dy; + + return FREESASA_SUCCESS; +} + +/** + Fills the nb list for all contacts between coordinates + belonging to the cells ci and cj. Handles the case ci == cj + correctly. +*/ +static int +nb_calc_cell_pair(nb_list *nb_list, + const coord_t *coord, + const double *radii, + const cell *ci, + const cell *cj) +{ + const double * restrict v = freesasa_coord_all(coord); + double ri, rj, xi, yi, zi, xj, yj, zj, + dx, dy, dz, cut2; + int i,j,ia,ja; + + for (i = 0; i < ci->n_atoms; ++i) { + ia = ci->atom[i]; + ri = radii[ia]; + xi = v[ia*3]; yi = v[ia*3+1]; zi = v[ia*3+2]; + if (ci == cj) j = i+1; + else j = 0; + // the following loop is performance critical + for (; j < cj->n_atoms; ++j) { + ja = cj->atom[j]; + rj = radii[ja]; + xj = v[ja*3]; yj = v[ja*3+1]; zj = v[ja*3+2]; + cut2 = (ri+rj)*(ri+rj); + dx = xj-xi; dy = yj-yi; dz = zj-zi; + if (dx*dx + dy*dy + dz*dz < cut2) { + if (nb_add_pair(nb_list,ia,ja,dx,dy)) + return mem_fail(); + } + } + } + return FREESASA_SUCCESS; +} + +/** + Iterates through the cells and records all contacts in the + provided nb list + */ +static int +nb_fill_list(nb_list *nb_list, + cell_list *c, + const coord_t *coord, + const double *radii) +{ + int nc = c->n; + for (int ic = 0; ic < nc; ++ic) { + const cell *ci = &c->cell[ic]; + for (int jc = 0; jc < ci->n_nb; ++jc) { + const cell *cj = ci->nb[jc]; + if (nb_calc_cell_pair(nb_list,coord,radii,ci,cj)) + return mem_fail(); + } + } + return FREESASA_SUCCESS; +} + +nb_list* +freesasa_nb_new(const coord_t *coord, + const double *radii) +{ + if (coord == NULL || radii == NULL) return NULL; + double cell_size; + cell_list *c; + int n = freesasa_coord_n(coord); + nb_list *nb = freesasa_nb_alloc(n); + + if (!nb) { + mem_fail(); + return NULL; + } + + cell_size = 2*max_array(radii,n); + assert(cell_size > 0); + c = cell_list_new(cell_size,coord); + if (c == NULL || + nb_fill_list(nb,c,coord,radii)) { + mem_fail(); + freesasa_nb_free(nb); + nb = NULL; + } + + // the cell lists are only a tool to generate the neighbor lists + cell_list_free(c); + + return nb; +} + +int +freesasa_nb_contact(const nb_list *nb, + int i, + int j) +{ + assert(nb != NULL); + assert(i < nb->n && i >= 0); + assert(j < nb->n && j >= 0); + for (int k = 0; k < nb->nn[i]; ++k) { + if (nb->nb[i][k] == j) return 1; + } + return 0; +} + +#if USE_CHECK +#include +#include + +START_TEST (test_cell) { + const int n_atoms = 6; + static const double v[] = {0,0,0, 1,1,1, -1,1,-1, 2,0,-2, 2,2,0, -5,5,5}; + static const double r[] = {4,2,2,2,2,2}; + double r_max; + cell_list *c; + coord_t *coord = freesasa_coord_new(); + freesasa_coord_append(coord,v,n_atoms); + r_max = max_array(r,n_atoms); + ck_assert(fabs(r_max-4) < 1e-10); + c = cell_list_new(r_max,coord); + ck_assert(c != NULL); + ck_assert(c->cell != NULL); + ck_assert(fabs(c->d - r_max) < 1e-10); + // check bounds + ck_assert(c->x_min < -5); + ck_assert(c->x_max > 2); + ck_assert(c->y_min < 0); + ck_assert(c->y_max > 5); + ck_assert(c->z_min < -2); + ck_assert(c->z_max > 5); + // check number of cells + ck_assert(c->nx*c->d >= 7); + ck_assert(c->nx <= ceil(7/r_max)+1); + ck_assert(c->ny*c->d >= 5); + ck_assert(c->ny <= ceil(5/r_max)+1); + ck_assert(c->nz*c->d >= 7); + ck_assert(c->nz <= ceil(7/r_max)+1); + ck_assert_int_eq(c->n, c->nx*c->ny*c->nz); + // check the individual cells + int na = 0; + ck_assert_int_eq(c->cell[0].n_nb,8); + ck_assert_int_eq(c->cell[c->n-1].n_nb,1); + for (int i = 0; i < c->n; ++i) { + cell ci = c->cell[i]; + ck_assert(ci.n_atoms >= 0); + if (ci.n_atoms > 0) ck_assert(ci.atom != NULL); + ck_assert_int_ge(ci.n_nb, 1); + ck_assert_int_le(ci.n_nb, 17); + na += ci.n_atoms; + } + ck_assert_int_eq(na,n_atoms); + cell_list_free(c); + freesasa_coord_free(coord); +} +END_TEST + +TCase * +test_nb_static() +{ + TCase *tc = tcase_create("nb.c static"); + tcase_add_test(tc, test_cell); + + return tc; +} + +#endif //USE_CHECK diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/nb.h b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/nb.h new file mode 100644 index 0000000000000000000000000000000000000000..66a82c791c0d0fd8f0d2edc86c278a927ed16007 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/nb.h @@ -0,0 +1,67 @@ +#ifndef FREESASA_NB_H +#define FREESASA_NB_H + +#include +#include "coord.h" +/** + @file + @author Simon Mitternacht + + Functions to compute neighbor lists. The function + freesasa_nb_contact() is mainly intended for checking consistency, + in performance-critical code it is advisible to use the struct (as + demonstrated in sasa_lr.c and sasa_sr.c). + */ + +//! Neighbor list +typedef struct { + int n; //!< number of elements + int **nb; //!< neighbors to each element + int *nn; //!< number of neighbors to each element + double **xyd; //!< distance between neighbors in xy-plane + double **xd; //!< signed distance between neighbors along x-axis + double **yd; //!< signed distance between neighbors along y-axis + int *capacity; //!< keeps track of memory chunks (don't change this) +} nb_list; + +/** + Creates a neigbor list based on a set of coordinates with + corresponding sphere radii. + + Implemented using cell lists, giving O(N) performance. Should be + freed with freesasa_nb_free(). For efficient calculations + using this list the members of the returned struct should be used + directly and not freesasa_nb_contact(). + + @param coord a set of coordinates + @param radii radii for the coordinates + @return a neigbor list. Returns NULL if either argument is null or + if there were any problems constructing the list (see error + messages). + */ +nb_list * +freesasa_nb_new(const coord_t *coord, + const double *radii); + +/** + Frees a neigbor list created by freesasa_nb_new(). + + @param nb The neigbor list to free + */ +void +freesasa_nb_free(nb_list *nb); + +/** + Checks if two atoms are in contact. Only included for reference. + + @param nb The neigbor list + @param i Index of first coordinate + @param j Index of second coordinate + @return 1 if contact, 0 else. + */ +int +freesasa_nb_contact(const nb_list *nb, + int i, + int j); + +#endif /* FREESASA_NB_H*/ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/nb.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/nb.o new file mode 100644 index 0000000000000000000000000000000000000000..1234e1860aa0625e2bd48795ef83d1aa0d32e678 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/nb.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/node.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/node.c new file mode 100644 index 0000000000000000000000000000000000000000..c837a8702f4167515b9aa04b28f5d9de33b4e314 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/node.c @@ -0,0 +1,723 @@ +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include +#include "freesasa_internal.h" +#include "classifier.h" + +struct atom_properties { + int is_polar; + int is_bb; + double radius; + char *pdb_line; +}; + +struct residue_properties { + int n_atoms; + char *number; + freesasa_nodearea *reference; +}; + +struct chain_properties { + int n_residues; +}; + +struct structure_properties { + int n_chains; + int n_atoms; + int model; + char *chain_labels; + freesasa_result *result; + freesasa_selection **selection; // NULL terminated array +}; + +struct result_properties { + char *classified_by; + freesasa_parameters parameters; + int n_structures; +}; + +struct freesasa_node { + char *name; + freesasa_nodetype type; + union properties { + struct atom_properties atom; + struct residue_properties residue; + struct chain_properties chain; + struct structure_properties structure; + struct result_properties result; + } properties; + freesasa_nodearea *area; + freesasa_node *parent; + freesasa_node *children; + freesasa_node *next; +}; + +const freesasa_nodearea freesasa_nodearea_null = {NULL, 0, 0, 0, 0, 0, 0}; + +static freesasa_node * +node_new(const char *name) +{ + freesasa_node *node = malloc(sizeof(freesasa_node)); + + if (node == NULL) { + goto memerr; + } + + *node = (freesasa_node) { + .name = NULL, + .type = FREESASA_NODE_ATOM, + .area = NULL, + .parent = NULL, + .children = NULL, + .next = NULL + }; + + if (name) { + node->name = strdup(name); + if (node->name == NULL) { + goto memerr; + } + } + return node; + + memerr: + free(node); + mem_fail(); + return NULL; +} + +static void +node_free(freesasa_node *node) +{ + if (node != NULL) { + freesasa_node *current = node->children, *next; + while (current) { + next = current->next; + node_free(current); + current = next; + } + free(node->name); + free(node->area); + + switch(node->type) { + case FREESASA_NODE_ATOM: + free(node->properties.atom.pdb_line); + break; + case FREESASA_NODE_RESIDUE: + free(node->properties.residue.reference); + free(node->properties.residue.number); + break; + case FREESASA_NODE_STRUCTURE: + free(node->properties.structure.chain_labels); + freesasa_result_free(node->properties.structure.result); + freesasa_selection **sel = node->properties.structure.selection; + if (sel) { + while(*sel) { + freesasa_selection_free(*sel); + ++sel; + } + } + free(node->properties.structure.selection); + break; + case FREESASA_NODE_RESULT: + free(node->properties.result.classified_by); + break; + default: + break; + } + free(node); + } +} + +typedef freesasa_node* (*node_generator)(const freesasa_structure*, + const freesasa_result*, + int index); + +static int +node_add_area(freesasa_node *node, + const freesasa_structure *structure, + const freesasa_result *result) +{ + freesasa_node *child = NULL; + + if (node->type == FREESASA_NODE_RESULT || node->type == FREESASA_NODE_ATOM) { + return FREESASA_SUCCESS; + } + + node->area = malloc(sizeof(freesasa_nodearea)); + if (node->area == NULL) { + return mem_fail(); + } + + *node->area = freesasa_nodearea_null; + node->area->name = node->name; + + child = node->children; + while (child) { + freesasa_add_nodearea(node->area, child->area); + child = child->next; + } + + return FREESASA_SUCCESS; +} + +static freesasa_node * +node_gen_children(freesasa_node* parent, + const freesasa_structure *structure, + const freesasa_result *result, + int first, + int last, + node_generator ng) +{ + freesasa_node *child, *first_child; + + first_child = ng(structure, result, first); + + if (first_child == NULL){ + fail_msg(""); + return NULL; + } + + first_child->parent = parent; + child = parent->children = first_child; + + for (int i = first+1; i <= last; ++i) { + child->next = ng(structure, result, i); + if (child->next == NULL){ + fail_msg(""); + return NULL; + } + child = child->next; + child->parent = parent; + } + child->next = NULL; + + node_add_area(parent, structure, result); + + return first_child; +} + +static freesasa_node * +node_atom(const freesasa_structure *structure, + const freesasa_result *result, + int atom_index) +{ + freesasa_node *atom = + node_new(freesasa_structure_atom_name(structure, atom_index)); + const char *line; + + if (atom == NULL) { + fail_msg(""); + return NULL; + } + + atom->type = FREESASA_NODE_ATOM; + atom->properties.atom = (struct atom_properties) { + .is_polar = freesasa_structure_atom_class(structure, atom_index) == FREESASA_ATOM_POLAR, + .is_bb = freesasa_atom_is_backbone(atom->name), + .radius = freesasa_structure_atom_radius(structure, atom_index), + .pdb_line = NULL, + }; + + line = freesasa_structure_atom_pdb_line(structure, atom_index); + if (line != NULL) { + atom->properties.atom.pdb_line = strdup(line); + if (atom->properties.atom.pdb_line == NULL) { + mem_fail(); + goto cleanup; + } + } + + atom->area = malloc(sizeof(freesasa_nodearea)); + if (atom->area == NULL) { + mem_fail(); + goto cleanup; + } + + atom->area->name = atom->name; + freesasa_atom_nodearea(atom->area, structure, result, atom_index); + + return atom; + + cleanup: + node_free(atom); + return NULL; +} + +static freesasa_node * +node_residue(const freesasa_structure *structure, + const freesasa_result *result, + int residue_index) +{ + freesasa_node *residue = NULL; + const freesasa_nodearea *ref; + int first, last; + + residue = node_new(freesasa_structure_residue_name(structure, residue_index)); + + if (residue == NULL) { + fail_msg(""); + return NULL; + } + + residue->type = FREESASA_NODE_RESIDUE; + + freesasa_structure_residue_atoms(structure, residue_index, &first, &last); + residue->properties.residue.n_atoms = last - first + 1; + + residue->properties.residue.number = strdup(freesasa_structure_residue_number(structure, residue_index)); + if (residue->properties.residue.number == NULL) { + mem_fail(); + goto cleanup; + } + + ref = freesasa_structure_residue_reference(structure, residue_index); + if (ref != NULL) { + residue->properties.residue.reference = malloc(sizeof(freesasa_nodearea)); + if (residue->properties.residue.reference == NULL) { + mem_fail(); + goto cleanup; + } + // TODO copy name string too + *residue->properties.residue.reference = *ref; + } + + if (node_gen_children(residue, structure, result, first, + last, node_atom) == NULL) { + goto cleanup; + } + + return residue; + + cleanup: + node_free(residue); + return NULL; +} + +static freesasa_node * +node_chain(const freesasa_structure *structure, + const freesasa_result *result, + int chain_index) +{ + const char *chains = freesasa_structure_chain_labels(structure); + char name[2] = {chains[chain_index], '\0'}; + freesasa_node *chain = NULL; + int first_atom, last_atom, first_residue, last_residue; + + assert(strlen(chains) > chain_index); + + freesasa_structure_chain_atoms(structure, chains[chain_index], + &first_atom, &last_atom); + + chain = node_new(name); + if (chain == NULL) { + fail_msg(""); + return NULL; + } + + chain->type = FREESASA_NODE_CHAIN; + freesasa_structure_chain_residues(structure, name[0], + &first_residue, &last_residue); + chain->properties.chain.n_residues = last_residue - first_residue + 1; + + if (node_gen_children(chain, structure, result, + first_residue, last_residue, + node_residue) == NULL) { + fail_msg(""); + node_free(chain); + return NULL; + } + + return chain; +} + +static freesasa_node * +node_structure(const freesasa_structure *structure, + const freesasa_result *result, + int dummy_index) +{ + freesasa_node *node = NULL; + node = node_new(freesasa_structure_chain_labels(structure)); + + if (node == NULL) { + fail_msg(""); + return NULL; + } + + node->type = FREESASA_NODE_STRUCTURE; + node->properties.structure.n_chains = freesasa_structure_n_chains(structure); + node->properties.structure.n_atoms = freesasa_structure_n(structure); + node->properties.structure.result = NULL; + node->properties.structure.selection = NULL; + node->properties.structure.chain_labels = strdup(freesasa_structure_chain_labels(structure)); + node->properties.structure.model = freesasa_structure_model(structure); + + if (node->properties.structure.chain_labels == NULL) { + mem_fail(); + goto cleanup; + } + + node->properties.structure.result = freesasa_result_clone(result); + + if (node->properties.structure.result == NULL) { + fail_msg(""); + goto cleanup; + } + + if (node_gen_children(node, structure, result, 0, + freesasa_structure_n_chains(structure)-1, + node_chain) == NULL) { + fail_msg(""); + goto cleanup; + } + + return node; + cleanup: + node_free(node); + return NULL; +} + +freesasa_node * +freesasa_tree_new(void) +{ + freesasa_node *tree = node_new(NULL); + if (tree != NULL) { + tree->type = FREESASA_NODE_ROOT; + } + return tree; +} + +freesasa_node * +freesasa_tree_init(const freesasa_result *result, + const freesasa_structure *structure, + const char *name) +{ + freesasa_node *tree = node_new(NULL); + + tree->type = FREESASA_NODE_ROOT; + + if (tree == NULL) { + fail_msg(""); + } else if (freesasa_tree_add_result(tree, result, structure, name) == FREESASA_FAIL) { + fail_msg(""); + freesasa_node_free(tree); + tree = NULL; + } + + return tree; +} + +int +freesasa_tree_add_result(freesasa_node *tree, + const freesasa_result *result, + const freesasa_structure *structure, + const char *name) +{ + freesasa_node *node = node_new(name); + + if (node == NULL) { + goto cleanup; + } + + node->type = FREESASA_NODE_RESULT; + node->properties.result.n_structures = 1; + node->properties.result.parameters = result->parameters; + node->properties.result.classified_by = strdup(freesasa_structure_classifier_name(structure)); + if (node->properties.result.classified_by == NULL) { + mem_fail(); + goto cleanup; + } + + if (node_gen_children(node, structure, result, 0, 0, + node_structure) == NULL) { + goto cleanup; + } + + node->next = tree->children; + tree->children = node; + + return FREESASA_SUCCESS; + + cleanup: + node_free(node); + fail_msg(""); + return FREESASA_FAIL; +} + +int +freesasa_tree_join(freesasa_node *tree1, + freesasa_node **tree2) +{ + assert(tree1); assert(tree2); assert(*tree2); + assert(tree1->type == FREESASA_NODE_ROOT); + assert((*tree2)->type == FREESASA_NODE_ROOT); + + freesasa_node *child = tree1->children; + if (child != NULL) { + while (child->next) child = child->next; + child->next = (*tree2)->children; + } else { + tree1->children = (*tree2)->children; + } + // tree1 takes over ownership, tree2 is invalidated. + free(*tree2); + *tree2 = NULL; + + return FREESASA_SUCCESS; +} + +int +freesasa_node_free(freesasa_node *root) +{ + if (root) { + if (root->parent) + return fail_msg("can't free node that isn't the root of its tree"); + node_free(root); + } + return FREESASA_SUCCESS; +} + +const freesasa_nodearea * +freesasa_node_area(const freesasa_node *node) +{ + assert(node->type != FREESASA_NODE_ROOT); + return node->area; +} + +freesasa_node * +freesasa_node_children(freesasa_node *node) +{ + return node->children; +} + +freesasa_node * +freesasa_node_next(freesasa_node *node) +{ + return node->next; +} + +freesasa_node * +freesasa_node_parent(freesasa_node *node) +{ + return node->parent; +} + +freesasa_nodetype +freesasa_node_type(const freesasa_node *node) +{ + return node->type; +} + +const char * +freesasa_node_name(const freesasa_node *node) +{ + return node->name; +} + +const char* +freesasa_node_classified_by(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_RESULT); + return node->properties.result.classified_by; +} + +int +freesasa_node_atom_is_polar(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_ATOM); + return node->properties.atom.is_polar; +} + +int +freesasa_node_atom_is_mainchain(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_ATOM); + return node->properties.atom.is_bb; +} + +double +freesasa_node_atom_radius(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_ATOM); + return node->properties.atom.radius; +} + +const char * +freesasa_node_atom_pdb_line(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_ATOM); + return node->properties.atom.pdb_line; +} + +int +freesasa_node_residue_n_atoms(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_RESIDUE); + return node->properties.residue.n_atoms; +} + +const char * +freesasa_node_residue_number(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_RESIDUE); + return node->properties.residue.number; +} + +const freesasa_nodearea * +freesasa_node_residue_reference(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_RESIDUE); + return node->properties.residue.reference; +} + +int +freesasa_node_chain_n_residues(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_CHAIN); + return node->properties.chain.n_residues; +} + +int +freesasa_node_structure_n_chains(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_STRUCTURE); + return node->properties.structure.n_chains; +} + +int +freesasa_node_structure_n_atoms(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_STRUCTURE); + return node->properties.structure.n_atoms; +} + +int +freesasa_node_structure_model(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_STRUCTURE); + return node->properties.structure.model; +} + +const char * +freesasa_node_structure_chain_labels(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_STRUCTURE); + return node->properties.structure.chain_labels; +} + +const freesasa_result * +freesasa_node_structure_result(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_STRUCTURE); + return node->properties.structure.result; +} + +int +freesasa_node_structure_add_selection(freesasa_node *node, + const freesasa_selection *selection) +{ + assert(node->type == FREESASA_NODE_STRUCTURE); + + int n_selections = 0; + freesasa_selection **sel = node->properties.structure.selection, **sel2; + + // count number of selections + if (sel) { + sel2 = sel; + while(*sel2) { + ++n_selections; + ++sel2; + } + } + + sel = realloc(sel, sizeof(freesasa_selection*) * (n_selections + 2)); + if (sel == NULL) { + return mem_fail(); + } + + sel[n_selections] = freesasa_selection_clone(selection); + if (sel[n_selections] == NULL) { + return fail_msg(""); + } + sel[n_selections+1] = NULL; + node->properties.structure.selection = sel; + + return FREESASA_SUCCESS; +} + +const freesasa_selection ** +freesasa_node_structure_selections(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_STRUCTURE); + return (const freesasa_selection **) node->properties.structure.selection; +} + +const freesasa_parameters * +freesasa_node_result_parameters(const freesasa_node *node) +{ + assert(node->type == FREESASA_NODE_RESULT); + return &node->properties.result.parameters; +} + +int +freesasa_atom_nodearea(freesasa_nodearea *area, + const freesasa_structure *structure, + const freesasa_result *result, + int atom_index) +{ + double a = result->sasa[atom_index]; + *area = freesasa_nodearea_null; + + area->total = a; + + if (freesasa_atom_is_backbone(freesasa_structure_atom_name(structure, atom_index))) + area->main_chain = a; + else area->side_chain = a; + + switch(freesasa_structure_atom_class(structure, atom_index)) { + case FREESASA_ATOM_APOLAR: + area->apolar = a; + break; + case FREESASA_ATOM_POLAR: + area->polar = a; + break; + case FREESASA_ATOM_UNKNOWN: + area->unknown = a; + break; + } + + return FREESASA_SUCCESS; +} + +void +freesasa_add_nodearea(freesasa_nodearea *sum, + const freesasa_nodearea *term) +{ + sum->total += term->total; + sum->side_chain += term->side_chain; + sum->main_chain += term->main_chain; + sum->polar += term->polar; + sum->apolar += term->apolar; + sum->unknown += term->unknown; +} + +void +freesasa_range_nodearea(freesasa_nodearea *area, + const freesasa_structure *structure, + const freesasa_result *result, + int first_atom, + int last_atom) +{ + assert(area); + assert(structure); assert(result); + assert(first_atom <= last_atom); + + freesasa_nodearea term = freesasa_nodearea_null; + for (int i = first_atom; i <= last_atom; ++i) { + freesasa_atom_nodearea(&term, structure, result, i); + freesasa_add_nodearea(area, &term); + } +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/node.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/node.o new file mode 100644 index 0000000000000000000000000000000000000000..aab6b3bc4d6a4cda2cb783290c2c968671ffe13e Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/node.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/parser.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/parser.c new file mode 100644 index 0000000000000000000000000000000000000000..7b43573482bee80a3c876d1e3e89b40c69340d16 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/parser.c @@ -0,0 +1,1639 @@ +/* A Bison parser, made by GNU Bison 3.0.4. */ + +/* Bison implementation for Yacc-like parsers in C + + Copyright (C) 1984, 1989-1990, 2000-2015 Free Software Foundation, Inc. + + This program is free software: you can redistribute it and/or modify + it under the terms of the GNU General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with this program. If not, see . */ + +/* As a special exception, you may create a larger work that contains + part or all of the Bison parser skeleton and distribute that work + under terms of your choice, so long as that work isn't itself a + parser generator using the skeleton or a modified version thereof + as a parser skeleton. Alternatively, if you modify or redistribute + the parser skeleton itself, you may (at your option) remove this + special exception, which will cause the skeleton and the resulting + Bison output files to be licensed under the GNU General Public + License without this special exception. + + This special exception was added by the Free Software Foundation in + version 2.2 of Bison. */ + +/* C LALR(1) parser skeleton written by Richard Stallman, by + simplifying the original so-called "semantic" parser. */ + +/* All symbols defined below should begin with yy or YY, to avoid + infringing on user name space. This should be done even for local + variables, as they might otherwise be expanded by user macros. + There are some unavoidable exceptions within include files to + define necessary library symbols; they are noted "INFRINGES ON + USER NAME SPACE" below. */ + +/* Identify Bison output. */ +#define YYBISON 1 + +/* Bison version. */ +#define YYBISON_VERSION "3.0.4" + +/* Skeleton name. */ +#define YYSKELETON_NAME "yacc.c" + +/* Pure parsers. */ +#define YYPURE 2 + +/* Push parsers. */ +#define YYPUSH 0 + +/* Pull parsers. */ +#define YYPULL 1 + + +/* Substitute the variable and function names. */ +#define yyparse freesasa_yyparse +#define yylex freesasa_yylex +#define yyerror freesasa_yyerror +#define yydebug freesasa_yydebug +#define yynerrs freesasa_yynerrs + + +/* Copy the first part of user declarations. */ +#line 1 "parser.y" /* yacc.c:339 */ + + +#include "selection.h" +#include "parser.h" +#include "lexer.h" + extern int freesasa_selection_parse_error(expression *e, yyscan_t scanner, const char *msg); + int freesasa_yyerror(expression **expression, yyscan_t scanner, const char *msg) { + return freesasa_selection_parse_error(*expression,scanner,msg); + } + + +#line 84 "parser.c" /* yacc.c:339 */ + +# ifndef YY_NULLPTR +# if defined __cplusplus && 201103L <= __cplusplus +# define YY_NULLPTR nullptr +# else +# define YY_NULLPTR 0 +# endif +# endif + +/* Enabling verbose error messages. */ +#ifdef YYERROR_VERBOSE +# undef YYERROR_VERBOSE +# define YYERROR_VERBOSE 1 +#else +# define YYERROR_VERBOSE 0 +#endif + +/* In a future release of Bison, this section will be replaced + by #include "parser.h". */ +#ifndef YY_FREESASA_YY_PARSER_H_INCLUDED +# define YY_FREESASA_YY_PARSER_H_INCLUDED +/* Debug traces. */ +#ifndef YYDEBUG +# define YYDEBUG 0 +#endif +#if YYDEBUG +extern int freesasa_yydebug; +#endif +/* "%code requires" blocks. */ +#line 13 "parser.y" /* yacc.c:355 */ + + +#ifndef FREESASA_TYPEDEF_YY_SCANNER_T +#define FREESASA_TYPEDEF_YY_SCANNER_T + typedef void* freesasa_yyscan_t; +#endif + + +#line 123 "parser.c" /* yacc.c:355 */ + +/* Token type. */ +#ifndef YYTOKENTYPE +# define YYTOKENTYPE + enum yytokentype + { + T_NUMBER = 258, + T_ID = 259, + T_SELID = 260, + T_AND = 261, + T_OR = 262, + T_NOT = 263, + T_RESN = 264, + T_RESI = 265, + T_SYMBOL = 266, + T_NAME = 267, + T_CHAIN = 268, + T_MINUS = 269, + ATOM = 270 + }; +#endif + +/* Value type. */ +#if ! defined YYSTYPE && ! defined YYSTYPE_IS_DECLARED + +union YYSTYPE +{ +#line 30 "parser.y" /* yacc.c:355 */ + + const char *value; + expression *expression; + +#line 156 "parser.c" /* yacc.c:355 */ +}; + +typedef union YYSTYPE YYSTYPE; +# define YYSTYPE_IS_TRIVIAL 1 +# define YYSTYPE_IS_DECLARED 1 +#endif + + + +int freesasa_yyparse (expression **expression, freesasa_yyscan_t scanner); + +#endif /* !YY_FREESASA_YY_PARSER_H_INCLUDED */ + +/* Copy the second part of user declarations. */ + +#line 172 "parser.c" /* yacc.c:358 */ + +#ifdef short +# undef short +#endif + +#ifdef YYTYPE_UINT8 +typedef YYTYPE_UINT8 yytype_uint8; +#else +typedef unsigned char yytype_uint8; +#endif + +#ifdef YYTYPE_INT8 +typedef YYTYPE_INT8 yytype_int8; +#else +typedef signed char yytype_int8; +#endif + +#ifdef YYTYPE_UINT16 +typedef YYTYPE_UINT16 yytype_uint16; +#else +typedef unsigned short int yytype_uint16; +#endif + +#ifdef YYTYPE_INT16 +typedef YYTYPE_INT16 yytype_int16; +#else +typedef short int yytype_int16; +#endif + +#ifndef YYSIZE_T +# ifdef __SIZE_TYPE__ +# define YYSIZE_T __SIZE_TYPE__ +# elif defined size_t +# define YYSIZE_T size_t +# elif ! defined YYSIZE_T +# include /* INFRINGES ON USER NAME SPACE */ +# define YYSIZE_T size_t +# else +# define YYSIZE_T unsigned int +# endif +#endif + +#define YYSIZE_MAXIMUM ((YYSIZE_T) -1) + +#ifndef YY_ +# if defined YYENABLE_NLS && YYENABLE_NLS +# if ENABLE_NLS +# include /* INFRINGES ON USER NAME SPACE */ +# define YY_(Msgid) dgettext ("bison-runtime", Msgid) +# endif +# endif +# ifndef YY_ +# define YY_(Msgid) Msgid +# endif +#endif + +#ifndef YY_ATTRIBUTE +# if (defined __GNUC__ \ + && (2 < __GNUC__ || (__GNUC__ == 2 && 96 <= __GNUC_MINOR__))) \ + || defined __SUNPRO_C && 0x5110 <= __SUNPRO_C +# define YY_ATTRIBUTE(Spec) __attribute__(Spec) +# else +# define YY_ATTRIBUTE(Spec) /* empty */ +# endif +#endif + +#ifndef YY_ATTRIBUTE_PURE +# define YY_ATTRIBUTE_PURE YY_ATTRIBUTE ((__pure__)) +#endif + +#ifndef YY_ATTRIBUTE_UNUSED +# define YY_ATTRIBUTE_UNUSED YY_ATTRIBUTE ((__unused__)) +#endif + +#if !defined _Noreturn \ + && (!defined __STDC_VERSION__ || __STDC_VERSION__ < 201112) +# if defined _MSC_VER && 1200 <= _MSC_VER +# define _Noreturn __declspec (noreturn) +# else +# define _Noreturn YY_ATTRIBUTE ((__noreturn__)) +# endif +#endif + +/* Suppress unused-variable warnings by "using" E. */ +#if ! defined lint || defined __GNUC__ +# define YYUSE(E) ((void) (E)) +#else +# define YYUSE(E) /* empty */ +#endif + +#if defined __GNUC__ && 407 <= __GNUC__ * 100 + __GNUC_MINOR__ +/* Suppress an incorrect diagnostic about yylval being uninitialized. */ +# define YY_IGNORE_MAYBE_UNINITIALIZED_BEGIN \ + _Pragma ("GCC diagnostic push") \ + _Pragma ("GCC diagnostic ignored \"-Wuninitialized\"")\ + _Pragma ("GCC diagnostic ignored \"-Wmaybe-uninitialized\"") +# define YY_IGNORE_MAYBE_UNINITIALIZED_END \ + _Pragma ("GCC diagnostic pop") +#else +# define YY_INITIAL_VALUE(Value) Value +#endif +#ifndef YY_IGNORE_MAYBE_UNINITIALIZED_BEGIN +# define YY_IGNORE_MAYBE_UNINITIALIZED_BEGIN +# define YY_IGNORE_MAYBE_UNINITIALIZED_END +#endif +#ifndef YY_INITIAL_VALUE +# define YY_INITIAL_VALUE(Value) /* Nothing. */ +#endif + + +#if ! defined yyoverflow || YYERROR_VERBOSE + +/* The parser invokes alloca or malloc; define the necessary symbols. */ + +# ifdef YYSTACK_USE_ALLOCA +# if YYSTACK_USE_ALLOCA +# ifdef __GNUC__ +# define YYSTACK_ALLOC __builtin_alloca +# elif defined __BUILTIN_VA_ARG_INCR +# include /* INFRINGES ON USER NAME SPACE */ +# elif defined _AIX +# define YYSTACK_ALLOC __alloca +# elif defined _MSC_VER +# include /* INFRINGES ON USER NAME SPACE */ +# define alloca _alloca +# else +# define YYSTACK_ALLOC alloca +# if ! defined _ALLOCA_H && ! defined EXIT_SUCCESS +# include /* INFRINGES ON USER NAME SPACE */ + /* Use EXIT_SUCCESS as a witness for stdlib.h. */ +# ifndef EXIT_SUCCESS +# define EXIT_SUCCESS 0 +# endif +# endif +# endif +# endif +# endif + +# ifdef YYSTACK_ALLOC + /* Pacify GCC's 'empty if-body' warning. */ +# define YYSTACK_FREE(Ptr) do { /* empty */; } while (0) +# ifndef YYSTACK_ALLOC_MAXIMUM + /* The OS might guarantee only one guard page at the bottom of the stack, + and a page size can be as small as 4096 bytes. So we cannot safely + invoke alloca (N) if N exceeds 4096. Use a slightly smaller number + to allow for a few compiler-allocated temporary stack slots. */ +# define YYSTACK_ALLOC_MAXIMUM 4032 /* reasonable circa 2006 */ +# endif +# else +# define YYSTACK_ALLOC YYMALLOC +# define YYSTACK_FREE YYFREE +# ifndef YYSTACK_ALLOC_MAXIMUM +# define YYSTACK_ALLOC_MAXIMUM YYSIZE_MAXIMUM +# endif +# if (defined __cplusplus && ! defined EXIT_SUCCESS \ + && ! ((defined YYMALLOC || defined malloc) \ + && (defined YYFREE || defined free))) +# include /* INFRINGES ON USER NAME SPACE */ +# ifndef EXIT_SUCCESS +# define EXIT_SUCCESS 0 +# endif +# endif +# ifndef YYMALLOC +# define YYMALLOC malloc +# if ! defined malloc && ! defined EXIT_SUCCESS +void *malloc (YYSIZE_T); /* INFRINGES ON USER NAME SPACE */ +# endif +# endif +# ifndef YYFREE +# define YYFREE free +# if ! defined free && ! defined EXIT_SUCCESS +void free (void *); /* INFRINGES ON USER NAME SPACE */ +# endif +# endif +# endif +#endif /* ! defined yyoverflow || YYERROR_VERBOSE */ + + +#if (! defined yyoverflow \ + && (! defined __cplusplus \ + || (defined YYSTYPE_IS_TRIVIAL && YYSTYPE_IS_TRIVIAL))) + +/* A type that is properly aligned for any stack member. */ +union yyalloc +{ + yytype_int16 yyss_alloc; + YYSTYPE yyvs_alloc; +}; + +/* The size of the maximum gap between one aligned stack and the next. */ +# define YYSTACK_GAP_MAXIMUM (sizeof (union yyalloc) - 1) + +/* The size of an array large to enough to hold all stacks, each with + N elements. */ +# define YYSTACK_BYTES(N) \ + ((N) * (sizeof (yytype_int16) + sizeof (YYSTYPE)) \ + + YYSTACK_GAP_MAXIMUM) + +# define YYCOPY_NEEDED 1 + +/* Relocate STACK from its old location to the new one. The + local variables YYSIZE and YYSTACKSIZE give the old and new number of + elements in the stack, and YYPTR gives the new location of the + stack. Advance YYPTR to a properly aligned location for the next + stack. */ +# define YYSTACK_RELOCATE(Stack_alloc, Stack) \ + do \ + { \ + YYSIZE_T yynewbytes; \ + YYCOPY (&yyptr->Stack_alloc, Stack, yysize); \ + Stack = &yyptr->Stack_alloc; \ + yynewbytes = yystacksize * sizeof (*Stack) + YYSTACK_GAP_MAXIMUM; \ + yyptr += yynewbytes / sizeof (*yyptr); \ + } \ + while (0) + +#endif + +#if defined YYCOPY_NEEDED && YYCOPY_NEEDED +/* Copy COUNT objects from SRC to DST. The source and destination do + not overlap. */ +# ifndef YYCOPY +# if defined __GNUC__ && 1 < __GNUC__ +# define YYCOPY(Dst, Src, Count) \ + __builtin_memcpy (Dst, Src, (Count) * sizeof (*(Src))) +# else +# define YYCOPY(Dst, Src, Count) \ + do \ + { \ + YYSIZE_T yyi; \ + for (yyi = 0; yyi < (Count); yyi++) \ + (Dst)[yyi] = (Src)[yyi]; \ + } \ + while (0) +# endif +# endif +#endif /* !YYCOPY_NEEDED */ + +/* YYFINAL -- State number of the termination state. */ +#define YYFINAL 4 +/* YYLAST -- Last index in YYTABLE. */ +#define YYLAST 45 + +/* YYNTOKENS -- Number of terminals. */ +#define YYNTOKENS 21 +/* YYNNTS -- Number of nonterminals. */ +#define YYNNTS 7 +/* YYNRULES -- Number of rules. */ +#define YYNRULES 24 +/* YYNSTATES -- Number of states. */ +#define YYNSTATES 44 + +/* YYTRANSLATE[YYX] -- Symbol number corresponding to YYX as returned + by yylex, with out-of-bounds checking. */ +#define YYUNDEFTOK 2 +#define YYMAXUTOK 270 + +#define YYTRANSLATE(YYX) \ + ((unsigned int) (YYX) <= YYMAXUTOK ? yytranslate[YYX] : YYUNDEFTOK) + +/* YYTRANSLATE[TOKEN-NUM] -- Symbol number corresponding to TOKEN-NUM + as returned by yylex, without out-of-bounds checking. */ +static const yytype_uint8 yytranslate[] = +{ + 0, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 19, 20, 2, 16, 18, 17, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 1, 2, 3, 4, + 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, + 15 +}; + +#if YYDEBUG + /* YYRLINE[YYN] -- Source line where rule number YYN was defined. */ +static const yytype_uint8 yyrline[] = +{ + 0, 68, 68, 72, 73, 74, 75, 76, 77, 78, + 79, 80, 84, 85, 89, 90, 91, 92, 93, 97, + 98, 99, 103, 104, 105 +}; +#endif + +#if YYDEBUG || YYERROR_VERBOSE || 0 +/* YYTNAME[SYMBOL-NUM] -- String name of the symbol SYMBOL-NUM. + First, the terminals, then, starting at YYNTOKENS, nonterminals. */ +static const char *const yytname[] = +{ + "$end", "error", "$undefined", "T_NUMBER", "T_ID", "T_SELID", "T_AND", + "T_OR", "T_NOT", "T_RESN", "T_RESI", "T_SYMBOL", "T_NAME", "T_CHAIN", + "T_MINUS", "ATOM", "'+'", "'-'", "','", "'('", "')'", "$accept", "stmt", + "expr", "list", "r_range", "c_range", "id", YY_NULLPTR +}; +#endif + +# ifdef YYPRINT +/* YYTOKNUM[NUM] -- (External) token number corresponding to the + (internal) symbol number NUM (which must be that of a token). */ +static const yytype_uint16 yytoknum[] = +{ + 0, 256, 257, 258, 259, 260, 261, 262, 263, 264, + 265, 266, 267, 268, 269, 270, 43, 45, 44, 40, + 41 +}; +# endif + +#define YYPACT_NINF -20 + +#define yypact_value_is_default(Yystate) \ + (!!((Yystate) == (-20))) + +#define YYTABLE_NINF -1 + +#define yytable_value_is_error(Yytable_value) \ + 0 + + /* YYPACT[STATE-NUM] -- Index in YYTABLE of the portion describing + STATE-NUM. */ +static const yytype_int8 yypact[] = +{ + -3, -12, 14, 26, -20, 26, 7, 1, 7, 7, + 7, 26, 10, -20, -20, -20, 19, -20, 15, 7, + 16, 12, -20, -20, 24, 25, 13, 26, 26, -20, + 7, -20, 1, 7, 7, 7, -20, -20, 35, -20, + -20, -20, -20, -20 +}; + + /* YYDEFACT[STATE-NUM] -- Default reduction number in state STATE-NUM. + Performed when YYTABLE does not specify something else to do. Zero + means the default is an error. */ +static const yytype_uint8 yydefact[] = +{ + 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, + 0, 0, 2, 6, 22, 23, 0, 7, 12, 0, + 8, 14, 9, 10, 11, 19, 0, 0, 0, 24, + 0, 17, 0, 18, 0, 0, 3, 4, 5, 13, + 15, 16, 20, 21 +}; + + /* YYPGOTO[NTERM-NUM]. */ +static const yytype_int8 yypgoto[] = +{ + -20, -20, -4, 0, -19, 9, -7 +}; + + /* YYDEFGOTO[NTERM-NUM]. */ +static const yytype_int8 yydefgoto[] = +{ + -1, 2, 12, 17, 20, 24, 18 +}; + + /* YYTABLE[YYPACT[STATE-NUM]] -- What to do in state STATE-NUM. If + positive, shift that token. If negative, reduce the rule whose + number is the opposite. If YYTABLE_NINF, syntax error. */ +static const yytype_uint8 yytable[] = +{ + 21, 13, 1, 25, 14, 15, 3, 26, 22, 23, + 14, 15, 31, 40, 4, 16, 27, 28, 19, 27, + 28, 16, 29, 37, 38, 21, 41, 25, 43, 33, + 39, 30, 32, 36, 5, 6, 7, 8, 9, 10, + 34, 27, 35, 42, 0, 11 +}; + +static const yytype_int8 yycheck[] = +{ + 7, 5, 5, 10, 3, 4, 18, 11, 8, 9, + 3, 4, 19, 32, 0, 14, 6, 7, 17, 6, + 7, 14, 3, 27, 28, 32, 33, 34, 35, 17, + 30, 16, 16, 20, 8, 9, 10, 11, 12, 13, + 16, 6, 17, 34, -1, 19 +}; + + /* YYSTOS[STATE-NUM] -- The (internal number of the) accessing + symbol of state STATE-NUM. */ +static const yytype_uint8 yystos[] = +{ + 0, 5, 22, 18, 0, 8, 9, 10, 11, 12, + 13, 19, 23, 23, 3, 4, 14, 24, 27, 17, + 25, 27, 24, 24, 26, 27, 23, 6, 7, 3, + 16, 27, 16, 17, 16, 17, 20, 23, 23, 24, + 25, 27, 26, 27 +}; + + /* YYR1[YYN] -- Symbol number of symbol that rule YYN derives. */ +static const yytype_uint8 yyr1[] = +{ + 0, 21, 22, 23, 23, 23, 23, 23, 23, 23, + 23, 23, 24, 24, 25, 25, 25, 25, 25, 26, + 26, 26, 27, 27, 27 +}; + + /* YYR2[YYN] -- Number of symbols on the right hand side of rule YYN. */ +static const yytype_uint8 yyr2[] = +{ + 0, 2, 3, 3, 3, 3, 2, 2, 2, 2, + 2, 2, 1, 3, 1, 3, 3, 2, 2, 1, + 3, 3, 1, 1, 2 +}; + + +#define yyerrok (yyerrstatus = 0) +#define yyclearin (yychar = YYEMPTY) +#define YYEMPTY (-2) +#define YYEOF 0 + +#define YYACCEPT goto yyacceptlab +#define YYABORT goto yyabortlab +#define YYERROR goto yyerrorlab + + +#define YYRECOVERING() (!!yyerrstatus) + +#define YYBACKUP(Token, Value) \ +do \ + if (yychar == YYEMPTY) \ + { \ + yychar = (Token); \ + yylval = (Value); \ + YYPOPSTACK (yylen); \ + yystate = *yyssp; \ + goto yybackup; \ + } \ + else \ + { \ + yyerror (expression, scanner, YY_("syntax error: cannot back up")); \ + YYERROR; \ + } \ +while (0) + +/* Error token number */ +#define YYTERROR 1 +#define YYERRCODE 256 + + + +/* Enable debugging if requested. */ +#if YYDEBUG + +# ifndef YYFPRINTF +# include /* INFRINGES ON USER NAME SPACE */ +# define YYFPRINTF fprintf +# endif + +# define YYDPRINTF(Args) \ +do { \ + if (yydebug) \ + YYFPRINTF Args; \ +} while (0) + +/* This macro is provided for backward compatibility. */ +#ifndef YY_LOCATION_PRINT +# define YY_LOCATION_PRINT(File, Loc) ((void) 0) +#endif + + +# define YY_SYMBOL_PRINT(Title, Type, Value, Location) \ +do { \ + if (yydebug) \ + { \ + YYFPRINTF (stderr, "%s ", Title); \ + yy_symbol_print (stderr, \ + Type, Value, expression, scanner); \ + YYFPRINTF (stderr, "\n"); \ + } \ +} while (0) + + +/*----------------------------------------. +| Print this symbol's value on YYOUTPUT. | +`----------------------------------------*/ + +static void +yy_symbol_value_print (FILE *yyoutput, int yytype, YYSTYPE const * const yyvaluep, expression **expression, freesasa_yyscan_t scanner) +{ + FILE *yyo = yyoutput; + YYUSE (yyo); + YYUSE (expression); + YYUSE (scanner); + if (!yyvaluep) + return; +# ifdef YYPRINT + if (yytype < YYNTOKENS) + YYPRINT (yyoutput, yytoknum[yytype], *yyvaluep); +# endif + YYUSE (yytype); +} + + +/*--------------------------------. +| Print this symbol on YYOUTPUT. | +`--------------------------------*/ + +static void +yy_symbol_print (FILE *yyoutput, int yytype, YYSTYPE const * const yyvaluep, expression **expression, freesasa_yyscan_t scanner) +{ + YYFPRINTF (yyoutput, "%s %s (", + yytype < YYNTOKENS ? "token" : "nterm", yytname[yytype]); + + yy_symbol_value_print (yyoutput, yytype, yyvaluep, expression, scanner); + YYFPRINTF (yyoutput, ")"); +} + +/*------------------------------------------------------------------. +| yy_stack_print -- Print the state stack from its BOTTOM up to its | +| TOP (included). | +`------------------------------------------------------------------*/ + +static void +yy_stack_print (yytype_int16 *yybottom, yytype_int16 *yytop) +{ + YYFPRINTF (stderr, "Stack now"); + for (; yybottom <= yytop; yybottom++) + { + int yybot = *yybottom; + YYFPRINTF (stderr, " %d", yybot); + } + YYFPRINTF (stderr, "\n"); +} + +# define YY_STACK_PRINT(Bottom, Top) \ +do { \ + if (yydebug) \ + yy_stack_print ((Bottom), (Top)); \ +} while (0) + + +/*------------------------------------------------. +| Report that the YYRULE is going to be reduced. | +`------------------------------------------------*/ + +static void +yy_reduce_print (yytype_int16 *yyssp, YYSTYPE *yyvsp, int yyrule, expression **expression, freesasa_yyscan_t scanner) +{ + unsigned long int yylno = yyrline[yyrule]; + int yynrhs = yyr2[yyrule]; + int yyi; + YYFPRINTF (stderr, "Reducing stack by rule %d (line %lu):\n", + yyrule - 1, yylno); + /* The symbols being reduced. */ + for (yyi = 0; yyi < yynrhs; yyi++) + { + YYFPRINTF (stderr, " $%d = ", yyi + 1); + yy_symbol_print (stderr, + yystos[yyssp[yyi + 1 - yynrhs]], + &(yyvsp[(yyi + 1) - (yynrhs)]) + , expression, scanner); + YYFPRINTF (stderr, "\n"); + } +} + +# define YY_REDUCE_PRINT(Rule) \ +do { \ + if (yydebug) \ + yy_reduce_print (yyssp, yyvsp, Rule, expression, scanner); \ +} while (0) + +/* Nonzero means print parse trace. It is left uninitialized so that + multiple parsers can coexist. */ +int yydebug; +#else /* !YYDEBUG */ +# define YYDPRINTF(Args) +# define YY_SYMBOL_PRINT(Title, Type, Value, Location) +# define YY_STACK_PRINT(Bottom, Top) +# define YY_REDUCE_PRINT(Rule) +#endif /* !YYDEBUG */ + + +/* YYINITDEPTH -- initial size of the parser's stacks. */ +#ifndef YYINITDEPTH +# define YYINITDEPTH 200 +#endif + +/* YYMAXDEPTH -- maximum size the stacks can grow to (effective only + if the built-in stack extension method is used). + + Do not make this value too large; the results are undefined if + YYSTACK_ALLOC_MAXIMUM < YYSTACK_BYTES (YYMAXDEPTH) + evaluated with infinite-precision integer arithmetic. */ + +#ifndef YYMAXDEPTH +# define YYMAXDEPTH 10000 +#endif + + +#if YYERROR_VERBOSE + +# ifndef yystrlen +# if defined __GLIBC__ && defined _STRING_H +# define yystrlen strlen +# else +/* Return the length of YYSTR. */ +static YYSIZE_T +yystrlen (const char *yystr) +{ + YYSIZE_T yylen; + for (yylen = 0; yystr[yylen]; yylen++) + continue; + return yylen; +} +# endif +# endif + +# ifndef yystpcpy +# if defined __GLIBC__ && defined _STRING_H && defined _GNU_SOURCE +# define yystpcpy stpcpy +# else +/* Copy YYSRC to YYDEST, returning the address of the terminating '\0' in + YYDEST. */ +static char * +yystpcpy (char *yydest, const char *yysrc) +{ + char *yyd = yydest; + const char *yys = yysrc; + + while ((*yyd++ = *yys++) != '\0') + continue; + + return yyd - 1; +} +# endif +# endif + +# ifndef yytnamerr +/* Copy to YYRES the contents of YYSTR after stripping away unnecessary + quotes and backslashes, so that it's suitable for yyerror. The + heuristic is that double-quoting is unnecessary unless the string + contains an apostrophe, a comma, or backslash (other than + backslash-backslash). YYSTR is taken from yytname. If YYRES is + null, do not copy; instead, return the length of what the result + would have been. */ +static YYSIZE_T +yytnamerr (char *yyres, const char *yystr) +{ + if (*yystr == '"') + { + YYSIZE_T yyn = 0; + char const *yyp = yystr; + + for (;;) + switch (*++yyp) + { + case '\'': + case ',': + goto do_not_strip_quotes; + + case '\\': + if (*++yyp != '\\') + goto do_not_strip_quotes; + /* Fall through. */ + default: + if (yyres) + yyres[yyn] = *yyp; + yyn++; + break; + + case '"': + if (yyres) + yyres[yyn] = '\0'; + return yyn; + } + do_not_strip_quotes: ; + } + + if (! yyres) + return yystrlen (yystr); + + return yystpcpy (yyres, yystr) - yyres; +} +# endif + +/* Copy into *YYMSG, which is of size *YYMSG_ALLOC, an error message + about the unexpected token YYTOKEN for the state stack whose top is + YYSSP. + + Return 0 if *YYMSG was successfully written. Return 1 if *YYMSG is + not large enough to hold the message. In that case, also set + *YYMSG_ALLOC to the required number of bytes. Return 2 if the + required number of bytes is too large to store. */ +static int +yysyntax_error (YYSIZE_T *yymsg_alloc, char **yymsg, + yytype_int16 *yyssp, int yytoken) +{ + YYSIZE_T yysize0 = yytnamerr (YY_NULLPTR, yytname[yytoken]); + YYSIZE_T yysize = yysize0; + enum { YYERROR_VERBOSE_ARGS_MAXIMUM = 5 }; + /* Internationalized format string. */ + const char *yyformat = YY_NULLPTR; + /* Arguments of yyformat. */ + char const *yyarg[YYERROR_VERBOSE_ARGS_MAXIMUM]; + /* Number of reported tokens (one for the "unexpected", one per + "expected"). */ + int yycount = 0; + + /* There are many possibilities here to consider: + - If this state is a consistent state with a default action, then + the only way this function was invoked is if the default action + is an error action. In that case, don't check for expected + tokens because there are none. + - The only way there can be no lookahead present (in yychar) is if + this state is a consistent state with a default action. Thus, + detecting the absence of a lookahead is sufficient to determine + that there is no unexpected or expected token to report. In that + case, just report a simple "syntax error". + - Don't assume there isn't a lookahead just because this state is a + consistent state with a default action. There might have been a + previous inconsistent state, consistent state with a non-default + action, or user semantic action that manipulated yychar. + - Of course, the expected token list depends on states to have + correct lookahead information, and it depends on the parser not + to perform extra reductions after fetching a lookahead from the + scanner and before detecting a syntax error. Thus, state merging + (from LALR or IELR) and default reductions corrupt the expected + token list. However, the list is correct for canonical LR with + one exception: it will still contain any token that will not be + accepted due to an error action in a later state. + */ + if (yytoken != YYEMPTY) + { + int yyn = yypact[*yyssp]; + yyarg[yycount++] = yytname[yytoken]; + if (!yypact_value_is_default (yyn)) + { + /* Start YYX at -YYN if negative to avoid negative indexes in + YYCHECK. In other words, skip the first -YYN actions for + this state because they are default actions. */ + int yyxbegin = yyn < 0 ? -yyn : 0; + /* Stay within bounds of both yycheck and yytname. */ + int yychecklim = YYLAST - yyn + 1; + int yyxend = yychecklim < YYNTOKENS ? yychecklim : YYNTOKENS; + int yyx; + + for (yyx = yyxbegin; yyx < yyxend; ++yyx) + if (yycheck[yyx + yyn] == yyx && yyx != YYTERROR + && !yytable_value_is_error (yytable[yyx + yyn])) + { + if (yycount == YYERROR_VERBOSE_ARGS_MAXIMUM) + { + yycount = 1; + yysize = yysize0; + break; + } + yyarg[yycount++] = yytname[yyx]; + { + YYSIZE_T yysize1 = yysize + yytnamerr (YY_NULLPTR, yytname[yyx]); + if (! (yysize <= yysize1 + && yysize1 <= YYSTACK_ALLOC_MAXIMUM)) + return 2; + yysize = yysize1; + } + } + } + } + + switch (yycount) + { +# define YYCASE_(N, S) \ + case N: \ + yyformat = S; \ + break + YYCASE_(0, YY_("syntax error")); + YYCASE_(1, YY_("syntax error, unexpected %s")); + YYCASE_(2, YY_("syntax error, unexpected %s, expecting %s")); + YYCASE_(3, YY_("syntax error, unexpected %s, expecting %s or %s")); + YYCASE_(4, YY_("syntax error, unexpected %s, expecting %s or %s or %s")); + YYCASE_(5, YY_("syntax error, unexpected %s, expecting %s or %s or %s or %s")); +# undef YYCASE_ + } + + { + YYSIZE_T yysize1 = yysize + yystrlen (yyformat); + if (! (yysize <= yysize1 && yysize1 <= YYSTACK_ALLOC_MAXIMUM)) + return 2; + yysize = yysize1; + } + + if (*yymsg_alloc < yysize) + { + *yymsg_alloc = 2 * yysize; + if (! (yysize <= *yymsg_alloc + && *yymsg_alloc <= YYSTACK_ALLOC_MAXIMUM)) + *yymsg_alloc = YYSTACK_ALLOC_MAXIMUM; + return 1; + } + + /* Avoid sprintf, as that infringes on the user's name space. + Don't have undefined behavior even if the translation + produced a string with the wrong number of "%s"s. */ + { + char *yyp = *yymsg; + int yyi = 0; + while ((*yyp = *yyformat) != '\0') + if (*yyp == '%' && yyformat[1] == 's' && yyi < yycount) + { + yyp += yytnamerr (yyp, yyarg[yyi++]); + yyformat += 2; + } + else + { + yyp++; + yyformat++; + } + } + return 0; +} +#endif /* YYERROR_VERBOSE */ + +/*-----------------------------------------------. +| Release the memory associated to this symbol. | +`-----------------------------------------------*/ + +static void +yydestruct (const char *yymsg, int yytype, YYSTYPE *yyvaluep, expression **expression, freesasa_yyscan_t scanner) +{ + YYUSE (yyvaluep); + YYUSE (expression); + YYUSE (scanner); + if (!yymsg) + yymsg = "Deleting"; + YY_SYMBOL_PRINT (yymsg, yytype, yyvaluep, yylocationp); + + YY_IGNORE_MAYBE_UNINITIALIZED_BEGIN + YYUSE (yytype); + YY_IGNORE_MAYBE_UNINITIALIZED_END +} + + + + +/*----------. +| yyparse. | +`----------*/ + +int +yyparse (expression **expression, freesasa_yyscan_t scanner) +{ +/* The lookahead symbol. */ +int yychar; + + +/* The semantic value of the lookahead symbol. */ +/* Default value used for initialization, for pacifying older GCCs + or non-GCC compilers. */ +YY_INITIAL_VALUE (static YYSTYPE yyval_default;) +YYSTYPE yylval YY_INITIAL_VALUE (= yyval_default); + + /* Number of syntax errors so far. */ + int yynerrs; + + int yystate; + /* Number of tokens to shift before error messages enabled. */ + int yyerrstatus; + + /* The stacks and their tools: + 'yyss': related to states. + 'yyvs': related to semantic values. + + Refer to the stacks through separate pointers, to allow yyoverflow + to reallocate them elsewhere. */ + + /* The state stack. */ + yytype_int16 yyssa[YYINITDEPTH]; + yytype_int16 *yyss; + yytype_int16 *yyssp; + + /* The semantic value stack. */ + YYSTYPE yyvsa[YYINITDEPTH]; + YYSTYPE *yyvs; + YYSTYPE *yyvsp; + + YYSIZE_T yystacksize; + + int yyn; + int yyresult; + /* Lookahead token as an internal (translated) token number. */ + int yytoken = 0; + /* The variables used to return semantic value and location from the + action routines. */ + YYSTYPE yyval; + +#if YYERROR_VERBOSE + /* Buffer for error messages, and its allocated size. */ + char yymsgbuf[128]; + char *yymsg = yymsgbuf; + YYSIZE_T yymsg_alloc = sizeof yymsgbuf; +#endif + +#define YYPOPSTACK(N) (yyvsp -= (N), yyssp -= (N)) + + /* The number of symbols on the RHS of the reduced rule. + Keep to zero when no symbol should be popped. */ + int yylen = 0; + + yyssp = yyss = yyssa; + yyvsp = yyvs = yyvsa; + yystacksize = YYINITDEPTH; + + YYDPRINTF ((stderr, "Starting parse\n")); + + yystate = 0; + yyerrstatus = 0; + yynerrs = 0; + yychar = YYEMPTY; /* Cause a token to be read. */ + goto yysetstate; + +/*------------------------------------------------------------. +| yynewstate -- Push a new state, which is found in yystate. | +`------------------------------------------------------------*/ + yynewstate: + /* In all cases, when you get here, the value and location stacks + have just been pushed. So pushing a state here evens the stacks. */ + yyssp++; + + yysetstate: + *yyssp = yystate; + + if (yyss + yystacksize - 1 <= yyssp) + { + /* Get the current used size of the three stacks, in elements. */ + YYSIZE_T yysize = yyssp - yyss + 1; + +#ifdef yyoverflow + { + /* Give user a chance to reallocate the stack. Use copies of + these so that the &'s don't force the real ones into + memory. */ + YYSTYPE *yyvs1 = yyvs; + yytype_int16 *yyss1 = yyss; + + /* Each stack pointer address is followed by the size of the + data in use in that stack, in bytes. This used to be a + conditional around just the two extra args, but that might + be undefined if yyoverflow is a macro. */ + yyoverflow (YY_("memory exhausted"), + &yyss1, yysize * sizeof (*yyssp), + &yyvs1, yysize * sizeof (*yyvsp), + &yystacksize); + + yyss = yyss1; + yyvs = yyvs1; + } +#else /* no yyoverflow */ +# ifndef YYSTACK_RELOCATE + goto yyexhaustedlab; +# else + /* Extend the stack our own way. */ + if (YYMAXDEPTH <= yystacksize) + goto yyexhaustedlab; + yystacksize *= 2; + if (YYMAXDEPTH < yystacksize) + yystacksize = YYMAXDEPTH; + + { + yytype_int16 *yyss1 = yyss; + union yyalloc *yyptr = + (union yyalloc *) YYSTACK_ALLOC (YYSTACK_BYTES (yystacksize)); + if (! yyptr) + goto yyexhaustedlab; + YYSTACK_RELOCATE (yyss_alloc, yyss); + YYSTACK_RELOCATE (yyvs_alloc, yyvs); +# undef YYSTACK_RELOCATE + if (yyss1 != yyssa) + YYSTACK_FREE (yyss1); + } +# endif +#endif /* no yyoverflow */ + + yyssp = yyss + yysize - 1; + yyvsp = yyvs + yysize - 1; + + YYDPRINTF ((stderr, "Stack size increased to %lu\n", + (unsigned long int) yystacksize)); + + if (yyss + yystacksize - 1 <= yyssp) + YYABORT; + } + + YYDPRINTF ((stderr, "Entering state %d\n", yystate)); + + if (yystate == YYFINAL) + YYACCEPT; + + goto yybackup; + +/*-----------. +| yybackup. | +`-----------*/ +yybackup: + + /* Do appropriate processing given the current state. Read a + lookahead token if we need one and don't already have one. */ + + /* First try to decide what to do without reference to lookahead token. */ + yyn = yypact[yystate]; + if (yypact_value_is_default (yyn)) + goto yydefault; + + /* Not known => get a lookahead token if don't already have one. */ + + /* YYCHAR is either YYEMPTY or YYEOF or a valid lookahead symbol. */ + if (yychar == YYEMPTY) + { + YYDPRINTF ((stderr, "Reading a token: ")); + yychar = yylex (&yylval, scanner); + } + + if (yychar <= YYEOF) + { + yychar = yytoken = YYEOF; + YYDPRINTF ((stderr, "Now at end of input.\n")); + } + else + { + yytoken = YYTRANSLATE (yychar); + YY_SYMBOL_PRINT ("Next token is", yytoken, &yylval, &yylloc); + } + + /* If the proper action on seeing token YYTOKEN is to reduce or to + detect an error, take that action. */ + yyn += yytoken; + if (yyn < 0 || YYLAST < yyn || yycheck[yyn] != yytoken) + goto yydefault; + yyn = yytable[yyn]; + if (yyn <= 0) + { + if (yytable_value_is_error (yyn)) + goto yyerrlab; + yyn = -yyn; + goto yyreduce; + } + + /* Count tokens shifted since error; after three, turn off error + status. */ + if (yyerrstatus) + yyerrstatus--; + + /* Shift the lookahead token. */ + YY_SYMBOL_PRINT ("Shifting", yytoken, &yylval, &yylloc); + + /* Discard the shifted token. */ + yychar = YYEMPTY; + + yystate = yyn; + YY_IGNORE_MAYBE_UNINITIALIZED_BEGIN + *++yyvsp = yylval; + YY_IGNORE_MAYBE_UNINITIALIZED_END + + goto yynewstate; + + +/*-----------------------------------------------------------. +| yydefault -- do the default action for the current state. | +`-----------------------------------------------------------*/ +yydefault: + yyn = yydefact[yystate]; + if (yyn == 0) + goto yyerrlab; + goto yyreduce; + + +/*-----------------------------. +| yyreduce -- Do a reduction. | +`-----------------------------*/ +yyreduce: + /* yyn is the number of a rule to reduce with. */ + yylen = yyr2[yyn]; + + /* If YYLEN is nonzero, implement the default value of the action: + '$$ = $1'. + + Otherwise, the following line sets YYVAL to garbage. + This behavior is undocumented and Bison + users should not rely upon it. Assigning to YYVAL + unconditionally makes the parser a bit smaller, and it avoids a + GCC warning that YYVAL may be used uninitialized. */ + yyval = yyvsp[1-yylen]; + + + YY_REDUCE_PRINT (yyn); + switch (yyn) + { + case 2: +#line 68 "parser.y" /* yacc.c:1646 */ + { *expression = freesasa_selection_create((yyvsp[0].expression), (yyvsp[-2].value)); } +#line 1277 "parser.c" /* yacc.c:1646 */ + break; + + case 3: +#line 72 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = (yyvsp[-1].expression); } +#line 1283 "parser.c" /* yacc.c:1646 */ + break; + + case 4: +#line 73 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_operation(E_AND, (yyvsp[-2].expression), (yyvsp[0].expression)); } +#line 1289 "parser.c" /* yacc.c:1646 */ + break; + + case 5: +#line 74 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_operation(E_OR, (yyvsp[-2].expression), (yyvsp[0].expression)); } +#line 1295 "parser.c" /* yacc.c:1646 */ + break; + + case 6: +#line 75 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_operation(E_NOT, NULL, (yyvsp[0].expression)); } +#line 1301 "parser.c" /* yacc.c:1646 */ + break; + + case 7: +#line 76 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_selector(E_RESN, (yyvsp[0].expression)); } +#line 1307 "parser.c" /* yacc.c:1646 */ + break; + + case 8: +#line 77 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_selector(E_RESI, (yyvsp[0].expression)); } +#line 1313 "parser.c" /* yacc.c:1646 */ + break; + + case 9: +#line 78 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_selector(E_SYMBOL, (yyvsp[0].expression)); } +#line 1319 "parser.c" /* yacc.c:1646 */ + break; + + case 10: +#line 79 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_selector(E_NAME, (yyvsp[0].expression)); } +#line 1325 "parser.c" /* yacc.c:1646 */ + break; + + case 11: +#line 80 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_selector(E_CHAIN, (yyvsp[0].expression)); } +#line 1331 "parser.c" /* yacc.c:1646 */ + break; + + case 12: +#line 84 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = (yyvsp[0].expression); } +#line 1337 "parser.c" /* yacc.c:1646 */ + break; + + case 13: +#line 85 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_operation(E_PLUS, (yyvsp[-2].expression), (yyvsp[0].expression)); } +#line 1343 "parser.c" /* yacc.c:1646 */ + break; + + case 14: +#line 89 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = (yyvsp[0].expression); } +#line 1349 "parser.c" /* yacc.c:1646 */ + break; + + case 15: +#line 90 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_operation(E_PLUS, (yyvsp[-2].expression), (yyvsp[0].expression)); } +#line 1355 "parser.c" /* yacc.c:1646 */ + break; + + case 16: +#line 91 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_operation(E_RANGE, (yyvsp[-2].expression), (yyvsp[0].expression)); } +#line 1361 "parser.c" /* yacc.c:1646 */ + break; + + case 17: +#line 92 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_operation(E_RANGE_OPEN_L, NULL, (yyvsp[0].expression)); } +#line 1367 "parser.c" /* yacc.c:1646 */ + break; + + case 18: +#line 93 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_operation(E_RANGE_OPEN_R, (yyvsp[-1].expression), NULL); } +#line 1373 "parser.c" /* yacc.c:1646 */ + break; + + case 19: +#line 97 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = (yyvsp[0].expression); } +#line 1379 "parser.c" /* yacc.c:1646 */ + break; + + case 20: +#line 98 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_operation(E_PLUS, (yyvsp[-2].expression), (yyvsp[0].expression)); } +#line 1385 "parser.c" /* yacc.c:1646 */ + break; + + case 21: +#line 99 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_operation(E_RANGE, (yyvsp[-2].expression), (yyvsp[0].expression)); } +#line 1391 "parser.c" /* yacc.c:1646 */ + break; + + case 22: +#line 103 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_atom(E_NUMBER, (yyvsp[0].value)); } +#line 1397 "parser.c" /* yacc.c:1646 */ + break; + + case 23: +#line 104 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_atom(E_ID, (yyvsp[0].value)); } +#line 1403 "parser.c" /* yacc.c:1646 */ + break; + + case 24: +#line 105 "parser.y" /* yacc.c:1646 */ + { (yyval.expression) = freesasa_selection_atom(E_NEGNUM, (yyvsp[0].value)); } +#line 1409 "parser.c" /* yacc.c:1646 */ + break; + + +#line 1413 "parser.c" /* yacc.c:1646 */ + default: break; + } + /* User semantic actions sometimes alter yychar, and that requires + that yytoken be updated with the new translation. We take the + approach of translating immediately before every use of yytoken. + One alternative is translating here after every semantic action, + but that translation would be missed if the semantic action invokes + YYABORT, YYACCEPT, or YYERROR immediately after altering yychar or + if it invokes YYBACKUP. In the case of YYABORT or YYACCEPT, an + incorrect destructor might then be invoked immediately. In the + case of YYERROR or YYBACKUP, subsequent parser actions might lead + to an incorrect destructor call or verbose syntax error message + before the lookahead is translated. */ + YY_SYMBOL_PRINT ("-> $$ =", yyr1[yyn], &yyval, &yyloc); + + YYPOPSTACK (yylen); + yylen = 0; + YY_STACK_PRINT (yyss, yyssp); + + *++yyvsp = yyval; + + /* Now 'shift' the result of the reduction. Determine what state + that goes to, based on the state we popped back to and the rule + number reduced by. */ + + yyn = yyr1[yyn]; + + yystate = yypgoto[yyn - YYNTOKENS] + *yyssp; + if (0 <= yystate && yystate <= YYLAST && yycheck[yystate] == *yyssp) + yystate = yytable[yystate]; + else + yystate = yydefgoto[yyn - YYNTOKENS]; + + goto yynewstate; + + +/*--------------------------------------. +| yyerrlab -- here on detecting error. | +`--------------------------------------*/ +yyerrlab: + /* Make sure we have latest lookahead translation. See comments at + user semantic actions for why this is necessary. */ + yytoken = yychar == YYEMPTY ? YYEMPTY : YYTRANSLATE (yychar); + + /* If not already recovering from an error, report this error. */ + if (!yyerrstatus) + { + ++yynerrs; +#if ! YYERROR_VERBOSE + yyerror (expression, scanner, YY_("syntax error")); +#else +# define YYSYNTAX_ERROR yysyntax_error (&yymsg_alloc, &yymsg, \ + yyssp, yytoken) + { + char const *yymsgp = YY_("syntax error"); + int yysyntax_error_status; + yysyntax_error_status = YYSYNTAX_ERROR; + if (yysyntax_error_status == 0) + yymsgp = yymsg; + else if (yysyntax_error_status == 1) + { + if (yymsg != yymsgbuf) + YYSTACK_FREE (yymsg); + yymsg = (char *) YYSTACK_ALLOC (yymsg_alloc); + if (!yymsg) + { + yymsg = yymsgbuf; + yymsg_alloc = sizeof yymsgbuf; + yysyntax_error_status = 2; + } + else + { + yysyntax_error_status = YYSYNTAX_ERROR; + yymsgp = yymsg; + } + } + yyerror (expression, scanner, yymsgp); + if (yysyntax_error_status == 2) + goto yyexhaustedlab; + } +# undef YYSYNTAX_ERROR +#endif + } + + + + if (yyerrstatus == 3) + { + /* If just tried and failed to reuse lookahead token after an + error, discard it. */ + + if (yychar <= YYEOF) + { + /* Return failure if at end of input. */ + if (yychar == YYEOF) + YYABORT; + } + else + { + yydestruct ("Error: discarding", + yytoken, &yylval, expression, scanner); + yychar = YYEMPTY; + } + } + + /* Else will try to reuse lookahead token after shifting the error + token. */ + goto yyerrlab1; + + +/*---------------------------------------------------. +| yyerrorlab -- error raised explicitly by YYERROR. | +`---------------------------------------------------*/ +yyerrorlab: + + /* Pacify compilers like GCC when the user code never invokes + YYERROR and the label yyerrorlab therefore never appears in user + code. */ + if (/*CONSTCOND*/ 0) + goto yyerrorlab; + + /* Do not reclaim the symbols of the rule whose action triggered + this YYERROR. */ + YYPOPSTACK (yylen); + yylen = 0; + YY_STACK_PRINT (yyss, yyssp); + yystate = *yyssp; + goto yyerrlab1; + + +/*-------------------------------------------------------------. +| yyerrlab1 -- common code for both syntax error and YYERROR. | +`-------------------------------------------------------------*/ +yyerrlab1: + yyerrstatus = 3; /* Each real token shifted decrements this. */ + + for (;;) + { + yyn = yypact[yystate]; + if (!yypact_value_is_default (yyn)) + { + yyn += YYTERROR; + if (0 <= yyn && yyn <= YYLAST && yycheck[yyn] == YYTERROR) + { + yyn = yytable[yyn]; + if (0 < yyn) + break; + } + } + + /* Pop the current state because it cannot handle the error token. */ + if (yyssp == yyss) + YYABORT; + + + yydestruct ("Error: popping", + yystos[yystate], yyvsp, expression, scanner); + YYPOPSTACK (1); + yystate = *yyssp; + YY_STACK_PRINT (yyss, yyssp); + } + + YY_IGNORE_MAYBE_UNINITIALIZED_BEGIN + *++yyvsp = yylval; + YY_IGNORE_MAYBE_UNINITIALIZED_END + + + /* Shift the error token. */ + YY_SYMBOL_PRINT ("Shifting", yystos[yyn], yyvsp, yylsp); + + yystate = yyn; + goto yynewstate; + + +/*-------------------------------------. +| yyacceptlab -- YYACCEPT comes here. | +`-------------------------------------*/ +yyacceptlab: + yyresult = 0; + goto yyreturn; + +/*-----------------------------------. +| yyabortlab -- YYABORT comes here. | +`-----------------------------------*/ +yyabortlab: + yyresult = 1; + goto yyreturn; + +#if !defined yyoverflow || YYERROR_VERBOSE +/*-------------------------------------------------. +| yyexhaustedlab -- memory exhaustion comes here. | +`-------------------------------------------------*/ +yyexhaustedlab: + yyerror (expression, scanner, YY_("memory exhausted")); + yyresult = 2; + /* Fall through. */ +#endif + +yyreturn: + if (yychar != YYEMPTY) + { + /* Make sure we have latest lookahead translation. See comments at + user semantic actions for why this is necessary. */ + yytoken = YYTRANSLATE (yychar); + yydestruct ("Cleanup: discarding lookahead", + yytoken, &yylval, expression, scanner); + } + /* Do not reclaim the symbols of the rule whose action triggered + this YYABORT or YYACCEPT. */ + YYPOPSTACK (yylen); + YY_STACK_PRINT (yyss, yyssp); + while (yyssp != yyss) + { + yydestruct ("Cleanup: popping", + yystos[*yyssp], yyvsp, expression, scanner); + YYPOPSTACK (1); + } +#ifndef yyoverflow + if (yyss != yyssa) + YYSTACK_FREE (yyss); +#endif +#if YYERROR_VERBOSE + if (yymsg != yymsgbuf) + YYSTACK_FREE (yymsg); +#endif + return yyresult; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/parser.h b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/parser.h new file mode 100644 index 0000000000000000000000000000000000000000..144b17f4f2f103a00c58d48187f44034e9483ad6 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/parser.h @@ -0,0 +1,97 @@ +/* A Bison parser, made by GNU Bison 3.0.4. */ + +/* Bison interface for Yacc-like parsers in C + + Copyright (C) 1984, 1989-1990, 2000-2015 Free Software Foundation, Inc. + + This program is free software: you can redistribute it and/or modify + it under the terms of the GNU General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with this program. If not, see . */ + +/* As a special exception, you may create a larger work that contains + part or all of the Bison parser skeleton and distribute that work + under terms of your choice, so long as that work isn't itself a + parser generator using the skeleton or a modified version thereof + as a parser skeleton. Alternatively, if you modify or redistribute + the parser skeleton itself, you may (at your option) remove this + special exception, which will cause the skeleton and the resulting + Bison output files to be licensed under the GNU General Public + License without this special exception. + + This special exception was added by the Free Software Foundation in + version 2.2 of Bison. */ + +#ifndef YY_FREESASA_YY_PARSER_H_INCLUDED +# define YY_FREESASA_YY_PARSER_H_INCLUDED +/* Debug traces. */ +#ifndef YYDEBUG +# define YYDEBUG 0 +#endif +#if YYDEBUG +extern int freesasa_yydebug; +#endif +/* "%code requires" blocks. */ +#line 13 "parser.y" /* yacc.c:1909 */ + + +#ifndef FREESASA_TYPEDEF_YY_SCANNER_T +#define FREESASA_TYPEDEF_YY_SCANNER_T + typedef void* freesasa_yyscan_t; +#endif + + +#line 53 "parser.h" /* yacc.c:1909 */ + +/* Token type. */ +#ifndef YYTOKENTYPE +# define YYTOKENTYPE + enum yytokentype + { + T_NUMBER = 258, + T_ID = 259, + T_SELID = 260, + T_AND = 261, + T_OR = 262, + T_NOT = 263, + T_RESN = 264, + T_RESI = 265, + T_SYMBOL = 266, + T_NAME = 267, + T_CHAIN = 268, + T_MINUS = 269, + ATOM = 270 + }; +#endif + +/* Value type. */ +#if ! defined YYSTYPE && ! defined YYSTYPE_IS_DECLARED + +union YYSTYPE +{ +#line 30 "parser.y" /* yacc.c:1909 */ + + const char *value; + expression *expression; + +#line 86 "parser.h" /* yacc.c:1909 */ +}; + +typedef union YYSTYPE YYSTYPE; +# define YYSTYPE_IS_TRIVIAL 1 +# define YYSTYPE_IS_DECLARED 1 +#endif + + + +int freesasa_yyparse (expression **expression, freesasa_yyscan_t scanner); + +#endif /* !YY_FREESASA_YY_PARSER_H_INCLUDED */ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/parser.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/parser.o new file mode 100644 index 0000000000000000000000000000000000000000..d8c4d897b1e43ef242f2cd5075b3e4ecee8ee8fe Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/parser.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/parser.y b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/parser.y new file mode 100644 index 0000000000000000000000000000000000000000..43b09300f1106909882f4df7c5b14ee45970752c --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/parser.y @@ -0,0 +1,106 @@ +%{ + +#include "selection.h" +#include "parser.h" +#include "lexer.h" + extern int freesasa_selection_parse_error(expression *e, yyscan_t scanner, const char *msg); + int freesasa_yyerror(expression **expression, yyscan_t scanner, const char *msg) { + return freesasa_selection_parse_error(*expression,scanner,msg); + } + +%} + +%code requires { + +#ifndef FREESASA_TYPEDEF_YY_SCANNER_T +#define FREESASA_TYPEDEF_YY_SCANNER_T + typedef void* freesasa_yyscan_t; +#endif + +} + +%output "parser.c" +%defines "parser.h" +%name-prefix "freesasa_yy" +%define api.pure full +%lex-param { freesasa_yyscan_t scanner } +%parse-param {expression **expression } +%parse-param {freesasa_yyscan_t scanner } + +%union { + const char *value; + expression *expression; +} + +%token T_NUMBER +%token T_ID +%token T_SELID + +%token T_AND +%token T_OR +%token T_NOT + +%token T_RESN +%token T_RESI +%token T_SYMBOL +%token T_NAME +%token T_CHAIN +%token T_MINUS + +%precedence ATOM +%left T_OR +%left T_AND +%precedence T_NOT +%left '+' +%left '-' +%right T_MINUS + +%type stmt +%type expr +%type list +%type r_range +%type c_range +%type id + +%% + +stmt: + T_SELID ',' expr { *expression = freesasa_selection_create($expr, $T_SELID); } +; + +expr: + '(' expr ')' { $$ = $2; } +| expr T_AND expr { $$ = freesasa_selection_operation(E_AND, $1, $3); } +| expr T_OR expr { $$ = freesasa_selection_operation(E_OR, $1, $3); } +| T_NOT expr { $$ = freesasa_selection_operation(E_NOT, NULL, $2); } +| T_RESN list { $$ = freesasa_selection_selector(E_RESN, $list); } +| T_RESI r_range { $$ = freesasa_selection_selector(E_RESI, $r_range); } +| T_SYMBOL list { $$ = freesasa_selection_selector(E_SYMBOL, $list); } +| T_NAME list { $$ = freesasa_selection_selector(E_NAME, $list); } +| T_CHAIN c_range { $$ = freesasa_selection_selector(E_CHAIN, $c_range); } +; + +list: + id { $$ = $1; } +| id '+' list { $$ = freesasa_selection_operation(E_PLUS, $1, $3); } +; + +r_range: + id { $$ = $1; } +| r_range '+' r_range { $$ = freesasa_selection_operation(E_PLUS, $1, $3); } +| id '-' id { $$ = freesasa_selection_operation(E_RANGE, $1, $3); } +| '-' id { $$ = freesasa_selection_operation(E_RANGE_OPEN_L, NULL, $2); } +| id '-' { $$ = freesasa_selection_operation(E_RANGE_OPEN_R, $1, NULL); } +; + +c_range: + id { $$ = $1; } +| c_range '+' c_range { $$ = freesasa_selection_operation(E_PLUS, $1, $3); } +| id '-' id { $$ = freesasa_selection_operation(E_RANGE, $1, $3); } +; + +id: + T_NUMBER { $$ = freesasa_selection_atom(E_NUMBER, $1); } +| T_ID { $$ = freesasa_selection_atom(E_ID, $1); } +| T_MINUS T_NUMBER { $$ = freesasa_selection_atom(E_NEGNUM, $2); } +; diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/pdb.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/pdb.c new file mode 100644 index 0000000000000000000000000000000000000000..cfd1f3b8ac9fd5fefdba6902e11536d1df7ff36b --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/pdb.c @@ -0,0 +1,417 @@ +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include +#include +#include +#include "freesasa_internal.h" +#include "pdb.h" + +//len >= 6 +static inline int +pdb_line_check(const char *line, int len) +{ + assert(line); + if (len < 6) return FREESASA_FAIL; + if (strlen(line) < len) return FREESASA_FAIL; + if (strncmp("ATOM", line, 4) != 0 && + strncmp("HETATM", line, 6) != 0) { + return FREESASA_FAIL; + } + return FREESASA_SUCCESS; +} + +/** + Extracts a double from the line of maximum width characters, to + allow checking for empty fields (instead of just reading the first + float that comes along. + */ +static inline int +pdb_get_double(const char *line, int width, double *val) +{ + // allow truncated lines + if (strlen(line) < width) width = strlen(line); + char buf[width+1]; + float tmp; + memcpy(buf, line, width); + buf[width] = '\0'; + if (sscanf(buf, "%f", &tmp) == 1) { + *val = tmp; + return FREESASA_SUCCESS; + } + return FREESASA_FAIL; +} + +int +freesasa_pdb_get_models(FILE* pdb, + struct file_range** ranges) +{ + assert(pdb != NULL); + size_t len = PDB_LINE_STRL; + char *line = NULL; + int n = 0, n_end = 0, error = 0; + long last_pos = ftell(pdb); + struct file_range *it = NULL, *itb; + + while (getline(&line, &len, pdb) != -1) { + if (strncmp("MODEL",line,5)==0) { + ++n; + itb = it; + it = realloc(it, sizeof(struct file_range)*n); + if (!it) { + free(itb); + error = mem_fail(); + break; + } + it[n-1].begin = last_pos; + } + if (strncmp("ENDMDL",line,6)==0) { + ++n_end; + if (n != n_end) { + error = fail_msg("mismatch between MODEL and ENDMDL in input"); + break; + } + it[n-1].end = ftell(pdb); + } + last_pos = ftell(pdb); + } + free(line); + if (n == 0) { // when there are no models, the whole file is the model + free(it); + it = NULL; + } + if (error == FREESASA_FAIL) { + free(it); + *ranges = NULL; + return FREESASA_FAIL; + } + *ranges = it; + return n; +} + +int +freesasa_pdb_get_chains(FILE *pdb, + struct file_range model, + struct file_range **ranges, + int options) +{ + assert(pdb); + assert(ranges); + // it is assumed that 'model' is valid for 'pdb' + + int n_chains = 0; + size_t len = PDB_LINE_STRL; + char *line = NULL; + struct file_range *chains = NULL, *chb; + char last_chain = '\0'; + long last_pos = model.begin; + *ranges = NULL; + + // for each model, find file ranges for each chain, store them + // in the dynamically growing array chains + fseek(pdb,model.begin,SEEK_SET); + while (getline(&line, &len, pdb) != -1 && + ftell(pdb) < model.end ) { + if (strncmp("ATOM",line,4)==0 || ( (options & FREESASA_INCLUDE_HETATM) && + (strncmp("HETATM",line,6) == 0) ) ) { + char chain = freesasa_pdb_get_chain_label(line); + if (chain != last_chain) { + if (n_chains > 0) chains[n_chains-1].end = last_pos; + ++n_chains; + chb = chains; + chains = realloc(chains,sizeof(struct file_range)*n_chains); + if (!chains) { + free(chb); + free(line); + return mem_fail(); + } + chains[n_chains-1].begin = last_pos; + last_chain = chain; + } + } + last_pos = ftell(pdb); + } + free(line); + + if (n_chains > 0) { + chains[n_chains-1].end = last_pos; + chains[0].begin = model.begin; //preserve model info + *ranges = chains; + } else { + *ranges = NULL; + } + return n_chains; +} + + +int +freesasa_pdb_get_atom_name(char *name, + const char *line) +{ + assert(name); + assert(line); + if (pdb_line_check(line,PDB_ATOM_NAME_STRL+12) == FREESASA_FAIL) { + name[0] = '\0'; + return FREESASA_FAIL; + } + strncpy(name,line+12,PDB_ATOM_NAME_STRL); + name[PDB_ATOM_NAME_STRL] = '\0'; + return FREESASA_SUCCESS; +} + +int +freesasa_pdb_get_res_name(char *name, + const char *line) +{ + assert(name); + assert(line); + if (pdb_line_check(line,PDB_ATOM_RES_NAME_STRL+17) == FREESASA_FAIL) { + name[0] = '\0'; + return FREESASA_FAIL; + } + strncpy(name, line+17, PDB_ATOM_RES_NAME_STRL); + name[PDB_ATOM_RES_NAME_STRL] = '\0'; + return FREESASA_SUCCESS; +} + +int +freesasa_pdb_get_coord(double *xyz, + const char *line) +{ + assert(xyz); + assert(line); + if (pdb_line_check(line,54) == FREESASA_FAIL) { + return FREESASA_FAIL; + } + if (sscanf(line+30, "%lf%lf%lf", &xyz[0], &xyz[1], &xyz[2]) != 3) { + return fail_msg("could not read coordinates from line '%s'",line); + } + return FREESASA_SUCCESS; +} + +int +freesasa_pdb_get_res_number(char *number, + const char* line) +{ + assert(number); + assert(line); + if (pdb_line_check(line,PDB_ATOM_RES_NUMBER_STRL+22) == FREESASA_FAIL) { + number[0] = '\0'; + return FREESASA_FAIL; + } + strncpy(number, line+22, PDB_ATOM_RES_NUMBER_STRL); + number[PDB_ATOM_RES_NUMBER_STRL] = '\0'; + return FREESASA_SUCCESS; +} +char +freesasa_pdb_get_chain_label(const char* line) +{ + assert(line); + if (pdb_line_check(line,21) == FREESASA_FAIL) return '\0'; + return line[21]; +} + +char +freesasa_pdb_get_alt_coord_label(const char* line) +{ + assert(line); + if (pdb_line_check(line,16) == FREESASA_FAIL) return '\0'; + return line[16]; +} + +int +freesasa_pdb_get_symbol(char *symbol, + const char* line) +{ + assert(line); + if (pdb_line_check(line,76+PDB_ATOM_SYMBOL_STRL) == FREESASA_FAIL) { + symbol[0] = '\0'; + return FREESASA_FAIL; + } + strncpy(symbol,line+76,2); + symbol[2] = '\0'; + return FREESASA_SUCCESS; +} + +int +freesasa_pdb_get_occupancy(double *occ, + const char* line) +{ + assert(line); + // allow truncated lines + if (pdb_line_check(line, 55) == FREESASA_SUCCESS) + return pdb_get_double(line+54, 6, occ); + return FREESASA_FAIL; +} + +int +freesasa_pdb_get_bfactor(double *bfac, + const char* line) +{ + assert(line); + // allow truncated lines + if (pdb_line_check(line, 61) == FREESASA_SUCCESS) + return pdb_get_double(line+60, 6, bfac); + return FREESASA_FAIL; +} + +int +freesasa_pdb_ishydrogen(const char* line) +{ + assert(line); + if (pdb_line_check(line,13) == FREESASA_FAIL) return FREESASA_FAIL; + //hydrogen + if (line[12] == 'H' || line[13] == 'H') return 1; + //hydrogen + if (line[12] == 'D' || line[13] == 'D') return 1; + return 0; +} + +static int +write_pdb_impl(FILE *output, + freesasa_node *structure) +{ + assert(freesasa_node_type(structure) == FREESASA_NODE_STRUCTURE); + + char buf[PDB_LINE_STRL+1], buf2[6]; + int model; + double radius; + const char *line = NULL; + freesasa_node *chain = NULL, *residue = NULL, *atom = NULL; + const freesasa_nodearea *area = NULL; + const char *last_res_name = NULL, *last_res_number = NULL, *last_chain = NULL; + + fprintf(output, "REMARK 999 This PDB file was generated by %s.\n", freesasa_string); + fprintf(output, "REMARK 999 In the ATOM records temperature factors have been\n" + "REMARK 999 replaced by the SASA of the atom, and the occupancy\n" + "REMARK 999 by the radius used in the calculation.\n"); + model = freesasa_node_structure_model(structure); + if (model > 0) fprintf(output, "MODEL %4d\n", model); + else fprintf(output, "MODEL 1\n"); + + chain = freesasa_node_children(structure); + + // Write ATOM entries + while (chain) { + residue = freesasa_node_children(chain); + while (residue) { + atom = freesasa_node_children(residue); + while (atom) { + line = freesasa_node_atom_pdb_line(atom); + area = freesasa_node_area(atom); + radius = freesasa_node_atom_radius(atom); + + if (line == NULL) { + return fail_msg("PDB input not valid or not present"); + } + + strncpy(buf, line, PDB_LINE_STRL); + sprintf(&buf[54], "%6.2f%6.2f", radius, area->total); + fprintf(output, "%s\n", buf); + + atom = freesasa_node_next(atom); + } + last_res_name = freesasa_node_name(residue); + last_res_number = freesasa_node_residue_number(residue); + residue = freesasa_node_next(residue); + } + last_chain = freesasa_node_name(chain); + chain = freesasa_node_next(chain); + } + + // Write TER and ENDMDL lines + strncpy(buf2, &buf[6], 5); + buf2[5]='\0'; + fprintf(output,"TER %5d %4s %c%4s\nENDMDL\n", + atoi(buf2)+1, last_res_name, last_chain[0], last_res_number); + + fflush(output); + if (ferror(output)) { + return fail_msg(strerror(errno)); + } + + return FREESASA_SUCCESS; +} + +int +freesasa_write_pdb(FILE *output, + freesasa_node *root) +{ + assert(output); + assert(root); + assert(freesasa_node_type(root) == FREESASA_NODE_ROOT); + + freesasa_node *structure = + freesasa_node_children(freesasa_node_children(root)); + + while(structure) { + if (write_pdb_impl(output, structure) == FREESASA_FAIL) { + return fail_msg(""); + } + structure = freesasa_node_next(structure); + } + + return FREESASA_SUCCESS; +} + +#if USE_CHECK +#include +#include + +START_TEST (test_pdb) +{ + double v; + ck_assert(pdb_line_check("", 6) == FREESASA_FAIL); + ck_assert(pdb_line_check("ATOM", 4) == FREESASA_FAIL); + ck_assert(pdb_line_check("ATOM", 6) == FREESASA_FAIL); + ck_assert(pdb_line_check("HETAT", 6) == FREESASA_FAIL); + ck_assert(pdb_line_check("HETAT ", 6) == FREESASA_FAIL); + ck_assert(pdb_line_check("BLA BLA BLA", 10) == FREESASA_FAIL); + ck_assert(pdb_line_check("BLA BLA BLA", 11) == FREESASA_FAIL); + ck_assert(pdb_line_check("BLA BLA BLA", 12) == FREESASA_FAIL); + + //these will pass, although they would be useless + ck_assert(pdb_line_check("ATOM ", 6) == FREESASA_SUCCESS); + ck_assert(pdb_line_check("HETATM", 6) == FREESASA_SUCCESS); + + // a more likely type of error + ck_assert(pdb_line_check("HETATM", 7) == FREESASA_FAIL); + + // The normal case + ck_assert(pdb_line_check("ATOM 1 N MET A 1 27.340 " + "24.430 2.614 1.00 9.67 N ", + 80) + == FREESASA_SUCCESS); + + v = 0; + ck_assert(pdb_get_double("1.23", 4, &v) == FREESASA_SUCCESS); + ck_assert(fabs(1.23 - v) < 1e-5); + v = 0; + ck_assert(pdb_get_double(" 1.23", 5, &v) == FREESASA_SUCCESS); + ck_assert(fabs(1.23 - v) < 1e-5); + v = 0; + ck_assert(pdb_get_double("1.23", 10, &v) == FREESASA_SUCCESS); + ck_assert(fabs(1.23 - v) < 1e-5); + v = 0; + ck_assert(pdb_get_double("1.23 4.56", 10, &v) == FREESASA_SUCCESS); + ck_assert(fabs(1.23 - v) < 1e-5); + + ck_assert(pdb_get_double(" ", 10, &v) == FREESASA_FAIL); + ck_assert(pdb_get_double(" 1.23", 4, &v) == FREESASA_FAIL); + ck_assert(pdb_get_double("abc", 10, &v) == FREESASA_FAIL); + ck_assert(pdb_get_double("a 1.23", 6, &v) == FREESASA_FAIL); +} +END_TEST + +TCase * +test_pdb_static() +{ + TCase *tc = tcase_create("pdb.c static"); + tcase_add_test(tc, test_pdb); + + return tc; +} + +#endif //USE_CHECK diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/pdb.h b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/pdb.h new file mode 100644 index 0000000000000000000000000000000000000000..ad975bbc9f4c569e920dc8f667b6cd9823396362 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/pdb.h @@ -0,0 +1,199 @@ +#ifndef FREESASA_PDB_H +#define FREESASA_PDB_H + +#include "freesasa.h" +#include "freesasa_internal.h" + +/** + @file + @author Simon Mitternacht + + The following functions all extract info from the PDB lines `ATOM` + and `HETATM`. Valid lines have to begin with either `ATOM` or + `HETATM` and be sufficiently long to contain the value in + question. +*/ + + +#define PDB_ATOM_NAME_STRL 4 //!< Length of strings with atom names, such as `" CA "`. +#define PDB_ATOM_RES_NAME_STRL 3 //!< Length of string with residue names, such as `"ALA"`. +#define PDB_ATOM_RES_NUMBER_STRL 4 //!< Length of string with residue number, such as `" 123"`. +#define PDB_ATOM_SYMBOL_STRL 2 //!< Length for string with element symbol, such "FE" +#define PDB_LINE_STRL 80 //!< Length of a line in PDB file. + +/** + Finds the location of all MODEL entries in the file pdb, returns + the number of models found. + + The array *ranges will be dynamically allocated to contain a + file ranges for each model. + + @return Returns 0 if no MODEL lines were found (for example an + X-ray structure with only one model) and sets *ranges to + NULL. A return value of 0 doesn't have to mean the file is + empty. ::FREESASA_FAIL if malloc-failure. + */ +int +freesasa_pdb_get_models(FILE* pdb, + struct file_range** ranges); + +/** + Finds the location of all chains within the file range 'model'. + + @param pdb The pdb-file + @param model The ::file_range to search for chains within. + @param ranges The address to a dynamically allocated array + containing the ::file_range of each chain will be stored here. + @param options Bitfield, can be used to set + ::FREESASA_INCLUDE_HETATM. + @return Number of chains found. Returns ::FREESASA_FAIL if memory + allocation fails. + */ +int +freesasa_pdb_get_chains(FILE *pdb, + struct file_range model, + struct file_range **ranges, + int options); +/** + Get atom name from a PDB line. + + Extracts the whole atom name field from an `ATOM` or `HETATM` PDB + line, including padding, i.e. a string of ::PDB_ATOM_NAME_STRL + characters. For example `" CA "` for a regular C-alpha. If the + line is invalid, the name will be an empty string and the function + returns ::FREESASA_FAIL. + + @param name The name is written to this string. + @param line Line from a PDB file. + @return ::FREESASA_SUCCESS if input is readable, else ::FREESASA_FAIL. + */ +int +freesasa_pdb_get_atom_name(char *name, + const char *line); + +/** + Get residue name from a PDB line. + + Extracts the whole residue name from an `ATOM` or `HETATM` PDB + line, i.e. a string of ::PDB_ATOM_RES_NAME_STRL characters. For + example `"ALA"` for an Alanine. If theline is invalid, the name + will be an empty string and the function returns ::FREESASA_FAIL. + + @param name The name is written to this string. + @param line Line from a PDB file. + @return ::FREESASA_SUCCESS if input is readable, else ::FREESASA_FAIL. + */ +int +freesasa_pdb_get_res_name(char *name, + const char *line); + +/** + Get atom coordinates from a PDB line. + + Extracts x-, y- and z-coordinates from an `ATOM` or `HETATM` PDB + line. If the line is invalid, the function returns ::FREESASA_FAIL + and coord will remain unchanged. + + @param coord The coordiantes are written to this array as x,y,z. + @param line Line from a PDB file. + @return ::FREESASA_SUCCESS if input is readable, else ::FREESASA_FAIL. + */ +int +freesasa_pdb_get_coord(double *coord, + const char *line); + +/** + Get residue number from a PDB line. + + Extracts residue number (ResSeq) as a string from an `ATOM` or + `HETATM` PDB line as a string. String format is used because not + all residue-numbers are numbers. The string should have length + ::PDB_ATOM_RES_NUMBER_STRL. If the line is invalid, the number will be an + empty string and the function returns ::FREESASA_FAIL. + + @param number The residue number will be saved to this string. + @param line Line from a PDB file. + @return ::FREESASA_SUCCESS if input is readable, else ::FREESASA_FAIL. + */ +int +freesasa_pdb_get_res_number(char *number, + const char* line); + +/** + Get chain label from PDB line. + + Extracts the one character chain label (Chain identifier) from an + `ATOM` or `HETATM` PDB line (i.e. `'A'`, `'B'`, `'C'`, ...) + + @param line Line from a PDB file. + @return The chain label. If the line is invalid, the function + returns '\0'. + */ +char +freesasa_pdb_get_chain_label(const char* line); + +/** + Get alternate coordinate label from PDB line. + + If there is more than one set of coordinates for an atom there + will be a label 'A', 'B', etc (Alternate location indicator). Else + the label is ' '. + + @param line Line from a PDB file. + @return The label. If line is invalid, the function returns + '\0'. + */ +char +freesasa_pdb_get_alt_coord_label(const char* line); + +/** + Get element symbol from PDB line. + + Writes padded string to argument symbol, i.e. " C", "SE", etc. + + @param symbol The symbol will be written to this string. + @param line Line from a PDB file. + @return ::FREESASA_SUCCESS line has 78 or more characters. ::FREESASA_FAIL if + line too short. Does not check if symbol is valid. + */ +int +freesasa_pdb_get_symbol(char *symbol, + const char* line); + +/** + Get occupancy from PDB line + + @param occ The occupancy will be written to this location. + @param line Line from a PDB file + + @return ::FREESASA_SUCCESS if line is long enough, starts with + ATOM or HETATM, and characters 55-60 contain a number. + */ +int +freesasa_pdb_get_occupancy(double *occ, + const char* line); +/** + Get temperature factor (B-factor) from PDB line + + @param bfac The B-factor will be written to this location. + @param line Line from a PDB file + @return ::FREESASA_SUCCESS if line is long enough, starts with + ATOM or HETATM, and characters 61-66 contain a number. + */ +int +freesasa_pdb_get_bfactor(double *bfac, + const char* line); + +/** + Is atom Hydrogen? + + Checks if an atom from an `ATOM` or `HETATM` PDB line is Hydrogen. + + @param line Line from a PDB file. + @return 1 if Hydrogen (or deuterium). 0 otherwise. If line is + invalid, the function returns ::FREESASA_FAIL. + */ +int +freesasa_pdb_ishydrogen(const char* line); + +#endif /* FREESASA_PDB_H */ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/pdb.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/pdb.o new file mode 100644 index 0000000000000000000000000000000000000000..ef73125e468e85b66b79bc77bd0128a7f68ec958 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/pdb.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/rsa.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/rsa.c new file mode 100644 index 0000000000000000000000000000000000000000..5088f9248eb198d69b77601c9582514cfaf697ff --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/rsa.c @@ -0,0 +1,176 @@ +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include +#include +#include +#include + +#include "pdb.h" +#include "freesasa_internal.h" +#include "classifier.h" + +void +freesasa_residue_rel_nodearea(freesasa_nodearea *rel, + const freesasa_nodearea *abs, + const freesasa_nodearea *ref) +{ + rel->total = 100. * abs->total / ref->total; + rel->side_chain = 100. * abs->side_chain / ref->side_chain; + rel->main_chain = 100. * abs->main_chain / ref->main_chain; + rel->polar = 100. * abs->polar / ref->polar; + rel->apolar = 100. * abs->apolar / ref->apolar; + rel->name = abs->name; +} + +static void +rsa_print_header(FILE *output, + const char *config_name, + const char *protein_name, + const char *chains, + const freesasa_parameters *parameters, + int options) +{ + freesasa_algorithm alg = parameters->alg; +#ifdef PACKAGE_VERSION + fprintf(output, "REM FreeSASA " PACKAGE_VERSION "\n"); +#else + fprintf(output, "REM FreeSASA\n"); +#endif + fprintf(output, "REM Absolute and relative SASAs for %s\n", protein_name); + if (!(options & FREESASA_OUTPUT_SKIP_REL)) + fprintf(output, "REM Atomic radii and reference values for relative SASA: %s\n", config_name); + else + fprintf(output, "REM No reference values available to calculate relative SASA\n"); + fprintf(output, "REM Chains: %s\n", chains); + fprintf(output, "REM Algorithm: %s\n", freesasa_alg_name(alg)); + fprintf(output, "REM Probe-radius: %.2f\n", parameters->probe_radius); + if (alg == FREESASA_LEE_RICHARDS) { + fprintf(output, "REM Slices: %d\n", parameters->lee_richards_n_slices); + } else if (alg == FREESASA_SHRAKE_RUPLEY) { + fprintf(output, "REM Test-points: %d\n", parameters->shrake_rupley_n_points); + } + fprintf(output, "REM RES _ NUM All-atoms Total-Side Main-Chain Non-polar All polar\n"); + fprintf(output, "REM ABS REL ABS REL ABS REL ABS REL ABS REL\n"); +} + +static inline void +rsa_print_abs_rel(FILE*output, + double abs, + double rel) +{ + fprintf(output, "%7.2f", abs); + if (isfinite(rel)) fprintf(output, "%6.1f", rel); + else fprintf(output, " N/A"); +} + +static inline void +rsa_print_abs_only(FILE *output, + double abs) +{ + fprintf(output, "%7.2f", abs); + fprintf(output, " N/A"); +} + +static int +rsa_print_residue(FILE *output, + int iaa, + const freesasa_nodearea *abs, + const freesasa_nodearea *rel, + freesasa_node *residue) +{ + const char *resi_str; + char chain; + + resi_str = freesasa_node_residue_number(residue); + chain = freesasa_node_name(freesasa_node_parent(residue))[0]; + + fprintf(output, "RES %s %c%s ", abs->name, chain, resi_str); + if (rel->name != NULL) { + rsa_print_abs_rel(output, abs->total, rel->total); + rsa_print_abs_rel(output, abs->side_chain, rel->side_chain); + rsa_print_abs_rel(output, abs->main_chain, rel->main_chain); + rsa_print_abs_rel(output, abs->apolar, rel->apolar); + rsa_print_abs_rel(output, abs->polar, rel->polar); + } else { + rsa_print_abs_only(output, abs->total); + rsa_print_abs_only(output, abs->side_chain); + rsa_print_abs_only(output, abs->main_chain); + rsa_print_abs_only(output, abs->apolar); + rsa_print_abs_only(output, abs->polar); + } + fprintf(output, "\n"); + return FREESASA_SUCCESS; +} + +int +freesasa_write_rsa(FILE *output, + freesasa_node *tree, + int options) +{ + assert(output); + assert(tree); + + freesasa_node *residue, *chain, *structure_node, + *result_node = freesasa_node_children(tree); + + const freesasa_nodearea *abs, *reference; + freesasa_nodearea rel; + int res_index, chain_index; + const freesasa_parameters *parameters; + + parameters = freesasa_node_result_parameters(result_node); + structure_node = freesasa_node_children(result_node); + chain = freesasa_node_children(structure_node); + + rsa_print_header(output, freesasa_node_classified_by(result_node), + freesasa_node_name(result_node), freesasa_node_name(structure_node), parameters, options); + + res_index = chain_index = 0; + while(chain) { + residue = freesasa_node_children(chain); + while (residue) { + abs = freesasa_node_area(residue); + reference = freesasa_node_residue_reference(residue); + if (reference && !(options & FREESASA_OUTPUT_SKIP_REL)) { + freesasa_residue_rel_nodearea(&rel, abs, reference); + } else { + rel = freesasa_nodearea_null; + } + rsa_print_residue(output, res_index, abs, &rel, residue); + ++res_index; + residue = freesasa_node_next(residue); + } + chain = freesasa_node_next(chain); + } + + fprintf(output, "END Absolute sums over single chains surface\n"); + + chain = freesasa_node_children(structure_node); + chain_index = 0; + while(chain) { + const char *name = freesasa_node_name(chain); + abs = freesasa_node_area(chain); + + fprintf(output,"CHAIN%3d %c %10.1f %10.1f %10.1f %10.1f %10.1f\n", + chain_index+1, name[0], abs->total, abs->side_chain, + abs->main_chain, abs->apolar, abs->polar); + + ++chain_index; + chain = freesasa_node_next(chain); + } + + abs = freesasa_node_area(structure_node); + fprintf(output, "END Absolute sums over all chains\n"); + fprintf(output,"TOTAL %10.1f %10.1f %10.1f %10.1f %10.1f\n", + abs->total, abs->side_chain, abs->main_chain, abs->apolar, abs->polar); + + fflush(output); + if (ferror(output)) { + return fail_msg(strerror(errno)); + } + + return FREESASA_SUCCESS; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/rsa.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/rsa.o new file mode 100644 index 0000000000000000000000000000000000000000..f99f3f40a63f6cd84cdf6fc606120f8e960d03d6 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/rsa.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/sasa_lr.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/sasa_lr.c new file mode 100644 index 0000000000000000000000000000000000000000..98aa31928c2753d07051e2de19bd32a6e567a95b --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/sasa_lr.c @@ -0,0 +1,404 @@ +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include +#include +#include +#include +#if USE_THREADS +# include +#endif + +#include "freesasa_internal.h" +#include "nb.h" + +const double TWOPI = 2*M_PI; + +//calculation parameters and data (results stored in *sasa) +typedef struct { + int n_atoms; + double *radii; //including probe + const coord_t *xyz; + nb_list *adj; + int n_slices_per_atom; + double *sasa; // results +} lr_data; + +typedef struct { + int first_atom; + int last_atom; + lr_data *lr; +} lr_thread_interval; + +#if USE_THREADS +static int lr_do_threads(int n_threads, lr_data*); +static void *lr_thread(void *arg); +#endif + +/** Returns the are of atom i */ +static double +atom_area(lr_data *lr,int i); + +/** Sum of exposed arcs based on buried arc intervals arc, assumes no + intervals cross zero */ +static double +exposed_arc_length(double *restrict arc, int n); + +/** Release contenst of lr_data pointer*/ +static void +release_lr(lr_data *lr) +{ + free(lr->radii); + freesasa_nb_free(lr->adj); + lr->radii = NULL; + lr->adj = NULL; +} + +/** Initialize object to be used for L&R calculation */ +static int +init_lr(lr_data *lr, + double *sasa, + const coord_t *xyz, + const double *atom_radii, + double probe_radius, + int n_slices_per_atom) +{ + const int n_atoms = freesasa_coord_n(xyz); + + lr->n_atoms = n_atoms; + lr->xyz = xyz; + lr->adj = NULL; + lr->n_slices_per_atom = n_slices_per_atom; + lr->sasa = sasa; + + lr->radii = malloc(sizeof(double)*n_atoms); + if (lr->radii == NULL) { + return mem_fail(); + } + + //init some arrays + for (int i = 0; i < n_atoms; ++i) { + lr->radii[i] = atom_radii[i] + probe_radius; + sasa[i] = 0.; + } + + // determine which atoms are neighbours + lr->adj = freesasa_nb_new(xyz, lr->radii); + + if (lr->adj == NULL) { + release_lr(lr); + return FREESASA_FAIL; + } + + return FREESASA_SUCCESS; + +} + +int +freesasa_lee_richards(double *sasa, + const coord_t *xyz, + const double *atom_radii, + const freesasa_parameters *param) +{ + assert(sasa); + assert(xyz); + assert(atom_radii); + + if (param == NULL) param = &freesasa_default_parameters; + + int return_value = FREESASA_SUCCESS, + n_atoms = freesasa_coord_n(xyz), + n_threads = param->n_threads, + resolution = param->lee_richards_n_slices; + double probe_radius = param->probe_radius; + lr_data lr; + + if (resolution <= 0) + return fail_msg("%f slices per atom invalid resolution in L&R, must be > 0\n", resolution); + + if (n_atoms == 0) { + return freesasa_warn("in %s(): empty coordinates", __func__); + } + if (n_threads > n_atoms) { + n_threads = n_atoms; + freesasa_warn("no sense in having more threads than atoms, only using %d threads", + n_threads); + } + + if(init_lr(&lr, sasa, xyz, atom_radii, probe_radius, resolution)) + return FREESASA_FAIL; + + if (n_threads > 1) { +#if USE_THREADS + return_value = lr_do_threads(n_threads, &lr); +#else + return_value = freesasa_warn("in %s(): program compiled for single-threaded use, " + "but multiple threads were requested, will " + "proceed in single-threaded mode\n", + __func__); + n_threads = 1; +#endif /* pthread */ + } + if (n_threads == 1) { + for (int i = 0; i < lr.n_atoms; ++i) { + lr.sasa[i] = atom_area(&lr, i); + } + } + release_lr(&lr); + return return_value; +} + +#if USE_THREADS +static int +lr_do_threads(int n_threads, + lr_data *lr) +{ + pthread_t thread[n_threads]; + lr_thread_interval t_data[n_threads]; + int n_perthread = lr->n_atoms/n_threads, res; + int threads_created = 0, return_value = FREESASA_SUCCESS; + + for (int t = 0; t < n_threads; ++t) { + t_data[t].first_atom = t*n_perthread; + if (t == n_threads-1) { + t_data[t].last_atom = lr->n_atoms - 1; + } else { + t_data[t].last_atom = (t+1)*n_perthread - 1; + } + t_data[t].lr = lr; + res = pthread_create(&thread[t], NULL, lr_thread, + (void *) &t_data[t]); + if (res) { + return_value = fail_msg(freesasa_thread_error(res)); + break; + } + ++threads_created; + } + for (int t = 0; t < threads_created; ++t) { + res = pthread_join(thread[t],NULL); + if (res) { + return_value = fail_msg(freesasa_thread_error(res)); + } + } + return return_value; +} + +static void* +lr_thread(void *arg) +{ + lr_thread_interval *ti = ((lr_thread_interval*) arg); + for (int i = ti->first_atom; i <= ti->last_atom; ++i) { + /* the different threads write to different parts of the + array, so locking shouldn't be necessary */ + ti->lr->sasa[i] = atom_area(ti->lr, i); + } + pthread_exit(NULL); +} +#endif /* USE_THREADS */ + +static double +atom_area(lr_data *lr, + int i) +{ + /* This function is large because a large number of pre-calculated + arrays need to be accessed efficiently. Partially dereferenced + here to make access more efficient. + + Variables are named according to the documentation (see page + "Geometry of Lee & Richards' algorithm") */ + + const int nni = lr->adj->nn[i]; + const double * restrict const v = freesasa_coord_all(lr->xyz); + const double * restrict const R = lr->radii; + const int * restrict const nbi = lr->adj->nb[i]; + const double * restrict const xydi = lr->adj->xyd[i]; + const double * restrict const xdi = lr->adj->xd[i]; + const double * restrict const ydi = lr->adj->yd[i]; + const double zi = v[3*i+2], Ri = R[i]; + const int ns = lr->n_slices_per_atom; + double arc[nni*4], z_nb[nni], R_nb[nni]; + double z, delta, sasa = 0; + + for (int j = 0; j < nni; ++j) { + z_nb[j] = v[3*nbi[j]+2]; + R_nb[j] = R[nbi[j]]; + } + + delta = 2*Ri/ns; + z = zi-Ri-0.5*delta; + for (int islice = 0; islice < ns; ++islice) { + z += delta; + const double di = fabs(zi - z); + const double Ri_prime2 = Ri*Ri-di*di; + if (Ri_prime2 < 0 ) continue; // handle round-off errors + const double Ri_prime = sqrt(Ri_prime2); + if (Ri_prime <= 0) continue; // more round-off errors + int n_arcs = 0, is_buried = 0; + for (int j = 0; j < nni; ++j) { + const double zj = z_nb[j]; + const double dj = fabs(zj - z); + const double Rj = R_nb[j]; + if (dj < Rj) { + const double Rj_prime2 = Rj*Rj-dj*dj; + const double Rj_prime = sqrt(Rj_prime2); + const double dij = xydi[j]; + double alpha, beta, inf, sup; + int narc2; + if (dij >= Ri_prime + Rj_prime) { // atoms aren't in contact + continue; + } + if (dij + Ri_prime < Rj_prime) { // circle i is completely inside j + is_buried = 1; + break; + } + if (dij + Rj_prime < Ri_prime) { // circle j is completely inside i + continue; + } + // arc of circle i intersected by circle j + alpha = acos ((Ri_prime2 + dij*dij - Rj_prime2)/(2.0*Ri_prime*dij)); + // position of mid-point of intersection along circle i + beta = atan2 (ydi[j],xdi[j]) + M_PI; + inf = beta - alpha; + sup = beta + alpha; + if (inf < 0) inf += TWOPI; + if (sup > 2*M_PI) sup -= TWOPI; + narc2 = 2*n_arcs; + // store the arc, if arc passes 2*PI split into two + if (sup < inf) { + //store arcs as contiguous pairs of angles + arc[narc2] = 0; + arc[narc2+1] = sup; + //second arc + arc[narc2+2] = inf; + arc[narc2+3] = TWOPI; + n_arcs += 2; + } else { + arc[narc2] = inf; + arc[narc2+1] = sup; + ++n_arcs; + } + } + } + if (is_buried == 0) { + sasa += delta*Ri*exposed_arc_length(arc,n_arcs); + } + } + return sasa; +} + +//insertion sort (faster than qsort for these short lists) +inline static void +sort_arcs(double * restrict arc, + int n) +{ + double tmp[2]; + double *end = arc+2*n, *arcj, *arci; + for (arci = arc+2; arci < end; arci += 2) { + //memcpy(tmp,arci,2*sizeof(double)); + // this is much faster than memcpy for this small chunk + *tmp = *arci; + *(tmp+1) = *(arci+1); + arcj = arci; + while (arcj > arc && *(arcj-2) > tmp[0]) { + //memcpy(arcj,arcj-2,2*sizeof(double)); + *arcj = *(arcj-2); + *(arcj+1) = *(arcj-1); + arcj -= 2; + } + //memcpy(arcj,tmp,2*sizeof(double)); + *arcj = *tmp; + *(arcj+1) = *(tmp+1); + } +} + +// sort arcs by start-point, loop through them to sum parts of circle +// not covered by any of the arcs +inline static double +exposed_arc_length(double * restrict arc, + int n) +{ + if (n == 0) return TWOPI; + double sum, sup, tmp; + sort_arcs(arc,n); + sum = arc[0]; + sup = arc[1]; + // in the following it is assumed that the arc[i2] <= arc[i2+1] + for (int i2 = 2; i2 < 2*n; i2 += 2) { + if (sup < arc[i2]) sum += arc[i2] - sup; + tmp = arc[i2+1]; + if (tmp > sup) sup = tmp; + } + return sum + TWOPI - sup; +} + +#if USE_CHECK +#include + +static int +is_identical(const double *l1, const double *l2, int n) { + for (int i = 0; i < n; ++i) { + if (l1[i] != l2[i]) return 0; + } + return 1; +} + +static int +is_sorted(const double *list,int n) +{ + for (int i = 0; i < n - 1; ++i) if (list[2*i] > list[2*i+1]) return 0; + return 1; +} + +START_TEST (test_sort_arcs) { + double a_ref[] = {0,1,2,3}, b_ref[] = {-2,0,-1,0,-1,1}; + double a1[4] = {0,1,2,3}, a2[4] = {2,3,0,1}; + double b1[6] = {-2,0,-1,0,-1,1}, b2[6] = {-1,1,-2,0,-1,1}; + sort_arcs(a1,2); + sort_arcs(a2,2); + sort_arcs(b1,3); + sort_arcs(b2,3); + ck_assert(is_sorted(a1,2)); + ck_assert(is_sorted(a2,2)); + ck_assert(is_sorted(b1,3)); + ck_assert(is_sorted(b2,3)); + ck_assert(is_identical(a_ref,a1,4)); + ck_assert(is_identical(a_ref,a2,4)); + ck_assert(is_identical(b_ref,b1,6)); +} +END_TEST + +START_TEST (test_exposed_arc_length) +{ + double a1[4] = {0,0.1*TWOPI,0.9*TWOPI,TWOPI}, a2[4] = {0.9*TWOPI,TWOPI,0,0.1*TWOPI}; + double a3[4] = {0,TWOPI,1,2}, a4[4] = {1,2,0,TWOPI}; + double a5[4] = {0.1*TWOPI,0.2*TWOPI,0.5*TWOPI,0.6*TWOPI}; + double a6[4] = {0.1*TWOPI,0.2*TWOPI,0.5*TWOPI,0.6*TWOPI}; + double a7[4] = {0.1*TWOPI,0.3*TWOPI,0.15*TWOPI,0.2*TWOPI}; + double a8[4] = {0.15*TWOPI,0.2*TWOPI,0.1*TWOPI,0.3*TWOPI}; + double a9[10] = {0.05,0.1, 0.5,0.6, 0,0.15, 0.7,0.8, 0.75,TWOPI}; + ck_assert(fabs(exposed_arc_length(a1,2) - 0.8*TWOPI) < 1e-10); + ck_assert(fabs(exposed_arc_length(a2,2) - 0.8*TWOPI) < 1e-10); + ck_assert(fabs(exposed_arc_length(a3,2)) < 1e-10); + ck_assert(fabs(exposed_arc_length(a4,2)) < 1e-10); + ck_assert(fabs(exposed_arc_length(a5,2) - 0.8*TWOPI) < 1e-10); + ck_assert(fabs(exposed_arc_length(a6,2) - 0.8*TWOPI) < 1e-10); + ck_assert(fabs(exposed_arc_length(a7,2) - 0.8*TWOPI) < 1e-10); + ck_assert(fabs(exposed_arc_length(a8,2) - 0.8*TWOPI) < 1e-10); + ck_assert(fabs(exposed_arc_length(a9,5) - 0.45) < 1e-10); + // can't think of anything more qualitatively different here +} +END_TEST + +TCase * +test_LR_static() +{ + TCase *tc = tcase_create("sasa_lr.c static"); + tcase_add_test(tc, test_sort_arcs); + tcase_add_test(tc, test_exposed_arc_length); + + return tc; +} + +#endif // USE_CHECK diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/sasa_lr.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/sasa_lr.o new file mode 100644 index 0000000000000000000000000000000000000000..4f20a150abf2f4f88498a15255f35e4934204ce6 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/sasa_lr.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/sasa_sr.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/sasa_sr.c new file mode 100644 index 0000000000000000000000000000000000000000..5c71125f170383048e59802e26fe3463569caaca --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/sasa_sr.c @@ -0,0 +1,293 @@ +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include +#include +#include +#if USE_THREADS +# include +#endif + +#include "freesasa_internal.h" +#include "nb.h" + +#ifdef __GNUC__ +#define __attrib_pure__ __attribute__((pure)) +#else +#define __attrib_pure__ +#endif + +// calculation parameters (results stored in *sasa) +typedef struct { + int i1,i2; // for multithreading, range of atoms + int n_atoms; + int n_points; + double probe_radius; + const coord_t *xyz; + coord_t *srp; // test-points + double *r; + double *r2; + nb_list *nb; + double *sasa; +} sr_data; + +#if USE_THREADS +static int sr_do_threads(int n_threads, sr_data *sr); +static void *sr_thread(void *arg); +#endif + +static double +sr_atom_area(int i, const sr_data *sr) __attrib_pure__; + +static coord_t * +test_points(int N) +{ + // Golden section spiral on a sphere + // from http://web.archive.org/web/20120421191837/http://www.cgafaq.info/wiki/Evenly_distributed_points_on_sphere + double dlong = M_PI*(3-sqrt(5)), dz = 2.0/N, longitude = 0, z = 1-dz/2, r; + coord_t *coord = freesasa_coord_new(); + double *tp = malloc(3*N*sizeof(double)); + if (tp == NULL || coord == NULL) { + mem_fail(); + goto cleanup; + } + + for (double *p = tp; p-tp < 3*N; p += 3) { + r = sqrt(1-z*z); + p[0] = cos(longitude)*r; + p[1] = sin(longitude)*r; + p[2] = z; + z -= dz; + longitude += dlong; + } + + if (freesasa_coord_append(coord,tp,N) == FREESASA_FAIL) { + fail_msg(""); + goto cleanup; + } + free(tp); + + return coord; + + cleanup: + free(tp); + freesasa_coord_free(coord); + return NULL; +} + +// free contents +void +release_sr(sr_data *sr) +{ + freesasa_coord_free(sr->srp); + freesasa_nb_free(sr->nb); + free(sr->r); + free(sr->r2); +} + + +int +init_sr(sr_data *sr, + double *sasa, + const coord_t *xyz, + const double *r, + double probe_radius, + int n_points) +{ + int n_atoms = freesasa_coord_n(xyz); + coord_t *srp = test_points(n_points); + + if (srp == NULL) return fail_msg("failed to initialize test points"); + + //store parameters and reference arrays + sr->n_atoms = n_atoms; + sr->n_points = n_points; + sr->probe_radius = probe_radius; + sr->xyz = xyz; + sr->srp = srp; + sr->sasa = sasa; + sr->nb = NULL; + + sr->r = malloc(sizeof(double)*n_atoms); + sr->r2 = malloc(sizeof(double)*n_atoms); + + if (sr->r == NULL || sr->r2 == NULL) goto cleanup; + + for (int i = 0; i < n_atoms; ++i) { + double ri = r[i] + probe_radius; + sr->r[i] = ri; + sr->r2[i] = ri * ri; + } + + //calculate distances + sr->nb = freesasa_nb_new(xyz, sr->r); + if (sr->nb == NULL) goto cleanup; + + return FREESASA_SUCCESS; + + cleanup: + release_sr(sr); + return mem_fail(); +} + +int +freesasa_shrake_rupley(double *sasa, + const coord_t *xyz, + const double *r, + const freesasa_parameters *param) +{ + assert(sasa); + assert(xyz); + assert(r); + + if (param == NULL) param = &freesasa_default_parameters; + + int n_atoms = freesasa_coord_n(xyz), + n_threads = param->n_threads, + resolution = param->shrake_rupley_n_points, + return_value = FREESASA_SUCCESS; + double probe_radius = param->probe_radius; + sr_data sr; + + if (resolution <= 0) + return fail_msg("%f test points invalid resolution in S&R, must be > 0\n", resolution); + if (n_atoms == 0) return freesasa_warn("in %s(): empty coordinates", __func__); + if (n_threads > n_atoms) { + n_threads = n_atoms; + freesasa_warn("no sense in having more threads than atoms, only using %d threads", + n_threads); + } + + if (init_sr(&sr, sasa, xyz, r, probe_radius, resolution)) + return FREESASA_FAIL; + + //calculate SASA + if (n_threads > 1) { +#if USE_THREADS + return_value = sr_do_threads(n_threads, &sr); +#else + return_value = freesasa_warn("in %s(): program compiled for single-threaded use, " + "but multiple threads were requested, will " + "proceed in single-threaded mode\n", + __func__); + n_threads = 1; +#endif + } + if (n_threads == 1) { + // don't want the overhead of generating threads if only one is used + for (int i = 0; i < n_atoms; ++i) { + sasa[i] = sr_atom_area(i, &sr); + } + } + release_sr(&sr); + return return_value; +} + +#if USE_THREADS +static int +sr_do_threads(int n_threads, + sr_data *sr) +{ + pthread_t thread[n_threads]; + sr_data srt[n_threads]; + int thread_block_size = sr->n_atoms/n_threads; + int res, return_value = FREESASA_SUCCESS; + int threads_created = 0; + + // divide atoms evenly over threads + for (int t = 0; t < n_threads; ++t) { + srt[t] = *sr; + srt[t].i1 = t*thread_block_size; + if (t == n_threads-1) srt[t].i2 = sr->n_atoms; + else srt[t].i2 = (t+1)*thread_block_size; + res = pthread_create(&thread[t], NULL, sr_thread, (void *) &srt[t]); + if (res) { + return_value = fail_msg(freesasa_thread_error(res)); + break; + } + ++threads_created; + } + for (int t = 0; t < threads_created; ++t) { + int res = pthread_join(thread[t], NULL); + if (res) { + return_value = fail_msg(freesasa_thread_error(res)); + } + } + return return_value; +} + +static void * +sr_thread(void *arg) +{ + sr_data *sr = ((sr_data*) arg); + for (int i = sr->i1; i < sr->i2; ++i) { + // mutex should not be necessary, writes to non-overlapping regions + sr->sasa[i] = sr_atom_area(i, sr); + } + pthread_exit(NULL); +} +#endif + +static double +sr_atom_area(int i, + const sr_data *sr) +{ + const int n_points = sr->n_points; + /* this array keeps track of which testpoints belonging to + a certain atom do not overlap with any other atoms */ + int spcount[n_points]; + const int nni = sr->nb->nn[i]; + const int * restrict nbi = sr->nb->nb[i]; + const double ri = sr->r[i]; + const double * restrict r2 = sr->r2; + const double * restrict v = freesasa_coord_all(sr->xyz); + const double * restrict vi = v+3*i; + const double * restrict tp; + int n_surface = 0, current_nb, a; + double dx, dy, dz; + /* testpoints for this atom */ + coord_t * restrict tp_coord_ri = freesasa_coord_copy(sr->srp); + + freesasa_coord_scale(tp_coord_ri, ri); + freesasa_coord_translate(tp_coord_ri, vi); + tp = freesasa_coord_all(tp_coord_ri); + + // initialize with all surface points hidden + memset(spcount, 0, n_points*sizeof(int)); + + /* Using the trick from NSOL to check points one by one for all + atoms, start comparing with the first neighbor. If there is no + overlap for a given test-point, try with other neighbors + instead. Would probably work even better if test points were + organized in patches and not spirals. */ + current_nb = 0; + for (int j = 0; j < n_points; ++j) { + //a is the index of the atom under consideration + a = nbi[current_nb]; + dx = tp[j*3] - v[a*3]; + dy = tp[j*3+1] - v[a*3+1]; + dz = tp[j*3+2] - v[a*3+2]; + if (dx*dx + dy*dy + dz*dz > r2[a]) { + int k = 0; + for (; k < nni; ++k) { + a = nbi[k]; + dx = tp[j*3] - v[a*3]; + dy = tp[j*3+1] - v[a*3+1]; + dz = tp[j*3+2] - v[a*3+2]; + if (dx*dx + dy*dy + dz*dz <= r2[a]) { + current_nb = k; + break; + } + } + // we have gone through the whole list without overlap + if (k == nni) spcount[j] = 1; + } + } + for (int k = 0; k < n_points; ++k) { + if (spcount[k]) ++n_surface; + } + freesasa_coord_free(tp_coord_ri); + return (4.0*M_PI*ri*ri*n_surface)/n_points; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/sasa_sr.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/sasa_sr.o new file mode 100644 index 0000000000000000000000000000000000000000..fcac2f6b52b2646027a95b01eb16b2dcacc7ad06 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/sasa_sr.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/selection.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/selection.c new file mode 100644 index 0000000000000000000000000000000000000000..89184434293a6fbce5e1525e0ffdda3d805f77ed --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/selection.c @@ -0,0 +1,873 @@ +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include +#include +#include "selection.h" +#include "parser.h" +#include "lexer.h" +#include "freesasa_internal.h" +#include "pdb.h" + +struct freesasa_selection { + char *name; + char *command; + double area; + int n_atoms; +}; + +struct selection { + const char* name; + int *atom; + int size; +}; + + +static const char* +e_str(expression_type e) +{ + switch(e) { + case E_SELECTION: return ""; + case E_SYMBOL: return "symbol"; + case E_NAME: return "name"; + case E_RESN: return "resn"; + case E_RESI: return "resi"; + case E_CHAIN: return "chain"; + case E_ID: return ""; + case E_NUMBER: return ""; + case E_NEGNUM: return ""; + case E_AND: return "and"; + case E_OR: return "or"; + case E_NOT: return "not"; + case E_PLUS: return "< + >"; + case E_RANGE: return "< - >"; + case E_RANGE_OPEN_R: return "< - R >"; + case E_RANGE_OPEN_L: return "< - L >"; + } + return NULL; +} + +extern int freesasa_yyparse(expression **expression, yyscan_t scanner); + +static expression * +expression_new() +{ + struct expression *e = malloc(sizeof(expression)); + + if (e == NULL) mem_fail(); + else { + e->type = E_SELECTION; + e->left = NULL; + e->right = NULL; + e->value = NULL; + } + return e; +} + +static void +expression_free(expression *expression) +{ + if (expression) { + expression_free(expression->left); + expression_free(expression->right); + free(expression->value); + free(expression); + } +} + +expression * +freesasa_selection_atom(expression_type type, + const char* val) +{ + assert(val); + expression *e = expression_new(); + if (e != NULL) { + if (type == E_NEGNUM) { + int n = strlen(val)+2; + char buf[n]; + sprintf(buf, "-%s", val); + e->type = E_NUMBER; + e->value = strdup(buf); + } else { + e->type = type; + e->value = strdup(val); + } + + if (e->value == NULL) { + mem_fail(); + expression_free(e); + return NULL; + } + + for (int i = 0; i < strlen(e->value); ++i) + e->value[i] = toupper(e->value[i]); + } + return e; +} + +expression * +freesasa_selection_create(expression *selection, + const char* id) +{ + assert(id); + expression *e = expression_new(); + if (e == NULL) expression_free(selection); + else { + e->type = E_SELECTION; + e->left = selection; + e->value = strdup(id); + + if (e->value == NULL) { + mem_fail(); + expression_free(e); + e = NULL; + } + } + + return e; +} + +expression * +freesasa_selection_selector(expression_type type, + expression *list) +{ + expression *e = expression_new(); + if (e == NULL) expression_free(list); + else { + e->type = type; + e->left = list; + } + return e; +} + +expression * +freesasa_selection_operation(expression_type type, + expression *left, + expression *right) +{ + expression *e = expression_new(); + if (e == NULL) { + expression_free(left); + expression_free(right); + } else { + e->type = type; + e->left = left; + e->right = right; + } + return e; +} + +//for debugging +static void +print_expr(const expression *e,int level) +{ + fprintf(stderr,"\n"); + for (int i = 0; i < level; ++i) fprintf(stderr," "); + if (e == NULL) fprintf(stderr,"()"); + else { + fprintf(stderr,"(%s ",e_str(e->type)); + if (e->value) fprintf(stderr,": %s ",e->value); + print_expr(e->left,level+1); + print_expr(e->right,level+1); + fprintf(stderr,")"); + } + fflush(stderr); +} + + + +static expression * +get_expression(const char *selector) +{ + freesasa_yyscan_t scanner; + YY_BUFFER_STATE state; + int err; + expression *expression = NULL; + if (freesasa_yylex_init(&scanner)) fail_msg("lexer failed"); + else{ + state = freesasa_yy_scan_string(selector, scanner); + err = freesasa_yyparse(&expression, scanner); + if (err) { + if (err == 1) fail_msg("parser failed"); + if (err == 2) mem_fail(); + expression_free(expression); + expression = NULL; + } + freesasa_yy_delete_buffer(state, scanner); + freesasa_yylex_destroy(scanner); + } + + return expression; +} + +static struct selection * +selection_new(int n) +{ + struct selection *selection = malloc(sizeof(struct selection)); + + if (selection == NULL) mem_fail(); + else { + selection->size = n; + selection->atom = malloc(sizeof(int)*n); + + if (selection->atom == NULL) { + free(selection); + mem_fail(); + selection = NULL; + } else { + for (int i = 0; i < n; ++i) selection->atom[i] = 0; + } + } + + return selection; +} + +static void +selection_free(struct selection *selection) +{ + if (selection) { + free(selection->atom); + free(selection); + } +} + +/** Looks for exact match between the atom-name and expr->value*/ +static int +match_name(const freesasa_structure *structure, + const char *id, + int i) +{ + char atom[PDB_ATOM_NAME_STRL+1]; + sscanf(freesasa_structure_atom_name(structure,i), "%s", atom); + if (strcmp(atom, id) == 0) + return 1; + return 0; +} + +/** Looks for match of strlen(expr->value) first characters of atom-name and expr->value */ +static int +match_symbol(const freesasa_structure *structure, + const char *id, + int i) +{ + char symbol[PDB_ATOM_SYMBOL_STRL+1]; + sscanf(freesasa_structure_atom_symbol(structure,i), "%s", symbol); + if (strcmp(id,symbol) == 0) { + return 1; + } + return 0; +} + +static int +match_resn(const freesasa_structure *structure, + const char *id, + int i) +{ + char resn[PDB_ATOM_RES_NAME_STRL+1]; + sscanf(freesasa_structure_atom_res_name(structure,i), "%s", resn); + if (strcmp(resn, id) == 0) + return 1; + return 0; +} + +static int +match_resi(const freesasa_structure *structure, + const char *id, + int i) +{ + int resi = atoi(freesasa_structure_atom_res_number(structure,i)); + int e_resi = atoi(id); + return resi == e_resi; +} + +static int +match_chain(const freesasa_structure *structure, + const char *id, + int i) +{ + return id[0] == freesasa_structure_atom_chain(structure,i); +} + +static void +select_id(expression_type parent_type, + struct selection *selection, + const freesasa_structure *structure, + const char *id) +{ + assert(id); + int count = 0; + for (int i = 0; i < selection->size; ++i) { + int match = 0; + switch(parent_type) { + case E_NAME: + match = match_name(structure, id, i); + break; + case E_SYMBOL: + match = match_symbol(structure, id, i); + break; + case E_RESN: + match = match_resn(structure, id, i); + break; + case E_RESI: + match = match_resi(structure, id, i); + break; + case E_CHAIN: + match = match_chain(structure, id, i); + break; + default: + assert(0); + break; + } + if (match) selection->atom[i] = 1; + count += match; + } + if (count == 0) freesasa_warn("Found no matches to %s '%s', typo?", + e_str(parent_type),id); +} + +static int +is_valid_id(int parent_type, + const expression *expr) +{ + assert(expr->type == E_NUMBER || expr->type == E_ID); + int type = expr->type; + const char *val = expr->value; + switch(parent_type) { + case E_NAME: + if (strlen(val) > PDB_ATOM_NAME_STRL) + return freesasa_warn("select: %s: atom name '%s' invalid (string too long), " + "will be ignored", e_str(parent_type), val); + break; + case E_SYMBOL: + if (type != E_ID) + return freesasa_warn("select: %s: '%s' invalid (should be 1 or 2 letters, 'C', 'N', 'SE', etc), " + "will be ignored", e_str(parent_type), val); + if (strlen(val) > 2) + return freesasa_warn("select: %s: '%s' invalid (element names have 1 or 2 characters), " + "will be ignored", e_str(parent_type), val); + break; + case E_RESN: + if (strlen(val) > PDB_ATOM_RES_NAME_STRL) + return freesasa_warn("select: %s: '%s' invalid (string too long), " + "will be ignored", e_str(parent_type), val); + break; + case E_RESI: + if (type != E_NUMBER) + return freesasa_warn("select: %s: '%s' invalid (not a number), " + "will be ignored", e_str(parent_type), val); + break; + case E_CHAIN: + if (strlen(val) > 1) + return freesasa_warn("select: %s: '%s' invalid (string too long), " + "will be ignored", e_str(parent_type), val); + break; + default: + assert(0); + break; + } + return FREESASA_SUCCESS; +} + +static int +select_range(expression_type range_type, + expression_type parent_type, + struct selection *selection, + const freesasa_structure *structure, + const expression *left, + const expression *right) +{ + assert(range_type == E_RANGE || range_type == E_RANGE_OPEN_L || range_type == E_RANGE_OPEN_R); + assert(parent_type == E_RESI || parent_type == E_CHAIN); + int lower, upper; + if (parent_type == E_RESI) { // residues have integer numbering + if (( left && left->type != E_NUMBER) || + (right && right->type != E_NUMBER)) { + return freesasa_warn("select: %s: range '%s-%s' invalid, needs to be two numbers, " + "will be ignored",e_str(parent_type), left->value, right->value); + } + } else { // chains can be numbered by both letters (common) and numbers (uncommon) + if (left->type != right->type || + (left->type == E_ID && (strlen(left->value) > 1 || strlen(right->value) > 1))) + return freesasa_warn("select: %s: range '%s-%s' invalid, should be two letters (A-C) or numbers (1-5), " + "will be ignored", e_str(parent_type), left->value, right->value); + } + if (range_type == E_RANGE_OPEN_L) { + lower = atoi(freesasa_structure_atom_res_number(structure, 0)); + upper = atoi(right->value); + } else if (range_type == E_RANGE_OPEN_R) { + lower = atoi(left->value); + upper = atoi(freesasa_structure_atom_res_number(structure, freesasa_structure_n(structure) - 1)); + } else if (left->type == E_NUMBER) { + lower = atoi(left->value); + upper = atoi(right->value); + } else { + lower = (int)left->value[0]; + upper = (int)right->value[0]; + } + for (int i = 0; i < selection->size; ++i) { + int j; + if (parent_type == E_RESI) j = atoi(freesasa_structure_atom_res_number(structure,i)); + else j = (int)freesasa_structure_atom_chain(structure,i); + if (j >= lower && j <= upper) + selection->atom[i] = 1; + } + return FREESASA_SUCCESS; +} + +static int +select_list(expression_type parent_type, + struct selection *selection, + const freesasa_structure *structure, + const expression *expr) +{ + if (expr == NULL) + return fail_msg("NULL expression"); + int resr, resl; + expression *left = expr->left, *right = expr->right; + switch(expr->type) { + case E_PLUS: + if (left == NULL || right == NULL) + return fail_msg("NULL expression"); + resl = select_list(parent_type, selection, structure, left); + resr = select_list(parent_type, selection, structure, right); + if (resl == FREESASA_WARN || resr == FREESASA_WARN) + return FREESASA_WARN; + break; + case E_RANGE: + if (left == NULL || right == NULL) + return fail_msg("NULL expression"); + return select_range(E_RANGE, parent_type, selection, structure, left, right); + case E_RANGE_OPEN_L: + if (left != NULL || right == NULL) + return fail_msg("NULL expression"); + return select_range(E_RANGE_OPEN_L, parent_type, selection, structure, left, right); + case E_RANGE_OPEN_R: + if (left == NULL || right != NULL) + return fail_msg("NULL expression"); + return select_range(E_RANGE_OPEN_R, parent_type, selection, structure, left, right); + case E_ID: + case E_NUMBER: + if (is_valid_id(parent_type, expr) == FREESASA_SUCCESS) + select_id(parent_type, selection, structure, expr->value); + else return freesasa_warn("select: %s: '%s' invalid %s", + e_str(parent_type), expr->value, e_str(expr->type)); + break; + default: + return freesasa_fail("select: parse error (expression: '%s %s')", + e_str(parent_type), e_str(expr->type)); + } + return FREESASA_SUCCESS; +} + +static int +selection_join(struct selection *target, + const struct selection *s1, + const struct selection *s2, + int type) +{ + int n; + if (s1 == NULL || s2 == NULL || target == NULL) + return fail_msg("trying to join NULL selections"); + + assert(s1->size == s2->size); + assert(s1->size == target->size); + + n = target->size; + + switch (type) { + case E_AND: + for (int i = 0; i < n; ++i) + target->atom[i] = s1->atom[i] && s2->atom[i]; + break; + case E_OR: + for (int i = 0; i < n; ++i) + target->atom[i] = s1->atom[i] || s2->atom[i]; + break; + default: + assert(0); + } + + return FREESASA_SUCCESS; +} + +static int +selection_not(struct selection *s) +{ + if (s == NULL) return fail_msg("NULL selection"); + for (int i = 0; i < s->size; ++i) { + s->atom[i] = ! s->atom[i]; + } + return FREESASA_SUCCESS; +} + +/* Called recursively, the selection is built as we cover the expression tree */ +static int +select_atoms(struct selection* selection, + const expression *expr, + const freesasa_structure *structure) +{ + assert(selection); + assert(structure); + int warn = 0, err = 0, n = selection->size, ret; + + // this should only happen if memory allocation failed during parsing + if (expr == NULL) return fail_msg("NULL expression"); + + switch (expr->type) { + case E_SELECTION: + assert(expr->value != NULL); + selection->name = expr->value; + return select_atoms(selection,expr->left,structure); + break; + case E_SYMBOL: + case E_NAME: + case E_RESN: + case E_RESI: + case E_CHAIN: + return select_list(expr->type,selection,structure,expr->left); + break; + case E_AND: + case E_OR: { + struct selection *sl = selection_new(n), *sr = selection_new(n); + if (sl != NULL && sr != NULL) { + if ((ret = select_atoms(sl,expr->left,structure))) { + if (ret == FREESASA_WARN) ++warn; + if (ret == FREESASA_FAIL) ++err; + } + if ((ret = select_atoms(sr,expr->right,structure))) { + if (ret == FREESASA_WARN) ++warn; + if (ret == FREESASA_FAIL) ++err; + } + selection_join(selection,sl,sr,expr->type); + } else { + ++err; + } + selection_free(sl); + selection_free(sr); + if (err) return fail_msg("error joining selections"); + break; + } + case E_NOT: { + ret = select_atoms(selection,expr->right,structure); + if (ret == FREESASA_WARN) ++warn; + if (ret == FREESASA_FAIL) return FREESASA_FAIL; + if (selection_not(selection)) return FREESASA_FAIL; + break; + } + case E_ID: + case E_NUMBER: + case E_PLUS: + case E_RANGE: + // these four are handled by the RESN,SYMBOL,ETC + default: + return fail_msg("parser error"); + } + if (warn) return FREESASA_WARN; + return FREESASA_SUCCESS; +} + +static int +select_area_impl(const char *command, + char *name, + double *area, + const freesasa_structure *structure, + const freesasa_result *result) +{ + assert(name); assert(area); + assert(command); assert(structure); assert(result); + assert(freesasa_structure_n(structure) == result->n_atoms); + struct selection *selection = NULL; + struct expression *expression = NULL; + const int maxlen = FREESASA_MAX_SELECTION_NAME; + double sasa = 0; + int err = 0, warn = 0, n_atoms = 0; + *area = 0; + name[0] = '\0'; + + expression = get_expression(command); + selection = selection_new(result->n_atoms); + + if (expression != NULL && selection != NULL) { + switch (select_atoms(selection, expression, structure)) { + case FREESASA_FAIL: + err = 1; + break; + case FREESASA_WARN: + warn = 1; // proceed with calculation, print warning later + case FREESASA_SUCCESS: { + for (int j = 0; j < selection->size; ++j) { + ++n_atoms; + sasa += selection->atom[j]*result->sasa[j]; + } + + *area = sasa; + int len = strlen(selection->name); + if (len > maxlen) { + strncpy(name,selection->name,maxlen); + name[maxlen] = '\0'; + } + else { + strncpy(name,selection->name,len); + name[len] = '\0'; + } + + break; + } + default: + assert(0); + } + } else { + err = 1; + } + selection_free(selection); + expression_free(expression); + + if (err) + return fail_msg("problems parsing expression '%s'",command); + if (warn) + return freesasa_warn("in %s(): There were warnings",__func__); + return n_atoms; +} + +freesasa_selection * +freesasa_selection_alloc(const char *name, const char *command) +{ + freesasa_selection *selection = malloc(sizeof(freesasa_selection)); + + if (selection == NULL) { + mem_fail(); + return NULL; + } + + selection->name = NULL; + selection->command = NULL; + selection->area = 0; + selection->n_atoms = 0; + + selection->name = strdup(name); + if (selection->name == NULL) { + mem_fail(); + goto cleanup; + } + + selection->command = strdup(command); + if (selection->command == NULL) { + mem_fail(); + goto cleanup; + } + + return selection; + + cleanup: + freesasa_selection_free(selection); + return NULL; +} + +void +freesasa_selection_free(freesasa_selection *selection) +{ + if (selection != NULL) { + free(selection->name); + free(selection->command); + free(selection); + } +} + +freesasa_selection * +freesasa_selection_clone(const freesasa_selection *src) +{ + freesasa_selection *cpy = freesasa_selection_alloc(src->name, src->command); + if (cpy == NULL) { + fail_msg(""); + goto cleanup; + } + cpy->area = src->area; + cpy->n_atoms = src->n_atoms; + + return cpy; + + cleanup: + freesasa_selection_free(cpy); + return NULL; +} + +const char * +freesasa_selection_name(const freesasa_selection* selection) +{ + assert(selection); + return selection->name; +} + +const char * +freesasa_selection_command(const freesasa_selection* selection) +{ + assert(selection); + return selection->command; +} + +double +freesasa_selection_area(const freesasa_selection *selection) +{ + assert(selection); + return selection->area; +} + +freesasa_selection * +freesasa_selection_new(const char *command, + const freesasa_structure *structure, + const freesasa_result *result) +{ + char name[FREESASA_MAX_SELECTION_NAME]; + double area; + freesasa_selection *selection; + int n_atoms; + + n_atoms = select_area_impl(command, name, &area, structure, result); + + if (n_atoms == FREESASA_FAIL) { + fail_msg(""); + return NULL; + } + + selection = freesasa_selection_alloc(name, command); + if (selection == NULL) { + mem_fail(); + return NULL; + } + + selection->area = area; + selection->n_atoms = n_atoms; + + return selection; +} + + +int +freesasa_select_area(const char *command, + char *name, + double *area, + const freesasa_structure *structure, + const freesasa_result *result) +{ + int ret = select_area_impl(command,name, area, structure, result); + if (ret >= 0) return FREESASA_SUCCESS; + return ret; +} + +int freesasa_selection_parse_error(expression *e, + yyscan_t scanner, + const char *msg) +{ + if (freesasa_get_verbosity() == FREESASA_V_DEBUG) print_expr(e,0); + if (freesasa_get_verbosity() == FREESASA_V_NORMAL) fprintf(stderr,"\n"); + return freesasa_fail(msg); +} + +#if USE_CHECK +#include + +START_TEST (test_selection) +{ + static const expression empty_expression = { + .right = NULL, .left = NULL, .value = NULL, .type = E_SELECTION + }; + freesasa_structure *structure = freesasa_structure_new(); + freesasa_structure_add_atom(structure," CA ","ALA"," 1",'A',0,0,0); + freesasa_structure_add_atom(structure," O ","ALA"," 1",'A',10,10,10); + struct selection *s1 = selection_new(freesasa_structure_n(structure)); + struct selection *s2 = selection_new(freesasa_structure_n(structure)); + struct selection *s3 = selection_new(freesasa_structure_n(structure)); + struct selection *s4 = selection_new(freesasa_structure_n(structure)); + expression r,l,e,e_symbol; + r = l = e = e_symbol = empty_expression; + e.type = E_PLUS; + e.right = &r; + e.left = &l; + r.value = "C"; r.type = E_ID; + l.value = "O"; l.type = E_ID; + e_symbol.type = E_SYMBOL; + e_symbol.left = &e; + + // select_symbol + select_list(E_SYMBOL,s1,structure,&r); + ck_assert_int_eq(s1->atom[0],1); + ck_assert_int_eq(s1->atom[1],0); + select_list(E_SYMBOL,s2,structure,&l); + ck_assert_int_eq(s2->atom[0],0); + ck_assert_int_eq(s2->atom[1],1); + select_list(E_SYMBOL,s3,structure,&e); + ck_assert_int_eq(s3->atom[0],1); + ck_assert_int_eq(s3->atom[1],1); + select_atoms(s4,&e_symbol,structure); + ck_assert_int_eq(s4->atom[0],1); + ck_assert_int_eq(s4->atom[1],1); + + // selection_join + selection_join(s3,s1,s2,E_AND); + ck_assert_int_eq(s3->atom[0],0); + ck_assert_int_eq(s3->atom[1],0); + selection_join(s3,s1,s2,E_OR); + ck_assert_int_eq(s3->atom[0],1); + ck_assert_int_eq(s3->atom[1],1); + freesasa_set_verbosity(FREESASA_V_SILENT); + ck_assert_int_eq(selection_join(NULL,s1,s2,E_OR),FREESASA_FAIL); + ck_assert_int_eq(selection_join(s3,NULL,s1,E_OR),FREESASA_FAIL); + ck_assert_int_eq(selection_join(NULL,NULL,NULL,E_OR),FREESASA_FAIL); + + //selection_not + ck_assert_int_eq(selection_not(s3),FREESASA_SUCCESS); + ck_assert_int_eq(s3->atom[0],0); + ck_assert_int_eq(s3->atom[1],0); + ck_assert_int_eq(selection_not(NULL),FREESASA_FAIL); + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +START_TEST (test_expression) +{ + expression *e = get_expression("c1, symbol O+C"); + ck_assert_ptr_ne(e,NULL); + ck_assert_int_eq(e->type, E_SELECTION); + ck_assert_ptr_ne(e->left, NULL); + ck_assert_ptr_eq(e->right, NULL); + ck_assert_str_eq(e->value, "c1"); + ck_assert_int_eq(e->left->type,E_SYMBOL); + ck_assert_ptr_ne(e->left->left,NULL); + ck_assert_ptr_eq(e->left->right,NULL); + ck_assert_int_eq(e->left->left->type,E_PLUS); + ck_assert_int_eq(e->left->left->left->type,E_ID); + ck_assert_int_eq(e->left->left->right->type,E_ID); + ck_assert_str_eq(e->left->left->right->value,"C"); + ck_assert_str_eq(e->left->left->left->value,"O"); + for (int i = E_SELECTION; i <= E_RANGE_OPEN_R; ++i) { + ck_assert_ptr_ne(e_str(i), NULL); + } + ck_assert_ptr_eq(e_str(E_RANGE_OPEN_R+1), NULL); +} +END_TEST + +struct selection selection_dummy = {.size = 1, .name = NULL, .atom = NULL}; + +void *freesasa_selection_dummy_ptr = &selection_dummy; + +int +freesasa_wrap_select_atoms(struct selection* selection, + const expression *expr, + const freesasa_structure *structure) +{ + return select_atoms(selection, expr, structure); +} + +TCase * +test_selection_static() +{ + TCase *tc = tcase_create("selection.c static"); + tcase_add_test(tc, test_selection); + tcase_add_test(tc, test_expression); + + return tc; +} + +#endif //USE_CHECK diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/selection.h b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/selection.h new file mode 100644 index 0000000000000000000000000000000000000000..82effee76ce5448c23c13f0bfdfd629f819282b0 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/selection.h @@ -0,0 +1,40 @@ +#ifndef SELECTION_H +#define SELECTION_H + +typedef enum + {E_SELECTION, + E_SYMBOL, E_NAME, E_RESN, E_RESI, E_CHAIN, + E_ID, E_NUMBER, E_NEGNUM, + E_AND, E_OR, E_NOT, E_PLUS, + E_RANGE, E_RANGE_OPEN_L, E_RANGE_OPEN_R} +expression_type; + +typedef struct expression { + struct expression *left; + struct expression *right; + expression_type type; + char *value; +} expression; + +/** Create an atomic value E_ID or E_NUMBER */ +expression * +freesasa_selection_atom(expression_type type, + const char* val); + +/** Create a top level selection (E_SELECTION) */ +expression * +freesasa_selection_create(expression *selection, + const char* id); + +/** Create a property selector (E_SYMBOL, E_NAME, E_RESN, E_RESI or E_CHAIN) */ +expression * +freesasa_selection_selector(expression_type type, + expression *list); + +/** Create an operation (E_AND, E_OR, E_NOT, E_PLUS or E_RANGE) */ +expression * +freesasa_selection_operation(expression_type type, + expression *left, + expression *right); + +#endif /* SELECTION_H */ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/selection.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/selection.o new file mode 100644 index 0000000000000000000000000000000000000000..fb7fce5a462b2db89893a7a9f943a34336cd1673 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/selection.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/structure.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/structure.c new file mode 100644 index 0000000000000000000000000000000000000000..dfa0abff33530e4937ed9f480fab015c1cb5b4f4 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/structure.c @@ -0,0 +1,1120 @@ +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include +#include +#include "freesasa_internal.h" +#include "pdb.h" +#include "classifier.h" +#include "coord.h" + +/** + This file contains the functions that turn lines in PDB files to + atom records. It's all pretty messy because one needs to keep track + of when a new chain/new residue is encountered, and skip atoms that + are duplicates (only first of alt coordinates are used). It is both + possible to add atoms one by one, or by reading a whole file at + once, and the user can supply some options about what to do when + encountering atoms that are not recognized, whether to include + hydrogrens, hetatm, etc. The current implementation results in a + rather convoluted logic, that is difficult to maintain, debug and + extend. + + TODO: Refactor. +*/ +#define ATOMS_CHUNK 512 +#define RESIDUES_CHUNK 64 +#define CHAINS_CHUNK 64 + +struct atom { + char *res_name; + char *res_number; + char *atom_name; + char *symbol; + char *line; + int res_index; + char chain_label; + freesasa_atom_class the_class; +}; + +static const struct atom empty_atom = { + .res_name = NULL, + .res_number = NULL, + .atom_name = NULL, + .symbol = NULL, + .line = NULL, + .res_index = -1, + .chain_label = '\0', + .the_class = FREESASA_ATOM_UNKNOWN +}; + +struct atoms { + int n; + int n_alloc; + struct atom **atom; + double *radius; +}; + +struct residues { + int n; + int n_alloc; + int *first_atom; + freesasa_nodearea **reference_area; +}; + +struct chains { + int n; + int n_alloc; + char *labels; // all chain labels found (as string) + int *first_atom; // first atom of each chain +}; + +struct freesasa_structure { + struct atoms atoms; + struct residues residues; + struct chains chains; + char *classifier_name; + coord_t *xyz; + int model; // model number +}; + +static int +guess_symbol(char *symbol, + const char *name); + +static void +atom_free(struct atom *a) +{ + if (a != NULL) { + free(a->res_name); + free(a->res_number); + free(a->atom_name); + free(a->symbol); + free(a->line); + free(a); + } +} + +struct atoms +atoms_init() +{ + return (struct atoms) {.n = 0, .n_alloc = 0, .atom = NULL, .radius = NULL}; +} + +// Allocates memory in chunks, ticks up atoms->n if allocation successful +static int +atoms_alloc(struct atoms *atoms) +{ + assert(atoms); + assert(atoms->n <= atoms->n_alloc); + + if (atoms->n == atoms->n_alloc) { + int new_size = atoms->n_alloc + ATOMS_CHUNK; + void *aa = atoms->atom, *ar = atoms->radius; + + atoms->atom = realloc(atoms->atom, sizeof(struct atom*) * new_size); + if (atoms->atom == NULL) { + atoms->atom = aa; + return mem_fail(); + } + + for (int i = atoms->n_alloc; i < new_size; ++i) { + atoms->atom[i] = NULL; + } + + atoms->radius = realloc(atoms->radius, sizeof(double) * new_size); + if (atoms->radius == NULL) { + atoms->radius = ar; + return mem_fail(); + } + + atoms->n_alloc = new_size; + } + ++atoms->n; + return FREESASA_SUCCESS; +} + +static void +atoms_dealloc(struct atoms *atoms) +{ + if (atoms) { + struct atom **atom = atoms->atom; + if (atom) { + for (int i = 0; i < atoms->n; ++i) + if (atom[i]) atom_free(atom[i]); + free(atom); + } + free(atoms->radius); + *atoms = atoms_init(); + } +} + +static struct atom * +atom_new(const char *residue_name, + const char *residue_number, + const char *atom_name, + const char *symbol, + char chain_label) +{ + struct atom *a = malloc(sizeof(struct atom)); + if (a == NULL) goto memerr; + + *a = empty_atom; + + a->line = NULL; + a->chain_label = chain_label; + a->res_index = -1; + + a->res_name = strdup(residue_name); + a->res_number = strdup(residue_number); + a->atom_name = strdup(atom_name); + a->symbol = strdup(symbol); + a->the_class = FREESASA_ATOM_UNKNOWN; + + if (!a->res_name || !a->res_number || !a->atom_name || + !a->symbol) { + goto memerr; + } + + return a; + + memerr: + mem_fail(); + atom_free(a); + return NULL; +} + +static struct atom * +atom_new_from_line(const char *line, + char *alt_label) +{ + assert(line); + const int buflen = strlen(line); + int flag; + struct atom *a; + char aname[buflen], rname[buflen], rnumber[buflen], symbol[buflen]; + + if (alt_label) *alt_label = freesasa_pdb_get_alt_coord_label(line); + + freesasa_pdb_get_atom_name(aname, line); + freesasa_pdb_get_res_name(rname, line); + freesasa_pdb_get_res_number(rnumber, line); + + flag = freesasa_pdb_get_symbol(symbol, line); + if (flag == FREESASA_FAIL || (symbol[0] == ' ' && symbol[1] == ' ')) { + guess_symbol(symbol, aname); + } + + a = atom_new(rname, rnumber, aname, symbol, freesasa_pdb_get_chain_label(line)); + + if (a != NULL) { + a->line = strdup(line); + if (a->line == NULL) { + mem_fail(); + atom_free(a); + a = NULL; + } + } + + return a; +} + +static struct residues +residues_init() +{ + return (struct residues) + {.n = 0, .n_alloc = 0, .first_atom = NULL, .reference_area = NULL}; +} + +static int +residues_alloc(struct residues *residues) +{ + assert(residues); + assert(residues->n <= residues->n_alloc); + + if (residues->n == residues->n_alloc) { + int new_size = residues->n_alloc + RESIDUES_CHUNK; + void *fa = residues->first_atom, *ra = residues->reference_area; + + residues->first_atom = realloc(residues->first_atom, + sizeof(int) * new_size); + if (residues->first_atom == NULL) { + residues->first_atom = fa; + return mem_fail(); + } + + residues->reference_area = realloc(residues->reference_area, + sizeof(freesasa_nodearea*) * new_size); + if (residues->reference_area == NULL) { + residues->reference_area = ra; + return mem_fail(); + } + + residues->n_alloc = new_size; + } + ++residues->n; + return FREESASA_SUCCESS; +} + +static void +residues_dealloc(struct residues *residues) +{ + if (residues) { + free(residues->first_atom); + if (residues->reference_area) { + for (int i = 0; i < residues->n; ++i) { + free(residues->reference_area[i]); + } + } + free(residues->reference_area); + *residues = residues_init(); + } +} + +static struct chains +chains_init() +{ + return (struct chains) {.n = 0, .n_alloc = 0, .first_atom = NULL, .labels = NULL}; +} + +static int +chains_alloc(struct chains *chains) +{ + assert(chains); + assert(chains->n <= chains->n_alloc); + + if (chains->n == chains->n_alloc) { + int new_size = chains->n_alloc + CHAINS_CHUNK; + void *fa = chains->first_atom, *lbl = chains->labels; + + chains->first_atom = realloc(chains->first_atom, + sizeof(int) * new_size); + if (chains->first_atom == NULL) { + chains->first_atom = fa; + return mem_fail(); + } + + chains->labels = realloc(chains->labels, new_size + 1); + if (chains->labels == NULL) { + chains->labels = lbl; + return mem_fail(); + } + + chains->n_alloc = new_size; + } + ++chains->n; + return FREESASA_SUCCESS; +} + +static void +chains_dealloc(struct chains *chains) +{ + if (chains) { + free(chains->first_atom); + free(chains->labels); + *chains = chains_init(); + } +} + + +freesasa_structure* +freesasa_structure_new(void) +{ + freesasa_structure *s = malloc(sizeof(freesasa_structure)); + + if (s == NULL) goto memerr; + + s->atoms = atoms_init(); + s->residues = residues_init(); + s->chains = chains_init(); + s->xyz = freesasa_coord_new(); + s->model = 1; + s->classifier_name = NULL; + + if (s->xyz == NULL) goto memerr; + + return s; + memerr: + freesasa_structure_free(s); + mem_fail(); + return NULL; +} + +void +freesasa_structure_free(freesasa_structure *s) +{ + if (s != NULL) { + atoms_dealloc(&s->atoms); + residues_dealloc(&s->residues); + chains_dealloc(&s->chains); + if (s->xyz != NULL) freesasa_coord_free(s->xyz); + free(s->classifier_name); + free(s); + } +} + +/** + This function is called when either the symbol field is missing + from an ATOM record, or when an atom is added directly using + freesasa_structure_add_atom() or + freesasa_structure_add_atom_wopt(). The symbol is in turn only + used if the atom cannot be recognized by the classifier. +*/ +static int +guess_symbol(char *symbol, + const char *name) +{ + // if the first position is empty, or a number, assume that it is + // a one letter element e.g. " C ", or "1H " + if (name[0] == ' ' || (name[0] >= '1' && name[0] <= '9')) { + symbol[0] = ' '; + symbol[1] = name[1]; + symbol[2] = '\0'; + } else { + // if the string has padding to the right, it's a + // two-letter element, e.g. "FE " + if (name[3] == ' ') { + strncpy(symbol,name,2); + symbol[2] = '\0'; + } else { + // If it's a four-letter string, it's hard to say, + // assume only the first letter signifies the element + symbol[0] = ' '; + symbol[1] = name[0]; + symbol[2] = '\0'; + return freesasa_warn("guessing that atom '%s' is symbol '%s'", + name,symbol); + } + } + return FREESASA_SUCCESS; +} +static int +structure_add_chain(freesasa_structure *s, + char chain_label, + int i_latest_atom) +{ + int n; + if (s->chains.n == 0 || strchr(s->chains.labels, chain_label) == NULL) { + + if (chains_alloc(&s->chains) == FREESASA_FAIL) + return fail_msg(""); + + n = s->chains.n; + s->chains.labels[n-1] = chain_label; + s->chains.labels[n] = '\0'; + + assert (strlen(s->chains.labels) == s->chains.n); + + s->chains.first_atom[n-1] = i_latest_atom; + } + return FREESASA_SUCCESS; +} + +static int +structure_add_residue(freesasa_structure *s, + const freesasa_classifier *classifier, + const struct atom *a, + int i_latest_atom) +{ + int n = s->residues.n+1; + const freesasa_nodearea *reference = NULL; + + /* register a new residue if it's the first atom, or if the + residue number or chain label of the current atom is different + from the previous one */ + if (!( s->residues.n == 0 || + (i_latest_atom > 0 && + (strcmp(a->res_number, s->atoms.atom[i_latest_atom-1]->res_number) || + a->chain_label != s->atoms.atom[i_latest_atom-1]->chain_label) ))) { + return FREESASA_SUCCESS; + } + + if (residues_alloc(&s->residues) == FREESASA_FAIL) { + return fail_msg(""); + } + s->residues.first_atom[n-1] = i_latest_atom; + + s->residues.reference_area[n-1] = NULL; + reference = freesasa_classifier_residue_reference(classifier, a->res_name); + if (reference != NULL) { + s->residues.reference_area[n-1] = malloc(sizeof(freesasa_nodearea)); + if (s->residues.reference_area[n-1] == NULL) + return mem_fail(); + *s->residues.reference_area[n-1] = *reference; + } + + return FREESASA_SUCCESS; +} + +/** + Get the radius of an atom, and fail, warn and/or guess depending + on the options. + */ +static int +structure_check_atom_radius(double *radius, + struct atom *a, + const freesasa_classifier* classifier, + int options) +{ + *radius = freesasa_classifier_radius(classifier, a->res_name, a->atom_name); + if (*radius < 0) { + if (options & FREESASA_HALT_AT_UNKNOWN) { + return fail_msg("atom '%s %s' unknown", + a->res_name, a->atom_name); + } else if (options & FREESASA_SKIP_UNKNOWN) { + return freesasa_warn("skipping unknown atom '%s %s'", + a->res_name, a->atom_name, a->symbol, *radius); + } else { + *radius = freesasa_guess_radius(a->symbol); + if (*radius < 0) { + *radius = +0.; + freesasa_warn("atom '%s %s' unknown and " + "can't guess radius of symbol '%s', " + "assigning radius 0 A", + a->res_name, a->atom_name, a->symbol); + } else { + freesasa_warn("atom '%s %s' unknown, guessing element is '%s', " + "and radius %.3f A", + a->res_name, a->atom_name, a->symbol, *radius); + } + // do not return FREESASA_WARN here, because we will keep the atom + } + } + return FREESASA_SUCCESS; +} + +static int +structure_register_classifier(freesasa_structure *structure, + const freesasa_classifier *classifier) { + if (structure->classifier_name == NULL) { + structure->classifier_name = strdup(freesasa_classifier_name(classifier)); + if (structure->classifier_name == NULL) { + return mem_fail(); + } + } else if (strcmp(structure->classifier_name, freesasa_classifier_name(classifier)) != 0) { + structure->classifier_name = strdup(FREESASA_CONFLICTING_CLASSIFIERS); + if (structure->classifier_name == NULL) { + return mem_fail(); + } + return FREESASA_WARN; + } + + return FREESASA_SUCCESS; +} + +/** + Adds an atom to the structure using the rules specified by + 'options'. If it includes FREESASA_RADIUS_FROM_* a dummy radius is + assigned and the caller is expected to replace it with a correct + radius later. + + The atom a should be a pointer to a heap address, this will not be cloned. + */ +static int +structure_add_atom(freesasa_structure *structure, + struct atom *atom, + double *xyz, + const freesasa_classifier* classifier, + int options) +{ + assert(structure); assert(atom); assert(xyz); + int na, ret; + double r; + + // let the stricter option override if both are specified + if (options & FREESASA_SKIP_UNKNOWN && options & FREESASA_HALT_AT_UNKNOWN) + options &= ~FREESASA_SKIP_UNKNOWN; + + if (classifier == NULL) { + classifier = &freesasa_default_classifier; + } + structure_register_classifier(structure, classifier); + + // calculate radius and check if we should keep the atom (based on options) + if (options & FREESASA_RADIUS_FROM_OCCUPANCY) { + r = 1; // fix it later + } else { + ret = structure_check_atom_radius(&r, atom, classifier, options); + if (ret == FREESASA_FAIL) return fail_msg("halting at unknown atom"); + if (ret == FREESASA_WARN) return FREESASA_WARN; + } + assert(r >= 0); + + // If it's a keeper, allocate memory + if (atoms_alloc(&structure->atoms) == FREESASA_FAIL) + return fail_msg(""); + na = structure->atoms.n; + + // Store coordinates + if (freesasa_coord_append(structure->xyz, xyz, 1) == FREESASA_FAIL) + return mem_fail(); + + // Check if this is a new chain and if so add it + if (structure_add_chain(structure, atom->chain_label, na-1) == FREESASA_FAIL) + return mem_fail(); + + // Check if this is a new residue, and if so add it + if (structure_add_residue(structure, classifier, atom, na-1) == FREESASA_FAIL) + return mem_fail(); + + atom->the_class = freesasa_classifier_class(classifier, atom->res_name, atom->atom_name); + atom->res_index = structure->residues.n - 1; + structure->atoms.radius[na-1] = r; + structure->atoms.atom[na-1] = atom; + + return FREESASA_SUCCESS; +} + +/** + Handles the reading of PDB-files, returns NULL if problems reading + or input or malloc failure. Error-messages should explain what + went wrong. + */ +static freesasa_structure* +from_pdb_impl(FILE *pdb_file, + struct file_range it, + const freesasa_classifier *classifier, + int options) +{ + assert(pdb_file); + size_t len = PDB_LINE_STRL; + char *line = NULL; + char alt, the_alt = ' '; + double v[3], r; + int ret; + struct atom *a = NULL; + freesasa_structure *s = freesasa_structure_new(); + + if (s == NULL) return NULL; + + fseek(pdb_file,it.begin,SEEK_SET); + + while (getline(&line, &len, pdb_file) != -1 && ftell(pdb_file) <= it.end) { + + if (strncmp("ATOM",line,4)==0 || ( (options & FREESASA_INCLUDE_HETATM) && + (strncmp("HETATM", line, 6) == 0) )) { + if (freesasa_pdb_ishydrogen(line) && + !(options & FREESASA_INCLUDE_HYDROGEN)) + continue; + + a = atom_new_from_line(line, &alt); + if (a == NULL) + goto cleanup; + + if ((alt != ' ' && the_alt == ' ') || (alt == ' ')) + the_alt = alt; + else if (alt != ' ' && alt != the_alt) { + atom_free(a); + a = NULL; + continue; + } + + ret = freesasa_pdb_get_coord(v, line); + if (ret == FREESASA_FAIL) + goto cleanup; + + ret = structure_add_atom(s, a, v, classifier, options); + if (ret == FREESASA_FAIL) { + goto cleanup; + } else if (ret == FREESASA_WARN) { + atom_free(a); + a = NULL; + continue; + } + + if (options & FREESASA_RADIUS_FROM_OCCUPANCY) { + ret = freesasa_pdb_get_occupancy(&r, line); + if (ret == FREESASA_FAIL) + goto cleanup; + s->atoms.radius[s->atoms.n-1] = r; + } + } + + if (! (options & FREESASA_JOIN_MODELS)) { + if (strncmp("MODEL",line,5)==0) sscanf(line+10, "%d", &s->model); + if (strncmp("ENDMDL",line,6)==0) break; + } + } + + if (s->atoms.n == 0) { + fail_msg("input had no valid ATOM or HETATM lines"); + goto cleanup; + } + + free(line); + return s; + + cleanup: + fail_msg(""); + free(line); + atom_free(a); + freesasa_structure_free(s); + return NULL; +} + + +int +freesasa_structure_add_atom_wopt(freesasa_structure *structure, + const char *atom_name, + const char *residue_name, + const char *residue_number, + char chain_label, + double x, double y, double z, + const freesasa_classifier *classifier, + int options) +{ + assert(structure); + assert(atom_name); assert(residue_name); assert(residue_number); + + struct atom *a; + char symbol[PDB_ATOM_SYMBOL_STRL+1]; + double v[3] = {x,y,z}; + int ret, warn = 0; + + // this option can not be used here, and needs to be unset + options &= ~FREESASA_RADIUS_FROM_OCCUPANCY; + + if (guess_symbol(symbol, atom_name) == FREESASA_WARN && + options & FREESASA_SKIP_UNKNOWN) + ++warn; + + a = atom_new(residue_name, residue_number, atom_name, symbol, chain_label); + if (a == NULL) return mem_fail(); + + ret = structure_add_atom(structure, a, v, classifier, options); + + if (ret == FREESASA_FAIL || + (ret == FREESASA_WARN && options & FREESASA_SKIP_UNKNOWN)) + atom_free(a); + + if (!ret && warn) return FREESASA_WARN; + + return ret; +} + +int +freesasa_structure_add_atom(freesasa_structure *structure, + const char *atom_name, + const char *residue_name, + const char *residue_number, + char chain_label, + double x, double y, double z) +{ + return freesasa_structure_add_atom_wopt(structure, atom_name, residue_name, residue_number, + chain_label, x, y, z, NULL, 0); +} + +freesasa_structure * +freesasa_structure_from_pdb(FILE *pdb_file, + const freesasa_classifier* classifier, + int options) +{ + assert(pdb_file); + return from_pdb_impl(pdb_file, freesasa_whole_file(pdb_file), + classifier, options); +} + +freesasa_structure ** +freesasa_structure_array(FILE *pdb, + int *n, + const freesasa_classifier *classifier, + int options) +{ + assert(pdb); + assert(n); + + struct file_range *models = NULL, *chains = NULL; + struct file_range whole_file; + int n_models = 0, n_chains = 0, j0, n_new_chains; + freesasa_structure **ss = NULL, **ssb; + + if( ! (options & FREESASA_SEPARATE_MODELS || + options & FREESASA_SEPARATE_CHAINS) ) { + fail_msg("options need to specify at least one of FREESASA_SEPARATE_CHAINS " + "and FREESASA_SEPARATE_MODELS"); + return NULL; + } + + whole_file = freesasa_whole_file(pdb); + n_models = freesasa_pdb_get_models(pdb,&models); + + if (n_models == FREESASA_FAIL) { + fail_msg("problems reading PDB-file"); + return NULL; + } + if (n_models == 0) { + models = &whole_file; + n_models = 1; + } + + //only keep first model if option not provided + if (! (options & FREESASA_SEPARATE_MODELS) ) n_models = 1; + + //for each model read chains if requested + if (options & FREESASA_SEPARATE_CHAINS) { + for (int i = 0; i < n_models; ++i) { + chains = NULL; + n_new_chains = freesasa_pdb_get_chains(pdb, models[i], &chains, options); + + if (n_new_chains == FREESASA_FAIL) goto cleanup; + if (n_new_chains == 0) { + freesasa_warn("in %s(): no chains found (in model %d)", __func__, i+1); + continue; + } + + ssb = ss; + ss = realloc(ss,sizeof(freesasa_structure*)*(n_chains + n_new_chains)); + + if (!ss) { + ss = ssb; + mem_fail(); + goto cleanup; + } + + j0 = n_chains; + n_chains += n_new_chains; + + for (int j = 0; j < n_new_chains; ++j) ss[j0+j] = NULL; + + for (int j = 0; j < n_new_chains; ++j) { + ss[j0+j] = from_pdb_impl(pdb, chains[j], classifier, options); + if (ss[j0+j] == NULL) goto cleanup; + ss[j0+j]->model = i + 1; + } + + free(chains); + } + *n = n_chains; + } else { + ss = malloc(sizeof(freesasa_structure*)*n_models); + if (!ss) { + mem_fail(); + goto cleanup; + } + + for (int i = 0; i < n_models; ++i) ss[i] = NULL; + *n = n_models; + + for (int i = 0; i < n_models; ++i) { + ss[i] = from_pdb_impl(pdb, models[i], classifier, options); + if (ss[i] == NULL) goto cleanup; + ss[i]->model = i + 1; + } + } + + if (*n == 0) goto cleanup; + + if (models != &whole_file) free(models); + + return ss; + + cleanup: + if (ss) for (int i = 0; i < *n; ++i) freesasa_structure_free(ss[i]); + if (models != &whole_file) free(models); + free(chains); + *n = 0; + free(ss); + return NULL; +} + +freesasa_structure* +freesasa_structure_get_chains(const freesasa_structure *structure, + const char* chains) +{ + assert(structure); + if (strlen(chains) == 0) return NULL; + + freesasa_structure *new_s = freesasa_structure_new(); + + if (!new_s) { + mem_fail(); + return NULL; + } + + new_s->model = structure->model; + + for (int i = 0; i < structure->atoms.n; ++i) { + struct atom *ai = structure->atoms.atom[i]; + char c = ai->chain_label; + if (strchr(chains,c) != NULL) { + const double *v = freesasa_coord_i(structure->xyz,i); + int res = freesasa_structure_add_atom(new_s, ai->atom_name, + ai->res_name, ai->res_number, + c, v[0], v[1], v[2]); + if (res == FREESASA_FAIL) { + fail_msg(""); + goto cleanup; + } + } + } + + // the following two tests could have been done by comparing the + // chain-strings before the loop, but this logic is simpler. + if (new_s->atoms.n == 0) { + goto cleanup; + } + if (strlen(new_s->chains.labels) != strlen(chains)) { + fail_msg("structure has chains '%s', but '%s' requested", + structure->chains.labels, chains); + goto cleanup; + } + + return new_s; + + cleanup: + freesasa_structure_free(new_s); + return NULL; +} + +const char * +freesasa_structure_chain_labels(const freesasa_structure *structure) +{ + assert(structure); + return structure->chains.labels; +} + +const coord_t * +freesasa_structure_xyz(const freesasa_structure *structure) +{ + assert(structure); + return structure->xyz; +} + +int +freesasa_structure_n(const freesasa_structure *structure) +{ + assert(structure); + return structure->atoms.n; +} + +int +freesasa_structure_n_residues(const freesasa_structure *structure) +{ + assert(structure); + return structure->residues.n; +} + +const char * +freesasa_structure_atom_name(const freesasa_structure *structure, + int i) +{ + assert(structure); + assert(i < structure->atoms.n && i >= 0); + return structure->atoms.atom[i]->atom_name; +} + +const char* +freesasa_structure_atom_res_name(const freesasa_structure *structure, + int i) +{ + assert(structure); + assert(i < structure->atoms.n && i >= 0); + return structure->atoms.atom[i]->res_name; +} + +const char* +freesasa_structure_atom_res_number(const freesasa_structure *structure, + int i) +{ + assert(structure); + assert(i < structure->atoms.n && i >= 0); + return structure->atoms.atom[i]->res_number; +} + +char +freesasa_structure_atom_chain(const freesasa_structure *structure, + int i) +{ + assert(structure); + assert(i < structure->atoms.n && i >= 0); + return structure->atoms.atom[i]->chain_label; +} +const char* +freesasa_structure_atom_symbol(const freesasa_structure *structure, + int i) +{ + assert(structure); + assert(i < structure->atoms.n && i >= 0); + return structure->atoms.atom[i]->symbol; +} + +double +freesasa_structure_atom_radius(const freesasa_structure *structure, + int i) +{ + assert(structure); + assert(i < structure->atoms.n && i >= 0); + return structure->atoms.radius[i]; +} + +void +freesasa_structure_atom_set_radius(freesasa_structure *structure, + int i, + double radius) +{ + assert(structure); + assert(i < structure->atoms.n && i >= 0); + structure->atoms.radius[i] = radius; +} + +freesasa_atom_class +freesasa_structure_atom_class(const freesasa_structure *structure, + int i) +{ + assert(structure); + assert(i < structure->atoms.n && i >= 0); + return structure->atoms.atom[i]->the_class; +} + +const char * +freesasa_structure_atom_pdb_line(const freesasa_structure *structure, + int i) +{ + assert(structure); + assert(i < structure->atoms.n && i >= 0); + return structure->atoms.atom[i]->line; +} +const freesasa_nodearea * +freesasa_structure_residue_reference(const freesasa_structure *structure, + int r_i) +{ + assert(structure); + assert(r_i >= 0 && r_i < structure->residues.n); + + return structure->residues.reference_area[r_i]; + +} +int +freesasa_structure_residue_atoms(const freesasa_structure *structure, + int r_i, + int *first, + int *last) +{ + assert(structure); assert(first); assert(last); + const int naa = structure->residues.n; + assert(r_i >= 0 && r_i < naa); + + *first = structure->residues.first_atom[r_i]; + if (r_i == naa-1) *last = structure->atoms.n-1; + else *last = structure->residues.first_atom[r_i+1]-1; + assert(*last >= *first); + + return FREESASA_SUCCESS; +} + +const char* +freesasa_structure_residue_name(const freesasa_structure *structure, + int r_i) +{ + assert(structure); + assert(r_i < structure->residues.n && r_i >= 0); + return structure->atoms.atom[structure->residues.first_atom[r_i]]->res_name; +} + +const char* +freesasa_structure_residue_number(const freesasa_structure *structure, + int r_i) +{ + assert(structure); + assert(r_i < structure->residues.n && r_i >= 0); + return structure->atoms.atom[structure->residues.first_atom[r_i]]->res_number; +} + +char +freesasa_structure_residue_chain(const freesasa_structure *structure, + int r_i) +{ + assert(structure); + assert(r_i < structure->residues.n && r_i >= 0); + + return structure->atoms.atom[structure->residues.first_atom[r_i]]->chain_label; +} + +int +freesasa_structure_n_chains(const freesasa_structure *structure) +{ + return structure->chains.n; +} + +int +freesasa_structure_chain_index(const freesasa_structure *structure, + char chain) +{ + assert(structure); + for (int i = 0; i < structure->chains.n; ++i) { + if (structure->chains.labels[i] == chain) return i; + } + return fail_msg("chain %c not found", chain); +} + +int +freesasa_structure_chain_atoms(const freesasa_structure *structure, + char chain, + int *first, + int *last) +{ + assert(structure); + int c_i = freesasa_structure_chain_index(structure, chain), + n = freesasa_structure_n_chains(structure); + if (c_i < 0) return fail_msg(""); + + *first = structure->chains.first_atom[c_i]; + if (c_i == n - 1) *last = freesasa_structure_n(structure) - 1; + else *last = structure->chains.first_atom[c_i+1] - 1; + assert(*last >= *first); + + return FREESASA_SUCCESS; +} + +int +freesasa_structure_chain_residues(const freesasa_structure *structure, + char chain, + int *first, + int *last) +{ + assert(structure); + int first_atom, last_atom; + if (freesasa_structure_chain_atoms(structure, chain, &first_atom, &last_atom)) + return fail_msg(""); + *first = structure->atoms.atom[first_atom]->res_index; + *last = structure->atoms.atom[last_atom]->res_index; + return FREESASA_SUCCESS; +} + +const char * +freesasa_structure_classifier_name(const freesasa_structure *structure) +{ + assert(structure); + return structure->classifier_name; +} + +int +freesasa_structure_model(const freesasa_structure *structure) +{ + return structure->model; +} + +const double * +freesasa_structure_coord_array(const freesasa_structure *structure) +{ + return freesasa_coord_all(structure->xyz); +} + +const double * +freesasa_structure_radius(const freesasa_structure *structure) +{ + assert(structure); + return structure->atoms.radius; +} + +void +freesasa_structure_set_radius(freesasa_structure *structure, + const double* radii) +{ + assert(structure); + assert(radii); + memcpy(structure->atoms.radius, radii, structure->atoms.n*sizeof(double)); +} + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/util.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/util.c new file mode 100644 index 0000000000000000000000000000000000000000..101e23705bb230558b81348f513509cf414e2b58 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/util.c @@ -0,0 +1,125 @@ +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include +#include +#include + +#include "freesasa_internal.h" + +#ifdef PACKAGE_NAME +const char *freesasa_name = PACKAGE_NAME; +#else +const char *freesasa_name = "freesasa"; +#endif + +static FILE *errlog = NULL; + +struct file_range +freesasa_whole_file(FILE* file) +{ + assert(file); + struct file_range range; + rewind(file); + range.begin = ftell(file); + fseek(file,0,SEEK_END); + range.end = ftell(file); + rewind(file); + assert(range.begin <= range.end); + return range; +} + +static void +freesasa_err_impl(int err, + const char *format, + va_list arg) +{ + FILE *fp = stderr; + if (errlog != NULL) fp = errlog; + + fprintf(fp, "%s: ", freesasa_name); + switch (err) { + case FREESASA_FAIL: fputs("error: ", fp); break; + case FREESASA_WARN: fputs("warning: ", fp); break; + default: break; + } + vfprintf(fp, format, arg); + va_end(arg); + fputc('\n', fp); + fflush(fp); +} + +int +freesasa_fail(const char *format,...) +{ + va_list arg; + if (freesasa_get_verbosity() == FREESASA_V_SILENT) return FREESASA_FAIL; + va_start(arg, format); + freesasa_err_impl(FREESASA_FAIL,format,arg); + va_end(arg); + return FREESASA_FAIL; +} + +int freesasa_warn(const char *format,...) +{ + va_list arg; + int v = freesasa_get_verbosity(); + if (v == FREESASA_V_NOWARNINGS || v == FREESASA_V_SILENT) return FREESASA_WARN; + va_start(arg, format); + freesasa_err_impl(FREESASA_WARN,format,arg); + va_end(arg); + return FREESASA_WARN; +} + +int +freesasa_fail_wloc(const char* file, + int line, + const char *format, + ...) +{ + FILE *fp = stderr; + va_list arg; + int v = freesasa_get_verbosity(); + if (freesasa_get_verbosity() == FREESASA_V_SILENT) return FREESASA_FAIL; + if (errlog != NULL) fp = errlog; + fprintf(fp, "%s:%s:%d: error: ", freesasa_name, file, line); + va_start(arg, format); + vfprintf(fp, format, arg); + va_end(arg); + fputc('\n', fp); + fflush(fp); + return FREESASA_FAIL; +} + +int +freesasa_mem_fail(const char* file, int line) +{ + return freesasa_fail_wloc(file,line,"Out of memory"); +} + +const char* +freesasa_thread_error(int error_code) +{ + switch (error_code) { + case EDEADLK: return "deadlock (EDEADLK)"; + case EINVAL: return "(EINVAL)"; + case ESRCH: return "no matching thread (ESRCH)"; + case EAGAIN: return "no resources to create thread (EAGAIN)"; + } + return "Unknown thread error"; +} + +void +freesasa_set_err_out(FILE *fp) +{ + assert(fp); + errlog = fp; +} + +FILE * +freesasa_get_err_out() +{ + return errlog; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/util.o b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/util.o new file mode 100644 index 0000000000000000000000000000000000000000..695a33e917e8ac87e3f20865cf4c1c3bcebe2cd9 Binary files /dev/null and b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/util.o differ diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/xml.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/xml.c new file mode 100644 index 0000000000000000000000000000000000000000..9270a7ab3a1b5b781def07e0ed7011ad15207265 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/src/xml.c @@ -0,0 +1,585 @@ +#if HAVE_CONFIG_H + #include +#endif +#include +#include +#include +#include +#include +#include "freesasa_internal.h" + +static xmlNodePtr +nodearea2xml(const freesasa_nodearea *area, + const char *name) +{ + xmlNodePtr xml_node = xmlNewNode(NULL, BAD_CAST name); + char buf[20]; + + sprintf(buf, "%.3f", area->total); + if (xmlNewProp(xml_node, BAD_CAST "total", BAD_CAST buf) == NULL) { + fail_msg(""); + goto cleanup; + } + + sprintf(buf, "%.3f", area->polar); + if (xmlNewProp(xml_node, BAD_CAST "polar", BAD_CAST buf) == NULL) { + fail_msg(""); + goto cleanup; + } + + sprintf(buf, "%.3f", area->apolar); + if (xmlNewProp(xml_node, BAD_CAST "apolar", BAD_CAST buf) == NULL) { + fail_msg(""); + goto cleanup; + } + + sprintf(buf, "%.3f", area->main_chain); + if (xmlNewProp(xml_node, BAD_CAST "mainChain", BAD_CAST buf) == NULL) { + fail_msg(""); + goto cleanup; + } + + sprintf(buf, "%.3f", area->side_chain); + if (xmlNewProp(xml_node, BAD_CAST "sideChain", BAD_CAST buf) == NULL) { + fail_msg(""); + goto cleanup; + } + + return xml_node; + + cleanup: + xmlFreeNode(xml_node); + return NULL; +} + +static xmlNodePtr +atom2xml(const freesasa_node *node, + int options) +{ + assert(node); + xmlNodePtr xml_node = NULL; + const freesasa_nodearea *area = freesasa_node_area(node); + const char *name = freesasa_node_name(node); + int n_len = strlen(name); + char trim_name[n_len+1], buf[20]; + + sscanf(name, "%s", trim_name); + + xml_node = xmlNewNode(NULL, BAD_CAST "atom"); + if (xml_node == NULL) { + fail_msg(""); + return NULL; + } + + if (xmlNewProp(xml_node, BAD_CAST "name", BAD_CAST trim_name) == NULL) { + fail_msg(""); + goto cleanup; + } + + sprintf(buf, "%.3f", area->total); + if (xmlNewProp(xml_node, BAD_CAST "area", BAD_CAST buf) == NULL) { + fail_msg(""); + goto cleanup; + } + + sprintf(buf, "%s", freesasa_node_atom_is_polar(node) == FREESASA_ATOM_POLAR ? "yes" : "no"); + if (xmlNewProp(xml_node, BAD_CAST "isPolar", BAD_CAST buf) == NULL) { + fail_msg(""); + goto cleanup; + } + + sprintf(buf, "%s", freesasa_atom_is_backbone(name) ? "yes" : "no"); + if (xmlNewProp(xml_node, BAD_CAST "isMainChain", BAD_CAST buf) == NULL) { + fail_msg(""); + goto cleanup; + } + + sprintf(buf, "%.3f", freesasa_node_atom_radius(node)); + if (xmlNewProp(xml_node, BAD_CAST "radius", BAD_CAST buf) == NULL) { + fail_msg(""); + goto cleanup; + } + + return xml_node; + + cleanup: + xmlFreeNode(xml_node); + return NULL; +} + +static xmlNodePtr +residue2xml(const freesasa_node *node, + int options) +{ + assert(node); + xmlNodePtr xml_node = NULL, xml_area = NULL, xml_relarea = NULL; + const char *name = freesasa_node_name(node), *number; + const freesasa_nodearea *abs = freesasa_node_area(node), + *reference = freesasa_node_residue_reference(node); + freesasa_nodearea rel; + + number = freesasa_node_residue_number(node); + + int num_len = strlen(number), name_len = strlen(name); + char trim_number[num_len+1], trim_name[name_len+1]; + sscanf(number, "%s", trim_number); + sscanf(name, "%s", trim_name); + + xml_node = xmlNewNode(NULL, BAD_CAST "residue"); + if (xml_node == NULL) { + fail_msg(""); + return NULL; + } + + if (xmlNewProp(xml_node, BAD_CAST "name", BAD_CAST trim_name) == NULL || + xmlNewProp(xml_node, BAD_CAST "number", BAD_CAST trim_number) == NULL) { + fail_msg(""); + goto cleanup; + } + + xml_area = nodearea2xml(abs, "area"); + if (xml_area == NULL) { + fail_msg(""); + goto cleanup; + } + + if (xmlAddChild(xml_node, xml_area) == NULL) { + xmlFreeNode(xml_area); + fail_msg(""); + goto cleanup; + } + + if ((reference != NULL) && !(options & FREESASA_OUTPUT_SKIP_REL)) { + freesasa_residue_rel_nodearea(&rel, abs, reference); + xml_relarea = nodearea2xml(&rel, "relativeArea"); + if (xml_relarea == NULL) { + fail_msg(""); + goto cleanup; + } + if (xmlAddChild(xml_node, xml_relarea) == NULL) { + xmlFreeNode(xml_relarea); + fail_msg(""); + goto cleanup; + } + } + + return xml_node; + + cleanup: + xmlFreeNode(xml_node); + return NULL; +} + +static xmlNodePtr +chain2xml(const freesasa_node *node, + int options) +{ + xmlNodePtr xml_node = NULL, xml_area = NULL; + char buf[20]; + + xml_node = xmlNewNode(NULL, BAD_CAST "chain"); + if (xml_node == NULL) { + fail_msg(""); + return NULL; + } + + if (xmlNewProp(xml_node, BAD_CAST "label", + BAD_CAST freesasa_node_name(node)) == NULL) { + fail_msg(""); + goto cleanup; + } + + sprintf(buf, "%d", freesasa_node_chain_n_residues(node)); + if (xmlNewProp(xml_node, BAD_CAST "nResidues", BAD_CAST buf) == NULL) { + fail_msg(""); + goto cleanup; + } + + xml_area = nodearea2xml(freesasa_node_area(node), "area"); + if (xml_area == NULL) { + fail_msg(""); + goto cleanup; + } + + if (xmlAddChild(xml_node, xml_area) == NULL) { + fail_msg(""); + xmlFreeNode(xml_area); + goto cleanup; + } + + return xml_node; + + cleanup: + xmlFreeNode(xml_node); + return NULL; +} + +static xmlNodePtr +selection2xml(const freesasa_selection *selection) +{ + xmlNodePtr xml_selection = xmlNewNode(NULL, BAD_CAST "selection"); + char buf[20]; + + sprintf(buf, "%.3f", freesasa_selection_area(selection)); + + if (xml_selection == NULL) { + fail_msg(""); + } else { + if (xmlNewProp(xml_selection, BAD_CAST "name", BAD_CAST freesasa_selection_name(selection)) == NULL || + xmlNewProp(xml_selection, BAD_CAST "area", BAD_CAST buf) == NULL) { + fail_msg(""); + xmlFreeNode(xml_selection); + xml_selection = NULL; + } + } + + return xml_selection; +} + +static xmlNodePtr +add_selections_to_xmlNode(const freesasa_selection **selections, + xmlNodePtr parent) +{ + while (*selections) { + xmlNodePtr xml_selection = selection2xml(*selections); + if (xml_selection == NULL) { + fail_msg(""); + return NULL; + } + + if (xmlAddChild(parent, xml_selection) == NULL) { + fail_msg(""); + xmlFreeNode(xml_selection); + return NULL; + } + ++selections; + } + return parent; +} + +static xmlNodePtr +structure2xml(const freesasa_node *node, + int options) +{ + assert(node); + xmlNodePtr xml_node = NULL, xml_area = NULL; + char buf[20]; + const freesasa_selection **selections = freesasa_node_structure_selections(node); + + xml_node = xmlNewNode(NULL, BAD_CAST "structure"); + if (xml_node == NULL) { + fail_msg(""); + return NULL; + } + + if (xmlNewProp(xml_node, BAD_CAST "chains", BAD_CAST freesasa_node_structure_chain_labels(node)) == NULL) { + fail_msg(""); + goto cleanup; + } + + sprintf(buf, "%d", freesasa_node_structure_model(node)); + if (xmlNewProp(xml_node, BAD_CAST "model", BAD_CAST buf) == NULL) { + fail_msg(""); + goto cleanup; + } + + xml_area = nodearea2xml(freesasa_node_area(node), "area"); + if (xml_area == NULL) { + fail_msg(""); + goto cleanup; + } + + if (xmlAddChild(xml_node, xml_area) == NULL) { + fail_msg(""); + xmlFreeNode(xml_area); + goto cleanup; + } + + if (selections) { + if (add_selections_to_xmlNode(selections, xml_node) == NULL) { + fail_msg(""); + goto cleanup; + } + } + + return xml_node; + + cleanup: + xmlFreeNode(xml_node); + return NULL; +} + +// Root is not converted to xmlNodePtr, we skip immediately to children +static int +node2xml(xmlNodePtr *xml_node, + freesasa_node *node, + int exclude_type, + int options) +{ + assert(xml_node); + assert(node); + freesasa_node *child = freesasa_node_children(node); + xmlNodePtr xml_child = NULL; + *xml_node = NULL; + + if (freesasa_node_type(node) == exclude_type) return FREESASA_SUCCESS; + + switch (freesasa_node_type(node)) { + case FREESASA_NODE_STRUCTURE: + *xml_node = structure2xml(node, options); + break; + case FREESASA_NODE_CHAIN: + *xml_node = chain2xml(node, options); + break; + case FREESASA_NODE_RESIDUE: + *xml_node = residue2xml(node, options); + break; + case FREESASA_NODE_ATOM: + *xml_node = atom2xml(node, options); + break; + case FREESASA_NODE_ROOT: + default: + assert(0 && "tree illegal"); + } + if (*xml_node == NULL) + return fail_msg("error creating XML-node"); + + // simplify? + while (child != NULL) { + if (node2xml(&xml_child, child, exclude_type, options) == FREESASA_FAIL) { + return fail_msg(""); + } + + if (xml_child != NULL && + xmlAddChild(*xml_node, xml_child) == NULL) { + xmlFreeNode(*xml_node); + xmlFreeNode(xml_child); + return fail_msg(""); + } + child = freesasa_node_next(child); + } + + return FREESASA_SUCCESS; +} + +static xmlNodePtr +parameters2xml(const freesasa_parameters *p) +{ + xmlNodePtr xml_node = xmlNewNode(NULL, BAD_CAST "parameters"); + char buf[20]; + + if (xml_node == NULL) { + fail_msg(""); + return NULL; + } + + if (xmlNewProp(xml_node, BAD_CAST "algorithm", BAD_CAST freesasa_alg_name(p->alg)) == NULL) { + fail_msg(""); + goto cleanup; + } + + sprintf(buf, "%f", p->probe_radius); + if (xmlNewProp(xml_node, BAD_CAST "probeRadius", BAD_CAST buf) == NULL) { + fail_msg(""); + goto cleanup; + } + + switch(p->alg) { + case FREESASA_SHRAKE_RUPLEY: + sprintf(buf, "%d", p->shrake_rupley_n_points); + break; + case FREESASA_LEE_RICHARDS: + sprintf(buf, "%d", p->lee_richards_n_slices); + break; + default: + assert(0); + break; + } + if (xmlNewProp(xml_node, BAD_CAST "resolution", BAD_CAST buf) == NULL) { + fail_msg(""); + goto cleanup; + } + + return xml_node; + + cleanup: + xmlFreeNode(xml_node); + return NULL; +} + +static xmlNodePtr +xml_result(freesasa_node *result, + int options) +{ + assert(freesasa_node_type(result) == FREESASA_NODE_RESULT); + xmlNodePtr xml_result_node = NULL, xml_structure = NULL, xml_param = NULL; + freesasa_node *child = NULL; + const freesasa_parameters *parameters = freesasa_node_result_parameters(result); + int exclude_type = FREESASA_NODE_NONE; + + if (options & FREESASA_OUTPUT_STRUCTURE) exclude_type = FREESASA_NODE_CHAIN; + if (options & FREESASA_OUTPUT_CHAIN) exclude_type = FREESASA_NODE_RESIDUE; + if (options & FREESASA_OUTPUT_RESIDUE) exclude_type = FREESASA_NODE_ATOM; + + xml_result_node = xmlNewNode(NULL, BAD_CAST "result"); + if (xml_result_node == NULL) { + fail_msg(""); + return NULL; + } + + xml_param = parameters2xml(parameters); + if (xml_param == NULL) { + fail_msg(""); + goto cleanup; + } + + if (xmlAddChild(xml_result_node, xml_param) == NULL) { + fail_msg(""); + xmlFreeNode(xml_param); + goto cleanup; + } + + if (xmlNewProp(xml_result_node, BAD_CAST "classifier", + BAD_CAST freesasa_node_classified_by(result)) == NULL) { + fail_msg(""); + goto cleanup; + } + + if (xmlNewProp(xml_result_node, BAD_CAST "input", + BAD_CAST freesasa_node_name(result)) == NULL) { + fail_msg(""); + goto cleanup; + } + + child = freesasa_node_children(result); + assert(child); + + while(child) { + if (node2xml(&xml_structure, child, exclude_type, options) == FREESASA_FAIL) { + fail_msg(""); + goto cleanup; + } + if (xmlAddChild(xml_result_node, xml_structure) == NULL) { + fail_msg(""); + goto cleanup; + } + child = freesasa_node_next(child); + }; + + return xml_result_node; + cleanup: + xmlFreeNode(xml_structure); + xmlFreeNode(xml_result_node); + return NULL; +} + +int +freesasa_write_xml(FILE *output, + freesasa_node *root, + int options) +{ + assert(freesasa_node_type(root) == FREESASA_NODE_ROOT); + + freesasa_node *child = NULL; + xmlDocPtr doc = NULL; + xmlNodePtr xml_root = NULL, xml_result_node = NULL; + xmlNsPtr ns = NULL; + xmlBufferPtr buf = NULL; + xmlTextWriterPtr writer = NULL; + int ret = FREESASA_FAIL; + + doc = xmlNewDoc(BAD_CAST "1.0"); + if (doc == NULL) { + fail_msg(""); + goto cleanup; + } + + xml_root = xmlNewNode(NULL, BAD_CAST "results"); + if (xml_root == NULL) { + fail_msg(""); + goto cleanup; + } + + ns = xmlNewNs(xml_root, BAD_CAST FREESASA_XMLNS, NULL); + if (ns == NULL) { + fail_msg(""); + xmlFreeNode(xml_root); + goto cleanup; + } + + xmlDocSetRootElement(doc, xml_root); + + // global attributes + if (xmlNewProp(xml_root, BAD_CAST "source", BAD_CAST freesasa_string) == NULL) { + fail_msg(""); + goto cleanup; + } + if (xmlNewProp(xml_root, BAD_CAST "lengthUnit", BAD_CAST "Ångström") == NULL) { + fail_msg(""); + goto cleanup; + } + + child = freesasa_node_children(root); + while (child) { + xml_result_node = xml_result(child, options); + if (xml_result_node == NULL) { + fail_msg(""); + goto cleanup; + } + if (xmlAddChild(xml_root, xml_result_node) == NULL) { + fail_msg(""); + xmlFreeNode(xml_result_node); + goto cleanup; + } + child = freesasa_node_next(child); + } + + buf = xmlBufferCreate(); + if (buf == NULL) { + fail_msg(""); + goto cleanup; + } + + writer = xmlNewTextWriterMemory(buf, 0); + if (writer == NULL) { + xmlBufferFree(buf); + fail_msg(""); + goto cleanup; + } + + if (xmlTextWriterStartDocument(writer, XML_DEFAULT_VERSION, + xmlGetCharEncodingName(XML_CHAR_ENCODING_UTF8), NULL) + == -1) { + fail_msg(""); + goto cleanup; + } + + if (xmlTextWriterFlush(writer) == -1) { + fail_msg(""); + goto cleanup; + } + + if (xmlNodeDump(buf, doc, xml_root, 0, 1) == 0) { + fail_msg(""); + goto cleanup; + } + + if (xmlTextWriterEndDocument(writer) == -1) { + fail_msg(""); + goto cleanup; + } + + fprintf(output, "%s", (const char*) buf->content); + fflush(output); + if (ferror(output)) { + fail_msg(strerror(errno)); + goto cleanup; + } + + ret = FREESASA_SUCCESS; + + cleanup: + xmlFreeDoc(doc); + xmlFreeTextWriter(writer); + return ret; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/stamp-h1 b/aggrescan3d/aggrescan/data/freesasa-2.0.1/stamp-h1 new file mode 100644 index 0000000000000000000000000000000000000000..4547fe1b5efa99ebbf20e1fa55fdbd528abd3a97 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/stamp-h1 @@ -0,0 +1 @@ +timestamp for config.h diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/test-driver b/aggrescan3d/aggrescan/data/freesasa-2.0.1/test-driver new file mode 100755 index 0000000000000000000000000000000000000000..d30605660a0612aa12702dd7e0d0a3c86e7f7dad --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/test-driver @@ -0,0 +1,139 @@ +#! /bin/sh +# test-driver - basic testsuite driver script. + +scriptversion=2013-07-13.22; # UTC + +# Copyright (C) 2011-2013 Free Software Foundation, Inc. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation; either version 2, or (at your option) +# any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . + +# As a special exception to the GNU General Public License, if you +# distribute this file as part of a program that contains a +# configuration script generated by Autoconf, you may include it under +# the same distribution terms that you use for the rest of that program. + +# This file is maintained in Automake, please report +# bugs to or send patches to +# . + +# Make unconditional expansion of undefined variables an error. This +# helps a lot in preventing typo-related bugs. +set -u + +usage_error () +{ + echo "$0: $*" >&2 + print_usage >&2 + exit 2 +} + +print_usage () +{ + cat <$log_file 2>&1 +estatus=$? +if test $enable_hard_errors = no && test $estatus -eq 99; then + estatus=1 +fi + +case $estatus:$expect_failure in + 0:yes) col=$red res=XPASS recheck=yes gcopy=yes;; + 0:*) col=$grn res=PASS recheck=no gcopy=no;; + 77:*) col=$blu res=SKIP recheck=no gcopy=yes;; + 99:*) col=$mgn res=ERROR recheck=yes gcopy=yes;; + *:yes) col=$lgn res=XFAIL recheck=no gcopy=yes;; + *:*) col=$red res=FAIL recheck=yes gcopy=yes;; +esac + +# Report outcome to console. +echo "${col}${res}${std}: $test_name" + +# Register the test result, and other relevant metadata. +echo ":test-result: $res" > $trs_file +echo ":global-test-result: $res" >> $trs_file +echo ":recheck: $recheck" >> $trs_file +echo ":copy-in-global-log: $gcopy" >> $trs_file + +# Local Variables: +# mode: shell-script +# sh-indentation: 2 +# eval: (add-hook 'write-file-hooks 'time-stamp) +# time-stamp-start: "scriptversion=" +# time-stamp-format: "%:y-%02m-%02d.%02H" +# time-stamp-time-zone: "UTC" +# time-stamp-end: "; # UTC" +# End: diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_classifier.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_classifier.Po new file mode 100644 index 0000000000000000000000000000000000000000..9ce06a81ea45b2883a6faf07a0d2136bb2a4e647 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_classifier.Po @@ -0,0 +1 @@ +# dummy diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_coord.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_coord.Po new file mode 100644 index 0000000000000000000000000000000000000000..9ce06a81ea45b2883a6faf07a0d2136bb2a4e647 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_coord.Po @@ -0,0 +1 @@ +# dummy diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_freesasa.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_freesasa.Po new file mode 100644 index 0000000000000000000000000000000000000000..9ce06a81ea45b2883a6faf07a0d2136bb2a4e647 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_freesasa.Po @@ -0,0 +1 @@ +# dummy diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_json.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_json.Po new file mode 100644 index 0000000000000000000000000000000000000000..9ce06a81ea45b2883a6faf07a0d2136bb2a4e647 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_json.Po @@ -0,0 +1 @@ +# dummy diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_main.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_main.Po new file mode 100644 index 0000000000000000000000000000000000000000..9ce06a81ea45b2883a6faf07a0d2136bb2a4e647 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_main.Po @@ -0,0 +1 @@ +# dummy diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_nb.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_nb.Po new file mode 100644 index 0000000000000000000000000000000000000000..9ce06a81ea45b2883a6faf07a0d2136bb2a4e647 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_nb.Po @@ -0,0 +1 @@ +# dummy diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_node.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_node.Po new file mode 100644 index 0000000000000000000000000000000000000000..9ce06a81ea45b2883a6faf07a0d2136bb2a4e647 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_node.Po @@ -0,0 +1 @@ +# dummy diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_pdb.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_pdb.Po new file mode 100644 index 0000000000000000000000000000000000000000..9ce06a81ea45b2883a6faf07a0d2136bb2a4e647 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_pdb.Po @@ -0,0 +1 @@ +# dummy diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_selection.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_selection.Po new file mode 100644 index 0000000000000000000000000000000000000000..9ce06a81ea45b2883a6faf07a0d2136bb2a4e647 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_selection.Po @@ -0,0 +1 @@ +# dummy diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_structure.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_structure.Po new file mode 100644 index 0000000000000000000000000000000000000000..9ce06a81ea45b2883a6faf07a0d2136bb2a4e647 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_structure.Po @@ -0,0 +1 @@ +# dummy diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_xml.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_xml.Po new file mode 100644 index 0000000000000000000000000000000000000000..9ce06a81ea45b2883a6faf07a0d2136bb2a4e647 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/test_xml.Po @@ -0,0 +1 @@ +# dummy diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/tools.Po b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/tools.Po new file mode 100644 index 0000000000000000000000000000000000000000..9ce06a81ea45b2883a6faf07a0d2136bb2a4e647 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/.deps/tools.Po @@ -0,0 +1 @@ +# dummy diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/Makefile b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..7444c12c1157a677a627564091a8210d7b75511a --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/Makefile @@ -0,0 +1,972 @@ +# Makefile.in generated by automake 1.15 from Makefile.am. +# tests/Makefile. 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+COMPND 2 MOLECULE: PROTEIN (UBIQUITIN); +COMPND 3 CHAIN: A; +COMPND 4 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; +SOURCE 3 ORGANISM_COMMON: HUMAN; +SOURCE 4 ORGANISM_TAXID: 9606; +SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; +SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562 +KEYWDS UBIQUITIN NMR LIQUID CRYSTAL DIPOLAR COUPLING, HYDROLASE +EXPDTA SOLUTION NMR +NUMMDL 10 +AUTHOR G.CORNILESCU,J.L.MARQUARDT,M.OTTIGER,A.BAX +REVDAT 2 24-FEB-09 1D3Z 1 VERSN +REVDAT 1 14-OCT-99 1D3Z 0 +JRNL AUTH G.CORNILESCU,J.L.MARQUARDT,M.OTTIGER,A.BAX +JRNL TITL VALIDATION OF PROTEIN STRUCTURE FROM ANISOTROPIC +JRNL TITL 2 CARBONYL CHEMICAL SHIFTS IN A DILUTE LIQUID +JRNL TITL 3 CRYSTALLINE PHASE +JRNL REF J.AM.CHEM.SOC. V. 120 6836 1998 +JRNL REFN ISSN 0002-7863 +JRNL DOI 10.1021/JA9812610 +REMARK 1 +REMARK 2 +REMARK 2 RESOLUTION. NOT APPLICABLE. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : X-PLOR 3.840 +REMARK 3 AUTHORS : BRUNGER ET AL. +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 1D3Z COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-OCT-99. +REMARK 100 THE RCSB ID CODE IS RCSB009773. +REMARK 210 +REMARK 210 EXPERIMENTAL DETAILS +REMARK 210 EXPERIMENT TYPE : NMR +REMARK 210 TEMPERATURE (KELVIN) : 308 +REMARK 210 PH : 6.5 +REMARK 210 IONIC STRENGTH : 20 MM +REMARK 210 PRESSURE : AMBIENT +REMARK 210 SAMPLE CONTENTS : UBIQUITIN HUMAN SEQUENCE +REMARK 210 +REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY, 4D_ +REMARK 210 13C-SEPARATED_NOESY, 4D_13C/ +REMARK 210 15N-SEPARATED_NOESY, MORE +REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ +REMARK 210 SPECTROMETER MODEL : DMX +REMARK 210 SPECTROMETER MANUFACTURER : BRUKER +REMARK 210 +REMARK 210 STRUCTURE DETERMINATION. +REMARK 210 SOFTWARE USED : X-PLOR 3.840, NMRPIPE 1.70 +REMARK 210 METHOD USED : SIMULATED ANNEALING +REMARK 210 +REMARK 210 CONFORMERS, NUMBER CALCULATED : 54 +REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 +REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST +REMARK 210 ENERGY +REMARK 210 +REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 +REMARK 210 +REMARK 210 REMARK: DIPOLAR COUPLINGS MEASURED IN 2 LIQUID CRYSTAL MEDIA. +REMARK 210 OTTIGER ET AL., JACS 120, 12334-12341 (1998). +REMARK 215 +REMARK 215 NMR STUDY +REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION +REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT +REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON +REMARK 215 THESE RECORDS ARE MEANINGLESS. +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 7 ARG A 74 82.37 60.02 +REMARK 500 8 ARG A 72 74.50 -105.33 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: PLANAR GROUPS +REMARK 500 +REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL +REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE +REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN +REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS +REMARK 500 AN RMSD GREATER THAN THIS VALUE +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 M RES CSSEQI RMS TYPE +REMARK 500 1 ARG A 54 0.15 SIDE_CHAIN +REMARK 500 1 ARG A 72 0.25 SIDE_CHAIN +REMARK 500 1 ARG A 74 0.30 SIDE_CHAIN +REMARK 500 2 ARG A 42 0.31 SIDE_CHAIN +REMARK 500 2 ARG A 54 0.16 SIDE_CHAIN +REMARK 500 2 ARG A 72 0.28 SIDE_CHAIN +REMARK 500 2 ARG A 74 0.29 SIDE_CHAIN +REMARK 500 3 ARG A 42 0.23 SIDE_CHAIN +REMARK 500 3 ARG A 54 0.18 SIDE_CHAIN +REMARK 500 3 ARG A 72 0.30 SIDE_CHAIN +REMARK 500 3 ARG A 74 0.29 SIDE_CHAIN +REMARK 500 4 ARG A 42 0.30 SIDE_CHAIN +REMARK 500 4 ARG A 72 0.31 SIDE_CHAIN +REMARK 500 5 ARG A 42 0.30 SIDE_CHAIN +REMARK 500 5 ARG A 54 0.28 SIDE_CHAIN +REMARK 500 5 ARG A 72 0.21 SIDE_CHAIN +REMARK 500 5 ARG A 74 0.19 SIDE_CHAIN +REMARK 500 6 ARG A 42 0.17 SIDE_CHAIN +REMARK 500 6 ARG A 54 0.24 SIDE_CHAIN +REMARK 500 6 ARG A 72 0.13 SIDE_CHAIN +REMARK 500 6 ARG A 74 0.30 SIDE_CHAIN +REMARK 500 7 ARG A 42 0.10 SIDE_CHAIN +REMARK 500 7 ARG A 54 0.16 SIDE_CHAIN +REMARK 500 7 ARG A 72 0.24 SIDE_CHAIN +REMARK 500 7 ARG A 74 0.29 SIDE_CHAIN +REMARK 500 8 ARG A 42 0.08 SIDE_CHAIN +REMARK 500 8 ARG A 54 0.19 SIDE_CHAIN +REMARK 500 8 ARG A 72 0.19 SIDE_CHAIN +REMARK 500 8 ARG A 74 0.30 SIDE_CHAIN +REMARK 500 9 ARG A 42 0.11 SIDE_CHAIN +REMARK 500 9 ARG A 54 0.17 SIDE_CHAIN +REMARK 500 9 ARG A 72 0.26 SIDE_CHAIN +REMARK 500 9 ARG A 74 0.30 SIDE_CHAIN +REMARK 500 10 ARG A 42 0.12 SIDE_CHAIN +REMARK 500 10 ARG A 54 0.19 SIDE_CHAIN +REMARK 500 10 ARG A 72 0.27 SIDE_CHAIN +REMARK 500 10 ARG A 74 0.29 SIDE_CHAIN +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 1UBQ RELATED DB: PDB +DBREF 1D3Z A 1 76 UNP P62988 UBIQ_HUMAN 136 211 +SEQRES 1 A 76 MET GLN ILE PHE VAL LYS THR LEU THR GLY LYS THR ILE +SEQRES 2 A 76 THR LEU GLU VAL GLU PRO SER ASP THR ILE GLU ASN VAL +SEQRES 3 A 76 LYS ALA LYS ILE GLN ASP LYS GLU GLY ILE PRO PRO ASP +SEQRES 4 A 76 GLN GLN ARG LEU ILE PHE ALA GLY LYS GLN LEU GLU ASP +SEQRES 5 A 76 GLY ARG THR LEU SER ASP TYR ASN ILE GLN LYS GLU SER +SEQRES 6 A 76 THR LEU HIS LEU VAL LEU ARG LEU ARG GLY GLY +HELIX 1 1 THR A 22 GLY A 35 1 14 +HELIX 2 2 PRO A 37 ASP A 39 5 3 +HELIX 3 3 LEU A 56 ASN A 60 5 5 +SHEET 1 A 5 THR A 12 GLU A 16 0 +SHEET 2 A 5 GLN A 2 LYS A 6 -1 O ILE A 3 N LEU A 15 +SHEET 3 A 5 THR A 66 LEU A 71 1 N LEU A 67 O PHE A 4 +SHEET 4 A 5 GLN A 41 PHE A 45 -1 O ARG A 42 N VAL A 70 +SHEET 5 A 5 LYS A 48 GLN A 49 -1 O LYS A 48 N PHE A 45 +CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 1.000000 0.000000 0.000000 0.00000 +SCALE2 0.000000 1.000000 0.000000 0.00000 +SCALE3 0.000000 0.000000 1.000000 0.00000 +MODEL 1 +ATOM 1 N MET A 1 52.923 -90.016 8.509 1.00 9.67 N +ATOM 2 CA MET A 1 51.653 -89.304 8.833 1.00 10.38 C +ATOM 3 C MET A 1 50.851 -89.086 7.556 1.00 9.62 C +ATOM 4 O MET A 1 51.414 -89.033 6.462 1.00 9.62 O +ATOM 5 CB MET A 1 51.976 -87.958 9.485 1.00 13.77 C +ATOM 6 CG MET A 1 52.864 -87.131 8.557 1.00 16.29 C +ATOM 7 SD MET A 1 53.355 -85.606 9.403 1.00 17.17 S +ATOM 8 CE MET A 1 53.359 -84.524 7.954 1.00 16.11 C +ATOM 9 H1 MET A 1 52.721 -91.019 8.328 1.00 0.00 H +ATOM 10 H2 MET A 1 53.581 -89.933 9.311 1.00 0.00 H +ATOM 11 H3 MET A 1 53.352 -89.592 7.663 1.00 0.00 H +ATOM 12 HA MET A 1 51.073 -89.904 9.519 1.00 0.00 H +ATOM 13 HB2 MET A 1 51.058 -87.421 9.674 1.00 0.00 H +ATOM 14 HB3 MET A 1 52.492 -88.123 10.416 1.00 0.00 H +ATOM 15 HG2 MET A 1 53.746 -87.700 8.302 1.00 0.00 H +ATOM 16 HG3 MET A 1 52.319 -86.887 7.657 1.00 0.00 H +ATOM 17 HE1 MET A 1 53.985 -84.956 7.185 1.00 0.00 H +ATOM 18 HE2 MET A 1 53.745 -83.555 8.228 1.00 0.00 H +ATOM 19 HE3 MET A 1 52.348 -84.415 7.585 1.00 0.00 H +ATOM 20 N GLN A 2 49.535 -88.953 7.698 1.00 9.27 N +ATOM 21 CA GLN A 2 48.664 -88.733 6.544 1.00 9.07 C +ATOM 22 C GLN A 2 48.393 -87.246 6.365 1.00 8.72 C +ATOM 23 O GLN A 2 48.199 -86.506 7.332 1.00 8.22 O +ATOM 24 CB GLN A 2 47.322 -89.445 6.739 1.00 14.46 C +ATOM 25 CG GLN A 2 47.506 -90.960 6.658 1.00 17.01 C +ATOM 26 CD GLN A 2 47.856 -91.369 5.234 1.00 20.10 C +ATOM 27 OE1 GLN A 2 47.605 -90.618 4.294 1.00 21.89 O +ATOM 28 NE2 GLN A 2 48.403 -92.531 5.017 1.00 19.49 N +ATOM 29 H GLN A 2 49.145 -89.006 8.595 1.00 0.00 H +ATOM 30 HA GLN A 2 49.139 -89.125 5.657 1.00 0.00 H +ATOM 31 HB2 GLN A 2 46.917 -89.186 7.706 1.00 0.00 H +ATOM 32 HB3 GLN A 2 46.635 -89.130 5.967 1.00 0.00 H +ATOM 33 HG2 GLN A 2 48.299 -91.263 7.324 1.00 0.00 H +ATOM 34 HG3 GLN A 2 46.586 -91.446 6.948 1.00 0.00 H +ATOM 35 HE21 GLN A 2 48.591 -93.132 5.767 1.00 0.00 H +ATOM 36 HE22 GLN A 2 48.617 -92.806 4.103 1.00 0.00 H +ATOM 37 N ILE A 3 48.341 -86.833 5.097 1.00 5.87 N +ATOM 38 CA ILE A 3 48.049 -85.451 4.732 1.00 5.07 C +ATOM 39 C ILE A 3 46.970 -85.458 3.649 1.00 4.01 C +ATOM 40 O ILE A 3 46.704 -86.499 3.043 1.00 4.61 O +ATOM 41 CB ILE A 3 49.315 -84.725 4.258 1.00 6.55 C +ATOM 42 CG1 ILE A 3 49.895 -85.398 3.009 1.00 4.72 C +ATOM 43 CG2 ILE A 3 50.362 -84.754 5.376 1.00 5.58 C +ATOM 44 CD1 ILE A 3 50.969 -84.499 2.389 1.00 10.83 C +ATOM 45 H ILE A 3 48.474 -87.484 4.379 1.00 0.00 H +ATOM 46 HA ILE A 3 47.659 -84.929 5.597 1.00 0.00 H +ATOM 47 HB ILE A 3 49.063 -83.696 4.043 1.00 0.00 H +ATOM 48 HG12 ILE A 3 50.333 -86.346 3.282 1.00 0.00 H +ATOM 49 HG13 ILE A 3 49.112 -85.558 2.286 1.00 0.00 H +ATOM 50 HG21 ILE A 3 49.966 -84.264 6.253 1.00 0.00 H +ATOM 51 HG22 ILE A 3 51.254 -84.240 5.049 1.00 0.00 H +ATOM 52 HG23 ILE A 3 50.606 -85.779 5.617 1.00 0.00 H +ATOM 53 HD11 ILE A 3 50.497 -83.746 1.779 1.00 0.00 H +ATOM 54 HD12 ILE A 3 51.627 -85.097 1.777 1.00 0.00 H +ATOM 55 HD13 ILE A 3 51.543 -84.021 3.172 1.00 0.00 H +ATOM 56 N PHE A 4 46.357 -84.295 3.399 1.00 4.55 N +ATOM 57 CA PHE A 4 45.309 -84.192 2.372 1.00 4.68 C +ATOM 58 C PHE A 4 45.645 -83.115 1.344 1.00 5.30 C +ATOM 59 O PHE A 4 46.106 -82.039 1.695 1.00 5.58 O +ATOM 60 CB PHE A 4 43.970 -83.845 3.025 1.00 4.83 C +ATOM 61 CG PHE A 4 43.569 -84.934 3.993 1.00 7.97 C +ATOM 62 CD1 PHE A 4 42.983 -86.112 3.513 1.00 6.69 C +ATOM 63 CD2 PHE A 4 43.772 -84.765 5.368 1.00 8.34 C +ATOM 64 CE1 PHE A 4 42.601 -87.119 4.407 1.00 9.10 C +ATOM 65 CE2 PHE A 4 43.391 -85.774 6.262 1.00 10.61 C +ATOM 66 CZ PHE A 4 42.805 -86.950 5.781 1.00 8.90 C +ATOM 67 H PHE A 4 46.627 -83.490 3.877 1.00 0.00 H +ATOM 68 HA PHE A 4 45.211 -85.139 1.863 1.00 0.00 H +ATOM 69 HB2 PHE A 4 44.062 -82.911 3.556 1.00 0.00 H +ATOM 70 HB3 PHE A 4 43.215 -83.743 2.266 1.00 0.00 H +ATOM 71 HD1 PHE A 4 42.826 -86.243 2.453 1.00 0.00 H +ATOM 72 HD2 PHE A 4 44.224 -83.857 5.739 1.00 0.00 H +ATOM 73 HE1 PHE A 4 42.149 -88.027 4.036 1.00 0.00 H +ATOM 74 HE2 PHE A 4 43.547 -85.644 7.322 1.00 0.00 H +ATOM 75 HZ PHE A 4 42.510 -87.728 6.470 1.00 0.00 H +ATOM 76 N VAL A 5 45.364 -83.405 0.069 1.00 4.44 N +ATOM 77 CA VAL A 5 45.588 -82.434 -1.009 1.00 3.87 C +ATOM 78 C VAL A 5 44.269 -82.204 -1.739 1.00 4.93 C +ATOM 79 O VAL A 5 43.664 -83.145 -2.246 1.00 6.84 O +ATOM 80 CB VAL A 5 46.635 -82.942 -2.006 1.00 2.99 C +ATOM 81 CG1 VAL A 5 46.914 -81.845 -3.045 1.00 5.28 C +ATOM 82 CG2 VAL A 5 47.941 -83.268 -1.273 1.00 9.13 C +ATOM 83 H VAL A 5 44.968 -84.271 -0.153 1.00 0.00 H +ATOM 84 HA VAL A 5 45.928 -81.496 -0.592 1.00 0.00 H +ATOM 85 HB VAL A 5 46.263 -83.826 -2.504 1.00 0.00 H +ATOM 86 HG11 VAL A 5 46.027 -81.672 -3.638 1.00 0.00 H +ATOM 87 HG12 VAL A 5 47.721 -82.156 -3.693 1.00 0.00 H +ATOM 88 HG13 VAL A 5 47.192 -80.931 -2.540 1.00 0.00 H +ATOM 89 HG21 VAL A 5 47.743 -83.979 -0.484 1.00 0.00 H +ATOM 90 HG22 VAL A 5 48.352 -82.364 -0.845 1.00 0.00 H +ATOM 91 HG23 VAL A 5 48.650 -83.691 -1.969 1.00 0.00 H +ATOM 92 N LYS A 6 43.832 -80.949 -1.812 1.00 6.04 N +ATOM 93 CA LYS A 6 42.584 -80.617 -2.511 1.00 6.12 C +ATOM 94 C LYS A 6 42.882 -80.074 -3.908 1.00 6.57 C +ATOM 95 O LYS A 6 43.847 -79.336 -4.107 1.00 5.76 O +ATOM 96 CB LYS A 6 41.772 -79.584 -1.707 1.00 7.45 C +ATOM 97 CG LYS A 6 40.840 -80.307 -0.726 1.00 11.12 C +ATOM 98 CD LYS A 6 40.042 -79.279 0.064 1.00 14.54 C +ATOM 99 CE LYS A 6 39.100 -79.994 1.033 1.00 18.84 C +ATOM 100 NZ LYS A 6 39.880 -80.950 1.868 1.00 20.55 N +ATOM 101 H LYS A 6 44.362 -80.231 -1.409 1.00 0.00 H +ATOM 102 HA LYS A 6 41.993 -81.514 -2.625 1.00 0.00 H +ATOM 103 HB2 LYS A 6 42.452 -78.954 -1.150 1.00 0.00 H +ATOM 104 HB3 LYS A 6 41.191 -78.977 -2.388 1.00 0.00 H +ATOM 105 HG2 LYS A 6 40.160 -80.937 -1.281 1.00 0.00 H +ATOM 106 HG3 LYS A 6 41.419 -80.910 -0.042 1.00 0.00 H +ATOM 107 HD2 LYS A 6 40.722 -78.652 0.619 1.00 0.00 H +ATOM 108 HD3 LYS A 6 39.468 -78.678 -0.621 1.00 0.00 H +ATOM 109 HE2 LYS A 6 38.622 -79.267 1.673 1.00 0.00 H +ATOM 110 HE3 LYS A 6 38.349 -80.533 0.475 1.00 0.00 H +ATOM 111 HZ1 LYS A 6 39.993 -81.846 1.354 1.00 0.00 H +ATOM 112 HZ2 LYS A 6 39.373 -81.123 2.761 1.00 0.00 H +ATOM 113 HZ3 LYS A 6 40.816 -80.549 2.072 1.00 0.00 H +ATOM 114 N THR A 7 42.032 -80.446 -4.877 1.00 7.41 N +ATOM 115 CA THR A 7 42.196 -79.992 -6.258 1.00 7.48 C +ATOM 116 C THR A 7 41.223 -78.859 -6.583 1.00 8.75 C +ATOM 117 O THR A 7 40.265 -78.591 -5.857 1.00 8.58 O +ATOM 118 CB THR A 7 41.958 -81.141 -7.237 1.00 9.61 C +ATOM 119 OG1 THR A 7 40.579 -81.473 -7.264 1.00 11.78 O +ATOM 120 CG2 THR A 7 42.778 -82.370 -6.837 1.00 9.17 C +ATOM 121 H THR A 7 41.280 -81.028 -4.655 1.00 0.00 H +ATOM 122 HA THR A 7 43.208 -79.632 -6.383 1.00 0.00 H +ATOM 123 HB THR A 7 42.277 -80.836 -8.223 1.00 0.00 H +ATOM 124 HG1 THR A 7 40.404 -81.948 -8.079 1.00 0.00 H +ATOM 125 HG21 THR A 7 43.829 -82.162 -6.973 1.00 0.00 H +ATOM 126 HG22 THR A 7 42.494 -83.209 -7.454 1.00 0.00 H +ATOM 127 HG23 THR A 7 42.589 -82.606 -5.800 1.00 0.00 H +ATOM 128 N LEU A 8 41.511 -78.222 -7.689 1.00 9.84 N +ATOM 129 CA LEU A 8 40.689 -77.107 -8.160 1.00 14.15 C +ATOM 130 C LEU A 8 39.276 -77.569 -8.502 1.00 17.37 C +ATOM 131 O LEU A 8 38.359 -76.752 -8.585 1.00 17.01 O +ATOM 132 CB LEU A 8 41.310 -76.479 -9.408 1.00 16.63 C +ATOM 133 CG LEU A 8 42.717 -75.973 -9.093 1.00 18.88 C +ATOM 134 CD1 LEU A 8 43.361 -75.447 -10.380 1.00 19.31 C +ATOM 135 CD2 LEU A 8 42.662 -74.846 -8.044 1.00 18.59 C +ATOM 136 H LEU A 8 42.315 -78.497 -8.215 1.00 0.00 H +ATOM 137 HA LEU A 8 40.631 -76.361 -7.385 1.00 0.00 H +ATOM 138 HB2 LEU A 8 41.362 -77.218 -10.194 1.00 0.00 H +ATOM 139 HB3 LEU A 8 40.698 -75.651 -9.735 1.00 0.00 H +ATOM 140 HG LEU A 8 43.301 -76.794 -8.713 1.00 0.00 H +ATOM 141 HD11 LEU A 8 42.848 -74.552 -10.700 1.00 0.00 H +ATOM 142 HD12 LEU A 8 43.287 -76.199 -11.152 1.00 0.00 H +ATOM 143 HD13 LEU A 8 44.400 -75.220 -10.196 1.00 0.00 H +ATOM 144 HD21 LEU A 8 43.540 -74.221 -8.134 1.00 0.00 H +ATOM 145 HD22 LEU A 8 42.636 -75.276 -7.054 1.00 0.00 H +ATOM 146 HD23 LEU A 8 41.778 -74.244 -8.199 1.00 0.00 H +ATOM 147 N THR A 9 39.096 -78.876 -8.725 1.00 18.33 N +ATOM 148 CA THR A 9 37.774 -79.402 -9.085 1.00 19.24 C +ATOM 149 C THR A 9 36.991 -79.877 -7.863 1.00 19.48 C +ATOM 150 O THR A 9 35.844 -80.307 -7.984 1.00 23.14 O +ATOM 151 CB THR A 9 37.887 -80.510 -10.133 1.00 18.97 C +ATOM 152 OG1 THR A 9 38.531 -81.636 -9.554 1.00 20.24 O +ATOM 153 CG2 THR A 9 38.703 -80.014 -11.327 1.00 19.70 C +ATOM 154 H THR A 9 39.856 -79.489 -8.657 1.00 0.00 H +ATOM 155 HA THR A 9 37.187 -78.591 -9.495 1.00 0.00 H +ATOM 156 HB THR A 9 36.900 -80.795 -10.464 1.00 0.00 H +ATOM 157 HG1 THR A 9 37.905 -82.066 -8.967 1.00 0.00 H +ATOM 158 HG21 THR A 9 38.155 -79.238 -11.840 1.00 0.00 H +ATOM 159 HG22 THR A 9 38.886 -80.835 -12.004 1.00 0.00 H +ATOM 160 HG23 THR A 9 39.646 -79.618 -10.978 1.00 0.00 H +ATOM 161 N GLY A 10 37.593 -79.754 -6.680 1.00 19.43 N +ATOM 162 CA GLY A 10 36.910 -80.128 -5.439 1.00 18.74 C +ATOM 163 C GLY A 10 37.210 -81.551 -4.979 1.00 17.62 C +ATOM 164 O GLY A 10 36.529 -82.088 -4.105 1.00 19.74 O +ATOM 165 H GLY A 10 38.494 -79.371 -6.636 1.00 0.00 H +ATOM 166 HA2 GLY A 10 37.218 -79.452 -4.655 1.00 0.00 H +ATOM 167 HA3 GLY A 10 35.842 -80.027 -5.583 1.00 0.00 H +ATOM 168 N LYS A 11 38.239 -82.153 -5.570 1.00 13.56 N +ATOM 169 CA LYS A 11 38.609 -83.519 -5.191 1.00 11.91 C +ATOM 170 C LYS A 11 39.625 -83.480 -4.052 1.00 10.18 C +ATOM 171 O LYS A 11 40.476 -82.598 -4.027 1.00 9.10 O +ATOM 172 CB LYS A 11 39.241 -84.255 -6.374 1.00 13.43 C +ATOM 173 CG LYS A 11 39.394 -85.741 -6.047 1.00 16.69 C +ATOM 174 CD LYS A 11 40.026 -86.458 -7.241 1.00 17.92 C +ATOM 175 CE LYS A 11 40.176 -87.945 -6.921 1.00 20.81 C +ATOM 176 NZ LYS A 11 38.829 -88.538 -6.693 1.00 21.93 N +ATOM 177 H LYS A 11 38.770 -81.680 -6.246 1.00 0.00 H +ATOM 178 HA LYS A 11 37.716 -84.050 -4.890 1.00 0.00 H +ATOM 179 HB2 LYS A 11 38.622 -84.133 -7.251 1.00 0.00 H +ATOM 180 HB3 LYS A 11 40.214 -83.833 -6.576 1.00 0.00 H +ATOM 181 HG2 LYS A 11 40.027 -85.855 -5.179 1.00 0.00 H +ATOM 182 HG3 LYS A 11 38.423 -86.168 -5.844 1.00 0.00 H +ATOM 183 HD2 LYS A 11 39.394 -86.337 -8.109 1.00 0.00 H +ATOM 184 HD3 LYS A 11 40.999 -86.035 -7.442 1.00 0.00 H +ATOM 185 HE2 LYS A 11 40.655 -88.446 -7.750 1.00 0.00 H +ATOM 186 HE3 LYS A 11 40.778 -88.064 -6.033 1.00 0.00 H +ATOM 187 HZ1 LYS A 11 38.140 -88.088 -7.328 1.00 0.00 H +ATOM 188 HZ2 LYS A 11 38.545 -88.379 -5.704 1.00 0.00 H +ATOM 189 HZ3 LYS A 11 38.860 -89.559 -6.886 1.00 0.00 H +ATOM 190 N THR A 12 39.562 -84.444 -3.126 1.00 9.63 N +ATOM 191 CA THR A 12 40.532 -84.487 -2.015 1.00 9.85 C +ATOM 192 C THR A 12 41.335 -85.787 -2.102 1.00 11.66 C +ATOM 193 O THR A 12 40.756 -86.871 -2.167 1.00 12.33 O +ATOM 194 CB THR A 12 39.811 -84.407 -0.666 1.00 10.85 C +ATOM 195 OG1 THR A 12 39.081 -83.190 -0.596 1.00 10.91 O +ATOM 196 CG2 THR A 12 40.854 -84.432 0.457 1.00 9.63 C +ATOM 197 H THR A 12 38.876 -85.140 -3.197 1.00 0.00 H +ATOM 198 HA THR A 12 41.212 -83.645 -2.100 1.00 0.00 H +ATOM 199 HB THR A 12 39.141 -85.246 -0.557 1.00 0.00 H +ATOM 200 HG1 THR A 12 38.735 -83.102 0.295 1.00 0.00 H +ATOM 201 HG21 THR A 12 40.374 -84.215 1.400 1.00 0.00 H +ATOM 202 HG22 THR A 12 41.612 -83.687 0.262 1.00 0.00 H +ATOM 203 HG23 THR A 12 41.313 -85.408 0.502 1.00 0.00 H +ATOM 204 N ILE A 13 42.669 -85.680 -2.080 1.00 10.42 N +ATOM 205 CA ILE A 13 43.535 -86.867 -2.134 1.00 11.84 C +ATOM 206 C ILE A 13 44.252 -87.049 -0.796 1.00 10.55 C +ATOM 207 O ILE A 13 44.726 -86.082 -0.206 1.00 11.92 O +ATOM 208 CB ILE A 13 44.610 -86.744 -3.234 1.00 14.86 C +ATOM 209 CG1 ILE A 13 44.005 -86.044 -4.455 1.00 14.87 C +ATOM 210 CG2 ILE A 13 45.110 -88.136 -3.634 1.00 17.08 C +ATOM 211 CD1 ILE A 13 44.995 -86.071 -5.623 1.00 16.46 C +ATOM 212 H ILE A 13 43.077 -84.791 -2.022 1.00 0.00 H +ATOM 213 HA ILE A 13 42.931 -87.747 -2.315 1.00 0.00 H +ATOM 214 HB ILE A 13 45.444 -86.158 -2.867 1.00 0.00 H +ATOM 215 HG12 ILE A 13 43.094 -86.545 -4.744 1.00 0.00 H +ATOM 216 HG13 ILE A 13 43.787 -85.016 -4.203 1.00 0.00 H +ATOM 217 HG21 ILE A 13 46.001 -88.040 -4.236 1.00 0.00 H +ATOM 218 HG22 ILE A 13 44.345 -88.644 -4.202 1.00 0.00 H +ATOM 219 HG23 ILE A 13 45.336 -88.707 -2.745 1.00 0.00 H +ATOM 220 HD11 ILE A 13 45.058 -87.073 -6.020 1.00 0.00 H +ATOM 221 HD12 ILE A 13 45.970 -85.759 -5.275 1.00 0.00 H +ATOM 222 HD13 ILE A 13 44.657 -85.397 -6.397 1.00 0.00 H +ATOM 223 N THR A 14 44.351 -88.301 -0.337 1.00 9.39 N +ATOM 224 CA THR A 14 45.044 -88.600 0.920 1.00 9.63 C +ATOM 225 C THR A 14 46.395 -89.227 0.597 1.00 11.20 C +ATOM 226 O THR A 14 46.476 -90.137 -0.229 1.00 11.63 O +ATOM 227 CB THR A 14 44.211 -89.569 1.767 1.00 10.38 C +ATOM 228 OG1 THR A 14 42.944 -88.988 2.039 1.00 16.30 O +ATOM 229 CG2 THR A 14 44.933 -89.849 3.085 1.00 11.66 C +ATOM 230 H THR A 14 43.971 -89.039 -0.846 1.00 0.00 H +ATOM 231 HA THR A 14 45.200 -87.685 1.478 1.00 0.00 H +ATOM 232 HB THR A 14 44.079 -90.497 1.235 1.00 0.00 H +ATOM 233 HG1 THR A 14 42.307 -89.368 1.430 1.00 0.00 H +ATOM 234 HG21 THR A 14 45.335 -88.928 3.482 1.00 0.00 H +ATOM 235 HG22 THR A 14 45.736 -90.547 2.909 1.00 0.00 H +ATOM 236 HG23 THR A 14 44.237 -90.273 3.793 1.00 0.00 H +ATOM 237 N LEU A 15 47.460 -88.734 1.234 1.00 8.29 N +ATOM 238 CA LEU A 15 48.810 -89.256 0.981 1.00 9.03 C +ATOM 239 C LEU A 15 49.485 -89.650 2.288 1.00 8.59 C +ATOM 240 O LEU A 15 49.257 -89.025 3.322 1.00 7.79 O +ATOM 241 CB LEU A 15 49.658 -88.179 0.295 1.00 11.08 C +ATOM 242 CG LEU A 15 49.000 -87.738 -1.020 1.00 15.79 C +ATOM 243 CD1 LEU A 15 49.735 -86.506 -1.557 1.00 15.88 C +ATOM 244 CD2 LEU A 15 49.071 -88.867 -2.059 1.00 15.27 C +ATOM 245 H LEU A 15 47.340 -88.006 1.879 1.00 0.00 H +ATOM 246 HA LEU A 15 48.753 -90.118 0.333 1.00 0.00 H +ATOM 247 HB2 LEU A 15 49.750 -87.329 0.950 1.00 0.00 H +ATOM 248 HB3 LEU A 15 50.640 -88.575 0.089 1.00 0.00 H +ATOM 249 HG LEU A 15 47.966 -87.481 -0.833 1.00 0.00 H +ATOM 250 HD11 LEU A 15 49.321 -86.229 -2.515 1.00 0.00 H +ATOM 251 HD12 LEU A 15 50.784 -86.734 -1.671 1.00 0.00 H +ATOM 252 HD13 LEU A 15 49.618 -85.686 -0.864 1.00 0.00 H +ATOM 253 HD21 LEU A 15 48.933 -88.457 -3.050 1.00 0.00 H +ATOM 254 HD22 LEU A 15 48.293 -89.589 -1.863 1.00 0.00 H +ATOM 255 HD23 LEU A 15 50.035 -89.352 -2.005 1.00 0.00 H +ATOM 256 N GLU A 16 50.374 -90.644 2.224 1.00 11.04 N +ATOM 257 CA GLU A 16 51.140 -91.052 3.405 1.00 11.50 C +ATOM 258 C GLU A 16 52.520 -90.425 3.258 1.00 10.13 C +ATOM 259 O GLU A 16 53.202 -90.646 2.257 1.00 9.83 O +ATOM 260 CB GLU A 16 51.250 -92.578 3.497 1.00 17.22 C +ATOM 261 CG GLU A 16 52.047 -92.962 4.746 1.00 23.33 C +ATOM 262 CD GLU A 16 52.161 -94.479 4.845 1.00 26.99 C +ATOM 263 OE1 GLU A 16 51.797 -95.145 3.889 1.00 28.86 O +ATOM 264 OE2 GLU A 16 52.608 -94.954 5.876 1.00 28.90 O +ATOM 265 H GLU A 16 50.554 -91.068 1.358 1.00 0.00 H +ATOM 266 HA GLU A 16 50.661 -90.653 4.291 1.00 0.00 H +ATOM 267 HB2 GLU A 16 50.263 -93.008 3.553 1.00 0.00 H +ATOM 268 HB3 GLU A 16 51.756 -92.954 2.621 1.00 0.00 H +ATOM 269 HG2 GLU A 16 53.037 -92.532 4.688 1.00 0.00 H +ATOM 270 HG3 GLU A 16 51.543 -92.584 5.622 1.00 0.00 H +ATOM 271 N VAL A 17 52.923 -89.619 4.239 1.00 8.99 N +ATOM 272 CA VAL A 17 54.219 -88.941 4.178 1.00 8.85 C +ATOM 273 C VAL A 17 54.912 -88.921 5.532 1.00 8.04 C +ATOM 274 O VAL A 17 54.307 -89.185 6.570 1.00 8.99 O +ATOM 275 CB VAL A 17 54.018 -87.496 3.722 1.00 9.78 C +ATOM 276 CG1 VAL A 17 53.424 -87.466 2.313 1.00 12.05 C +ATOM 277 CG2 VAL A 17 53.068 -86.797 4.697 1.00 10.54 C +ATOM 278 H VAL A 17 52.343 -89.474 5.015 1.00 0.00 H +ATOM 279 HA VAL A 17 54.858 -89.442 3.464 1.00 0.00 H +ATOM 280 HB VAL A 17 54.971 -86.986 3.720 1.00 0.00 H +ATOM 281 HG11 VAL A 17 53.528 -86.474 1.900 1.00 0.00 H +ATOM 282 HG12 VAL A 17 52.378 -87.730 2.357 1.00 0.00 H +ATOM 283 HG13 VAL A 17 53.948 -88.173 1.687 1.00 0.00 H +ATOM 284 HG21 VAL A 17 52.163 -87.377 4.798 1.00 0.00 H +ATOM 285 HG22 VAL A 17 52.826 -85.815 4.319 1.00 0.00 H +ATOM 286 HG23 VAL A 17 53.545 -86.703 5.661 1.00 0.00 H +ATOM 287 N GLU A 18 56.188 -88.548 5.494 1.00 7.29 N +ATOM 288 CA GLU A 18 57.003 -88.414 6.700 1.00 7.08 C +ATOM 289 C GLU A 18 57.445 -86.949 6.787 1.00 6.45 C +ATOM 290 O GLU A 18 57.570 -86.302 5.748 1.00 5.28 O +ATOM 291 CB GLU A 18 58.229 -89.328 6.615 1.00 10.28 C +ATOM 292 CG GLU A 18 57.788 -90.794 6.663 1.00 12.65 C +ATOM 293 CD GLU A 18 57.447 -91.191 8.095 1.00 14.15 C +ATOM 294 OE1 GLU A 18 58.365 -91.493 8.841 1.00 14.33 O +ATOM 295 OE2 GLU A 18 56.273 -91.188 8.426 1.00 18.17 O +ATOM 296 H GLU A 18 56.588 -88.321 4.624 1.00 0.00 H +ATOM 297 HA GLU A 18 56.405 -88.676 7.556 1.00 0.00 H +ATOM 298 HB2 GLU A 18 58.754 -89.143 5.688 1.00 0.00 H +ATOM 299 HB3 GLU A 18 58.887 -89.120 7.444 1.00 0.00 H +ATOM 300 HG2 GLU A 18 56.917 -90.928 6.037 1.00 0.00 H +ATOM 301 HG3 GLU A 18 58.589 -91.420 6.299 1.00 0.00 H +ATOM 302 N PRO A 19 57.677 -86.380 7.952 1.00 7.24 N +ATOM 303 CA PRO A 19 58.089 -84.957 8.021 1.00 7.07 C +ATOM 304 C PRO A 19 59.370 -84.676 7.239 1.00 6.65 C +ATOM 305 O PRO A 19 59.620 -83.540 6.830 1.00 6.37 O +ATOM 306 CB PRO A 19 58.270 -84.651 9.523 1.00 7.61 C +ATOM 307 CG PRO A 19 57.518 -85.750 10.218 1.00 8.16 C +ATOM 308 CD PRO A 19 57.584 -86.977 9.295 1.00 7.49 C +ATOM 309 HA PRO A 19 57.290 -84.336 7.638 1.00 0.00 H +ATOM 310 HB2 PRO A 19 59.319 -84.680 9.795 1.00 0.00 H +ATOM 311 HB3 PRO A 19 57.843 -83.690 9.774 1.00 0.00 H +ATOM 312 HG2 PRO A 19 57.958 -85.980 11.179 1.00 0.00 H +ATOM 313 HG3 PRO A 19 56.484 -85.463 10.346 1.00 0.00 H +ATOM 314 HD2 PRO A 19 58.466 -87.574 9.487 1.00 0.00 H +ATOM 315 HD3 PRO A 19 56.685 -87.559 9.383 1.00 0.00 H +ATOM 316 N SER A 20 60.187 -85.712 7.048 1.00 6.80 N +ATOM 317 CA SER A 20 61.451 -85.564 6.330 1.00 6.28 C +ATOM 318 C SER A 20 61.270 -85.685 4.821 1.00 8.45 C +ATOM 319 O SER A 20 62.234 -85.527 4.071 1.00 7.26 O +ATOM 320 CB SER A 20 62.453 -86.613 6.805 1.00 8.57 C +ATOM 321 OG SER A 20 61.845 -87.898 6.771 1.00 11.13 O +ATOM 322 H SER A 20 59.941 -86.591 7.407 1.00 0.00 H +ATOM 323 HA SER A 20 61.858 -84.586 6.546 1.00 0.00 H +ATOM 324 HB2 SER A 20 63.312 -86.609 6.154 1.00 0.00 H +ATOM 325 HB3 SER A 20 62.768 -86.375 7.812 1.00 0.00 H +ATOM 326 HG SER A 20 61.228 -87.914 6.036 1.00 0.00 H +ATOM 327 N ASP A 21 60.047 -85.937 4.359 1.00 7.50 N +ATOM 328 CA ASP A 21 59.812 -86.033 2.925 1.00 7.70 C +ATOM 329 C ASP A 21 59.947 -84.642 2.335 1.00 7.08 C +ATOM 330 O ASP A 21 59.531 -83.638 2.928 1.00 8.11 O +ATOM 331 CB ASP A 21 58.408 -86.587 2.651 1.00 11.00 C +ATOM 332 CG ASP A 21 58.379 -88.099 2.862 1.00 15.32 C +ATOM 333 OD1 ASP A 21 59.437 -88.705 2.841 1.00 18.03 O +ATOM 334 OD2 ASP A 21 57.295 -88.629 3.042 1.00 14.36 O +ATOM 335 H ASP A 21 59.286 -86.018 4.972 1.00 0.00 H +ATOM 336 HA ASP A 21 60.549 -86.689 2.487 1.00 0.00 H +ATOM 337 HB2 ASP A 21 57.706 -86.124 3.330 1.00 0.00 H +ATOM 338 HB3 ASP A 21 58.125 -86.359 1.634 1.00 0.00 H +ATOM 339 N THR A 22 60.512 -84.612 1.127 1.00 5.37 N +ATOM 340 CA THR A 22 60.687 -83.370 0.399 1.00 6.01 C +ATOM 341 C THR A 22 59.429 -83.053 -0.395 1.00 8.01 C +ATOM 342 O THR A 22 58.653 -83.940 -0.732 1.00 8.11 O +ATOM 343 CB THR A 22 61.855 -83.462 -0.577 1.00 8.92 C +ATOM 344 OG1 THR A 22 61.591 -84.474 -1.537 1.00 10.22 O +ATOM 345 CG2 THR A 22 63.161 -83.776 0.155 1.00 9.65 C +ATOM 346 H THR A 22 60.799 -85.451 0.712 1.00 0.00 H +ATOM 347 HA THR A 22 60.878 -82.576 1.087 1.00 0.00 H +ATOM 348 HB THR A 22 61.957 -82.511 -1.075 1.00 0.00 H +ATOM 349 HG1 THR A 22 61.151 -85.200 -1.089 1.00 0.00 H +ATOM 350 HG21 THR A 22 63.419 -82.950 0.801 1.00 0.00 H +ATOM 351 HG22 THR A 22 63.950 -83.928 -0.567 1.00 0.00 H +ATOM 352 HG23 THR A 22 63.036 -84.671 0.746 1.00 0.00 H +ATOM 353 N ILE A 23 59.257 -81.785 -0.712 1.00 8.32 N +ATOM 354 CA ILE A 23 58.114 -81.350 -1.506 1.00 9.92 C +ATOM 355 C ILE A 23 58.172 -82.016 -2.883 1.00 10.01 C +ATOM 356 O ILE A 23 57.149 -82.450 -3.407 1.00 8.71 O +ATOM 357 CB ILE A 23 58.128 -79.824 -1.612 1.00 10.78 C +ATOM 358 CG1 ILE A 23 57.903 -79.190 -0.227 1.00 11.38 C +ATOM 359 CG2 ILE A 23 57.060 -79.347 -2.599 1.00 10.90 C +ATOM 360 CD1 ILE A 23 56.587 -79.657 0.398 1.00 12.30 C +ATOM 361 H ILE A 23 59.923 -81.123 -0.415 1.00 0.00 H +ATOM 362 HA ILE A 23 57.203 -81.671 -1.034 1.00 0.00 H +ATOM 363 HB ILE A 23 59.091 -79.521 -1.972 1.00 0.00 H +ATOM 364 HG12 ILE A 23 58.720 -79.469 0.413 1.00 0.00 H +ATOM 365 HG13 ILE A 23 57.885 -78.115 -0.319 1.00 0.00 H +ATOM 366 HG21 ILE A 23 57.356 -79.608 -3.604 1.00 0.00 H +ATOM 367 HG22 ILE A 23 56.952 -78.276 -2.522 1.00 0.00 H +ATOM 368 HG23 ILE A 23 56.118 -79.821 -2.366 1.00 0.00 H +ATOM 369 HD11 ILE A 23 56.749 -80.595 0.901 1.00 0.00 H +ATOM 370 HD12 ILE A 23 55.836 -79.781 -0.367 1.00 0.00 H +ATOM 371 HD13 ILE A 23 56.254 -78.924 1.115 1.00 0.00 H +ATOM 372 N GLU A 24 59.374 -82.123 -3.454 1.00 9.54 N +ATOM 373 CA GLU A 24 59.531 -82.781 -4.753 1.00 11.81 C +ATOM 374 C GLU A 24 59.048 -84.224 -4.633 1.00 11.14 C +ATOM 375 O GLU A 24 58.428 -84.756 -5.550 1.00 10.62 O +ATOM 376 CB GLU A 24 60.998 -82.754 -5.194 1.00 19.24 C +ATOM 377 CG GLU A 24 61.145 -83.431 -6.560 1.00 27.76 C +ATOM 378 CD GLU A 24 62.600 -83.372 -7.015 1.00 32.92 C +ATOM 379 OE1 GLU A 24 63.436 -82.989 -6.213 1.00 34.80 O +ATOM 380 OE2 GLU A 24 62.856 -83.711 -8.158 1.00 36.51 O +ATOM 381 H GLU A 24 60.164 -81.782 -2.985 1.00 0.00 H +ATOM 382 HA GLU A 24 58.918 -82.264 -5.477 1.00 0.00 H +ATOM 383 HB2 GLU A 24 61.334 -81.732 -5.260 1.00 0.00 H +ATOM 384 HB3 GLU A 24 61.599 -83.282 -4.469 1.00 0.00 H +ATOM 385 HG2 GLU A 24 60.837 -84.463 -6.487 1.00 0.00 H +ATOM 386 HG3 GLU A 24 60.525 -82.921 -7.282 1.00 0.00 H +ATOM 387 N ASN A 25 59.337 -84.850 -3.496 1.00 9.43 N +ATOM 388 CA ASN A 25 58.911 -86.234 -3.292 1.00 10.96 C +ATOM 389 C ASN A 25 57.386 -86.285 -3.228 1.00 9.68 C +ATOM 390 O ASN A 25 56.766 -87.191 -3.779 1.00 9.33 O +ATOM 391 CB ASN A 25 59.498 -86.805 -2.001 1.00 16.78 C +ATOM 392 CG ASN A 25 61.000 -87.004 -2.160 1.00 22.31 C +ATOM 393 OD1 ASN A 25 61.627 -86.358 -3.000 1.00 25.66 O +ATOM 394 ND2 ASN A 25 61.616 -87.871 -1.408 1.00 24.70 N +ATOM 395 H ASN A 25 59.841 -84.377 -2.792 1.00 0.00 H +ATOM 396 HA ASN A 25 59.243 -86.829 -4.129 1.00 0.00 H +ATOM 397 HB2 ASN A 25 59.302 -86.123 -1.190 1.00 0.00 H +ATOM 398 HB3 ASN A 25 59.031 -87.758 -1.799 1.00 0.00 H +ATOM 399 HD21 ASN A 25 61.112 -88.390 -0.749 1.00 0.00 H +ATOM 400 HD22 ASN A 25 62.583 -88.003 -1.501 1.00 0.00 H +ATOM 401 N VAL A 26 56.789 -85.296 -2.564 1.00 6.52 N +ATOM 402 CA VAL A 26 55.334 -85.235 -2.454 1.00 5.53 C +ATOM 403 C VAL A 26 54.715 -85.072 -3.843 1.00 4.42 C +ATOM 404 O VAL A 26 53.737 -85.746 -4.169 1.00 3.40 O +ATOM 405 CB VAL A 26 54.897 -84.091 -1.536 1.00 3.86 C +ATOM 406 CG1 VAL A 26 53.375 -83.936 -1.589 1.00 7.25 C +ATOM 407 CG2 VAL A 26 55.340 -84.380 -0.100 1.00 8.12 C +ATOM 408 H VAL A 26 57.337 -84.594 -2.150 1.00 0.00 H +ATOM 409 HA VAL A 26 54.962 -86.175 -2.077 1.00 0.00 H +ATOM 410 HB VAL A 26 55.356 -83.172 -1.873 1.00 0.00 H +ATOM 411 HG11 VAL A 26 53.050 -83.298 -0.781 1.00 0.00 H +ATOM 412 HG12 VAL A 26 52.911 -84.907 -1.491 1.00 0.00 H +ATOM 413 HG13 VAL A 26 53.090 -83.495 -2.533 1.00 0.00 H +ATOM 414 HG21 VAL A 26 54.696 -85.132 0.331 1.00 0.00 H +ATOM 415 HG22 VAL A 26 55.279 -83.475 0.484 1.00 0.00 H +ATOM 416 HG23 VAL A 26 56.359 -84.738 -0.103 1.00 0.00 H +ATOM 417 N LYS A 27 55.293 -84.192 -4.675 1.00 2.64 N +ATOM 418 CA LYS A 27 54.785 -83.986 -6.028 1.00 4.14 C +ATOM 419 C LYS A 27 54.855 -85.302 -6.798 1.00 5.58 C +ATOM 420 O LYS A 27 53.959 -85.631 -7.568 1.00 4.11 O +ATOM 421 CB LYS A 27 55.641 -82.974 -6.793 1.00 3.97 C +ATOM 422 CG LYS A 27 55.491 -81.538 -6.245 1.00 7.45 C +ATOM 423 CD LYS A 27 55.571 -80.548 -7.429 1.00 9.02 C +ATOM 424 CE LYS A 27 55.927 -79.142 -6.927 1.00 12.90 C +ATOM 425 NZ LYS A 27 54.840 -78.641 -6.039 1.00 15.47 N +ATOM 426 H LYS A 27 56.074 -83.685 -4.383 1.00 0.00 H +ATOM 427 HA LYS A 27 53.764 -83.641 -5.989 1.00 0.00 H +ATOM 428 HB2 LYS A 27 56.678 -83.272 -6.734 1.00 0.00 H +ATOM 429 HB3 LYS A 27 55.332 -82.999 -7.830 1.00 0.00 H +ATOM 430 HG2 LYS A 27 54.539 -81.393 -5.761 1.00 0.00 H +ATOM 431 HG3 LYS A 27 56.310 -81.282 -5.584 1.00 0.00 H +ATOM 432 HD2 LYS A 27 56.327 -80.876 -8.128 1.00 0.00 H +ATOM 433 HD3 LYS A 27 54.619 -80.514 -7.925 1.00 0.00 H +ATOM 434 HE2 LYS A 27 56.856 -79.180 -6.376 1.00 0.00 H +ATOM 435 HE3 LYS A 27 56.038 -78.477 -7.770 1.00 0.00 H +ATOM 436 HZ1 LYS A 27 55.186 -77.830 -5.490 1.00 0.00 H +ATOM 437 HZ2 LYS A 27 54.546 -79.400 -5.391 1.00 0.00 H +ATOM 438 HZ3 LYS A 27 54.029 -78.345 -6.618 1.00 0.00 H +ATOM 439 N ALA A 28 55.945 -86.037 -6.589 1.00 6.61 N +ATOM 440 CA ALA A 28 56.136 -87.305 -7.282 1.00 7.74 C +ATOM 441 C ALA A 28 55.038 -88.289 -6.898 1.00 9.17 C +ATOM 442 O ALA A 28 54.548 -89.043 -7.738 1.00 11.45 O +ATOM 443 CB ALA A 28 57.516 -87.891 -6.972 1.00 7.68 C +ATOM 444 H ALA A 28 56.635 -85.716 -5.972 1.00 0.00 H +ATOM 445 HA ALA A 28 56.072 -87.124 -8.346 1.00 0.00 H +ATOM 446 HB1 ALA A 28 58.279 -87.177 -7.242 1.00 0.00 H +ATOM 447 HB2 ALA A 28 57.657 -88.800 -7.539 1.00 0.00 H +ATOM 448 HB3 ALA A 28 57.585 -88.110 -5.917 1.00 0.00 H +ATOM 449 N LYS A 29 54.641 -88.265 -5.635 1.00 8.96 N +ATOM 450 CA LYS A 29 53.581 -89.149 -5.169 1.00 7.90 C +ATOM 451 C LYS A 29 52.260 -88.775 -5.847 1.00 6.92 C +ATOM 452 O LYS A 29 51.498 -89.648 -6.252 1.00 6.87 O +ATOM 453 CB LYS A 29 53.430 -89.039 -3.651 1.00 10.28 C +ATOM 454 CG LYS A 29 54.645 -89.666 -2.964 1.00 14.94 C +ATOM 455 CD LYS A 29 54.483 -89.550 -1.443 1.00 19.69 C +ATOM 456 CE LYS A 29 55.694 -90.174 -0.721 1.00 22.63 C +ATOM 457 NZ LYS A 29 55.371 -91.577 -0.335 1.00 24.98 N +ATOM 458 H LYS A 29 55.053 -87.630 -5.011 1.00 0.00 H +ATOM 459 HA LYS A 29 53.832 -90.165 -5.432 1.00 0.00 H +ATOM 460 HB2 LYS A 29 53.352 -87.999 -3.371 1.00 0.00 H +ATOM 461 HB3 LYS A 29 52.536 -89.560 -3.344 1.00 0.00 H +ATOM 462 HG2 LYS A 29 54.721 -90.707 -3.242 1.00 0.00 H +ATOM 463 HG3 LYS A 29 55.540 -89.144 -3.268 1.00 0.00 H +ATOM 464 HD2 LYS A 29 54.399 -88.505 -1.175 1.00 0.00 H +ATOM 465 HD3 LYS A 29 53.584 -90.067 -1.141 1.00 0.00 H +ATOM 466 HE2 LYS A 29 56.560 -90.172 -1.369 1.00 0.00 H +ATOM 467 HE3 LYS A 29 55.916 -89.600 0.169 1.00 0.00 H +ATOM 468 HZ1 LYS A 29 54.450 -91.602 0.147 1.00 0.00 H +ATOM 469 HZ2 LYS A 29 56.108 -91.938 0.305 1.00 0.00 H +ATOM 470 HZ3 LYS A 29 55.329 -92.171 -1.187 1.00 0.00 H +ATOM 471 N ILE A 30 52.022 -87.464 -6.015 1.00 4.57 N +ATOM 472 CA ILE A 30 50.817 -86.979 -6.696 1.00 5.58 C +ATOM 473 C ILE A 30 50.844 -87.416 -8.164 1.00 7.26 C +ATOM 474 O ILE A 30 49.817 -87.804 -8.711 1.00 9.46 O +ATOM 475 CB ILE A 30 50.698 -85.456 -6.567 1.00 5.36 C +ATOM 476 CG1 ILE A 30 50.366 -85.134 -5.099 1.00 2.94 C +ATOM 477 CG2 ILE A 30 49.581 -84.947 -7.495 1.00 2.78 C +ATOM 478 CD1 ILE A 30 50.199 -83.627 -4.894 1.00 2.00 C +ATOM 479 H ILE A 30 52.683 -86.814 -5.695 1.00 0.00 H +ATOM 480 HA ILE A 30 49.936 -87.428 -6.250 1.00 0.00 H +ATOM 481 HB ILE A 30 51.638 -84.997 -6.835 1.00 0.00 H +ATOM 482 HG12 ILE A 30 49.447 -85.631 -4.825 1.00 0.00 H +ATOM 483 HG13 ILE A 30 51.171 -85.492 -4.474 1.00 0.00 H +ATOM 484 HG21 ILE A 30 49.901 -85.029 -8.524 1.00 0.00 H +ATOM 485 HG22 ILE A 30 49.358 -83.915 -7.276 1.00 0.00 H +ATOM 486 HG23 ILE A 30 48.693 -85.544 -7.349 1.00 0.00 H +ATOM 487 HD11 ILE A 30 49.193 -83.339 -5.171 1.00 0.00 H +ATOM 488 HD12 ILE A 30 50.910 -83.095 -5.508 1.00 0.00 H +ATOM 489 HD13 ILE A 30 50.367 -83.386 -3.856 1.00 0.00 H +ATOM 490 N GLN A 31 52.013 -87.359 -8.797 1.00 7.06 N +ATOM 491 CA GLN A 31 52.134 -87.762 -10.201 1.00 8.67 C +ATOM 492 C GLN A 31 51.726 -89.222 -10.343 1.00 10.90 C +ATOM 493 O GLN A 31 51.015 -89.601 -11.275 1.00 9.63 O +ATOM 494 CB GLN A 31 53.596 -87.604 -10.640 1.00 9.12 C +ATOM 495 CG GLN A 31 53.766 -88.056 -12.095 1.00 10.76 C +ATOM 496 CD GLN A 31 55.213 -87.861 -12.533 1.00 13.78 C +ATOM 497 OE1 GLN A 31 56.052 -87.437 -11.737 1.00 14.48 O +ATOM 498 NE2 GLN A 31 55.558 -88.147 -13.759 1.00 14.76 N +ATOM 499 H GLN A 31 52.810 -87.041 -8.324 1.00 0.00 H +ATOM 500 HA GLN A 31 51.496 -87.140 -10.809 1.00 0.00 H +ATOM 501 HB2 GLN A 31 53.882 -86.564 -10.561 1.00 0.00 H +ATOM 502 HB3 GLN A 31 54.225 -88.200 -9.998 1.00 0.00 H +ATOM 503 HG2 GLN A 31 53.509 -89.102 -12.182 1.00 0.00 H +ATOM 504 HG3 GLN A 31 53.119 -87.473 -12.733 1.00 0.00 H +ATOM 505 HE21 GLN A 31 54.889 -88.484 -14.390 1.00 0.00 H +ATOM 506 HE22 GLN A 31 56.486 -88.022 -14.048 1.00 0.00 H +ATOM 507 N ASP A 32 52.206 -90.025 -9.422 1.00 10.93 N +ATOM 508 CA ASP A 32 51.912 -91.448 -9.458 1.00 14.01 C +ATOM 509 C ASP A 32 50.406 -91.692 -9.363 1.00 14.04 C +ATOM 510 O ASP A 32 49.871 -92.587 -10.018 1.00 13.39 O +ATOM 511 CB ASP A 32 52.624 -92.150 -8.297 1.00 18.01 C +ATOM 512 CG ASP A 32 52.369 -93.655 -8.343 1.00 24.33 C +ATOM 513 OD1 ASP A 32 51.410 -94.059 -8.979 1.00 26.29 O +ATOM 514 OD2 ASP A 32 53.141 -94.383 -7.741 1.00 25.17 O +ATOM 515 H ASP A 32 52.790 -89.654 -8.722 1.00 0.00 H +ATOM 516 HA ASP A 32 52.276 -91.858 -10.388 1.00 0.00 H +ATOM 517 HB2 ASP A 32 53.686 -91.966 -8.369 1.00 0.00 H +ATOM 518 HB3 ASP A 32 52.256 -91.755 -7.362 1.00 0.00 H +ATOM 519 N LYS A 33 49.738 -90.923 -8.508 1.00 14.22 N +ATOM 520 CA LYS A 33 48.301 -91.093 -8.288 1.00 14.00 C +ATOM 521 C LYS A 33 47.412 -90.414 -9.345 1.00 12.37 C +ATOM 522 O LYS A 33 46.358 -90.950 -9.687 1.00 12.17 O +ATOM 523 CB LYS A 33 47.914 -90.522 -6.920 1.00 18.62 C +ATOM 524 CG LYS A 33 48.757 -91.166 -5.788 1.00 24.00 C +ATOM 525 CD LYS A 33 47.852 -91.544 -4.608 1.00 27.61 C +ATOM 526 CE LYS A 33 48.708 -92.050 -3.447 1.00 27.64 C +ATOM 527 NZ LYS A 33 47.830 -92.372 -2.287 1.00 30.06 N +ATOM 528 H LYS A 33 50.226 -90.254 -7.985 1.00 0.00 H +ATOM 529 HA LYS A 33 48.074 -92.146 -8.306 1.00 0.00 H +ATOM 530 HB2 LYS A 33 48.081 -89.454 -6.962 1.00 0.00 H +ATOM 531 HB3 LYS A 33 46.865 -90.706 -6.746 1.00 0.00 H +ATOM 532 HG2 LYS A 33 49.253 -92.056 -6.152 1.00 0.00 H +ATOM 533 HG3 LYS A 33 49.498 -90.462 -5.446 1.00 0.00 H +ATOM 534 HD2 LYS A 33 47.291 -90.676 -4.293 1.00 0.00 H +ATOM 535 HD3 LYS A 33 47.170 -92.322 -4.918 1.00 0.00 H +ATOM 536 HE2 LYS A 33 49.242 -92.937 -3.753 1.00 0.00 H +ATOM 537 HE3 LYS A 33 49.414 -91.285 -3.163 1.00 0.00 H +ATOM 538 HZ1 LYS A 33 47.010 -92.921 -2.615 1.00 0.00 H +ATOM 539 HZ2 LYS A 33 47.503 -91.489 -1.844 1.00 0.00 H +ATOM 540 HZ3 LYS A 33 48.363 -92.933 -1.593 1.00 0.00 H +ATOM 541 N GLU A 34 47.771 -89.202 -9.789 1.00 10.11 N +ATOM 542 CA GLU A 34 46.905 -88.441 -10.719 1.00 10.07 C +ATOM 543 C GLU A 34 47.431 -88.271 -12.154 1.00 9.32 C +ATOM 544 O GLU A 34 46.667 -87.933 -13.058 1.00 11.61 O +ATOM 545 CB GLU A 34 46.651 -87.066 -10.085 1.00 14.77 C +ATOM 546 CG GLU A 34 45.839 -87.258 -8.796 1.00 18.75 C +ATOM 547 CD GLU A 34 44.414 -87.693 -9.123 1.00 22.28 C +ATOM 548 OE1 GLU A 34 43.993 -87.476 -10.247 1.00 21.95 O +ATOM 549 OE2 GLU A 34 43.766 -88.239 -8.245 1.00 25.19 O +ATOM 550 H GLU A 34 48.581 -88.779 -9.428 1.00 0.00 H +ATOM 551 HA GLU A 34 45.950 -88.939 -10.788 1.00 0.00 H +ATOM 552 HB2 GLU A 34 47.601 -86.608 -9.843 1.00 0.00 H +ATOM 553 HB3 GLU A 34 46.119 -86.447 -10.789 1.00 0.00 H +ATOM 554 HG2 GLU A 34 46.334 -88.042 -8.242 1.00 0.00 H +ATOM 555 HG3 GLU A 34 45.822 -86.338 -8.230 1.00 0.00 H +ATOM 556 N GLY A 35 48.715 -88.537 -12.367 1.00 7.22 N +ATOM 557 CA GLY A 35 49.293 -88.440 -13.713 1.00 6.29 C +ATOM 558 C GLY A 35 49.681 -87.007 -14.100 1.00 6.93 C +ATOM 559 O GLY A 35 49.981 -86.726 -15.260 1.00 7.41 O +ATOM 560 H GLY A 35 49.287 -88.825 -11.622 1.00 0.00 H +ATOM 561 HA2 GLY A 35 50.174 -89.062 -13.752 1.00 0.00 H +ATOM 562 HA3 GLY A 35 48.573 -88.799 -14.436 1.00 0.00 H +ATOM 563 N ILE A 36 49.665 -86.114 -13.122 1.00 5.86 N +ATOM 564 CA ILE A 36 50.010 -84.710 -13.367 1.00 6.07 C +ATOM 565 C ILE A 36 51.535 -84.521 -13.253 1.00 6.36 C +ATOM 566 O ILE A 36 52.087 -84.732 -12.172 1.00 6.18 O +ATOM 567 CB ILE A 36 49.324 -83.832 -12.311 1.00 7.47 C +ATOM 568 CG1 ILE A 36 47.812 -84.153 -12.237 1.00 8.52 C +ATOM 569 CG2 ILE A 36 49.507 -82.353 -12.685 1.00 7.36 C +ATOM 570 CD1 ILE A 36 47.271 -83.774 -10.854 1.00 9.49 C +ATOM 571 H ILE A 36 49.401 -86.395 -12.216 1.00 0.00 H +ATOM 572 HA ILE A 36 49.657 -84.417 -14.337 1.00 0.00 H +ATOM 573 HB ILE A 36 49.782 -84.018 -11.349 1.00 0.00 H +ATOM 574 HG12 ILE A 36 47.282 -83.593 -12.995 1.00 0.00 H +ATOM 575 HG13 ILE A 36 47.650 -85.207 -12.399 1.00 0.00 H +ATOM 576 HG21 ILE A 36 48.852 -82.110 -13.509 1.00 0.00 H +ATOM 577 HG22 ILE A 36 50.530 -82.170 -12.979 1.00 0.00 H +ATOM 578 HG23 ILE A 36 49.258 -81.736 -11.839 1.00 0.00 H +ATOM 579 HD11 ILE A 36 47.831 -84.293 -10.091 1.00 0.00 H +ATOM 580 HD12 ILE A 36 46.229 -84.052 -10.787 1.00 0.00 H +ATOM 581 HD13 ILE A 36 47.368 -82.708 -10.709 1.00 0.00 H +ATOM 582 N PRO A 37 52.243 -84.132 -14.303 1.00 8.65 N +ATOM 583 CA PRO A 37 53.724 -83.939 -14.205 1.00 9.18 C +ATOM 584 C PRO A 37 54.106 -82.886 -13.132 1.00 9.85 C +ATOM 585 O PRO A 37 53.488 -81.824 -13.067 1.00 8.51 O +ATOM 586 CB PRO A 37 54.154 -83.489 -15.614 1.00 11.42 C +ATOM 587 CG PRO A 37 53.024 -83.873 -16.520 1.00 9.27 C +ATOM 588 CD PRO A 37 51.752 -83.851 -15.667 1.00 8.33 C +ATOM 589 HA PRO A 37 54.163 -84.879 -13.961 1.00 0.00 H +ATOM 590 HB2 PRO A 37 54.304 -82.415 -15.637 1.00 0.00 H +ATOM 591 HB3 PRO A 37 55.060 -83.997 -15.913 1.00 0.00 H +ATOM 592 HG2 PRO A 37 52.943 -83.171 -17.341 1.00 0.00 H +ATOM 593 HG3 PRO A 37 53.179 -84.871 -16.905 1.00 0.00 H +ATOM 594 HD2 PRO A 37 51.275 -82.879 -15.701 1.00 0.00 H +ATOM 595 HD3 PRO A 37 51.079 -84.626 -15.994 1.00 0.00 H +ATOM 596 N PRO A 38 55.100 -83.157 -12.287 1.00 8.71 N +ATOM 597 CA PRO A 38 55.531 -82.201 -11.208 1.00 9.08 C +ATOM 598 C PRO A 38 55.765 -80.760 -11.691 1.00 9.28 C +ATOM 599 O PRO A 38 55.576 -79.822 -10.917 1.00 6.50 O +ATOM 600 CB PRO A 38 56.848 -82.796 -10.688 1.00 10.31 C +ATOM 601 CG PRO A 38 56.755 -84.256 -10.967 1.00 10.81 C +ATOM 602 CD PRO A 38 55.914 -84.399 -12.241 1.00 12.00 C +ATOM 603 HA PRO A 38 54.781 -82.163 -10.441 1.00 0.00 H +ATOM 604 HB2 PRO A 38 57.692 -82.366 -11.217 1.00 0.00 H +ATOM 605 HB3 PRO A 38 56.947 -82.624 -9.629 1.00 0.00 H +ATOM 606 HG2 PRO A 38 57.743 -84.675 -11.119 1.00 0.00 H +ATOM 607 HG3 PRO A 38 56.258 -84.760 -10.149 1.00 0.00 H +ATOM 608 HD2 PRO A 38 56.549 -84.470 -13.115 1.00 0.00 H +ATOM 609 HD3 PRO A 38 55.277 -85.264 -12.156 1.00 0.00 H +ATOM 610 N ASP A 39 56.197 -80.568 -12.927 1.00 11.20 N +ATOM 611 CA ASP A 39 56.465 -79.212 -13.411 1.00 14.96 C +ATOM 612 C ASP A 39 55.180 -78.412 -13.619 1.00 13.99 C +ATOM 613 O ASP A 39 55.223 -77.188 -13.739 1.00 13.75 O +ATOM 614 CB ASP A 39 57.291 -79.253 -14.701 1.00 24.16 C +ATOM 615 CG ASP A 39 58.713 -79.721 -14.403 1.00 31.06 C +ATOM 616 OD1 ASP A 39 59.164 -79.516 -13.288 1.00 35.55 O +ATOM 617 OD2 ASP A 39 59.329 -80.282 -15.295 1.00 34.22 O +ATOM 618 H ASP A 39 56.364 -81.342 -13.512 1.00 0.00 H +ATOM 619 HA ASP A 39 57.051 -78.718 -12.649 1.00 0.00 H +ATOM 620 HB2 ASP A 39 56.832 -79.935 -15.401 1.00 0.00 H +ATOM 621 HB3 ASP A 39 57.317 -78.247 -15.094 1.00 0.00 H +ATOM 622 N GLN A 40 54.038 -79.098 -13.673 1.00 11.60 N +ATOM 623 CA GLN A 40 52.752 -78.419 -13.882 1.00 10.76 C +ATOM 624 C GLN A 40 51.991 -78.233 -12.572 1.00 8.01 C +ATOM 625 O GLN A 40 50.862 -77.743 -12.568 1.00 8.96 O +ATOM 626 CB GLN A 40 51.881 -79.216 -14.855 1.00 11.14 C +ATOM 627 CG GLN A 40 52.490 -79.150 -16.252 1.00 14.85 C +ATOM 628 CD GLN A 40 51.593 -79.876 -17.249 1.00 16.11 C +ATOM 629 OE1 GLN A 40 50.899 -80.826 -16.885 1.00 20.52 O +ATOM 630 NE2 GLN A 40 51.563 -79.482 -18.492 1.00 18.16 N +ATOM 631 H GLN A 40 54.054 -80.071 -13.560 1.00 0.00 H +ATOM 632 HA GLN A 40 52.937 -77.441 -14.307 1.00 0.00 H +ATOM 633 HB2 GLN A 40 51.828 -80.243 -14.525 1.00 0.00 H +ATOM 634 HB3 GLN A 40 50.888 -78.795 -14.880 1.00 0.00 H +ATOM 635 HG2 GLN A 40 52.591 -78.113 -16.531 1.00 0.00 H +ATOM 636 HG3 GLN A 40 53.463 -79.615 -16.247 1.00 0.00 H +ATOM 637 HE21 GLN A 40 52.115 -78.724 -18.779 1.00 0.00 H +ATOM 638 HE22 GLN A 40 50.988 -79.943 -19.139 1.00 0.00 H +ATOM 639 N GLN A 41 52.594 -78.661 -11.469 1.00 6.52 N +ATOM 640 CA GLN A 41 51.939 -78.574 -10.158 1.00 3.87 C +ATOM 641 C GLN A 41 52.535 -77.506 -9.236 1.00 4.79 C +ATOM 642 O GLN A 41 53.752 -77.366 -9.117 1.00 6.34 O +ATOM 643 CB GLN A 41 52.064 -79.932 -9.460 1.00 4.20 C +ATOM 644 CG GLN A 41 51.118 -80.942 -10.099 1.00 3.20 C +ATOM 645 CD GLN A 41 51.210 -82.268 -9.350 1.00 4.89 C +ATOM 646 OE1 GLN A 41 50.841 -82.347 -8.180 1.00 5.21 O +ATOM 647 NE2 GLN A 41 51.686 -83.319 -9.960 1.00 7.13 N +ATOM 648 H GLN A 41 53.482 -79.070 -11.547 1.00 0.00 H +ATOM 649 HA GLN A 41 50.887 -78.365 -10.292 1.00 0.00 H +ATOM 650 HB2 GLN A 41 53.074 -80.287 -9.567 1.00 0.00 H +ATOM 651 HB3 GLN A 41 51.827 -79.831 -8.411 1.00 0.00 H +ATOM 652 HG2 GLN A 41 50.107 -80.569 -10.052 1.00 0.00 H +ATOM 653 HG3 GLN A 41 51.407 -81.105 -11.124 1.00 0.00 H +ATOM 654 HE21 GLN A 41 51.981 -83.252 -10.892 1.00 0.00 H +ATOM 655 HE22 GLN A 41 51.747 -84.174 -9.486 1.00 0.00 H +ATOM 656 N ARG A 42 51.636 -76.809 -8.532 1.00 5.73 N +ATOM 657 CA ARG A 42 52.011 -75.798 -7.540 1.00 6.97 C +ATOM 658 C ARG A 42 51.319 -76.144 -6.222 1.00 7.15 C +ATOM 659 O ARG A 42 50.099 -76.285 -6.182 1.00 7.33 O +ATOM 660 CB ARG A 42 51.592 -74.393 -7.975 1.00 13.23 C +ATOM 661 CG ARG A 42 52.486 -73.902 -9.109 1.00 21.27 C +ATOM 662 CD ARG A 42 52.043 -72.497 -9.522 1.00 26.14 C +ATOM 663 NE ARG A 42 52.879 -71.995 -10.608 1.00 32.26 N +ATOM 664 CZ ARG A 42 52.995 -70.691 -10.837 1.00 34.32 C +ATOM 665 NH1 ARG A 42 52.235 -69.846 -10.195 1.00 35.30 N +ATOM 666 NH2 ARG A 42 53.868 -70.254 -11.704 1.00 36.39 N +ATOM 667 H ARG A 42 50.686 -77.011 -8.657 1.00 0.00 H +ATOM 668 HA ARG A 42 53.076 -75.820 -7.392 1.00 0.00 H +ATOM 669 HB2 ARG A 42 50.579 -74.423 -8.327 1.00 0.00 H +ATOM 670 HB3 ARG A 42 51.666 -73.715 -7.139 1.00 0.00 H +ATOM 671 HG2 ARG A 42 53.512 -73.878 -8.776 1.00 0.00 H +ATOM 672 HG3 ARG A 42 52.392 -74.568 -9.953 1.00 0.00 H +ATOM 673 HD2 ARG A 42 51.015 -72.530 -9.851 1.00 0.00 H +ATOM 674 HD3 ARG A 42 52.122 -71.836 -8.670 1.00 0.00 H +ATOM 675 HE ARG A 42 53.363 -72.630 -11.176 1.00 0.00 H +ATOM 676 HH11 ARG A 42 51.565 -70.180 -9.531 1.00 0.00 H +ATOM 677 HH12 ARG A 42 52.323 -68.864 -10.365 1.00 0.00 H +ATOM 678 HH21 ARG A 42 54.450 -70.901 -12.196 1.00 0.00 H +ATOM 679 HH22 ARG A 42 53.954 -69.273 -11.875 1.00 0.00 H +ATOM 680 N LEU A 43 52.089 -76.299 -5.146 1.00 4.65 N +ATOM 681 CA LEU A 43 51.524 -76.652 -3.836 1.00 3.51 C +ATOM 682 C LEU A 43 51.523 -75.449 -2.903 1.00 5.56 C +ATOM 683 O LEU A 43 52.533 -74.765 -2.740 1.00 4.19 O +ATOM 684 CB LEU A 43 52.340 -77.803 -3.232 1.00 3.74 C +ATOM 685 CG LEU A 43 52.130 -79.114 -4.004 1.00 6.32 C +ATOM 686 CD1 LEU A 43 53.126 -80.151 -3.478 1.00 9.55 C +ATOM 687 CD2 LEU A 43 50.698 -79.639 -3.790 1.00 6.41 C +ATOM 688 H LEU A 43 53.059 -76.183 -5.235 1.00 0.00 H +ATOM 689 HA LEU A 43 50.503 -76.971 -3.963 1.00 0.00 H +ATOM 690 HB2 LEU A 43 53.390 -77.547 -3.240 1.00 0.00 H +ATOM 691 HB3 LEU A 43 52.005 -77.923 -2.214 1.00 0.00 H +ATOM 692 HG LEU A 43 52.305 -78.946 -5.058 1.00 0.00 H +ATOM 693 HD11 LEU A 43 52.955 -81.097 -3.971 1.00 0.00 H +ATOM 694 HD12 LEU A 43 52.992 -80.271 -2.413 1.00 0.00 H +ATOM 695 HD13 LEU A 43 54.134 -79.818 -3.678 1.00 0.00 H +ATOM 696 HD21 LEU A 43 50.663 -80.696 -4.014 1.00 0.00 H +ATOM 697 HD22 LEU A 43 50.018 -79.119 -4.443 1.00 0.00 H +ATOM 698 HD23 LEU A 43 50.400 -79.483 -2.763 1.00 0.00 H +ATOM 699 N ILE A 44 50.362 -75.202 -2.296 1.00 4.58 N +ATOM 700 CA ILE A 44 50.188 -74.080 -1.371 1.00 5.55 C +ATOM 701 C ILE A 44 49.705 -74.578 -0.009 1.00 5.46 C +ATOM 702 O ILE A 44 48.813 -75.422 0.082 1.00 6.04 O +ATOM 703 CB ILE A 44 49.157 -73.077 -1.950 1.00 6.80 C +ATOM 704 CG1 ILE A 44 49.811 -72.134 -3.001 1.00 10.31 C +ATOM 705 CG2 ILE A 44 48.551 -72.211 -0.823 1.00 7.39 C +ATOM 706 CD1 ILE A 44 49.690 -72.710 -4.413 1.00 13.90 C +ATOM 707 H ILE A 44 49.596 -75.783 -2.484 1.00 0.00 H +ATOM 708 HA ILE A 44 51.131 -73.575 -1.231 1.00 0.00 H +ATOM 709 HB ILE A 44 48.358 -73.637 -2.417 1.00 0.00 H +ATOM 710 HG12 ILE A 44 49.314 -71.175 -2.961 1.00 0.00 H +ATOM 711 HG13 ILE A 44 50.851 -71.981 -2.778 1.00 0.00 H +ATOM 712 HG21 ILE A 44 48.069 -71.344 -1.252 1.00 0.00 H +ATOM 713 HG22 ILE A 44 49.335 -71.891 -0.153 1.00 0.00 H +ATOM 714 HG23 ILE A 44 47.824 -72.792 -0.275 1.00 0.00 H +ATOM 715 HD11 ILE A 44 50.296 -73.602 -4.483 1.00 0.00 H +ATOM 716 HD12 ILE A 44 50.043 -71.981 -5.127 1.00 0.00 H +ATOM 717 HD13 ILE A 44 48.660 -72.953 -4.622 1.00 0.00 H +ATOM 718 N PHE A 45 50.281 -74.002 1.043 1.00 6.75 N +ATOM 719 CA PHE A 45 49.893 -74.332 2.411 1.00 4.70 C +ATOM 720 C PHE A 45 49.853 -73.054 3.233 1.00 6.34 C +ATOM 721 O PHE A 45 50.819 -72.292 3.263 1.00 5.45 O +ATOM 722 CB PHE A 45 50.869 -75.331 3.031 1.00 5.51 C +ATOM 723 CG PHE A 45 50.470 -75.608 4.463 1.00 5.98 C +ATOM 724 CD1 PHE A 45 49.404 -76.473 4.738 1.00 6.86 C +ATOM 725 CD2 PHE A 45 51.169 -75.003 5.515 1.00 5.87 C +ATOM 726 CE1 PHE A 45 49.036 -76.732 6.064 1.00 6.68 C +ATOM 727 CE2 PHE A 45 50.801 -75.262 6.840 1.00 6.64 C +ATOM 728 CZ PHE A 45 49.734 -76.126 7.115 1.00 6.84 C +ATOM 729 H PHE A 45 50.962 -73.316 0.896 1.00 0.00 H +ATOM 730 HA PHE A 45 48.900 -74.770 2.402 1.00 0.00 H +ATOM 731 HB2 PHE A 45 50.839 -76.252 2.469 1.00 0.00 H +ATOM 732 HB3 PHE A 45 51.866 -74.925 3.006 1.00 0.00 H +ATOM 733 HD1 PHE A 45 48.864 -76.939 3.926 1.00 0.00 H +ATOM 734 HD2 PHE A 45 51.992 -74.336 5.304 1.00 0.00 H +ATOM 735 HE1 PHE A 45 48.213 -77.399 6.276 1.00 0.00 H +ATOM 736 HE2 PHE A 45 51.339 -74.795 7.651 1.00 0.00 H +ATOM 737 HZ PHE A 45 49.450 -76.326 8.137 1.00 0.00 H +ATOM 738 N ALA A 46 48.731 -72.823 3.894 1.00 6.53 N +ATOM 739 CA ALA A 46 48.562 -71.635 4.714 1.00 7.15 C +ATOM 740 C ALA A 46 48.946 -70.368 3.948 1.00 9.00 C +ATOM 741 O ALA A 46 49.500 -69.428 4.518 1.00 11.15 O +ATOM 742 CB ALA A 46 49.380 -71.773 5.999 1.00 8.99 C +ATOM 743 H ALA A 46 48.000 -73.472 3.838 1.00 0.00 H +ATOM 744 HA ALA A 46 47.519 -71.563 4.986 1.00 0.00 H +ATOM 745 HB1 ALA A 46 48.933 -72.526 6.632 1.00 0.00 H +ATOM 746 HB2 ALA A 46 49.394 -70.827 6.520 1.00 0.00 H +ATOM 747 HB3 ALA A 46 50.391 -72.064 5.754 1.00 0.00 H +ATOM 748 N GLY A 47 48.586 -70.332 2.662 1.00 9.35 N +ATOM 749 CA GLY A 47 48.834 -69.149 1.835 1.00 11.68 C +ATOM 750 C GLY A 47 50.252 -69.048 1.264 1.00 11.14 C +ATOM 751 O GLY A 47 50.554 -68.077 0.571 1.00 13.93 O +ATOM 752 H GLY A 47 48.103 -71.091 2.275 1.00 0.00 H +ATOM 753 HA2 GLY A 47 48.140 -69.140 1.008 1.00 0.00 H +ATOM 754 HA3 GLY A 47 48.647 -68.273 2.440 1.00 0.00 H +ATOM 755 N LYS A 48 51.133 -70.015 1.551 1.00 10.47 N +ATOM 756 CA LYS A 48 52.516 -69.949 1.042 1.00 8.82 C +ATOM 757 C LYS A 48 52.794 -71.045 0.009 1.00 7.68 C +ATOM 758 O LYS A 48 52.391 -72.193 0.187 1.00 6.47 O +ATOM 759 CB LYS A 48 53.505 -70.129 2.195 1.00 9.74 C +ATOM 760 CG LYS A 48 53.149 -69.185 3.348 1.00 14.14 C +ATOM 761 CD LYS A 48 54.147 -69.368 4.499 1.00 16.32 C +ATOM 762 CE LYS A 48 54.010 -70.772 5.105 1.00 20.04 C +ATOM 763 NZ LYS A 48 54.532 -70.761 6.501 1.00 23.92 N +ATOM 764 H LYS A 48 50.871 -70.762 2.123 1.00 0.00 H +ATOM 765 HA LYS A 48 52.695 -68.988 0.581 1.00 0.00 H +ATOM 766 HB2 LYS A 48 53.450 -71.157 2.520 1.00 0.00 H +ATOM 767 HB3 LYS A 48 54.511 -69.925 1.858 1.00 0.00 H +ATOM 768 HG2 LYS A 48 53.190 -68.161 3.003 1.00 0.00 H +ATOM 769 HG3 LYS A 48 52.152 -69.401 3.697 1.00 0.00 H +ATOM 770 HD2 LYS A 48 55.152 -69.237 4.124 1.00 0.00 H +ATOM 771 HD3 LYS A 48 53.950 -68.630 5.262 1.00 0.00 H +ATOM 772 HE2 LYS A 48 52.971 -71.069 5.114 1.00 0.00 H +ATOM 773 HE3 LYS A 48 54.580 -71.475 4.518 1.00 0.00 H +ATOM 774 HZ1 LYS A 48 54.640 -69.779 6.824 1.00 0.00 H +ATOM 775 HZ2 LYS A 48 55.456 -71.240 6.529 1.00 0.00 H +ATOM 776 HZ3 LYS A 48 53.865 -71.257 7.125 1.00 0.00 H +ATOM 777 N GLN A 49 53.519 -70.684 -1.054 1.00 8.89 N +ATOM 778 CA GLN A 49 53.882 -71.653 -2.089 1.00 7.18 C +ATOM 779 C GLN A 49 55.067 -72.463 -1.568 1.00 8.23 C +ATOM 780 O GLN A 49 56.056 -71.897 -1.101 1.00 9.70 O +ATOM 781 CB GLN A 49 54.233 -70.905 -3.378 1.00 11.67 C +ATOM 782 CG GLN A 49 54.311 -71.884 -4.554 1.00 15.82 C +ATOM 783 CD GLN A 49 54.413 -71.114 -5.868 1.00 20.21 C +ATOM 784 OE1 GLN A 49 53.406 -70.633 -6.386 1.00 23.23 O +ATOM 785 NE2 GLN A 49 55.577 -70.970 -6.441 1.00 20.67 N +ATOM 786 H GLN A 49 53.839 -69.760 -1.137 1.00 0.00 H +ATOM 787 HA GLN A 49 53.046 -72.318 -2.268 1.00 0.00 H +ATOM 788 HB2 GLN A 49 53.461 -70.169 -3.548 1.00 0.00 H +ATOM 789 HB3 GLN A 49 55.183 -70.406 -3.256 1.00 0.00 H +ATOM 790 HG2 GLN A 49 55.179 -72.515 -4.438 1.00 0.00 H +ATOM 791 HG3 GLN A 49 53.422 -72.497 -4.569 1.00 0.00 H +ATOM 792 HE21 GLN A 49 56.378 -71.356 -6.028 1.00 0.00 H +ATOM 793 HE22 GLN A 49 55.651 -70.475 -7.284 1.00 0.00 H +ATOM 794 N LEU A 50 54.959 -73.786 -1.629 1.00 6.51 N +ATOM 795 CA LEU A 50 56.025 -74.658 -1.137 1.00 7.41 C +ATOM 796 C LEU A 50 57.079 -74.922 -2.216 1.00 8.27 C +ATOM 797 O LEU A 50 56.748 -75.159 -3.378 1.00 8.34 O +ATOM 798 CB LEU A 50 55.419 -75.983 -0.670 1.00 7.13 C +ATOM 799 CG LEU A 50 54.255 -75.711 0.290 1.00 7.53 C +ATOM 800 CD1 LEU A 50 53.602 -77.038 0.684 1.00 8.14 C +ATOM 801 CD2 LEU A 50 54.768 -74.994 1.547 1.00 9.11 C +ATOM 802 H LEU A 50 54.143 -74.184 -1.994 1.00 0.00 H +ATOM 803 HA LEU A 50 56.506 -74.192 -0.290 1.00 0.00 H +ATOM 804 HB2 LEU A 50 55.062 -76.549 -1.520 1.00 0.00 H +ATOM 805 HB3 LEU A 50 56.181 -76.554 -0.168 1.00 0.00 H +ATOM 806 HG LEU A 50 53.527 -75.090 -0.211 1.00 0.00 H +ATOM 807 HD11 LEU A 50 54.321 -77.656 1.195 1.00 0.00 H +ATOM 808 HD12 LEU A 50 53.254 -77.547 -0.202 1.00 0.00 H +ATOM 809 HD13 LEU A 50 52.767 -76.846 1.338 1.00 0.00 H +ATOM 810 HD21 LEU A 50 54.864 -73.938 1.344 1.00 0.00 H +ATOM 811 HD22 LEU A 50 55.726 -75.394 1.823 1.00 0.00 H +ATOM 812 HD23 LEU A 50 54.074 -75.139 2.360 1.00 0.00 H +ATOM 813 N GLU A 51 58.360 -74.861 -1.820 1.00 9.43 N +ATOM 814 CA GLU A 51 59.465 -75.080 -2.768 1.00 11.90 C +ATOM 815 C GLU A 51 59.890 -76.548 -2.824 1.00 11.49 C +ATOM 816 O GLU A 51 59.745 -77.291 -1.855 1.00 9.88 O +ATOM 817 CB GLU A 51 60.664 -74.201 -2.406 1.00 16.56 C +ATOM 818 CG GLU A 51 60.330 -72.737 -2.695 1.00 26.06 C +ATOM 819 CD GLU A 51 61.519 -71.850 -2.338 1.00 29.86 C +ATOM 820 OE1 GLU A 51 62.446 -72.354 -1.726 1.00 32.13 O +ATOM 821 OE2 GLU A 51 61.484 -70.679 -2.682 1.00 33.44 O +ATOM 822 H GLU A 51 58.565 -74.649 -0.886 1.00 0.00 H +ATOM 823 HA GLU A 51 59.115 -74.808 -3.754 1.00 0.00 H +ATOM 824 HB2 GLU A 51 60.899 -74.328 -1.360 1.00 0.00 H +ATOM 825 HB3 GLU A 51 61.514 -74.492 -3.007 1.00 0.00 H +ATOM 826 HG2 GLU A 51 60.111 -72.638 -3.749 1.00 0.00 H +ATOM 827 HG3 GLU A 51 59.466 -72.429 -2.126 1.00 0.00 H +ATOM 828 N ASP A 52 60.377 -76.954 -4.001 1.00 12.71 N +ATOM 829 CA ASP A 52 60.780 -78.344 -4.229 1.00 16.56 C +ATOM 830 C ASP A 52 62.035 -78.757 -3.442 1.00 15.83 C +ATOM 831 O ASP A 52 62.278 -79.950 -3.256 1.00 17.21 O +ATOM 832 CB ASP A 52 61.008 -78.567 -5.724 1.00 21.05 C +ATOM 833 CG ASP A 52 59.680 -78.464 -6.461 1.00 25.12 C +ATOM 834 OD1 ASP A 52 58.747 -77.938 -5.879 1.00 28.37 O +ATOM 835 OD2 ASP A 52 59.615 -78.912 -7.594 1.00 25.82 O +ATOM 836 H ASP A 52 60.437 -76.326 -4.743 1.00 0.00 H +ATOM 837 HA ASP A 52 59.986 -78.989 -3.912 1.00 0.00 H +ATOM 838 HB2 ASP A 52 61.689 -77.828 -6.111 1.00 0.00 H +ATOM 839 HB3 ASP A 52 61.414 -79.548 -5.874 1.00 0.00 H +ATOM 840 N GLY A 53 62.840 -77.796 -2.995 1.00 15.00 N +ATOM 841 CA GLY A 53 64.071 -78.118 -2.249 1.00 11.77 C +ATOM 842 C GLY A 53 63.871 -78.110 -0.725 1.00 11.10 C +ATOM 843 O GLY A 53 64.829 -78.307 0.022 1.00 11.25 O +ATOM 844 H GLY A 53 62.617 -76.859 -3.174 1.00 0.00 H +ATOM 845 HA2 GLY A 53 64.419 -79.100 -2.543 1.00 0.00 H +ATOM 846 HA3 GLY A 53 64.825 -77.390 -2.510 1.00 0.00 H +ATOM 847 N ARG A 54 62.644 -77.895 -0.266 1.00 8.53 N +ATOM 848 CA ARG A 54 62.364 -77.882 1.187 1.00 9.05 C +ATOM 849 C ARG A 54 61.537 -79.111 1.608 1.00 8.96 C +ATOM 850 O ARG A 54 60.978 -79.811 0.762 1.00 11.60 O +ATOM 851 CB ARG A 54 61.584 -76.618 1.534 1.00 7.97 C +ATOM 852 CG ARG A 54 62.387 -75.338 1.245 1.00 9.62 C +ATOM 853 CD ARG A 54 63.729 -75.334 1.986 1.00 12.20 C +ATOM 854 NE ARG A 54 64.278 -73.982 2.015 1.00 18.23 N +ATOM 855 CZ ARG A 54 64.939 -73.482 0.974 1.00 22.08 C +ATOM 856 NH1 ARG A 54 65.605 -74.275 0.178 1.00 25.50 N +ATOM 857 NH2 ARG A 54 64.923 -72.197 0.748 1.00 23.38 N +ATOM 858 H ARG A 54 61.906 -77.752 -0.902 1.00 0.00 H +ATOM 859 HA ARG A 54 63.288 -77.898 1.741 1.00 0.00 H +ATOM 860 HB2 ARG A 54 60.693 -76.603 0.934 1.00 0.00 H +ATOM 861 HB3 ARG A 54 61.312 -76.642 2.579 1.00 0.00 H +ATOM 862 HG2 ARG A 54 62.538 -75.214 0.183 1.00 0.00 H +ATOM 863 HG3 ARG A 54 61.804 -74.494 1.583 1.00 0.00 H +ATOM 864 HD2 ARG A 54 63.576 -75.673 2.998 1.00 0.00 H +ATOM 865 HD3 ARG A 54 64.428 -75.990 1.488 1.00 0.00 H +ATOM 866 HE ARG A 54 64.157 -73.431 2.816 1.00 0.00 H +ATOM 867 HH11 ARG A 54 65.619 -75.259 0.350 1.00 0.00 H +ATOM 868 HH12 ARG A 54 66.100 -73.896 -0.603 1.00 0.00 H +ATOM 869 HH21 ARG A 54 64.414 -71.589 1.356 1.00 0.00 H +ATOM 870 HH22 ARG A 54 65.422 -71.821 -0.033 1.00 0.00 H +ATOM 871 N THR A 55 61.465 -79.371 2.933 1.00 9.05 N +ATOM 872 CA THR A 55 60.698 -80.517 3.466 1.00 9.03 C +ATOM 873 C THR A 55 59.411 -80.070 4.164 1.00 8.15 C +ATOM 874 O THR A 55 59.220 -78.895 4.469 1.00 5.91 O +ATOM 875 CB THR A 55 61.501 -81.306 4.505 1.00 11.15 C +ATOM 876 OG1 THR A 55 61.764 -80.483 5.633 1.00 11.95 O +ATOM 877 CG2 THR A 55 62.821 -81.779 3.894 1.00 11.71 C +ATOM 878 H THR A 55 61.930 -78.777 3.555 1.00 0.00 H +ATOM 879 HA THR A 55 60.440 -81.178 2.662 1.00 0.00 H +ATOM 880 HB THR A 55 60.926 -82.169 4.806 1.00 0.00 H +ATOM 881 HG1 THR A 55 62.404 -79.817 5.372 1.00 0.00 H +ATOM 882 HG21 THR A 55 62.629 -82.238 2.936 1.00 0.00 H +ATOM 883 HG22 THR A 55 63.282 -82.502 4.553 1.00 0.00 H +ATOM 884 HG23 THR A 55 63.482 -80.935 3.764 1.00 0.00 H +ATOM 885 N LEU A 56 58.545 -81.056 4.433 1.00 6.91 N +ATOM 886 CA LEU A 56 57.278 -80.797 5.131 1.00 8.29 C +ATOM 887 C LEU A 56 57.528 -80.200 6.516 1.00 8.05 C +ATOM 888 O LEU A 56 56.822 -79.280 6.928 1.00 10.17 O +ATOM 889 CB LEU A 56 56.475 -82.095 5.313 1.00 6.60 C +ATOM 890 CG LEU A 56 56.100 -82.715 3.963 1.00 7.73 C +ATOM 891 CD1 LEU A 56 55.464 -84.086 4.213 1.00 9.85 C +ATOM 892 CD2 LEU A 56 55.093 -81.823 3.226 1.00 8.64 C +ATOM 893 H LEU A 56 58.768 -81.972 4.152 1.00 0.00 H +ATOM 894 HA LEU A 56 56.688 -80.096 4.573 1.00 0.00 H +ATOM 895 HB2 LEU A 56 57.072 -82.802 5.868 1.00 0.00 H +ATOM 896 HB3 LEU A 56 55.574 -81.879 5.868 1.00 0.00 H +ATOM 897 HG LEU A 56 56.994 -82.848 3.372 1.00 0.00 H +ATOM 898 HD11 LEU A 56 54.698 -83.996 4.969 1.00 0.00 H +ATOM 899 HD12 LEU A 56 56.221 -84.778 4.549 1.00 0.00 H +ATOM 900 HD13 LEU A 56 55.024 -84.451 3.296 1.00 0.00 H +ATOM 901 HD21 LEU A 56 55.598 -80.978 2.799 1.00 0.00 H +ATOM 902 HD22 LEU A 56 54.343 -81.477 3.922 1.00 0.00 H +ATOM 903 HD23 LEU A 56 54.615 -82.390 2.441 1.00 0.00 H +ATOM 904 N SER A 57 58.509 -80.736 7.254 1.00 8.92 N +ATOM 905 CA SER A 57 58.765 -80.224 8.600 1.00 9.00 C +ATOM 906 C SER A 57 59.175 -78.754 8.582 1.00 9.44 C +ATOM 907 O SER A 57 58.907 -78.019 9.532 1.00 10.91 O +ATOM 908 CB SER A 57 59.829 -81.048 9.327 1.00 10.32 C +ATOM 909 OG SER A 57 61.047 -80.980 8.598 1.00 13.59 O +ATOM 910 H SER A 57 59.031 -81.485 6.919 1.00 0.00 H +ATOM 911 HA SER A 57 57.842 -80.295 9.157 1.00 0.00 H +ATOM 912 HB2 SER A 57 59.978 -80.619 10.302 1.00 0.00 H +ATOM 913 HB3 SER A 57 59.493 -82.075 9.392 1.00 0.00 H +ATOM 914 HG SER A 57 61.593 -81.725 8.862 1.00 0.00 H +ATOM 915 N ASP A 58 59.824 -78.330 7.513 1.00 9.11 N +ATOM 916 CA ASP A 58 60.263 -76.942 7.410 1.00 7.91 C +ATOM 917 C ASP A 58 59.063 -75.999 7.430 1.00 9.12 C +ATOM 918 O ASP A 58 59.169 -74.856 7.874 1.00 8.61 O +ATOM 919 CB ASP A 58 61.054 -76.739 6.116 1.00 8.41 C +ATOM 920 CG ASP A 58 62.388 -77.472 6.196 1.00 11.50 C +ATOM 921 OD1 ASP A 58 62.815 -77.767 7.300 1.00 10.05 O +ATOM 922 OD2 ASP A 58 62.964 -77.729 5.151 1.00 11.70 O +ATOM 923 H ASP A 58 60.025 -78.961 6.784 1.00 0.00 H +ATOM 924 HA ASP A 58 60.903 -76.714 8.249 1.00 0.00 H +ATOM 925 HB2 ASP A 58 60.485 -77.113 5.279 1.00 0.00 H +ATOM 926 HB3 ASP A 58 61.236 -75.686 5.962 1.00 0.00 H +ATOM 927 N TYR A 59 57.920 -76.487 6.943 1.00 7.97 N +ATOM 928 CA TYR A 59 56.693 -75.684 6.903 1.00 8.45 C +ATOM 929 C TYR A 59 55.758 -76.026 8.060 1.00 10.98 C +ATOM 930 O TYR A 59 54.587 -75.646 8.052 1.00 12.95 O +ATOM 931 CB TYR A 59 55.947 -75.915 5.590 1.00 7.94 C +ATOM 932 CG TYR A 59 56.706 -75.266 4.463 1.00 6.91 C +ATOM 933 CD1 TYR A 59 56.614 -73.883 4.270 1.00 4.59 C +ATOM 934 CD2 TYR A 59 57.494 -76.041 3.611 1.00 6.98 C +ATOM 935 CE1 TYR A 59 57.312 -73.274 3.221 1.00 5.39 C +ATOM 936 CE2 TYR A 59 58.190 -75.433 2.564 1.00 6.52 C +ATOM 937 CZ TYR A 59 58.100 -74.051 2.366 1.00 6.76 C +ATOM 938 OH TYR A 59 58.790 -73.455 1.330 1.00 7.63 O +ATOM 939 H TYR A 59 57.895 -77.410 6.614 1.00 0.00 H +ATOM 940 HA TYR A 59 56.953 -74.638 6.985 1.00 0.00 H +ATOM 941 HB2 TYR A 59 55.863 -76.976 5.404 1.00 0.00 H +ATOM 942 HB3 TYR A 59 54.959 -75.482 5.655 1.00 0.00 H +ATOM 943 HD1 TYR A 59 56.004 -73.285 4.930 1.00 0.00 H +ATOM 944 HD2 TYR A 59 57.565 -77.108 3.760 1.00 0.00 H +ATOM 945 HE1 TYR A 59 57.241 -72.207 3.071 1.00 0.00 H +ATOM 946 HE2 TYR A 59 58.787 -76.031 1.906 1.00 0.00 H +ATOM 947 HH TYR A 59 58.552 -72.525 1.311 1.00 0.00 H +ATOM 948 N ASN A 60 56.276 -76.746 9.057 1.00 12.38 N +ATOM 949 CA ASN A 60 55.497 -77.145 10.224 1.00 13.94 C +ATOM 950 C ASN A 60 54.171 -77.792 9.834 1.00 14.16 C +ATOM 951 O ASN A 60 53.151 -77.573 10.487 1.00 14.26 O +ATOM 952 CB ASN A 60 55.239 -75.948 11.139 1.00 19.23 C +ATOM 953 CG ASN A 60 56.564 -75.366 11.618 1.00 22.65 C +ATOM 954 OD1 ASN A 60 57.426 -76.099 12.101 1.00 25.45 O +ATOM 955 ND2 ASN A 60 56.779 -74.083 11.514 1.00 24.09 N +ATOM 956 H ASN A 60 57.209 -77.021 9.006 1.00 0.00 H +ATOM 957 HA ASN A 60 56.077 -77.871 10.773 1.00 0.00 H +ATOM 958 HB2 ASN A 60 54.690 -75.193 10.596 1.00 0.00 H +ATOM 959 HB3 ASN A 60 54.659 -76.268 11.993 1.00 0.00 H +ATOM 960 HD21 ASN A 60 56.091 -73.500 11.130 1.00 0.00 H +ATOM 961 HD22 ASN A 60 57.628 -73.703 11.820 1.00 0.00 H +ATOM 962 N ILE A 61 54.196 -78.618 8.791 1.00 11.08 N +ATOM 963 CA ILE A 61 52.985 -79.318 8.364 1.00 11.78 C +ATOM 964 C ILE A 61 52.816 -80.531 9.273 1.00 13.74 C +ATOM 965 O ILE A 61 53.717 -81.362 9.388 1.00 14.60 O +ATOM 966 CB ILE A 61 53.100 -79.694 6.880 1.00 11.80 C +ATOM 967 CG1 ILE A 61 53.140 -78.405 6.056 1.00 11.56 C +ATOM 968 CG2 ILE A 61 51.891 -80.528 6.445 1.00 13.29 C +ATOM 969 CD1 ILE A 61 53.408 -78.725 4.585 1.00 11.42 C +ATOM 970 H ILE A 61 55.043 -78.786 8.326 1.00 0.00 H +ATOM 971 HA ILE A 61 52.134 -78.666 8.510 1.00 0.00 H +ATOM 972 HB ILE A 61 54.008 -80.256 6.721 1.00 0.00 H +ATOM 973 HG12 ILE A 61 52.191 -77.896 6.144 1.00 0.00 H +ATOM 974 HG13 ILE A 61 53.923 -77.765 6.432 1.00 0.00 H +ATOM 975 HG21 ILE A 61 50.998 -79.932 6.535 1.00 0.00 H +ATOM 976 HG22 ILE A 61 51.806 -81.404 7.069 1.00 0.00 H +ATOM 977 HG23 ILE A 61 52.017 -80.833 5.416 1.00 0.00 H +ATOM 978 HD11 ILE A 61 54.375 -79.198 4.489 1.00 0.00 H +ATOM 979 HD12 ILE A 61 53.397 -77.810 4.010 1.00 0.00 H +ATOM 980 HD13 ILE A 61 52.643 -79.391 4.216 1.00 0.00 H +ATOM 981 N GLN A 62 51.672 -80.595 9.965 1.00 13.97 N +ATOM 982 CA GLN A 62 51.389 -81.666 10.927 1.00 15.52 C +ATOM 983 C GLN A 62 50.344 -82.649 10.400 1.00 13.94 C +ATOM 984 O GLN A 62 49.710 -82.418 9.371 1.00 12.15 O +ATOM 985 CB GLN A 62 50.893 -81.024 12.222 1.00 19.53 C +ATOM 986 CG GLN A 62 52.055 -80.293 12.899 1.00 26.38 C +ATOM 987 CD GLN A 62 51.571 -79.599 14.167 1.00 30.61 C +ATOM 988 OE1 GLN A 62 51.247 -80.260 15.154 1.00 33.23 O +ATOM 989 NE2 GLN A 62 51.503 -78.297 14.198 1.00 32.71 N +ATOM 990 H GLN A 62 51.013 -79.880 9.849 1.00 0.00 H +ATOM 991 HA GLN A 62 52.304 -82.206 11.124 1.00 0.00 H +ATOM 992 HB2 GLN A 62 50.105 -80.319 11.996 1.00 0.00 H +ATOM 993 HB3 GLN A 62 50.515 -81.788 12.884 1.00 0.00 H +ATOM 994 HG2 GLN A 62 52.826 -81.005 13.152 1.00 0.00 H +ATOM 995 HG3 GLN A 62 52.457 -79.556 12.220 1.00 0.00 H +ATOM 996 HE21 GLN A 62 51.762 -77.774 13.411 1.00 0.00 H +ATOM 997 HE22 GLN A 62 51.193 -77.841 15.008 1.00 0.00 H +ATOM 998 N LYS A 63 50.204 -83.763 11.116 1.00 11.73 N +ATOM 999 CA LYS A 63 49.257 -84.788 10.688 1.00 11.97 C +ATOM 1000 C LYS A 63 47.872 -84.199 10.418 1.00 10.41 C +ATOM 1001 O LYS A 63 47.407 -83.301 11.121 1.00 9.59 O +ATOM 1002 CB LYS A 63 49.120 -85.921 11.708 1.00 13.73 C +ATOM 1003 CG LYS A 63 48.735 -85.328 13.065 1.00 16.98 C +ATOM 1004 CD LYS A 63 48.739 -86.430 14.126 1.00 20.19 C +ATOM 1005 CE LYS A 63 48.357 -85.833 15.482 1.00 23.42 C +ATOM 1006 NZ LYS A 63 48.139 -86.932 16.464 1.00 25.97 N +ATOM 1007 H LYS A 63 50.766 -83.904 11.904 1.00 0.00 H +ATOM 1008 HA LYS A 63 49.627 -85.222 9.770 1.00 0.00 H +ATOM 1009 HB2 LYS A 63 48.351 -86.607 11.383 1.00 0.00 H +ATOM 1010 HB3 LYS A 63 50.058 -86.446 11.808 1.00 0.00 H +ATOM 1011 HG2 LYS A 63 49.447 -84.563 13.337 1.00 0.00 H +ATOM 1012 HG3 LYS A 63 47.748 -84.895 13.001 1.00 0.00 H +ATOM 1013 HD2 LYS A 63 48.024 -87.194 13.853 1.00 0.00 H +ATOM 1014 HD3 LYS A 63 49.725 -86.865 14.190 1.00 0.00 H +ATOM 1015 HE2 LYS A 63 49.154 -85.193 15.831 1.00 0.00 H +ATOM 1016 HE3 LYS A 63 47.451 -85.256 15.380 1.00 0.00 H +ATOM 1017 HZ1 LYS A 63 47.617 -86.566 17.285 1.00 0.00 H +ATOM 1018 HZ2 LYS A 63 49.059 -87.306 16.776 1.00 0.00 H +ATOM 1019 HZ3 LYS A 63 47.589 -87.692 16.017 1.00 0.00 H +ATOM 1020 N GLU A 64 47.241 -84.717 9.367 1.00 10.04 N +ATOM 1021 CA GLU A 64 45.916 -84.274 8.932 1.00 10.94 C +ATOM 1022 C GLU A 64 45.911 -82.843 8.407 1.00 9.74 C +ATOM 1023 O GLU A 64 44.857 -82.210 8.344 1.00 9.42 O +ATOM 1024 CB GLU A 64 44.832 -84.404 10.004 1.00 18.31 C +ATOM 1025 CG GLU A 64 44.632 -85.881 10.347 1.00 24.16 C +ATOM 1026 CD GLU A 64 43.402 -86.041 11.235 1.00 29.00 C +ATOM 1027 OE1 GLU A 64 42.952 -85.045 11.776 1.00 31.72 O +ATOM 1028 OE2 GLU A 64 42.927 -87.158 11.360 1.00 32.61 O +ATOM 1029 H GLU A 64 47.690 -85.420 8.851 1.00 0.00 H +ATOM 1030 HA GLU A 64 45.620 -84.864 8.079 1.00 0.00 H +ATOM 1031 HB2 GLU A 64 45.135 -83.857 10.884 1.00 0.00 H +ATOM 1032 HB3 GLU A 64 43.901 -83.996 9.641 1.00 0.00 H +ATOM 1033 HG2 GLU A 64 44.491 -86.431 9.429 1.00 0.00 H +ATOM 1034 HG3 GLU A 64 45.495 -86.256 10.879 1.00 0.00 H +ATOM 1035 N SER A 65 47.058 -82.356 7.959 1.00 6.85 N +ATOM 1036 CA SER A 65 47.140 -81.032 7.359 1.00 6.90 C +ATOM 1037 C SER A 65 46.585 -81.121 5.945 1.00 4.72 C +ATOM 1038 O SER A 65 46.707 -82.156 5.291 1.00 3.91 O +ATOM 1039 CB SER A 65 48.590 -80.560 7.329 1.00 7.28 C +ATOM 1040 OG SER A 65 49.008 -80.230 8.646 1.00 10.56 O +ATOM 1041 H SER A 65 47.858 -82.918 8.010 1.00 0.00 H +ATOM 1042 HA SER A 65 46.543 -80.325 7.918 1.00 0.00 H +ATOM 1043 HB2 SER A 65 49.213 -81.355 6.953 1.00 0.00 H +ATOM 1044 HB3 SER A 65 48.674 -79.701 6.676 1.00 0.00 H +ATOM 1045 HG SER A 65 49.917 -79.926 8.602 1.00 0.00 H +ATOM 1046 N THR A 66 45.979 -80.029 5.464 1.00 4.48 N +ATOM 1047 CA THR A 66 45.416 -79.990 4.115 1.00 3.80 C +ATOM 1048 C THR A 66 46.216 -79.013 3.256 1.00 4.60 C +ATOM 1049 O THR A 66 46.328 -77.830 3.577 1.00 5.33 O +ATOM 1050 CB THR A 66 43.954 -79.537 4.156 1.00 2.85 C +ATOM 1051 OG1 THR A 66 43.200 -80.446 4.946 1.00 2.15 O +ATOM 1052 CG2 THR A 66 43.386 -79.505 2.735 1.00 3.40 C +ATOM 1053 H THR A 66 45.916 -79.229 6.022 1.00 0.00 H +ATOM 1054 HA THR A 66 45.466 -80.976 3.664 1.00 0.00 H +ATOM 1055 HB THR A 66 43.896 -78.548 4.584 1.00 0.00 H +ATOM 1056 HG1 THR A 66 42.272 -80.213 4.861 1.00 0.00 H +ATOM 1057 HG21 THR A 66 43.787 -78.654 2.206 1.00 0.00 H +ATOM 1058 HG22 THR A 66 42.309 -79.428 2.778 1.00 0.00 H +ATOM 1059 HG23 THR A 66 43.661 -80.413 2.218 1.00 0.00 H +ATOM 1060 N LEU A 67 46.725 -79.515 2.135 1.00 4.17 N +ATOM 1061 CA LEU A 67 47.467 -78.690 1.184 1.00 3.85 C +ATOM 1062 C LEU A 67 46.563 -78.438 -0.009 1.00 3.80 C +ATOM 1063 O LEU A 67 45.633 -79.201 -0.273 1.00 5.54 O +ATOM 1064 CB LEU A 67 48.728 -79.401 0.688 1.00 7.18 C +ATOM 1065 CG LEU A 67 49.595 -79.882 1.870 1.00 9.67 C +ATOM 1066 CD1 LEU A 67 49.171 -81.280 2.336 1.00 8.12 C +ATOM 1067 CD2 LEU A 67 51.067 -79.928 1.443 1.00 11.66 C +ATOM 1068 H LEU A 67 46.560 -80.454 1.915 1.00 0.00 H +ATOM 1069 HA LEU A 67 47.737 -77.748 1.641 1.00 0.00 H +ATOM 1070 HB2 LEU A 67 48.441 -80.241 0.077 1.00 0.00 H +ATOM 1071 HB3 LEU A 67 49.296 -78.708 0.084 1.00 0.00 H +ATOM 1072 HG LEU A 67 49.500 -79.214 2.708 1.00 0.00 H +ATOM 1073 HD11 LEU A 67 48.228 -81.216 2.856 1.00 0.00 H +ATOM 1074 HD12 LEU A 67 49.920 -81.678 3.003 1.00 0.00 H +ATOM 1075 HD13 LEU A 67 49.068 -81.934 1.483 1.00 0.00 H +ATOM 1076 HD21 LEU A 67 51.167 -80.529 0.551 1.00 0.00 H +ATOM 1077 HD22 LEU A 67 51.658 -80.359 2.237 1.00 0.00 H +ATOM 1078 HD23 LEU A 67 51.413 -78.923 1.242 1.00 0.00 H +ATOM 1079 N HIS A 68 46.852 -77.366 -0.742 1.00 2.94 N +ATOM 1080 CA HIS A 68 46.079 -77.015 -1.927 1.00 4.17 C +ATOM 1081 C HIS A 68 46.948 -77.193 -3.163 1.00 5.32 C +ATOM 1082 O HIS A 68 48.104 -76.769 -3.185 1.00 7.70 O +ATOM 1083 CB HIS A 68 45.620 -75.557 -1.839 1.00 5.57 C +ATOM 1084 CG HIS A 68 44.598 -75.412 -0.748 1.00 9.95 C +ATOM 1085 ND1 HIS A 68 44.954 -75.118 0.558 1.00 13.74 N +ATOM 1086 CD2 HIS A 68 43.229 -75.518 -0.749 1.00 12.79 C +ATOM 1087 CE1 HIS A 68 43.824 -75.058 1.284 1.00 14.75 C +ATOM 1088 NE2 HIS A 68 42.742 -75.294 0.536 1.00 16.30 N +ATOM 1089 H HIS A 68 47.609 -76.801 -0.490 1.00 0.00 H +ATOM 1090 HA HIS A 68 45.214 -77.659 -2.006 1.00 0.00 H +ATOM 1091 HB2 HIS A 68 46.471 -74.930 -1.615 1.00 0.00 H +ATOM 1092 HB3 HIS A 68 45.194 -75.252 -2.783 1.00 0.00 H +ATOM 1093 HD1 HIS A 68 45.865 -74.977 0.892 1.00 0.00 H +ATOM 1094 HD2 HIS A 68 42.622 -75.742 -1.614 1.00 0.00 H +ATOM 1095 HE1 HIS A 68 43.796 -74.846 2.342 1.00 0.00 H +ATOM 1096 N LEU A 69 46.394 -77.828 -4.192 1.00 5.29 N +ATOM 1097 CA LEU A 69 47.128 -78.067 -5.434 1.00 3.97 C +ATOM 1098 C LEU A 69 46.601 -77.125 -6.508 1.00 5.07 C +ATOM 1099 O LEU A 69 45.391 -77.010 -6.702 1.00 4.34 O +ATOM 1100 CB LEU A 69 46.922 -79.523 -5.895 1.00 6.08 C +ATOM 1101 CG LEU A 69 47.674 -79.826 -7.199 1.00 7.37 C +ATOM 1102 CD1 LEU A 69 49.176 -79.940 -6.936 1.00 6.87 C +ATOM 1103 CD2 LEU A 69 47.170 -81.153 -7.774 1.00 9.96 C +ATOM 1104 H LEU A 69 45.473 -78.149 -4.115 1.00 0.00 H +ATOM 1105 HA LEU A 69 48.180 -77.874 -5.289 1.00 0.00 H +ATOM 1106 HB2 LEU A 69 47.272 -80.190 -5.122 1.00 0.00 H +ATOM 1107 HB3 LEU A 69 45.866 -79.693 -6.050 1.00 0.00 H +ATOM 1108 HG LEU A 69 47.496 -79.044 -7.910 1.00 0.00 H +ATOM 1109 HD11 LEU A 69 49.654 -80.360 -7.802 1.00 0.00 H +ATOM 1110 HD12 LEU A 69 49.347 -80.586 -6.089 1.00 0.00 H +ATOM 1111 HD13 LEU A 69 49.589 -78.963 -6.738 1.00 0.00 H +ATOM 1112 HD21 LEU A 69 47.636 -81.330 -8.732 1.00 0.00 H +ATOM 1113 HD22 LEU A 69 46.098 -81.109 -7.898 1.00 0.00 H +ATOM 1114 HD23 LEU A 69 47.422 -81.957 -7.098 1.00 0.00 H +ATOM 1115 N VAL A 70 47.522 -76.463 -7.228 1.00 4.29 N +ATOM 1116 CA VAL A 70 47.197 -75.542 -8.311 1.00 6.26 C +ATOM 1117 C VAL A 70 47.858 -76.069 -9.578 1.00 9.22 C +ATOM 1118 O VAL A 70 48.944 -76.644 -9.539 1.00 9.36 O +ATOM 1119 CB VAL A 70 47.708 -74.139 -7.947 1.00 8.69 C +ATOM 1120 CG1 VAL A 70 47.996 -73.297 -9.198 1.00 9.76 C +ATOM 1121 CG2 VAL A 70 46.676 -73.415 -7.096 1.00 8.54 C +ATOM 1122 H VAL A 70 48.464 -76.607 -7.037 1.00 0.00 H +ATOM 1123 HA VAL A 70 46.135 -75.526 -8.459 1.00 0.00 H +ATOM 1124 HB VAL A 70 48.593 -74.256 -7.362 1.00 0.00 H +ATOM 1125 HG11 VAL A 70 48.174 -72.272 -8.907 1.00 0.00 H +ATOM 1126 HG12 VAL A 70 47.147 -73.339 -9.863 1.00 0.00 H +ATOM 1127 HG13 VAL A 70 48.868 -73.682 -9.705 1.00 0.00 H +ATOM 1128 HG21 VAL A 70 45.831 -73.144 -7.707 1.00 0.00 H +ATOM 1129 HG22 VAL A 70 47.128 -72.526 -6.682 1.00 0.00 H +ATOM 1130 HG23 VAL A 70 46.357 -74.064 -6.296 1.00 0.00 H +ATOM 1131 N LEU A 71 47.176 -75.877 -10.694 1.00 12.71 N +ATOM 1132 CA LEU A 71 47.666 -76.340 -11.995 1.00 16.06 C +ATOM 1133 C LEU A 71 48.075 -75.159 -12.865 1.00 18.09 C +ATOM 1134 O LEU A 71 47.410 -74.123 -12.881 1.00 19.26 O +ATOM 1135 CB LEU A 71 46.573 -77.141 -12.706 1.00 17.10 C +ATOM 1136 CG LEU A 71 46.008 -78.206 -11.759 1.00 19.37 C +ATOM 1137 CD1 LEU A 71 44.917 -79.000 -12.483 1.00 17.51 C +ATOM 1138 CD2 LEU A 71 47.130 -79.162 -11.322 1.00 19.57 C +ATOM 1139 H LEU A 71 46.316 -75.416 -10.641 1.00 0.00 H +ATOM 1140 HA LEU A 71 48.527 -76.978 -11.853 1.00 0.00 H +ATOM 1141 HB2 LEU A 71 45.779 -76.474 -13.011 1.00 0.00 H +ATOM 1142 HB3 LEU A 71 46.991 -77.623 -13.578 1.00 0.00 H +ATOM 1143 HG LEU A 71 45.584 -77.725 -10.890 1.00 0.00 H +ATOM 1144 HD11 LEU A 71 44.152 -78.323 -12.832 1.00 0.00 H +ATOM 1145 HD12 LEU A 71 44.481 -79.716 -11.801 1.00 0.00 H +ATOM 1146 HD13 LEU A 71 45.349 -79.521 -13.325 1.00 0.00 H +ATOM 1147 HD21 LEU A 71 46.699 -80.083 -10.957 1.00 0.00 H +ATOM 1148 HD22 LEU A 71 47.707 -78.703 -10.535 1.00 0.00 H +ATOM 1149 HD23 LEU A 71 47.773 -79.376 -12.164 1.00 0.00 H +ATOM 1150 N ARG A 72 49.182 -75.328 -13.586 1.00 21.47 N +ATOM 1151 CA ARG A 72 49.702 -74.282 -14.469 1.00 25.83 C +ATOM 1152 C ARG A 72 49.734 -74.783 -15.911 1.00 27.74 C +ATOM 1153 O ARG A 72 50.248 -75.867 -16.188 1.00 30.65 O +ATOM 1154 CB ARG A 72 51.121 -73.910 -14.033 1.00 28.49 C +ATOM 1155 CG ARG A 72 51.681 -72.826 -14.955 1.00 31.79 C +ATOM 1156 CD ARG A 72 53.022 -72.341 -14.405 1.00 34.05 C +ATOM 1157 NE ARG A 72 53.689 -71.482 -15.383 1.00 35.08 N +ATOM 1158 CZ ARG A 72 55.002 -71.558 -15.598 1.00 34.67 C +ATOM 1159 NH1 ARG A 72 55.550 -72.704 -15.896 1.00 34.97 N +ATOM 1160 NH2 ARG A 72 55.740 -70.486 -15.507 1.00 35.02 N +ATOM 1161 H ARG A 72 49.664 -76.179 -13.523 1.00 0.00 H +ATOM 1162 HA ARG A 72 49.075 -73.403 -14.409 1.00 0.00 H +ATOM 1163 HB2 ARG A 72 51.099 -73.542 -13.017 1.00 0.00 H +ATOM 1164 HB3 ARG A 72 51.753 -74.784 -14.084 1.00 0.00 H +ATOM 1165 HG2 ARG A 72 51.824 -73.233 -15.946 1.00 0.00 H +ATOM 1166 HG3 ARG A 72 50.991 -71.998 -15.000 1.00 0.00 H +ATOM 1167 HD2 ARG A 72 52.851 -71.781 -13.498 1.00 0.00 H +ATOM 1168 HD3 ARG A 72 53.643 -73.199 -14.183 1.00 0.00 H +ATOM 1169 HE ARG A 72 53.158 -70.834 -15.892 1.00 0.00 H +ATOM 1170 HH11 ARG A 72 54.984 -73.526 -15.965 1.00 0.00 H +ATOM 1171 HH12 ARG A 72 56.535 -72.761 -16.057 1.00 0.00 H +ATOM 1172 HH21 ARG A 72 55.320 -69.608 -15.278 1.00 0.00 H +ATOM 1173 HH22 ARG A 72 56.726 -70.542 -15.668 1.00 0.00 H +ATOM 1174 N LEU A 73 49.183 -73.987 -16.829 0.45 28.93 N +ATOM 1175 CA LEU A 73 49.150 -74.353 -18.249 0.45 30.76 C +ATOM 1176 C LEU A 73 49.892 -73.312 -19.083 0.45 32.18 C +ATOM 1177 O LEU A 73 49.625 -72.115 -18.979 0.45 32.31 O +ATOM 1178 CB LEU A 73 47.695 -74.429 -18.725 0.45 30.53 C +ATOM 1179 CG LEU A 73 46.960 -75.579 -18.018 0.45 30.16 C +ATOM 1180 CD1 LEU A 73 45.457 -75.439 -18.274 0.45 29.57 C +ATOM 1181 CD2 LEU A 73 47.443 -76.940 -18.556 0.45 29.11 C +ATOM 1182 H LEU A 73 48.789 -73.135 -16.547 1.00 0.00 H +ATOM 1183 HA LEU A 73 49.620 -75.314 -18.394 1.00 0.00 H +ATOM 1184 HB2 LEU A 73 47.200 -73.497 -18.496 1.00 0.00 H +ATOM 1185 HB3 LEU A 73 47.675 -74.588 -19.792 1.00 0.00 H +ATOM 1186 HG LEU A 73 47.148 -75.522 -16.955 1.00 0.00 H +ATOM 1187 HD11 LEU A 73 45.279 -75.350 -19.336 1.00 0.00 H +ATOM 1188 HD12 LEU A 73 45.087 -74.557 -17.772 1.00 0.00 H +ATOM 1189 HD13 LEU A 73 44.944 -76.311 -17.895 1.00 0.00 H +ATOM 1190 HD21 LEU A 73 47.606 -76.878 -19.621 1.00 0.00 H +ATOM 1191 HD22 LEU A 73 46.696 -77.695 -18.353 1.00 0.00 H +ATOM 1192 HD23 LEU A 73 48.365 -77.216 -18.066 1.00 0.00 H +ATOM 1193 N ARG A 74 50.816 -73.775 -19.919 0.45 33.82 N +ATOM 1194 CA ARG A 74 51.580 -72.871 -20.772 0.45 35.33 C +ATOM 1195 C ARG A 74 50.679 -72.283 -21.849 0.45 36.22 C +ATOM 1196 O ARG A 74 50.773 -71.103 -22.184 0.45 36.70 O +ATOM 1197 CB ARG A 74 52.742 -73.625 -21.430 0.45 36.91 C +ATOM 1198 CG ARG A 74 53.726 -74.127 -20.361 0.45 38.62 C +ATOM 1199 CD ARG A 74 54.659 -72.996 -19.906 0.45 39.75 C +ATOM 1200 NE ARG A 74 55.721 -73.545 -19.056 0.45 41.13 N +ATOM 1201 CZ ARG A 74 57.012 -73.395 -19.356 0.45 41.91 C +ATOM 1202 NH1 ARG A 74 57.576 -74.189 -20.225 0.45 41.93 N +ATOM 1203 NH2 ARG A 74 57.711 -72.457 -18.778 0.45 42.75 N +ATOM 1204 H ARG A 74 50.983 -74.740 -19.967 1.00 0.00 H +ATOM 1205 HA ARG A 74 51.968 -72.071 -20.175 1.00 0.00 H +ATOM 1206 HB2 ARG A 74 52.352 -74.469 -21.979 1.00 0.00 H +ATOM 1207 HB3 ARG A 74 53.256 -72.965 -22.111 1.00 0.00 H +ATOM 1208 HG2 ARG A 74 53.173 -74.495 -19.510 1.00 0.00 H +ATOM 1209 HG3 ARG A 74 54.318 -74.929 -20.775 1.00 0.00 H +ATOM 1210 HD2 ARG A 74 55.094 -72.516 -20.772 1.00 0.00 H +ATOM 1211 HD3 ARG A 74 54.096 -72.268 -19.343 1.00 0.00 H +ATOM 1212 HE ARG A 74 55.475 -74.037 -18.245 1.00 0.00 H +ATOM 1213 HH11 ARG A 74 57.040 -74.909 -20.665 1.00 0.00 H +ATOM 1214 HH12 ARG A 74 58.544 -74.077 -20.450 1.00 0.00 H +ATOM 1215 HH21 ARG A 74 57.279 -71.852 -18.110 1.00 0.00 H +ATOM 1216 HH22 ARG A 74 58.678 -72.344 -19.003 1.00 0.00 H +ATOM 1217 N GLY A 75 49.806 -73.126 -22.381 0.25 36.31 N +ATOM 1218 CA GLY A 75 48.874 -72.708 -23.425 0.25 36.07 C +ATOM 1219 C GLY A 75 47.576 -72.191 -22.816 0.25 36.16 C +ATOM 1220 O GLY A 75 47.420 -72.165 -21.595 0.25 36.26 O +ATOM 1221 H GLY A 75 49.788 -74.050 -22.062 1.00 0.00 H +ATOM 1222 HA2 GLY A 75 49.325 -71.925 -24.020 1.00 0.00 H +ATOM 1223 HA3 GLY A 75 48.652 -73.552 -24.060 1.00 0.00 H +ATOM 1224 N GLY A 76 46.647 -71.781 -23.672 0.25 36.05 N +ATOM 1225 CA GLY A 76 45.367 -71.266 -23.201 0.25 36.19 C +ATOM 1226 C GLY A 76 44.610 -70.574 -24.328 0.25 36.20 C +ATOM 1227 O GLY A 76 44.420 -69.372 -24.237 1.00 0.00 O +ATOM 1228 OXT GLY A 76 44.230 -71.255 -25.266 1.00 0.00 O +ATOM 1229 H GLY A 76 46.825 -71.824 -24.635 1.00 0.00 H +ATOM 1230 HA2 GLY A 76 44.773 -72.086 -22.824 1.00 0.00 H +ATOM 1231 HA3 GLY A 76 45.541 -70.558 -22.406 1.00 0.00 H +TER 1232 GLY A 76 +ENDMDL +MODEL 2 +ATOM 1 N MET A 1 54.015 -88.009 9.498 1.00 9.67 N +ATOM 2 CA MET A 1 52.647 -87.443 9.674 1.00 10.38 C +ATOM 3 C MET A 1 51.877 -87.557 8.364 1.00 9.62 C +ATOM 4 O MET A 1 52.467 -87.554 7.283 1.00 9.62 O +ATOM 5 CB MET A 1 52.755 -85.973 10.093 1.00 13.77 C +ATOM 6 CG MET A 1 53.573 -85.198 9.060 1.00 16.29 C +ATOM 7 SD MET A 1 53.941 -83.545 9.709 1.00 17.17 S +ATOM 8 CE MET A 1 53.585 -82.596 8.207 1.00 16.11 C +ATOM 9 H1 MET A 1 54.679 -87.516 10.127 1.00 0.00 H +ATOM 10 H2 MET A 1 54.316 -87.887 8.509 1.00 0.00 H +ATOM 11 H3 MET A 1 54.004 -89.021 9.735 1.00 0.00 H +ATOM 12 HA MET A 1 52.131 -87.997 10.444 1.00 0.00 H +ATOM 13 HB2 MET A 1 51.765 -85.547 10.160 1.00 0.00 H +ATOM 14 HB3 MET A 1 53.240 -85.907 11.053 1.00 0.00 H +ATOM 15 HG2 MET A 1 54.497 -85.722 8.868 1.00 0.00 H +ATOM 16 HG3 MET A 1 53.010 -85.113 8.143 1.00 0.00 H +ATOM 17 HE1 MET A 1 53.656 -81.540 8.426 1.00 0.00 H +ATOM 18 HE2 MET A 1 52.590 -82.823 7.863 1.00 0.00 H +ATOM 19 HE3 MET A 1 54.299 -82.859 7.439 1.00 0.00 H +ATOM 20 N GLN A 2 50.554 -87.663 8.468 1.00 9.27 N +ATOM 21 CA GLN A 2 49.701 -87.785 7.286 1.00 9.07 C +ATOM 22 C GLN A 2 49.120 -86.428 6.916 1.00 8.72 C +ATOM 23 O GLN A 2 48.714 -85.648 7.779 1.00 8.22 O +ATOM 24 CB GLN A 2 48.549 -88.752 7.572 1.00 14.46 C +ATOM 25 CG GLN A 2 49.085 -90.178 7.687 1.00 17.01 C +ATOM 26 CD GLN A 2 47.986 -91.107 8.193 1.00 20.10 C +ATOM 27 OE1 GLN A 2 47.214 -90.733 9.075 1.00 21.89 O +ATOM 28 NE2 GLN A 2 47.871 -92.304 7.685 1.00 19.49 N +ATOM 29 H GLN A 2 50.150 -87.671 9.360 1.00 0.00 H +ATOM 30 HA GLN A 2 50.284 -88.173 6.462 1.00 0.00 H +ATOM 31 HB2 GLN A 2 48.067 -88.472 8.498 1.00 0.00 H +ATOM 32 HB3 GLN A 2 47.832 -88.704 6.766 1.00 0.00 H +ATOM 33 HG2 GLN A 2 49.420 -90.514 6.717 1.00 0.00 H +ATOM 34 HG3 GLN A 2 49.913 -90.195 8.380 1.00 0.00 H +ATOM 35 HE21 GLN A 2 48.489 -92.600 6.985 1.00 0.00 H +ATOM 36 HE22 GLN A 2 47.167 -92.906 8.004 1.00 0.00 H +ATOM 37 N ILE A 3 49.052 -86.178 5.606 1.00 5.87 N +ATOM 38 CA ILE A 3 48.485 -84.943 5.074 1.00 5.07 C +ATOM 39 C ILE A 3 47.471 -85.294 3.986 1.00 4.01 C +ATOM 40 O ILE A 3 47.427 -86.433 3.515 1.00 4.61 O +ATOM 41 CB ILE A 3 49.584 -84.012 4.538 1.00 6.55 C +ATOM 42 CG1 ILE A 3 50.299 -84.621 3.322 1.00 4.72 C +ATOM 43 CG2 ILE A 3 50.615 -83.761 5.643 1.00 5.58 C +ATOM 44 CD1 ILE A 3 51.114 -83.525 2.631 1.00 10.83 C +ATOM 45 H ILE A 3 49.364 -86.855 4.974 1.00 0.00 H +ATOM 46 HA ILE A 3 47.957 -84.421 5.862 1.00 0.00 H +ATOM 47 HB ILE A 3 49.133 -83.069 4.260 1.00 0.00 H +ATOM 48 HG12 ILE A 3 50.959 -85.411 3.650 1.00 0.00 H +ATOM 49 HG13 ILE A 3 49.580 -85.018 2.625 1.00 0.00 H +ATOM 50 HG21 ILE A 3 51.165 -84.671 5.836 1.00 0.00 H +ATOM 51 HG22 ILE A 3 50.109 -83.451 6.545 1.00 0.00 H +ATOM 52 HG23 ILE A 3 51.299 -82.987 5.329 1.00 0.00 H +ATOM 53 HD11 ILE A 3 50.461 -82.704 2.367 1.00 0.00 H +ATOM 54 HD12 ILE A 3 51.571 -83.924 1.737 1.00 0.00 H +ATOM 55 HD13 ILE A 3 51.883 -83.170 3.302 1.00 0.00 H +ATOM 56 N PHE A 4 46.663 -84.308 3.583 1.00 4.55 N +ATOM 57 CA PHE A 4 45.653 -84.530 2.538 1.00 4.68 C +ATOM 58 C PHE A 4 45.824 -83.538 1.393 1.00 5.30 C +ATOM 59 O PHE A 4 46.053 -82.362 1.621 1.00 5.58 O +ATOM 60 CB PHE A 4 44.254 -84.361 3.133 1.00 4.83 C +ATOM 61 CG PHE A 4 44.022 -85.409 4.196 1.00 7.97 C +ATOM 62 CD1 PHE A 4 43.475 -86.650 3.845 1.00 8.34 C +ATOM 63 CD2 PHE A 4 44.350 -85.142 5.531 1.00 6.69 C +ATOM 64 CE1 PHE A 4 43.258 -87.623 4.828 1.00 10.61 C +ATOM 65 CE2 PHE A 4 44.132 -86.117 6.514 1.00 9.10 C +ATOM 66 CZ PHE A 4 43.586 -87.356 6.162 1.00 8.90 C +ATOM 67 H PHE A 4 46.763 -83.414 3.959 1.00 0.00 H +ATOM 68 HA PHE A 4 45.746 -85.533 2.150 1.00 0.00 H +ATOM 69 HB2 PHE A 4 44.164 -83.379 3.570 1.00 0.00 H +ATOM 70 HB3 PHE A 4 43.516 -84.469 2.359 1.00 0.00 H +ATOM 71 HD1 PHE A 4 43.222 -86.856 2.816 1.00 0.00 H +ATOM 72 HD2 PHE A 4 44.772 -84.186 5.803 1.00 0.00 H +ATOM 73 HE1 PHE A 4 42.837 -88.579 4.557 1.00 0.00 H +ATOM 74 HE2 PHE A 4 44.384 -85.913 7.543 1.00 0.00 H +ATOM 75 HZ PHE A 4 43.419 -88.107 6.920 1.00 0.00 H +ATOM 76 N VAL A 5 45.666 -84.019 0.155 1.00 4.44 N +ATOM 77 CA VAL A 5 45.755 -83.146 -1.025 1.00 3.87 C +ATOM 78 C VAL A 5 44.437 -83.228 -1.792 1.00 4.93 C +ATOM 79 O VAL A 5 44.017 -84.311 -2.190 1.00 6.84 O +ATOM 80 CB VAL A 5 46.906 -83.566 -1.946 1.00 2.99 C +ATOM 81 CG1 VAL A 5 46.997 -82.574 -3.114 1.00 5.28 C +ATOM 82 CG2 VAL A 5 48.228 -83.535 -1.168 1.00 9.13 C +ATOM 83 H VAL A 5 45.453 -84.965 0.028 1.00 0.00 H +ATOM 84 HA VAL A 5 45.919 -82.125 -0.710 1.00 0.00 H +ATOM 85 HB VAL A 5 46.725 -84.561 -2.326 1.00 0.00 H +ATOM 86 HG11 VAL A 5 46.110 -82.654 -3.727 1.00 0.00 H +ATOM 87 HG12 VAL A 5 47.867 -82.799 -3.714 1.00 0.00 H +ATOM 88 HG13 VAL A 5 47.077 -81.568 -2.729 1.00 0.00 H +ATOM 89 HG21 VAL A 5 48.544 -82.508 -1.028 1.00 0.00 H +ATOM 90 HG22 VAL A 5 48.985 -84.071 -1.720 1.00 0.00 H +ATOM 91 HG23 VAL A 5 48.089 -84.000 -0.203 1.00 0.00 H +ATOM 92 N LYS A 6 43.794 -82.081 -2.022 1.00 6.04 N +ATOM 93 CA LYS A 6 42.531 -82.054 -2.773 1.00 6.12 C +ATOM 94 C LYS A 6 42.775 -81.611 -4.214 1.00 6.57 C +ATOM 95 O LYS A 6 43.592 -80.727 -4.476 1.00 5.76 O +ATOM 96 CB LYS A 6 41.508 -81.108 -2.107 1.00 7.45 C +ATOM 97 CG LYS A 6 40.671 -81.882 -1.076 1.00 11.12 C +ATOM 98 CD LYS A 6 39.611 -80.960 -0.485 1.00 14.54 C +ATOM 99 CE LYS A 6 38.688 -81.762 0.435 1.00 18.84 C +ATOM 100 NZ LYS A 6 37.743 -80.838 1.122 1.00 20.55 N +ATOM 101 H LYS A 6 44.181 -81.240 -1.703 1.00 0.00 H +ATOM 102 HA LYS A 6 42.118 -83.051 -2.794 1.00 0.00 H +ATOM 103 HB2 LYS A 6 42.038 -80.311 -1.604 1.00 0.00 H +ATOM 104 HB3 LYS A 6 40.859 -80.689 -2.864 1.00 0.00 H +ATOM 105 HG2 LYS A 6 40.185 -82.716 -1.561 1.00 0.00 H +ATOM 106 HG3 LYS A 6 41.310 -82.244 -0.285 1.00 0.00 H +ATOM 107 HD2 LYS A 6 40.093 -80.177 0.079 1.00 0.00 H +ATOM 108 HD3 LYS A 6 39.031 -80.528 -1.284 1.00 0.00 H +ATOM 109 HE2 LYS A 6 38.130 -82.477 -0.152 1.00 0.00 H +ATOM 110 HE3 LYS A 6 39.280 -82.286 1.171 1.00 0.00 H +ATOM 111 HZ1 LYS A 6 37.890 -80.890 2.149 1.00 0.00 H +ATOM 112 HZ2 LYS A 6 36.764 -81.113 0.897 1.00 0.00 H +ATOM 113 HZ3 LYS A 6 37.912 -79.865 0.798 1.00 0.00 H +ATOM 114 N THR A 7 42.041 -82.232 -5.148 1.00 7.41 N +ATOM 115 CA THR A 7 42.165 -81.894 -6.566 1.00 7.48 C +ATOM 116 C THR A 7 40.981 -81.044 -7.035 1.00 8.75 C +ATOM 117 O THR A 7 39.936 -80.977 -6.388 1.00 8.58 O +ATOM 118 CB THR A 7 42.228 -83.160 -7.419 1.00 9.61 C +ATOM 119 OG1 THR A 7 40.954 -83.785 -7.448 1.00 11.78 O +ATOM 120 CG2 THR A 7 43.267 -84.131 -6.857 1.00 9.17 C +ATOM 121 H THR A 7 41.403 -82.919 -4.875 1.00 0.00 H +ATOM 122 HA THR A 7 43.085 -81.337 -6.705 1.00 0.00 H +ATOM 123 HB THR A 7 42.528 -82.896 -8.423 1.00 0.00 H +ATOM 124 HG1 THR A 7 40.730 -84.044 -6.552 1.00 0.00 H +ATOM 125 HG21 THR A 7 42.868 -84.616 -5.978 1.00 0.00 H +ATOM 126 HG22 THR A 7 44.161 -83.586 -6.593 1.00 0.00 H +ATOM 127 HG23 THR A 7 43.505 -84.875 -7.602 1.00 0.00 H +ATOM 128 N LEU A 8 41.184 -80.410 -8.160 1.00 9.84 N +ATOM 129 CA LEU A 8 40.148 -79.552 -8.740 1.00 14.15 C +ATOM 130 C LEU A 8 38.904 -80.348 -9.125 1.00 17.37 C +ATOM 131 O LEU A 8 37.853 -79.762 -9.383 1.00 17.01 O +ATOM 132 CB LEU A 8 40.675 -78.825 -9.975 1.00 16.63 C +ATOM 133 CG LEU A 8 41.834 -77.912 -9.578 1.00 18.88 C +ATOM 134 CD1 LEU A 8 42.484 -77.349 -10.846 1.00 19.31 C +ATOM 135 CD2 LEU A 8 41.337 -76.754 -8.687 1.00 18.59 C +ATOM 136 H LEU A 8 42.072 -80.504 -8.612 1.00 0.00 H +ATOM 137 HA LEU A 8 39.863 -78.817 -8.006 1.00 0.00 H +ATOM 138 HB2 LEU A 8 41.021 -79.551 -10.698 1.00 0.00 H +ATOM 139 HB3 LEU A 8 39.884 -78.234 -10.411 1.00 0.00 H +ATOM 140 HG LEU A 8 42.558 -78.496 -9.039 1.00 0.00 H +ATOM 141 HD11 LEU A 8 42.844 -78.163 -11.457 1.00 0.00 H +ATOM 142 HD12 LEU A 8 43.311 -76.710 -10.573 1.00 0.00 H +ATOM 143 HD13 LEU A 8 41.756 -76.776 -11.401 1.00 0.00 H +ATOM 144 HD21 LEU A 8 41.324 -77.073 -7.656 1.00 0.00 H +ATOM 145 HD22 LEU A 8 40.341 -76.461 -8.984 1.00 0.00 H +ATOM 146 HD23 LEU A 8 42.001 -75.906 -8.786 1.00 0.00 H +ATOM 147 N THR A 9 39.013 -81.679 -9.177 1.00 18.33 N +ATOM 148 CA THR A 9 37.863 -82.512 -9.550 1.00 19.24 C +ATOM 149 C THR A 9 37.123 -83.031 -8.319 1.00 19.48 C +ATOM 150 O THR A 9 36.126 -83.743 -8.438 1.00 23.14 O +ATOM 151 CB THR A 9 38.286 -83.666 -10.463 1.00 18.97 C +ATOM 152 OG1 THR A 9 39.127 -84.550 -9.736 1.00 20.24 O +ATOM 153 CG2 THR A 9 39.047 -83.123 -11.673 1.00 19.70 C +ATOM 154 H THR A 9 39.869 -82.104 -8.964 1.00 0.00 H +ATOM 155 HA THR A 9 37.144 -81.893 -10.069 1.00 0.00 H +ATOM 156 HB THR A 9 37.410 -84.201 -10.796 1.00 0.00 H +ATOM 157 HG1 THR A 9 38.806 -85.444 -9.872 1.00 0.00 H +ATOM 158 HG21 THR A 9 39.959 -82.649 -11.341 1.00 0.00 H +ATOM 159 HG22 THR A 9 38.433 -82.402 -12.192 1.00 0.00 H +ATOM 160 HG23 THR A 9 39.287 -83.938 -12.340 1.00 0.00 H +ATOM 161 N GLY A 10 37.583 -82.623 -7.137 1.00 19.43 N +ATOM 162 CA GLY A 10 36.920 -83.004 -5.889 1.00 18.74 C +ATOM 163 C GLY A 10 37.482 -84.270 -5.252 1.00 17.62 C +ATOM 164 O GLY A 10 36.873 -84.847 -4.351 1.00 19.74 O +ATOM 165 H GLY A 10 38.357 -82.022 -7.104 1.00 0.00 H +ATOM 166 HA2 GLY A 10 37.028 -82.194 -5.183 1.00 0.00 H +ATOM 167 HA3 GLY A 10 35.865 -83.150 -6.082 1.00 0.00 H +ATOM 168 N LYS A 11 38.648 -84.698 -5.729 1.00 13.56 N +ATOM 169 CA LYS A 11 39.270 -85.906 -5.184 1.00 11.91 C +ATOM 170 C LYS A 11 40.206 -85.550 -4.034 1.00 10.18 C +ATOM 171 O LYS A 11 40.912 -84.550 -4.112 1.00 9.10 O +ATOM 172 CB LYS A 11 40.091 -86.627 -6.255 1.00 13.43 C +ATOM 173 CG LYS A 11 40.523 -88.001 -5.743 1.00 16.69 C +ATOM 174 CD LYS A 11 41.342 -88.709 -6.824 1.00 17.92 C +ATOM 175 CE LYS A 11 41.779 -90.084 -6.316 1.00 20.81 C +ATOM 176 NZ LYS A 11 42.547 -90.786 -7.383 1.00 21.93 N +ATOM 177 H LYS A 11 39.106 -84.198 -6.439 1.00 0.00 H +ATOM 178 HA LYS A 11 38.488 -86.574 -4.844 1.00 0.00 H +ATOM 179 HB2 LYS A 11 39.499 -86.737 -7.152 1.00 0.00 H +ATOM 180 HB3 LYS A 11 40.968 -86.041 -6.487 1.00 0.00 H +ATOM 181 HG2 LYS A 11 41.124 -87.881 -4.853 1.00 0.00 H +ATOM 182 HG3 LYS A 11 39.648 -88.591 -5.512 1.00 0.00 H +ATOM 183 HD2 LYS A 11 40.737 -88.827 -7.712 1.00 0.00 H +ATOM 184 HD3 LYS A 11 42.214 -88.118 -7.059 1.00 0.00 H +ATOM 185 HE2 LYS A 11 42.404 -89.963 -5.444 1.00 0.00 H +ATOM 186 HE3 LYS A 11 40.907 -90.665 -6.056 1.00 0.00 H +ATOM 187 HZ1 LYS A 11 43.459 -90.308 -7.527 1.00 0.00 H +ATOM 188 HZ2 LYS A 11 42.003 -90.769 -8.270 1.00 0.00 H +ATOM 189 HZ3 LYS A 11 42.717 -91.771 -7.098 1.00 0.00 H +ATOM 190 N THR A 12 40.246 -86.382 -2.986 1.00 9.63 N +ATOM 191 CA THR A 12 41.159 -86.126 -1.857 1.00 9.85 C +ATOM 192 C THR A 12 42.161 -87.275 -1.768 1.00 11.66 C +ATOM 193 O THR A 12 41.767 -88.439 -1.710 1.00 12.33 O +ATOM 194 CB THR A 12 40.384 -86.005 -0.540 1.00 10.85 C +ATOM 195 OG1 THR A 12 39.461 -84.929 -0.638 1.00 10.91 O +ATOM 196 CG2 THR A 12 41.371 -85.713 0.596 1.00 9.63 C +ATOM 197 H THR A 12 39.683 -87.184 -2.980 1.00 0.00 H +ATOM 198 HA THR A 12 41.697 -85.203 -2.037 1.00 0.00 H +ATOM 199 HB THR A 12 39.859 -86.925 -0.337 1.00 0.00 H +ATOM 200 HG1 THR A 12 39.550 -84.540 -1.512 1.00 0.00 H +ATOM 201 HG21 THR A 12 41.880 -86.624 0.875 1.00 0.00 H +ATOM 202 HG22 THR A 12 40.832 -85.328 1.449 1.00 0.00 H +ATOM 203 HG23 THR A 12 42.096 -84.980 0.271 1.00 0.00 H +ATOM 204 N ILE A 13 43.457 -86.949 -1.738 1.00 10.42 N +ATOM 205 CA ILE A 13 44.502 -87.976 -1.632 1.00 11.84 C +ATOM 206 C ILE A 13 45.194 -87.878 -0.277 1.00 10.55 C +ATOM 207 O ILE A 13 45.495 -86.785 0.196 1.00 11.92 O +ATOM 208 CB ILE A 13 45.575 -87.810 -2.721 1.00 14.86 C +ATOM 209 CG1 ILE A 13 44.895 -87.501 -4.055 1.00 14.87 C +ATOM 210 CG2 ILE A 13 46.390 -89.101 -2.845 1.00 17.08 C +ATOM 211 CD1 ILE A 13 45.926 -87.504 -5.185 1.00 16.46 C +ATOM 212 H ILE A 13 43.716 -86.005 -1.784 1.00 0.00 H +ATOM 213 HA ILE A 13 44.057 -88.959 -1.714 1.00 0.00 H +ATOM 214 HB ILE A 13 46.236 -86.994 -2.459 1.00 0.00 H +ATOM 215 HG12 ILE A 13 44.139 -88.244 -4.256 1.00 0.00 H +ATOM 216 HG13 ILE A 13 44.436 -86.525 -4.002 1.00 0.00 H +ATOM 217 HG21 ILE A 13 45.807 -89.847 -3.364 1.00 0.00 H +ATOM 218 HG22 ILE A 13 46.642 -89.463 -1.860 1.00 0.00 H +ATOM 219 HG23 ILE A 13 47.296 -88.903 -3.399 1.00 0.00 H +ATOM 220 HD11 ILE A 13 46.196 -88.523 -5.425 1.00 0.00 H +ATOM 221 HD12 ILE A 13 46.806 -86.963 -4.870 1.00 0.00 H +ATOM 222 HD13 ILE A 13 45.503 -87.028 -6.057 1.00 0.00 H +ATOM 223 N THR A 14 45.468 -89.035 0.333 1.00 9.39 N +ATOM 224 CA THR A 14 46.154 -89.071 1.624 1.00 9.63 C +ATOM 225 C THR A 14 47.609 -89.466 1.400 1.00 11.20 C +ATOM 226 O THR A 14 47.889 -90.434 0.694 1.00 11.63 O +ATOM 227 CB THR A 14 45.483 -90.085 2.553 1.00 10.38 C +ATOM 228 OG1 THR A 14 44.127 -89.712 2.757 1.00 16.30 O +ATOM 229 CG2 THR A 14 46.215 -90.115 3.895 1.00 11.66 C +ATOM 230 H THR A 14 45.222 -89.878 -0.085 1.00 0.00 H +ATOM 231 HA THR A 14 46.118 -88.091 2.083 1.00 0.00 H +ATOM 232 HB THR A 14 45.522 -91.066 2.104 1.00 0.00 H +ATOM 233 HG1 THR A 14 44.116 -88.824 3.122 1.00 0.00 H +ATOM 234 HG21 THR A 14 45.635 -90.679 4.609 1.00 0.00 H +ATOM 235 HG22 THR A 14 46.348 -89.106 4.255 1.00 0.00 H +ATOM 236 HG23 THR A 14 47.181 -90.582 3.767 1.00 0.00 H +ATOM 237 N LEU A 15 48.536 -88.710 1.990 1.00 8.29 N +ATOM 238 CA LEU A 15 49.967 -88.994 1.830 1.00 9.03 C +ATOM 239 C LEU A 15 50.654 -89.100 3.182 1.00 8.59 C +ATOM 240 O LEU A 15 50.286 -88.408 4.129 1.00 7.79 O +ATOM 241 CB LEU A 15 50.629 -87.868 1.030 1.00 11.08 C +ATOM 242 CG LEU A 15 50.001 -87.770 -0.367 1.00 15.79 C +ATOM 243 CD1 LEU A 15 50.567 -86.539 -1.083 1.00 15.88 C +ATOM 244 CD2 LEU A 15 50.321 -89.037 -1.185 1.00 15.27 C +ATOM 245 H LEU A 15 48.258 -87.949 2.541 1.00 0.00 H +ATOM 246 HA LEU A 15 50.095 -89.921 1.289 1.00 0.00 H +ATOM 247 HB2 LEU A 15 50.489 -86.931 1.550 1.00 0.00 H +ATOM 248 HB3 LEU A 15 51.685 -88.068 0.935 1.00 0.00 H +ATOM 249 HG LEU A 15 48.930 -87.663 -0.268 1.00 0.00 H +ATOM 250 HD11 LEU A 15 50.470 -85.674 -0.443 1.00 0.00 H +ATOM 251 HD12 LEU A 15 50.020 -86.373 -1.999 1.00 0.00 H +ATOM 252 HD13 LEU A 15 51.610 -86.704 -1.310 1.00 0.00 H +ATOM 253 HD21 LEU A 15 49.591 -89.802 -0.964 1.00 0.00 H +ATOM 254 HD22 LEU A 15 51.307 -89.399 -0.934 1.00 0.00 H +ATOM 255 HD23 LEU A 15 50.285 -88.808 -2.241 1.00 0.00 H +ATOM 256 N GLU A 16 51.705 -89.915 3.245 1.00 11.04 N +ATOM 257 CA GLU A 16 52.503 -90.042 4.462 1.00 11.50 C +ATOM 258 C GLU A 16 53.770 -89.234 4.223 1.00 10.13 C +ATOM 259 O GLU A 16 54.492 -89.474 3.255 1.00 9.83 O +ATOM 260 CB GLU A 16 52.830 -91.513 4.751 1.00 17.22 C +ATOM 261 CG GLU A 16 53.668 -91.625 6.031 1.00 23.33 C +ATOM 262 CD GLU A 16 52.833 -91.221 7.241 1.00 26.99 C +ATOM 263 OE1 GLU A 16 51.619 -91.241 7.132 1.00 28.86 O +ATOM 264 OE2 GLU A 16 53.420 -90.900 8.261 1.00 28.90 O +ATOM 265 H GLU A 16 51.983 -90.398 2.437 1.00 0.00 H +ATOM 266 HA GLU A 16 51.956 -89.608 5.291 1.00 0.00 H +ATOM 267 HB2 GLU A 16 51.910 -92.065 4.877 1.00 0.00 H +ATOM 268 HB3 GLU A 16 53.386 -91.926 3.923 1.00 0.00 H +ATOM 269 HG2 GLU A 16 53.999 -92.646 6.151 1.00 0.00 H +ATOM 270 HG3 GLU A 16 54.529 -90.979 5.959 1.00 0.00 H +ATOM 271 N VAL A 17 54.026 -88.254 5.085 1.00 8.99 N +ATOM 272 CA VAL A 17 55.199 -87.395 4.930 1.00 8.85 C +ATOM 273 C VAL A 17 55.851 -87.096 6.270 1.00 8.04 C +ATOM 274 O VAL A 17 55.271 -87.321 7.332 1.00 8.99 O +ATOM 275 CB VAL A 17 54.785 -86.066 4.293 1.00 9.78 C +ATOM 276 CG1 VAL A 17 54.199 -86.304 2.900 1.00 12.05 C +ATOM 277 CG2 VAL A 17 53.739 -85.393 5.185 1.00 10.54 C +ATOM 278 H VAL A 17 53.418 -88.103 5.838 1.00 0.00 H +ATOM 279 HA VAL A 17 55.922 -87.875 4.286 1.00 0.00 H +ATOM 280 HB VAL A 17 55.651 -85.425 4.211 1.00 0.00 H +ATOM 281 HG11 VAL A 17 53.989 -85.354 2.430 1.00 0.00 H +ATOM 282 HG12 VAL A 17 53.285 -86.873 2.986 1.00 0.00 H +ATOM 283 HG13 VAL A 17 54.909 -86.853 2.300 1.00 0.00 H +ATOM 284 HG21 VAL A 17 52.980 -86.112 5.456 1.00 0.00 H +ATOM 285 HG22 VAL A 17 53.283 -84.574 4.650 1.00 0.00 H +ATOM 286 HG23 VAL A 17 54.215 -85.019 6.079 1.00 0.00 H +ATOM 287 N GLU A 18 57.051 -86.531 6.189 1.00 7.29 N +ATOM 288 CA GLU A 18 57.802 -86.118 7.373 1.00 7.08 C +ATOM 289 C GLU A 18 57.989 -84.599 7.285 1.00 6.45 C +ATOM 290 O GLU A 18 58.056 -84.070 6.176 1.00 5.28 O +ATOM 291 CB GLU A 18 59.163 -86.816 7.415 1.00 10.28 C +ATOM 292 CG GLU A 18 58.964 -88.320 7.615 1.00 12.65 C +ATOM 293 CD GLU A 18 58.458 -88.600 9.027 1.00 14.15 C +ATOM 294 OE1 GLU A 18 58.834 -87.867 9.927 1.00 14.33 O +ATOM 295 OE2 GLU A 18 57.702 -89.544 9.187 1.00 18.17 O +ATOM 296 H GLU A 18 57.432 -86.352 5.300 1.00 0.00 H +ATOM 297 HA GLU A 18 57.231 -86.371 8.250 1.00 0.00 H +ATOM 298 HB2 GLU A 18 59.692 -86.645 6.488 1.00 0.00 H +ATOM 299 HB3 GLU A 18 59.744 -86.414 8.231 1.00 0.00 H +ATOM 300 HG2 GLU A 18 58.242 -88.681 6.898 1.00 0.00 H +ATOM 301 HG3 GLU A 18 59.904 -88.829 7.464 1.00 0.00 H +ATOM 302 N PRO A 19 58.061 -83.864 8.375 1.00 7.24 N +ATOM 303 CA PRO A 19 58.224 -82.392 8.277 1.00 7.07 C +ATOM 304 C PRO A 19 59.467 -81.984 7.487 1.00 6.65 C +ATOM 305 O PRO A 19 59.533 -80.877 6.947 1.00 6.37 O +ATOM 306 CB PRO A 19 58.293 -81.884 9.732 1.00 7.61 C +ATOM 307 CG PRO A 19 57.711 -83.005 10.547 1.00 8.16 C +ATOM 308 CD PRO A 19 58.002 -84.306 9.779 1.00 7.49 C +ATOM 309 HA PRO A 19 57.343 -81.969 7.809 1.00 0.00 H +ATOM 310 HB2 PRO A 19 59.321 -81.700 10.024 1.00 0.00 H +ATOM 311 HB3 PRO A 19 57.701 -80.988 9.856 1.00 0.00 H +ATOM 312 HG2 PRO A 19 58.156 -83.045 11.533 1.00 0.00 H +ATOM 313 HG3 PRO A 19 56.641 -82.880 10.631 1.00 0.00 H +ATOM 314 HD2 PRO A 19 58.956 -84.733 10.062 1.00 0.00 H +ATOM 315 HD3 PRO A 19 57.199 -85.007 9.916 1.00 0.00 H +ATOM 316 N SER A 20 60.457 -82.878 7.439 1.00 6.80 N +ATOM 317 CA SER A 20 61.705 -82.602 6.734 1.00 6.28 C +ATOM 318 C SER A 20 61.607 -82.931 5.248 1.00 8.45 C +ATOM 319 O SER A 20 62.554 -82.689 4.501 1.00 7.26 O +ATOM 320 CB SER A 20 62.849 -83.401 7.355 1.00 8.57 C +ATOM 321 OG SER A 20 62.472 -84.767 7.457 1.00 11.13 O +ATOM 322 H SER A 20 60.350 -83.736 7.901 1.00 0.00 H +ATOM 323 HA SER A 20 61.934 -81.550 6.834 1.00 0.00 H +ATOM 324 HB2 SER A 20 63.723 -83.320 6.731 1.00 0.00 H +ATOM 325 HB3 SER A 20 63.073 -83.001 8.334 1.00 0.00 H +ATOM 326 HG SER A 20 61.552 -84.801 7.728 1.00 0.00 H +ATOM 327 N ASP A 21 60.466 -83.455 4.802 1.00 7.50 N +ATOM 328 CA ASP A 21 60.306 -83.763 3.386 1.00 7.70 C +ATOM 329 C ASP A 21 60.189 -82.452 2.633 1.00 7.08 C +ATOM 330 O ASP A 21 59.546 -81.496 3.088 1.00 8.11 O +ATOM 331 CB ASP A 21 59.043 -84.606 3.163 1.00 11.00 C +ATOM 332 CG ASP A 21 59.295 -86.060 3.555 1.00 15.32 C +ATOM 333 OD1 ASP A 21 60.448 -86.423 3.715 1.00 18.03 O +ATOM 334 OD2 ASP A 21 58.326 -86.789 3.689 1.00 14.36 O +ATOM 335 H ASP A 21 59.710 -83.599 5.408 1.00 0.00 H +ATOM 336 HA ASP A 21 61.170 -84.311 3.040 1.00 0.00 H +ATOM 337 HB2 ASP A 21 58.241 -84.211 3.770 1.00 0.00 H +ATOM 338 HB3 ASP A 21 58.760 -84.559 2.122 1.00 0.00 H +ATOM 339 N THR A 22 60.793 -82.442 1.441 1.00 5.37 N +ATOM 340 CA THR A 22 60.736 -81.280 0.576 1.00 6.01 C +ATOM 341 C THR A 22 59.485 -81.338 -0.283 1.00 8.01 C +ATOM 342 O THR A 22 58.925 -82.405 -0.520 1.00 8.11 O +ATOM 343 CB THR A 22 61.959 -81.189 -0.334 1.00 8.92 C +ATOM 344 OG1 THR A 22 62.042 -82.348 -1.150 1.00 10.22 O +ATOM 345 CG2 THR A 22 63.241 -81.030 0.488 1.00 9.65 C +ATOM 346 H THR A 22 61.262 -83.245 1.133 1.00 0.00 H +ATOM 347 HA THR A 22 60.704 -80.400 1.180 1.00 0.00 H +ATOM 348 HB THR A 22 61.846 -80.315 -0.958 1.00 0.00 H +ATOM 349 HG1 THR A 22 62.092 -82.063 -2.065 1.00 0.00 H +ATOM 350 HG21 THR A 22 63.326 -80.005 0.830 1.00 0.00 H +ATOM 351 HG22 THR A 22 64.095 -81.276 -0.126 1.00 0.00 H +ATOM 352 HG23 THR A 22 63.207 -81.691 1.340 1.00 0.00 H +ATOM 353 N ILE A 23 59.077 -80.178 -0.759 1.00 8.32 N +ATOM 354 CA ILE A 23 57.909 -80.069 -1.622 1.00 9.92 C +ATOM 355 C ILE A 23 58.131 -80.872 -2.907 1.00 10.01 C +ATOM 356 O ILE A 23 57.220 -81.548 -3.381 1.00 8.71 O +ATOM 357 CB ILE A 23 57.646 -78.591 -1.908 1.00 10.78 C +ATOM 358 CG1 ILE A 23 57.248 -77.870 -0.607 1.00 11.38 C +ATOM 359 CG2 ILE A 23 56.553 -78.436 -2.967 1.00 10.90 C +ATOM 360 CD1 ILE A 23 55.987 -78.480 0.016 1.00 12.30 C +ATOM 361 H ILE A 23 59.583 -79.366 -0.527 1.00 0.00 H +ATOM 362 HA ILE A 23 57.053 -80.492 -1.127 1.00 0.00 H +ATOM 363 HB ILE A 23 58.550 -78.150 -2.274 1.00 0.00 H +ATOM 364 HG12 ILE A 23 58.066 -77.954 0.088 1.00 0.00 H +ATOM 365 HG13 ILE A 23 57.072 -76.827 -0.809 1.00 0.00 H +ATOM 366 HG21 ILE A 23 56.965 -78.652 -3.942 1.00 0.00 H +ATOM 367 HG22 ILE A 23 56.176 -77.424 -2.951 1.00 0.00 H +ATOM 368 HG23 ILE A 23 55.748 -79.124 -2.757 1.00 0.00 H +ATOM 369 HD11 ILE A 23 56.270 -79.302 0.651 1.00 0.00 H +ATOM 370 HD12 ILE A 23 55.322 -78.833 -0.756 1.00 0.00 H +ATOM 371 HD13 ILE A 23 55.484 -77.729 0.608 1.00 0.00 H +ATOM 372 N GLU A 24 59.346 -80.824 -3.454 1.00 9.54 N +ATOM 373 CA GLU A 24 59.651 -81.591 -4.666 1.00 11.81 C +ATOM 374 C GLU A 24 59.433 -83.072 -4.376 1.00 11.14 C +ATOM 375 O GLU A 24 58.951 -83.815 -5.228 1.00 10.62 O +ATOM 376 CB GLU A 24 61.104 -81.358 -5.094 1.00 19.24 C +ATOM 377 CG GLU A 24 61.394 -82.124 -6.389 1.00 27.76 C +ATOM 378 CD GLU A 24 62.839 -81.893 -6.818 1.00 32.92 C +ATOM 379 OE1 GLU A 24 63.559 -81.243 -6.079 1.00 34.80 O +ATOM 380 OE2 GLU A 24 63.203 -82.369 -7.881 1.00 36.51 O +ATOM 381 H GLU A 24 60.048 -80.288 -3.029 1.00 0.00 H +ATOM 382 HA GLU A 24 58.981 -81.284 -5.455 1.00 0.00 H +ATOM 383 HB2 GLU A 24 61.267 -80.305 -5.253 1.00 0.00 H +ATOM 384 HB3 GLU A 24 61.767 -81.709 -4.317 1.00 0.00 H +ATOM 385 HG2 GLU A 24 61.236 -83.180 -6.227 1.00 0.00 H +ATOM 386 HG3 GLU A 24 60.730 -81.778 -7.167 1.00 0.00 H +ATOM 387 N ASN A 25 59.789 -83.490 -3.169 1.00 9.43 N +ATOM 388 CA ASN A 25 59.616 -84.889 -2.791 1.00 10.96 C +ATOM 389 C ASN A 25 58.127 -85.219 -2.729 1.00 9.68 C +ATOM 390 O ASN A 25 57.698 -86.267 -3.208 1.00 9.33 O +ATOM 391 CB ASN A 25 60.274 -85.165 -1.443 1.00 16.78 C +ATOM 392 CG ASN A 25 60.301 -86.666 -1.184 1.00 22.31 C +ATOM 393 OD1 ASN A 25 59.515 -87.412 -1.767 1.00 25.66 O +ATOM 394 ND2 ASN A 25 61.172 -87.156 -0.349 1.00 24.70 N +ATOM 395 H ASN A 25 60.172 -82.851 -2.523 1.00 0.00 H +ATOM 396 HA ASN A 25 60.075 -85.511 -3.545 1.00 0.00 H +ATOM 397 HB2 ASN A 25 61.285 -84.782 -1.451 1.00 0.00 H +ATOM 398 HB3 ASN A 25 59.712 -84.676 -0.662 1.00 0.00 H +ATOM 399 HD21 ASN A 25 61.802 -86.559 0.104 1.00 0.00 H +ATOM 400 HD22 ASN A 25 61.198 -88.120 -0.177 1.00 0.00 H +ATOM 401 N VAL A 26 57.340 -84.313 -2.151 1.00 6.52 N +ATOM 402 CA VAL A 26 55.899 -84.526 -2.059 1.00 5.53 C +ATOM 403 C VAL A 26 55.311 -84.650 -3.465 1.00 4.42 C +ATOM 404 O VAL A 26 54.466 -85.513 -3.712 1.00 3.40 O +ATOM 405 CB VAL A 26 55.219 -83.387 -1.293 1.00 3.86 C +ATOM 406 CG1 VAL A 26 53.698 -83.533 -1.390 1.00 7.25 C +ATOM 407 CG2 VAL A 26 55.652 -83.419 0.175 1.00 8.12 C +ATOM 408 H VAL A 26 57.733 -83.488 -1.796 1.00 0.00 H +ATOM 409 HA VAL A 26 55.703 -85.470 -1.575 1.00 0.00 H +ATOM 410 HB VAL A 26 55.511 -82.444 -1.732 1.00 0.00 H +ATOM 411 HG11 VAL A 26 53.424 -84.564 -1.218 1.00 0.00 H +ATOM 412 HG12 VAL A 26 53.369 -83.232 -2.374 1.00 0.00 H +ATOM 413 HG13 VAL A 26 53.227 -82.907 -0.645 1.00 0.00 H +ATOM 414 HG21 VAL A 26 55.134 -84.217 0.686 1.00 0.00 H +ATOM 415 HG22 VAL A 26 55.409 -82.476 0.641 1.00 0.00 H +ATOM 416 HG23 VAL A 26 56.717 -83.585 0.234 1.00 0.00 H +ATOM 417 N LYS A 27 55.769 -83.803 -4.400 1.00 2.64 N +ATOM 418 CA LYS A 27 55.281 -83.863 -5.773 1.00 4.14 C +ATOM 419 C LYS A 27 55.587 -85.237 -6.358 1.00 5.58 C +ATOM 420 O LYS A 27 54.783 -85.805 -7.092 1.00 4.11 O +ATOM 421 CB LYS A 27 55.994 -82.849 -6.667 1.00 3.97 C +ATOM 422 CG LYS A 27 55.736 -81.388 -6.243 1.00 7.45 C +ATOM 423 CD LYS A 27 55.731 -80.509 -7.515 1.00 9.02 C +ATOM 424 CE LYS A 27 55.832 -79.007 -7.156 1.00 12.90 C +ATOM 425 NZ LYS A 27 56.708 -78.329 -8.151 1.00 15.47 N +ATOM 426 H LYS A 27 56.447 -83.139 -4.168 1.00 0.00 H +ATOM 427 HA LYS A 27 54.218 -83.684 -5.795 1.00 0.00 H +ATOM 428 HB2 LYS A 27 57.057 -83.042 -6.636 1.00 0.00 H +ATOM 429 HB3 LYS A 27 55.644 -82.999 -7.679 1.00 0.00 H +ATOM 430 HG2 LYS A 27 54.780 -81.267 -5.760 1.00 0.00 H +ATOM 431 HG3 LYS A 27 56.547 -81.013 -5.634 1.00 0.00 H +ATOM 432 HD2 LYS A 27 56.574 -80.779 -8.134 1.00 0.00 H +ATOM 433 HD3 LYS A 27 54.821 -80.687 -8.062 1.00 0.00 H +ATOM 434 HE2 LYS A 27 54.850 -78.559 -7.188 1.00 0.00 H +ATOM 435 HE3 LYS A 27 56.251 -78.881 -6.168 1.00 0.00 H +ATOM 436 HZ1 LYS A 27 56.409 -78.590 -9.111 1.00 0.00 H +ATOM 437 HZ2 LYS A 27 57.695 -78.624 -8.001 1.00 0.00 H +ATOM 438 HZ3 LYS A 27 56.632 -77.298 -8.035 1.00 0.00 H +ATOM 439 N ALA A 28 56.774 -85.750 -6.040 1.00 6.61 N +ATOM 440 CA ALA A 28 57.193 -87.045 -6.557 1.00 7.74 C +ATOM 441 C ALA A 28 56.262 -88.145 -6.062 1.00 9.17 C +ATOM 442 O ALA A 28 55.925 -89.064 -6.807 1.00 11.45 O +ATOM 443 CB ALA A 28 58.640 -87.344 -6.160 1.00 7.68 C +ATOM 444 H ALA A 28 57.382 -85.242 -5.464 1.00 0.00 H +ATOM 445 HA ALA A 28 57.134 -87.012 -7.636 1.00 0.00 H +ATOM 446 HB1 ALA A 28 58.950 -88.278 -6.603 1.00 0.00 H +ATOM 447 HB2 ALA A 28 58.709 -87.414 -5.084 1.00 0.00 H +ATOM 448 HB3 ALA A 28 59.281 -86.548 -6.510 1.00 0.00 H +ATOM 449 N LYS A 29 55.828 -88.037 -4.814 1.00 8.96 N +ATOM 450 CA LYS A 29 54.914 -89.027 -4.260 1.00 7.90 C +ATOM 451 C LYS A 29 53.578 -88.968 -5.005 1.00 6.92 C +ATOM 452 O LYS A 29 52.986 -90.000 -5.310 1.00 6.87 O +ATOM 453 CB LYS A 29 54.659 -88.766 -2.775 1.00 10.28 C +ATOM 454 CG LYS A 29 55.907 -89.070 -1.944 1.00 14.94 C +ATOM 455 CD LYS A 29 55.578 -88.788 -0.478 1.00 19.69 C +ATOM 456 CE LYS A 29 56.789 -89.062 0.415 1.00 22.63 C +ATOM 457 NZ LYS A 29 57.999 -88.442 -0.196 1.00 24.98 N +ATOM 458 H LYS A 29 56.109 -87.271 -4.268 1.00 0.00 H +ATOM 459 HA LYS A 29 55.341 -90.010 -4.387 1.00 0.00 H +ATOM 460 HB2 LYS A 29 54.382 -87.731 -2.636 1.00 0.00 H +ATOM 461 HB3 LYS A 29 53.848 -89.396 -2.439 1.00 0.00 H +ATOM 462 HG2 LYS A 29 56.183 -90.108 -2.065 1.00 0.00 H +ATOM 463 HG3 LYS A 29 56.720 -88.435 -2.260 1.00 0.00 H +ATOM 464 HD2 LYS A 29 55.285 -87.754 -0.373 1.00 0.00 H +ATOM 465 HD3 LYS A 29 54.760 -89.422 -0.171 1.00 0.00 H +ATOM 466 HE2 LYS A 29 56.600 -88.600 1.372 1.00 0.00 H +ATOM 467 HE3 LYS A 29 56.932 -90.129 0.499 1.00 0.00 H +ATOM 468 HZ1 LYS A 29 57.763 -87.495 -0.551 1.00 0.00 H +ATOM 469 HZ2 LYS A 29 58.332 -89.036 -0.983 1.00 0.00 H +ATOM 470 HZ3 LYS A 29 58.749 -88.364 0.521 1.00 0.00 H +ATOM 471 N ILE A 30 53.132 -87.744 -5.338 1.00 4.57 N +ATOM 472 CA ILE A 30 51.887 -87.555 -6.090 1.00 5.58 C +ATOM 473 C ILE A 30 52.035 -88.153 -7.494 1.00 7.26 C +ATOM 474 O ILE A 30 51.106 -88.772 -8.001 1.00 9.46 O +ATOM 475 CB ILE A 30 51.517 -86.065 -6.150 1.00 5.36 C +ATOM 476 CG1 ILE A 30 51.089 -85.634 -4.733 1.00 2.94 C +ATOM 477 CG2 ILE A 30 50.361 -85.851 -7.145 1.00 2.78 C +ATOM 478 CD1 ILE A 30 50.608 -84.181 -4.721 1.00 2.00 C +ATOM 479 H ILE A 30 53.661 -86.958 -5.087 1.00 0.00 H +ATOM 480 HA ILE A 30 51.080 -88.089 -5.603 1.00 0.00 H +ATOM 481 HB ILE A 30 52.378 -85.490 -6.458 1.00 0.00 H +ATOM 482 HG12 ILE A 30 50.286 -86.271 -4.395 1.00 0.00 H +ATOM 483 HG13 ILE A 30 51.936 -85.734 -4.070 1.00 0.00 H +ATOM 484 HG21 ILE A 30 50.701 -86.065 -8.147 1.00 0.00 H +ATOM 485 HG22 ILE A 30 50.020 -84.829 -7.102 1.00 0.00 H +ATOM 486 HG23 ILE A 30 49.545 -86.513 -6.895 1.00 0.00 H +ATOM 487 HD11 ILE A 30 50.738 -83.769 -3.731 1.00 0.00 H +ATOM 488 HD12 ILE A 30 49.559 -84.152 -4.987 1.00 0.00 H +ATOM 489 HD13 ILE A 30 51.178 -83.601 -5.432 1.00 0.00 H +ATOM 490 N GLN A 31 53.198 -87.975 -8.118 1.00 7.06 N +ATOM 491 CA GLN A 31 53.424 -88.519 -9.460 1.00 8.67 C +ATOM 492 C GLN A 31 53.267 -90.032 -9.424 1.00 10.90 C +ATOM 493 O GLN A 31 52.659 -90.635 -10.309 1.00 9.63 O +ATOM 494 CB GLN A 31 54.849 -88.173 -9.909 1.00 9.12 C +ATOM 495 CG GLN A 31 55.138 -88.799 -11.279 1.00 10.76 C +ATOM 496 CD GLN A 31 56.512 -88.357 -11.773 1.00 13.78 C +ATOM 497 OE1 GLN A 31 57.409 -88.101 -10.970 1.00 14.48 O +ATOM 498 NE2 GLN A 31 56.736 -88.265 -13.056 1.00 14.76 N +ATOM 499 H GLN A 31 53.916 -87.472 -7.681 1.00 0.00 H +ATOM 500 HA GLN A 31 52.709 -88.092 -10.146 1.00 0.00 H +ATOM 501 HB2 GLN A 31 54.951 -87.100 -9.979 1.00 0.00 H +ATOM 502 HB3 GLN A 31 55.555 -88.555 -9.187 1.00 0.00 H +ATOM 503 HG2 GLN A 31 55.122 -89.875 -11.196 1.00 0.00 H +ATOM 504 HG3 GLN A 31 54.388 -88.482 -11.987 1.00 0.00 H +ATOM 505 HE21 GLN A 31 56.024 -88.480 -13.694 1.00 0.00 H +ATOM 506 HE22 GLN A 31 57.616 -87.982 -13.381 1.00 0.00 H +ATOM 507 N ASP A 32 53.846 -90.626 -8.405 1.00 10.93 N +ATOM 508 CA ASP A 32 53.795 -92.072 -8.265 1.00 14.01 C +ATOM 509 C ASP A 32 52.352 -92.558 -8.142 1.00 14.04 C +ATOM 510 O ASP A 32 51.992 -93.604 -8.681 1.00 13.39 O +ATOM 511 CB ASP A 32 54.583 -92.502 -7.026 1.00 18.01 C +ATOM 512 CG ASP A 32 54.624 -94.023 -6.935 1.00 24.33 C +ATOM 513 OD1 ASP A 32 54.061 -94.664 -7.807 1.00 26.29 O +ATOM 514 OD2 ASP A 32 55.218 -94.526 -5.995 1.00 25.17 O +ATOM 515 H ASP A 32 54.340 -90.079 -7.752 1.00 0.00 H +ATOM 516 HA ASP A 32 54.244 -92.525 -9.136 1.00 0.00 H +ATOM 517 HB2 ASP A 32 55.591 -92.119 -7.091 1.00 0.00 H +ATOM 518 HB3 ASP A 32 54.105 -92.104 -6.143 1.00 0.00 H +ATOM 519 N LYS A 33 51.542 -91.815 -7.390 1.00 14.22 N +ATOM 520 CA LYS A 33 50.151 -92.202 -7.152 1.00 14.00 C +ATOM 521 C LYS A 33 49.189 -91.824 -8.291 1.00 12.37 C +ATOM 522 O LYS A 33 48.257 -92.578 -8.573 1.00 12.17 O +ATOM 523 CB LYS A 33 49.635 -91.537 -5.872 1.00 18.62 C +ATOM 524 CG LYS A 33 50.514 -91.915 -4.653 1.00 24.00 C +ATOM 525 CD LYS A 33 49.623 -92.214 -3.440 1.00 27.61 C +ATOM 526 CE LYS A 33 50.487 -92.636 -2.249 1.00 27.64 C +ATOM 527 NZ LYS A 33 51.493 -91.575 -1.960 1.00 30.06 N +ATOM 528 H LYS A 33 51.897 -91.013 -6.954 1.00 0.00 H +ATOM 529 HA LYS A 33 50.107 -93.272 -7.039 1.00 0.00 H +ATOM 530 HB2 LYS A 33 49.650 -90.470 -6.042 1.00 0.00 H +ATOM 531 HB3 LYS A 33 48.615 -91.852 -5.702 1.00 0.00 H +ATOM 532 HG2 LYS A 33 51.108 -92.790 -4.879 1.00 0.00 H +ATOM 533 HG3 LYS A 33 51.167 -91.093 -4.412 1.00 0.00 H +ATOM 534 HD2 LYS A 33 49.060 -91.329 -3.182 1.00 0.00 H +ATOM 535 HD3 LYS A 33 48.942 -93.014 -3.690 1.00 0.00 H +ATOM 536 HE2 LYS A 33 49.855 -92.776 -1.385 1.00 0.00 H +ATOM 537 HE3 LYS A 33 50.994 -93.561 -2.481 1.00 0.00 H +ATOM 538 HZ1 LYS A 33 51.342 -90.769 -2.598 1.00 0.00 H +ATOM 539 HZ2 LYS A 33 52.450 -91.958 -2.104 1.00 0.00 H +ATOM 540 HZ3 LYS A 33 51.390 -91.259 -0.975 1.00 0.00 H +ATOM 541 N GLU A 34 49.340 -90.629 -8.875 1.00 10.11 N +ATOM 542 CA GLU A 34 48.383 -90.151 -9.896 1.00 10.07 C +ATOM 543 C GLU A 34 48.920 -90.053 -11.331 1.00 9.32 C +ATOM 544 O GLU A 34 48.141 -89.963 -12.280 1.00 11.61 O +ATOM 545 CB GLU A 34 47.864 -88.783 -9.431 1.00 14.77 C +ATOM 546 CG GLU A 34 47.031 -88.975 -8.156 1.00 18.75 C +ATOM 547 CD GLU A 34 45.719 -89.685 -8.478 1.00 22.28 C +ATOM 548 OE1 GLU A 34 45.326 -89.666 -9.633 1.00 21.95 O +ATOM 549 OE2 GLU A 34 45.123 -90.231 -7.564 1.00 25.19 O +ATOM 550 H GLU A 34 50.051 -90.028 -8.561 1.00 0.00 H +ATOM 551 HA GLU A 34 47.536 -90.821 -9.920 1.00 0.00 H +ATOM 552 HB2 GLU A 34 48.708 -88.140 -9.212 1.00 0.00 H +ATOM 553 HB3 GLU A 34 47.269 -88.345 -10.215 1.00 0.00 H +ATOM 554 HG2 GLU A 34 47.622 -89.600 -7.502 1.00 0.00 H +ATOM 555 HG3 GLU A 34 46.830 -88.018 -7.699 1.00 0.00 H +ATOM 556 N GLY A 35 50.236 -90.109 -11.492 1.00 7.22 N +ATOM 557 CA GLY A 35 50.835 -90.063 -12.831 1.00 6.29 C +ATOM 558 C GLY A 35 50.975 -88.640 -13.382 1.00 6.93 C +ATOM 559 O GLY A 35 51.266 -88.445 -14.563 1.00 7.41 O +ATOM 560 H GLY A 35 50.824 -90.204 -10.711 1.00 0.00 H +ATOM 561 HA2 GLY A 35 51.814 -90.515 -12.783 1.00 0.00 H +ATOM 562 HA3 GLY A 35 50.218 -90.629 -13.515 1.00 0.00 H +ATOM 563 N ILE A 36 50.765 -87.658 -12.519 1.00 5.86 N +ATOM 564 CA ILE A 36 50.866 -86.252 -12.924 1.00 6.07 C +ATOM 565 C ILE A 36 52.333 -85.789 -12.823 1.00 6.36 C +ATOM 566 O ILE A 36 52.882 -85.770 -11.722 1.00 6.18 O +ATOM 567 CB ILE A 36 50.014 -85.393 -11.984 1.00 7.47 C +ATOM 568 CG1 ILE A 36 48.580 -85.961 -11.877 1.00 8.52 C +ATOM 569 CG2 ILE A 36 49.949 -83.961 -12.534 1.00 7.36 C +ATOM 570 CD1 ILE A 36 47.947 -85.515 -10.555 1.00 9.49 C +ATOM 571 H ILE A 36 50.522 -87.875 -11.590 1.00 0.00 H +ATOM 572 HA ILE A 36 50.495 -86.139 -13.925 1.00 0.00 H +ATOM 573 HB ILE A 36 50.474 -85.381 -11.004 1.00 0.00 H +ATOM 574 HG12 ILE A 36 47.980 -85.601 -12.701 1.00 0.00 H +ATOM 575 HG13 ILE A 36 48.607 -87.039 -11.903 1.00 0.00 H +ATOM 576 HG21 ILE A 36 49.471 -83.320 -11.813 1.00 0.00 H +ATOM 577 HG22 ILE A 36 49.378 -83.956 -13.451 1.00 0.00 H +ATOM 578 HG23 ILE A 36 50.947 -83.600 -12.735 1.00 0.00 H +ATOM 579 HD11 ILE A 36 48.558 -85.852 -9.730 1.00 0.00 H +ATOM 580 HD12 ILE A 36 46.958 -85.939 -10.468 1.00 0.00 H +ATOM 581 HD13 ILE A 36 47.880 -84.437 -10.535 1.00 0.00 H +ATOM 582 N PRO A 37 52.996 -85.417 -13.909 1.00 8.65 N +ATOM 583 CA PRO A 37 54.422 -84.964 -13.828 1.00 9.18 C +ATOM 584 C PRO A 37 54.601 -83.738 -12.895 1.00 9.85 C +ATOM 585 O PRO A 37 53.816 -82.792 -12.966 1.00 8.51 O +ATOM 586 CB PRO A 37 54.807 -84.625 -15.281 1.00 11.42 C +ATOM 587 CG PRO A 37 53.782 -85.305 -16.137 1.00 9.27 C +ATOM 588 CD PRO A 37 52.502 -85.393 -15.300 1.00 8.33 C +ATOM 589 HA PRO A 37 55.004 -85.778 -13.466 1.00 0.00 H +ATOM 590 HB2 PRO A 37 54.774 -83.553 -15.439 1.00 0.00 H +ATOM 591 HB3 PRO A 37 55.793 -85.004 -15.509 1.00 0.00 H +ATOM 592 HG2 PRO A 37 53.606 -84.734 -17.040 1.00 0.00 H +ATOM 593 HG3 PRO A 37 54.112 -86.303 -16.391 1.00 0.00 H +ATOM 594 HD2 PRO A 37 51.869 -84.527 -15.458 1.00 0.00 H +ATOM 595 HD3 PRO A 37 51.977 -86.305 -15.530 1.00 0.00 H +ATOM 596 N PRO A 38 55.607 -83.734 -12.019 1.00 8.71 N +ATOM 597 CA PRO A 38 55.855 -82.593 -11.067 1.00 9.08 C +ATOM 598 C PRO A 38 55.868 -81.201 -11.722 1.00 9.28 C +ATOM 599 O PRO A 38 55.502 -80.223 -11.072 1.00 6.50 O +ATOM 600 CB PRO A 38 57.235 -82.900 -10.472 1.00 10.31 C +ATOM 601 CG PRO A 38 57.379 -84.379 -10.561 1.00 10.81 C +ATOM 602 CD PRO A 38 56.612 -84.809 -11.814 1.00 12.00 C +ATOM 603 HA PRO A 38 55.090 -82.583 -10.314 1.00 0.00 H +ATOM 604 HB2 PRO A 38 58.013 -82.413 -11.050 1.00 0.00 H +ATOM 605 HB3 PRO A 38 57.283 -82.581 -9.444 1.00 0.00 H +ATOM 606 HG2 PRO A 38 58.425 -84.651 -10.646 1.00 0.00 H +ATOM 607 HG3 PRO A 38 56.942 -84.848 -9.690 1.00 0.00 H +ATOM 608 HD2 PRO A 38 57.276 -84.876 -12.667 1.00 0.00 H +ATOM 609 HD3 PRO A 38 56.125 -85.754 -11.631 1.00 0.00 H +ATOM 610 N ASP A 39 56.305 -81.085 -12.964 1.00 11.20 N +ATOM 611 CA ASP A 39 56.363 -79.769 -13.602 1.00 14.96 C +ATOM 612 C ASP A 39 54.975 -79.221 -13.919 1.00 13.99 C +ATOM 613 O ASP A 39 54.821 -78.029 -14.186 1.00 13.75 O +ATOM 614 CB ASP A 39 57.226 -79.821 -14.867 1.00 24.16 C +ATOM 615 CG ASP A 39 58.696 -80.009 -14.496 1.00 31.06 C +ATOM 616 OD1 ASP A 39 59.043 -79.726 -13.360 1.00 35.55 O +ATOM 617 OD2 ASP A 39 59.454 -80.428 -15.355 1.00 34.22 O +ATOM 618 H ASP A 39 56.617 -81.882 -13.448 1.00 0.00 H +ATOM 619 HA ASP A 39 56.835 -79.095 -12.902 1.00 0.00 H +ATOM 620 HB2 ASP A 39 56.909 -80.650 -15.483 1.00 0.00 H +ATOM 621 HB3 ASP A 39 57.100 -78.879 -15.380 1.00 0.00 H +ATOM 622 N GLN A 40 53.963 -80.087 -13.897 1.00 11.60 N +ATOM 623 CA GLN A 40 52.592 -79.660 -14.196 1.00 10.76 C +ATOM 624 C GLN A 40 51.774 -79.449 -12.923 1.00 8.01 C +ATOM 625 O GLN A 40 50.576 -79.172 -12.989 1.00 8.96 O +ATOM 626 CB GLN A 40 51.887 -80.700 -15.073 1.00 11.14 C +ATOM 627 CG GLN A 40 52.552 -80.752 -16.446 1.00 14.85 C +ATOM 628 CD GLN A 40 51.714 -81.599 -17.398 1.00 16.11 C +ATOM 629 OE1 GLN A 40 51.849 -81.483 -18.616 1.00 20.52 O +ATOM 630 NE2 GLN A 40 50.856 -82.453 -16.912 1.00 18.16 N +ATOM 631 H GLN A 40 54.136 -81.023 -13.665 1.00 0.00 H +ATOM 632 HA GLN A 40 52.625 -78.724 -14.736 1.00 0.00 H +ATOM 633 HB2 GLN A 40 51.955 -81.674 -14.608 1.00 0.00 H +ATOM 634 HB3 GLN A 40 50.849 -80.429 -15.185 1.00 0.00 H +ATOM 635 HG2 GLN A 40 52.643 -79.750 -16.834 1.00 0.00 H +ATOM 636 HG3 GLN A 40 53.533 -81.191 -16.351 1.00 0.00 H +ATOM 637 HE21 GLN A 40 50.753 -82.547 -15.941 1.00 0.00 H +ATOM 638 HE22 GLN A 40 50.314 -83.002 -17.517 1.00 0.00 H +ATOM 639 N GLN A 41 52.408 -79.624 -11.768 1.00 6.52 N +ATOM 640 CA GLN A 41 51.706 -79.497 -10.485 1.00 3.87 C +ATOM 641 C GLN A 41 52.067 -78.233 -9.699 1.00 4.79 C +ATOM 642 O GLN A 41 53.235 -77.861 -9.586 1.00 6.34 O +ATOM 643 CB GLN A 41 52.059 -80.709 -9.622 1.00 4.20 C +ATOM 644 CG GLN A 41 51.412 -81.964 -10.200 1.00 3.20 C +ATOM 645 CD GLN A 41 51.640 -83.140 -9.258 1.00 4.89 C +ATOM 646 OE1 GLN A 41 51.258 -83.082 -8.089 1.00 5.21 O +ATOM 647 NE2 GLN A 41 52.242 -84.210 -9.699 1.00 7.13 N +ATOM 648 H GLN A 41 53.356 -79.880 -11.784 1.00 0.00 H +ATOM 649 HA GLN A 41 50.638 -79.508 -10.654 1.00 0.00 H +ATOM 650 HB2 GLN A 41 53.129 -80.835 -9.617 1.00 0.00 H +ATOM 651 HB3 GLN A 41 51.712 -80.556 -8.612 1.00 0.00 H +ATOM 652 HG2 GLN A 41 50.355 -81.802 -10.325 1.00 0.00 H +ATOM 653 HG3 GLN A 41 51.864 -82.188 -11.153 1.00 0.00 H +ATOM 654 HE21 GLN A 41 52.545 -84.254 -10.630 1.00 0.00 H +ATOM 655 HE22 GLN A 41 52.390 -84.972 -9.099 1.00 0.00 H +ATOM 656 N ARG A 42 51.035 -77.626 -9.100 1.00 5.73 N +ATOM 657 CA ARG A 42 51.195 -76.446 -8.243 1.00 6.97 C +ATOM 658 C ARG A 42 50.525 -76.736 -6.901 1.00 7.15 C +ATOM 659 O ARG A 42 49.348 -77.085 -6.861 1.00 7.33 O +ATOM 660 CB ARG A 42 50.554 -75.200 -8.859 1.00 13.23 C +ATOM 661 CG ARG A 42 51.375 -74.718 -10.049 1.00 21.27 C +ATOM 662 CD ARG A 42 50.712 -73.473 -10.643 1.00 26.14 C +ATOM 663 NE ARG A 42 51.474 -72.985 -11.788 1.00 32.26 N +ATOM 664 CZ ARG A 42 51.142 -71.853 -12.400 1.00 34.32 C +ATOM 665 NH1 ARG A 42 51.541 -70.708 -11.917 1.00 35.30 N +ATOM 666 NH2 ARG A 42 50.413 -71.886 -13.483 1.00 36.39 N +ATOM 667 H ARG A 42 50.140 -78.008 -9.209 1.00 0.00 H +ATOM 668 HA ARG A 42 52.240 -76.262 -8.080 1.00 0.00 H +ATOM 669 HB2 ARG A 42 49.569 -75.447 -9.203 1.00 0.00 H +ATOM 670 HB3 ARG A 42 50.496 -74.417 -8.119 1.00 0.00 H +ATOM 671 HG2 ARG A 42 52.375 -74.476 -9.723 1.00 0.00 H +ATOM 672 HG3 ARG A 42 51.413 -75.494 -10.797 1.00 0.00 H +ATOM 673 HD2 ARG A 42 49.711 -73.719 -10.962 1.00 0.00 H +ATOM 674 HD3 ARG A 42 50.665 -72.701 -9.888 1.00 0.00 H +ATOM 675 HE ARG A 42 52.243 -73.501 -12.111 1.00 0.00 H +ATOM 676 HH11 ARG A 42 52.097 -70.682 -11.086 1.00 0.00 H +ATOM 677 HH12 ARG A 42 51.293 -69.857 -12.379 1.00 0.00 H +ATOM 678 HH21 ARG A 42 50.105 -72.763 -13.853 1.00 0.00 H +ATOM 679 HH22 ARG A 42 50.163 -71.034 -13.943 1.00 0.00 H +ATOM 680 N LEU A 43 51.265 -76.609 -5.802 1.00 4.65 N +ATOM 681 CA LEU A 43 50.719 -76.878 -4.464 1.00 3.51 C +ATOM 682 C LEU A 43 50.510 -75.579 -3.692 1.00 5.56 C +ATOM 683 O LEU A 43 51.398 -74.730 -3.619 1.00 4.19 O +ATOM 684 CB LEU A 43 51.685 -77.803 -3.711 1.00 3.74 C +ATOM 685 CG LEU A 43 51.696 -79.224 -4.294 1.00 6.32 C +ATOM 686 CD1 LEU A 43 52.850 -79.995 -3.649 1.00 9.55 C +ATOM 687 CD2 LEU A 43 50.379 -79.951 -3.966 1.00 6.41 C +ATOM 688 H LEU A 43 52.203 -76.332 -5.891 1.00 0.00 H +ATOM 689 HA LEU A 43 49.764 -77.365 -4.560 1.00 0.00 H +ATOM 690 HB2 LEU A 43 52.684 -77.392 -3.754 1.00 0.00 H +ATOM 691 HB3 LEU A 43 51.354 -77.834 -2.684 1.00 0.00 H +ATOM 692 HG LEU A 43 51.838 -79.180 -5.364 1.00 0.00 H +ATOM 693 HD11 LEU A 43 52.768 -79.929 -2.574 1.00 0.00 H +ATOM 694 HD12 LEU A 43 53.789 -79.567 -3.965 1.00 0.00 H +ATOM 695 HD13 LEU A 43 52.806 -81.031 -3.951 1.00 0.00 H +ATOM 696 HD21 LEU A 43 50.100 -79.754 -2.942 1.00 0.00 H +ATOM 697 HD22 LEU A 43 50.513 -81.015 -4.099 1.00 0.00 H +ATOM 698 HD23 LEU A 43 49.598 -79.610 -4.623 1.00 0.00 H +ATOM 699 N ILE A 44 49.314 -75.444 -3.117 1.00 4.58 N +ATOM 700 CA ILE A 44 48.952 -74.256 -2.340 1.00 5.55 C +ATOM 701 C ILE A 44 48.514 -74.653 -0.929 1.00 5.46 C +ATOM 702 O ILE A 44 47.772 -75.622 -0.741 1.00 6.04 O +ATOM 703 CB ILE A 44 47.793 -73.495 -3.037 1.00 6.80 C +ATOM 704 CG1 ILE A 44 48.314 -72.630 -4.219 1.00 10.31 C +ATOM 705 CG2 ILE A 44 47.087 -72.560 -2.030 1.00 7.39 C +ATOM 706 CD1 ILE A 44 48.309 -73.399 -5.545 1.00 13.90 C +ATOM 707 H ILE A 44 48.653 -76.158 -3.226 1.00 0.00 H +ATOM 708 HA ILE A 44 49.805 -73.597 -2.258 1.00 0.00 H +ATOM 709 HB ILE A 44 47.073 -74.214 -3.405 1.00 0.00 H +ATOM 710 HG12 ILE A 44 47.678 -71.761 -4.312 1.00 0.00 H +ATOM 711 HG13 ILE A 44 49.310 -72.290 -4.023 1.00 0.00 H +ATOM 712 HG21 ILE A 44 47.831 -72.045 -1.439 1.00 0.00 H +ATOM 713 HG22 ILE A 44 46.450 -73.141 -1.381 1.00 0.00 H +ATOM 714 HG23 ILE A 44 46.489 -71.835 -2.565 1.00 0.00 H +ATOM 715 HD11 ILE A 44 48.305 -74.463 -5.358 1.00 0.00 H +ATOM 716 HD12 ILE A 44 49.201 -73.140 -6.100 1.00 0.00 H +ATOM 717 HD13 ILE A 44 47.435 -73.127 -6.118 1.00 0.00 H +ATOM 718 N PHE A 45 48.947 -73.857 0.049 1.00 6.75 N +ATOM 719 CA PHE A 45 48.572 -74.071 1.445 1.00 4.70 C +ATOM 720 C PHE A 45 48.249 -72.728 2.082 1.00 6.34 C +ATOM 721 O PHE A 45 49.051 -71.795 2.029 1.00 5.45 O +ATOM 722 CB PHE A 45 49.696 -74.762 2.218 1.00 5.51 C +ATOM 723 CG PHE A 45 49.307 -74.884 3.674 1.00 5.98 C +ATOM 724 CD1 PHE A 45 48.303 -75.782 4.056 1.00 6.86 C +ATOM 725 CD2 PHE A 45 49.951 -74.102 4.642 1.00 5.87 C +ATOM 726 CE1 PHE A 45 47.943 -75.899 5.405 1.00 6.68 C +ATOM 727 CE2 PHE A 45 49.591 -74.218 5.990 1.00 6.64 C +ATOM 728 CZ PHE A 45 48.587 -75.117 6.372 1.00 6.84 C +ATOM 729 H PHE A 45 49.507 -73.089 -0.177 1.00 0.00 H +ATOM 730 HA PHE A 45 47.685 -74.692 1.480 1.00 0.00 H +ATOM 731 HB2 PHE A 45 49.857 -75.746 1.808 1.00 0.00 H +ATOM 732 HB3 PHE A 45 50.601 -74.185 2.132 1.00 0.00 H +ATOM 733 HD1 PHE A 45 47.806 -76.385 3.311 1.00 0.00 H +ATOM 734 HD2 PHE A 45 50.725 -73.408 4.348 1.00 0.00 H +ATOM 735 HE1 PHE A 45 47.168 -76.592 5.699 1.00 0.00 H +ATOM 736 HE2 PHE A 45 50.088 -73.615 6.736 1.00 0.00 H +ATOM 737 HZ PHE A 45 48.309 -75.207 7.412 1.00 0.00 H +ATOM 738 N ALA A 46 47.073 -72.636 2.682 1.00 6.53 N +ATOM 739 CA ALA A 46 46.642 -71.407 3.330 1.00 7.15 C +ATOM 740 C ALA A 46 46.824 -70.193 2.418 1.00 9.00 C +ATOM 741 O ALA A 46 47.168 -69.104 2.877 1.00 11.15 O +ATOM 742 CB ALA A 46 47.402 -71.223 4.646 1.00 8.99 C +ATOM 743 H ALA A 46 46.482 -73.417 2.700 1.00 0.00 H +ATOM 744 HA ALA A 46 45.590 -71.500 3.561 1.00 0.00 H +ATOM 745 HB1 ALA A 46 46.888 -70.498 5.259 1.00 0.00 H +ATOM 746 HB2 ALA A 46 48.402 -70.874 4.437 1.00 0.00 H +ATOM 747 HB3 ALA A 46 47.451 -72.167 5.169 1.00 0.00 H +ATOM 748 N GLY A 47 46.528 -70.379 1.129 1.00 9.35 N +ATOM 749 CA GLY A 47 46.595 -69.277 0.168 1.00 11.68 C +ATOM 750 C GLY A 47 47.995 -68.995 -0.387 1.00 11.14 C +ATOM 751 O GLY A 47 48.152 -68.072 -1.186 1.00 13.93 O +ATOM 752 H GLY A 47 46.210 -71.255 0.828 1.00 0.00 H +ATOM 753 HA2 GLY A 47 45.944 -69.492 -0.666 1.00 0.00 H +ATOM 754 HA3 GLY A 47 46.234 -68.382 0.655 1.00 0.00 H +ATOM 755 N LYS A 48 49.019 -69.750 0.032 1.00 10.47 N +ATOM 756 CA LYS A 48 50.390 -69.502 -0.454 1.00 8.82 C +ATOM 757 C LYS A 48 50.898 -70.651 -1.329 1.00 7.68 C +ATOM 758 O LYS A 48 50.706 -71.821 -1.001 1.00 6.47 O +ATOM 759 CB LYS A 48 51.342 -69.366 0.734 1.00 9.74 C +ATOM 760 CG LYS A 48 50.844 -68.276 1.689 1.00 14.14 C +ATOM 761 CD LYS A 48 51.804 -68.146 2.879 1.00 16.32 C +ATOM 762 CE LYS A 48 51.651 -69.344 3.824 1.00 20.04 C +ATOM 763 NZ LYS A 48 52.249 -69.007 5.148 1.00 23.92 N +ATOM 764 H LYS A 48 48.869 -70.459 0.687 1.00 0.00 H +ATOM 765 HA LYS A 48 50.420 -68.588 -1.029 1.00 0.00 H +ATOM 766 HB2 LYS A 48 51.372 -70.324 1.228 1.00 0.00 H +ATOM 767 HB3 LYS A 48 52.338 -69.124 0.392 1.00 0.00 H +ATOM 768 HG2 LYS A 48 50.801 -67.330 1.167 1.00 0.00 H +ATOM 769 HG3 LYS A 48 49.857 -68.526 2.044 1.00 0.00 H +ATOM 770 HD2 LYS A 48 52.820 -68.107 2.513 1.00 0.00 H +ATOM 771 HD3 LYS A 48 51.585 -67.236 3.418 1.00 0.00 H +ATOM 772 HE2 LYS A 48 50.605 -69.578 3.954 1.00 0.00 H +ATOM 773 HE3 LYS A 48 52.163 -70.200 3.409 1.00 0.00 H +ATOM 774 HZ1 LYS A 48 52.771 -69.829 5.512 1.00 0.00 H +ATOM 775 HZ2 LYS A 48 51.491 -68.753 5.815 1.00 0.00 H +ATOM 776 HZ3 LYS A 48 52.901 -68.205 5.040 1.00 0.00 H +ATOM 777 N GLN A 49 51.590 -70.308 -2.420 1.00 8.89 N +ATOM 778 CA GLN A 49 52.161 -71.332 -3.297 1.00 7.18 C +ATOM 779 C GLN A 49 53.442 -71.852 -2.652 1.00 8.23 C +ATOM 780 O GLN A 49 54.303 -71.069 -2.251 1.00 9.70 O +ATOM 781 CB GLN A 49 52.471 -70.752 -4.678 1.00 11.67 C +ATOM 782 CG GLN A 49 51.166 -70.451 -5.417 1.00 15.82 C +ATOM 783 CD GLN A 49 51.451 -69.658 -6.690 1.00 20.21 C +ATOM 784 OE1 GLN A 49 50.559 -69.474 -7.518 1.00 23.23 O +ATOM 785 NE2 GLN A 49 52.648 -69.182 -6.902 1.00 20.67 N +ATOM 786 H GLN A 49 51.749 -69.360 -2.620 1.00 0.00 H +ATOM 787 HA GLN A 49 51.463 -72.150 -3.397 1.00 0.00 H +ATOM 788 HB2 GLN A 49 53.040 -69.844 -4.565 1.00 0.00 H +ATOM 789 HB3 GLN A 49 53.042 -71.470 -5.247 1.00 0.00 H +ATOM 790 HG2 GLN A 49 50.683 -71.380 -5.678 1.00 0.00 H +ATOM 791 HG3 GLN A 49 50.515 -69.876 -4.776 1.00 0.00 H +ATOM 792 HE21 GLN A 49 53.360 -69.335 -6.247 1.00 0.00 H +ATOM 793 HE22 GLN A 49 52.835 -68.674 -7.718 1.00 0.00 H +ATOM 794 N LEU A 50 53.564 -73.170 -2.546 1.00 6.51 N +ATOM 795 CA LEU A 50 54.748 -73.773 -1.939 1.00 7.41 C +ATOM 796 C LEU A 50 55.857 -73.978 -2.974 1.00 8.27 C +ATOM 797 O LEU A 50 55.599 -74.403 -4.099 1.00 8.34 O +ATOM 798 CB LEU A 50 54.377 -75.119 -1.317 1.00 7.13 C +ATOM 799 CG LEU A 50 53.170 -74.949 -0.389 1.00 7.53 C +ATOM 800 CD1 LEU A 50 52.755 -76.318 0.160 1.00 8.14 C +ATOM 801 CD2 LEU A 50 53.529 -74.009 0.773 1.00 9.11 C +ATOM 802 H LEU A 50 52.844 -73.747 -2.875 1.00 0.00 H +ATOM 803 HA LEU A 50 55.118 -73.131 -1.153 1.00 0.00 H +ATOM 804 HB2 LEU A 50 54.137 -75.831 -2.094 1.00 0.00 H +ATOM 805 HB3 LEU A 50 55.216 -75.485 -0.753 1.00 0.00 H +ATOM 806 HG LEU A 50 52.354 -74.529 -0.960 1.00 0.00 H +ATOM 807 HD11 LEU A 50 52.762 -77.047 -0.638 1.00 0.00 H +ATOM 808 HD12 LEU A 50 51.763 -76.253 0.576 1.00 0.00 H +ATOM 809 HD13 LEU A 50 53.448 -76.622 0.930 1.00 0.00 H +ATOM 810 HD21 LEU A 50 52.857 -74.180 1.600 1.00 0.00 H +ATOM 811 HD22 LEU A 50 53.438 -72.984 0.448 1.00 0.00 H +ATOM 812 HD23 LEU A 50 54.543 -74.197 1.092 1.00 0.00 H +ATOM 813 N GLU A 51 57.094 -73.652 -2.584 1.00 9.43 N +ATOM 814 CA GLU A 51 58.241 -73.784 -3.498 1.00 11.90 C +ATOM 815 C GLU A 51 58.889 -75.167 -3.390 1.00 11.49 C +ATOM 816 O GLU A 51 58.833 -75.816 -2.345 1.00 9.88 O +ATOM 817 CB GLU A 51 59.265 -72.688 -3.204 1.00 16.56 C +ATOM 818 CG GLU A 51 58.716 -71.337 -3.669 1.00 26.06 C +ATOM 819 CD GLU A 51 59.718 -70.232 -3.353 1.00 29.86 C +ATOM 820 OE1 GLU A 51 60.613 -70.481 -2.562 1.00 32.13 O +ATOM 821 OE2 GLU A 51 59.576 -69.155 -3.907 1.00 33.44 O +ATOM 822 H GLU A 51 57.237 -73.297 -1.683 1.00 0.00 H +ATOM 823 HA GLU A 51 57.876 -73.677 -4.509 1.00 0.00 H +ATOM 824 HB2 GLU A 51 59.455 -72.661 -2.145 1.00 0.00 H +ATOM 825 HB3 GLU A 51 60.183 -72.897 -3.729 1.00 0.00 H +ATOM 826 HG2 GLU A 51 58.554 -71.381 -4.736 1.00 0.00 H +ATOM 827 HG3 GLU A 51 57.778 -71.124 -3.178 1.00 0.00 H +ATOM 828 N ASP A 52 59.458 -75.626 -4.517 1.00 12.71 N +ATOM 829 CA ASP A 52 60.062 -76.958 -4.594 1.00 16.56 C +ATOM 830 C ASP A 52 61.357 -77.099 -3.779 1.00 15.83 C +ATOM 831 O ASP A 52 61.761 -78.218 -3.463 1.00 17.21 O +ATOM 832 CB ASP A 52 60.335 -77.309 -6.058 1.00 21.05 C +ATOM 833 CG ASP A 52 59.016 -77.504 -6.791 1.00 25.12 C +ATOM 834 OD1 ASP A 52 57.987 -77.361 -6.156 1.00 28.37 O +ATOM 835 OD2 ASP A 52 59.056 -77.794 -7.975 1.00 25.82 O +ATOM 836 H ASP A 52 59.434 -75.086 -5.325 1.00 0.00 H +ATOM 837 HA ASP A 52 59.370 -77.673 -4.206 1.00 0.00 H +ATOM 838 HB2 ASP A 52 60.896 -76.523 -6.535 1.00 0.00 H +ATOM 839 HB3 ASP A 52 60.889 -78.225 -6.097 1.00 0.00 H +ATOM 840 N GLY A 53 62.014 -75.993 -3.445 1.00 15.00 N +ATOM 841 CA GLY A 53 63.269 -76.059 -2.673 1.00 11.77 C +ATOM 842 C GLY A 53 63.041 -75.882 -1.166 1.00 11.10 C +ATOM 843 O GLY A 53 64.001 -75.799 -0.400 1.00 11.25 O +ATOM 844 H GLY A 53 61.663 -75.121 -3.722 1.00 0.00 H +ATOM 845 HA2 GLY A 53 63.746 -77.016 -2.839 1.00 0.00 H +ATOM 846 HA3 GLY A 53 63.926 -75.278 -3.023 1.00 0.00 H +ATOM 847 N ARG A 54 61.783 -75.821 -0.746 1.00 8.53 N +ATOM 848 CA ARG A 54 61.459 -75.647 0.684 1.00 9.05 C +ATOM 849 C ARG A 54 60.794 -76.903 1.272 1.00 8.96 C +ATOM 850 O ARG A 54 60.342 -77.778 0.531 1.00 11.60 O +ATOM 851 CB ARG A 54 60.541 -74.432 0.814 1.00 7.97 C +ATOM 852 CG ARG A 54 61.332 -73.138 0.471 1.00 9.62 C +ATOM 853 CD ARG A 54 61.530 -72.281 1.719 1.00 12.20 C +ATOM 854 NE ARG A 54 62.308 -71.085 1.391 1.00 18.23 N +ATOM 855 CZ ARG A 54 63.249 -70.618 2.211 1.00 22.08 C +ATOM 856 NH1 ARG A 54 63.933 -71.441 2.959 1.00 25.50 N +ATOM 857 NH2 ARG A 54 63.489 -69.336 2.263 1.00 23.38 N +ATOM 858 H ARG A 54 61.053 -75.890 -1.402 1.00 0.00 H +ATOM 859 HA ARG A 54 62.367 -75.455 1.241 1.00 0.00 H +ATOM 860 HB2 ARG A 54 59.716 -74.545 0.124 1.00 0.00 H +ATOM 861 HB3 ARG A 54 60.158 -74.378 1.823 1.00 0.00 H +ATOM 862 HG2 ARG A 54 62.306 -73.391 0.069 1.00 0.00 H +ATOM 863 HG3 ARG A 54 60.802 -72.572 -0.278 1.00 0.00 H +ATOM 864 HD2 ARG A 54 60.565 -71.987 2.100 1.00 0.00 H +ATOM 865 HD3 ARG A 54 62.049 -72.868 2.466 1.00 0.00 H +ATOM 866 HE ARG A 54 62.133 -70.617 0.548 1.00 0.00 H +ATOM 867 HH11 ARG A 54 63.751 -72.423 2.917 1.00 0.00 H +ATOM 868 HH12 ARG A 54 64.638 -71.088 3.574 1.00 0.00 H +ATOM 869 HH21 ARG A 54 62.967 -68.706 1.689 1.00 0.00 H +ATOM 870 HH22 ARG A 54 64.196 -68.985 2.877 1.00 0.00 H +ATOM 871 N THR A 55 60.755 -76.996 2.619 1.00 9.05 N +ATOM 872 CA THR A 55 60.155 -78.163 3.300 1.00 9.03 C +ATOM 873 C THR A 55 58.795 -77.846 3.913 1.00 8.15 C +ATOM 874 O THR A 55 58.413 -76.691 4.068 1.00 5.91 O +ATOM 875 CB THR A 55 61.042 -78.670 4.444 1.00 11.15 C +ATOM 876 OG1 THR A 55 61.110 -77.685 5.465 1.00 11.95 O +ATOM 877 CG2 THR A 55 62.449 -78.967 3.924 1.00 11.71 C +ATOM 878 H THR A 55 61.139 -76.271 3.151 1.00 0.00 H +ATOM 879 HA THR A 55 60.026 -78.954 2.592 1.00 0.00 H +ATOM 880 HB THR A 55 60.614 -79.579 4.838 1.00 0.00 H +ATOM 881 HG1 THR A 55 62.025 -77.404 5.546 1.00 0.00 H +ATOM 882 HG21 THR A 55 62.903 -78.055 3.567 1.00 0.00 H +ATOM 883 HG22 THR A 55 62.390 -79.680 3.115 1.00 0.00 H +ATOM 884 HG23 THR A 55 63.048 -79.380 4.725 1.00 0.00 H +ATOM 885 N LEU A 56 58.088 -78.918 4.286 1.00 6.91 N +ATOM 886 CA LEU A 56 56.773 -78.783 4.921 1.00 8.29 C +ATOM 887 C LEU A 56 56.881 -77.991 6.222 1.00 8.05 C +ATOM 888 O LEU A 56 56.024 -77.154 6.508 1.00 10.17 O +ATOM 889 CB LEU A 56 56.174 -80.161 5.240 1.00 6.60 C +ATOM 890 CG LEU A 56 55.986 -80.983 3.959 1.00 7.73 C +ATOM 891 CD1 LEU A 56 55.607 -82.415 4.341 1.00 9.85 C +ATOM 892 CD2 LEU A 56 54.865 -80.389 3.097 1.00 8.64 C +ATOM 893 H LEU A 56 58.463 -79.813 4.124 1.00 0.00 H +ATOM 894 HA LEU A 56 56.101 -78.252 4.276 1.00 0.00 H +ATOM 895 HB2 LEU A 56 56.843 -80.693 5.902 1.00 0.00 H +ATOM 896 HB3 LEU A 56 55.217 -80.030 5.723 1.00 0.00 H +ATOM 897 HG LEU A 56 56.917 -81.004 3.410 1.00 0.00 H +ATOM 898 HD11 LEU A 56 54.733 -82.398 4.975 1.00 0.00 H +ATOM 899 HD12 LEU A 56 56.428 -82.875 4.871 1.00 0.00 H +ATOM 900 HD13 LEU A 56 55.393 -82.982 3.447 1.00 0.00 H +ATOM 901 HD21 LEU A 56 54.010 -80.172 3.720 1.00 0.00 H +ATOM 902 HD22 LEU A 56 54.580 -81.100 2.337 1.00 0.00 H +ATOM 903 HD23 LEU A 56 55.203 -79.484 2.628 1.00 0.00 H +ATOM 904 N SER A 57 57.918 -78.259 7.026 1.00 8.92 N +ATOM 905 CA SER A 57 58.062 -77.549 8.294 1.00 9.00 C +ATOM 906 C SER A 57 58.221 -76.045 8.088 1.00 9.44 C +ATOM 907 O SER A 57 57.801 -75.252 8.930 1.00 10.91 O +ATOM 908 CB SER A 57 59.234 -78.094 9.112 1.00 10.32 C +ATOM 909 OG SER A 57 59.446 -77.256 10.240 1.00 13.59 O +ATOM 910 H SER A 57 58.565 -78.944 6.788 1.00 0.00 H +ATOM 911 HA SER A 57 57.153 -77.700 8.855 1.00 0.00 H +ATOM 912 HB2 SER A 57 59.010 -79.091 9.452 1.00 0.00 H +ATOM 913 HB3 SER A 57 60.119 -78.112 8.490 1.00 0.00 H +ATOM 914 HG SER A 57 60.179 -76.670 10.040 1.00 0.00 H +ATOM 915 N ASP A 58 58.822 -75.655 6.978 1.00 9.11 N +ATOM 916 CA ASP A 58 59.019 -74.237 6.698 1.00 7.91 C +ATOM 917 C ASP A 58 57.674 -73.520 6.584 1.00 9.12 C +ATOM 918 O ASP A 58 57.575 -72.329 6.876 1.00 8.61 O +ATOM 919 CB ASP A 58 59.810 -74.060 5.399 1.00 8.41 C +ATOM 920 CG ASP A 58 61.254 -74.508 5.599 1.00 11.50 C +ATOM 921 OD1 ASP A 58 61.712 -74.477 6.729 1.00 10.05 O +ATOM 922 OD2 ASP A 58 61.879 -74.879 4.619 1.00 11.70 O +ATOM 923 H ASP A 58 59.147 -76.327 6.338 1.00 0.00 H +ATOM 924 HA ASP A 58 59.580 -73.797 7.509 1.00 0.00 H +ATOM 925 HB2 ASP A 58 59.356 -74.642 4.614 1.00 0.00 H +ATOM 926 HB3 ASP A 58 59.800 -73.021 5.102 1.00 0.00 H +ATOM 927 N TYR A 59 56.636 -74.250 6.156 1.00 7.97 N +ATOM 928 CA TYR A 59 55.298 -73.660 6.009 1.00 8.45 C +ATOM 929 C TYR A 59 54.405 -73.981 7.208 1.00 10.98 C +ATOM 930 O TYR A 59 53.189 -73.799 7.149 1.00 12.95 O +ATOM 931 CB TYR A 59 54.603 -74.164 4.744 1.00 7.94 C +ATOM 932 CG TYR A 59 55.333 -73.662 3.526 1.00 6.91 C +ATOM 933 CD1 TYR A 59 55.004 -72.424 2.962 1.00 6.98 C +ATOM 934 CD2 TYR A 59 56.347 -74.439 2.962 1.00 4.59 C +ATOM 935 CE1 TYR A 59 55.691 -71.967 1.831 1.00 6.52 C +ATOM 936 CE2 TYR A 59 57.032 -73.986 1.835 1.00 5.39 C +ATOM 937 CZ TYR A 59 56.707 -72.749 1.266 1.00 6.76 C +ATOM 938 OH TYR A 59 57.384 -72.301 0.149 1.00 7.63 O +ATOM 939 H TYR A 59 56.768 -75.199 5.947 1.00 0.00 H +ATOM 940 HA TYR A 59 55.393 -72.585 5.960 1.00 0.00 H +ATOM 941 HB2 TYR A 59 54.602 -75.245 4.728 1.00 0.00 H +ATOM 942 HB3 TYR A 59 53.586 -73.801 4.735 1.00 0.00 H +ATOM 943 HD1 TYR A 59 54.221 -71.822 3.398 1.00 0.00 H +ATOM 944 HD2 TYR A 59 56.597 -75.393 3.398 1.00 0.00 H +ATOM 945 HE1 TYR A 59 55.439 -71.012 1.395 1.00 0.00 H +ATOM 946 HE2 TYR A 59 57.811 -74.591 1.403 1.00 0.00 H +ATOM 947 HH TYR A 59 57.987 -71.607 0.425 1.00 0.00 H +ATOM 948 N ASN A 60 55.014 -74.452 8.302 1.00 12.38 N +ATOM 949 CA ASN A 60 54.294 -74.794 9.528 1.00 13.94 C +ATOM 950 C ASN A 60 53.093 -75.698 9.258 1.00 14.16 C +ATOM 951 O ASN A 60 52.047 -75.555 9.890 1.00 14.26 O +ATOM 952 CB ASN A 60 53.835 -73.529 10.253 1.00 19.23 C +ATOM 953 CG ASN A 60 55.040 -72.671 10.621 1.00 22.65 C +ATOM 954 OD1 ASN A 60 55.057 -71.472 10.342 1.00 25.45 O +ATOM 955 ND2 ASN A 60 56.053 -73.215 11.237 1.00 24.09 N +ATOM 956 H ASN A 60 55.980 -74.571 8.288 1.00 0.00 H +ATOM 957 HA ASN A 60 54.979 -75.325 10.172 1.00 0.00 H +ATOM 958 HB2 ASN A 60 53.175 -72.966 9.609 1.00 0.00 H +ATOM 959 HB3 ASN A 60 53.306 -73.805 11.154 1.00 0.00 H +ATOM 960 HD21 ASN A 60 56.036 -74.170 11.460 1.00 0.00 H +ATOM 961 HD22 ASN A 60 56.830 -72.670 11.479 1.00 0.00 H +ATOM 962 N ILE A 61 53.257 -76.647 8.344 1.00 11.08 N +ATOM 963 CA ILE A 61 52.180 -77.588 8.038 1.00 11.78 C +ATOM 964 C ILE A 61 52.195 -78.688 9.098 1.00 13.74 C +ATOM 965 O ILE A 61 53.226 -79.318 9.335 1.00 14.60 O +ATOM 966 CB ILE A 61 52.373 -78.131 6.612 1.00 11.80 C +ATOM 967 CG1 ILE A 61 52.208 -76.967 5.632 1.00 11.56 C +ATOM 968 CG2 ILE A 61 51.324 -79.201 6.290 1.00 13.29 C +ATOM 969 CD1 ILE A 61 52.616 -77.390 4.218 1.00 11.42 C +ATOM 970 H ILE A 61 54.124 -76.738 7.894 1.00 0.00 H +ATOM 971 HA ILE A 61 51.233 -77.069 8.100 1.00 0.00 H +ATOM 972 HB ILE A 61 53.364 -78.548 6.518 1.00 0.00 H +ATOM 973 HG12 ILE A 61 51.175 -76.652 5.626 1.00 0.00 H +ATOM 974 HG13 ILE A 61 52.828 -76.143 5.951 1.00 0.00 H +ATOM 975 HG21 ILE A 61 51.301 -79.947 7.069 1.00 0.00 H +ATOM 976 HG22 ILE A 61 51.572 -79.674 5.350 1.00 0.00 H +ATOM 977 HG23 ILE A 61 50.358 -78.733 6.209 1.00 0.00 H +ATOM 978 HD11 ILE A 61 53.693 -77.434 4.154 1.00 0.00 H +ATOM 979 HD12 ILE A 61 52.243 -76.669 3.506 1.00 0.00 H +ATOM 980 HD13 ILE A 61 52.202 -78.362 3.996 1.00 0.00 H +ATOM 981 N GLN A 62 51.052 -78.881 9.775 1.00 13.97 N +ATOM 982 CA GLN A 62 50.938 -79.867 10.859 1.00 15.52 C +ATOM 983 C GLN A 62 50.124 -81.092 10.440 1.00 13.94 C +ATOM 984 O GLN A 62 49.500 -81.113 9.378 1.00 12.15 O +ATOM 985 CB GLN A 62 50.269 -79.198 12.062 1.00 19.53 C +ATOM 986 CG GLN A 62 51.170 -78.086 12.606 1.00 26.38 C +ATOM 987 CD GLN A 62 52.445 -78.681 13.195 1.00 30.61 C +ATOM 988 OE1 GLN A 62 52.383 -79.538 14.077 1.00 33.23 O +ATOM 989 NE2 GLN A 62 53.605 -78.271 12.760 1.00 32.71 N +ATOM 990 H GLN A 62 50.277 -78.325 9.559 1.00 0.00 H +ATOM 991 HA GLN A 62 51.930 -80.191 11.135 1.00 0.00 H +ATOM 992 HB2 GLN A 62 49.318 -78.778 11.765 1.00 0.00 H +ATOM 993 HB3 GLN A 62 50.105 -79.937 12.830 1.00 0.00 H +ATOM 994 HG2 GLN A 62 51.426 -77.411 11.803 1.00 0.00 H +ATOM 995 HG3 GLN A 62 50.642 -77.543 13.376 1.00 0.00 H +ATOM 996 HE21 GLN A 62 53.652 -77.587 12.060 1.00 0.00 H +ATOM 997 HE22 GLN A 62 54.430 -78.646 13.135 1.00 0.00 H +ATOM 998 N LYS A 63 50.170 -82.122 11.287 1.00 11.73 N +ATOM 999 CA LYS A 63 49.454 -83.356 10.970 1.00 11.97 C +ATOM 1000 C LYS A 63 47.995 -83.080 10.611 1.00 10.41 C +ATOM 1001 O LYS A 63 47.346 -82.211 11.192 1.00 9.59 O +ATOM 1002 CB LYS A 63 49.492 -84.376 12.112 1.00 13.73 C +ATOM 1003 CG LYS A 63 48.854 -83.771 13.365 1.00 16.98 C +ATOM 1004 CD LYS A 63 49.030 -84.735 14.541 1.00 20.19 C +ATOM 1005 CE LYS A 63 48.221 -84.237 15.740 1.00 23.42 C +ATOM 1006 NZ LYS A 63 48.314 -85.227 16.850 1.00 25.97 N +ATOM 1007 H LYS A 63 50.715 -82.058 12.097 1.00 0.00 H +ATOM 1008 HA LYS A 63 49.938 -83.812 10.117 1.00 0.00 H +ATOM 1009 HB2 LYS A 63 48.943 -85.260 11.820 1.00 0.00 H +ATOM 1010 HB3 LYS A 63 50.516 -84.644 12.329 1.00 0.00 H +ATOM 1011 HG2 LYS A 63 49.332 -82.830 13.595 1.00 0.00 H +ATOM 1012 HG3 LYS A 63 47.802 -83.608 13.190 1.00 0.00 H +ATOM 1013 HD2 LYS A 63 48.681 -85.717 14.254 1.00 0.00 H +ATOM 1014 HD3 LYS A 63 50.075 -84.789 14.810 1.00 0.00 H +ATOM 1015 HE2 LYS A 63 48.616 -83.287 16.071 1.00 0.00 H +ATOM 1016 HE3 LYS A 63 47.187 -84.115 15.451 1.00 0.00 H +ATOM 1017 HZ1 LYS A 63 47.449 -85.185 17.425 1.00 0.00 H +ATOM 1018 HZ2 LYS A 63 49.138 -85.005 17.444 1.00 0.00 H +ATOM 1019 HZ3 LYS A 63 48.418 -86.183 16.455 1.00 0.00 H +ATOM 1020 N GLU A 64 47.510 -83.826 9.624 1.00 10.04 N +ATOM 1021 CA GLU A 64 46.142 -83.694 9.123 1.00 10.94 C +ATOM 1022 C GLU A 64 45.896 -82.363 8.424 1.00 9.74 C +ATOM 1023 O GLU A 64 44.747 -81.950 8.267 1.00 9.42 O +ATOM 1024 CB GLU A 64 45.062 -83.890 10.188 1.00 18.31 C +ATOM 1025 CG GLU A 64 45.120 -85.326 10.713 1.00 24.16 C +ATOM 1026 CD GLU A 64 43.900 -85.603 11.585 1.00 29.00 C +ATOM 1027 OE1 GLU A 64 43.189 -84.659 11.892 1.00 31.72 O +ATOM 1028 OE2 GLU A 64 43.696 -86.753 11.936 1.00 32.61 O +ATOM 1029 H GLU A 64 48.100 -84.486 9.202 1.00 0.00 H +ATOM 1030 HA GLU A 64 45.989 -84.425 8.345 1.00 0.00 H +ATOM 1031 HB2 GLU A 64 45.228 -83.193 10.996 1.00 0.00 H +ATOM 1032 HB3 GLU A 64 44.086 -83.708 9.762 1.00 0.00 H +ATOM 1033 HG2 GLU A 64 45.123 -86.001 9.871 1.00 0.00 H +ATOM 1034 HG3 GLU A 64 46.011 -85.466 11.309 1.00 0.00 H +ATOM 1035 N SER A 65 46.950 -81.729 7.935 1.00 6.85 N +ATOM 1036 CA SER A 65 46.805 -80.496 7.175 1.00 6.90 C +ATOM 1037 C SER A 65 46.336 -80.860 5.773 1.00 4.72 C +ATOM 1038 O SER A 65 46.665 -81.929 5.259 1.00 3.91 O +ATOM 1039 CB SER A 65 48.134 -79.753 7.110 1.00 7.28 C +ATOM 1040 OG SER A 65 48.432 -79.195 8.384 1.00 10.56 O +ATOM 1041 H SER A 65 47.838 -82.123 8.066 1.00 0.00 H +ATOM 1042 HA SER A 65 46.061 -79.859 7.631 1.00 0.00 H +ATOM 1043 HB2 SER A 65 48.915 -80.445 6.840 1.00 0.00 H +ATOM 1044 HB3 SER A 65 48.069 -78.976 6.361 1.00 0.00 H +ATOM 1045 HG SER A 65 47.777 -78.520 8.573 1.00 0.00 H +ATOM 1046 N THR A 66 45.567 -79.963 5.147 1.00 4.48 N +ATOM 1047 CA THR A 66 45.060 -80.200 3.793 1.00 3.80 C +ATOM 1048 C THR A 66 45.747 -79.250 2.811 1.00 4.60 C +ATOM 1049 O THR A 66 45.728 -78.031 2.981 1.00 5.33 O +ATOM 1050 CB THR A 66 43.548 -79.971 3.741 1.00 2.85 C +ATOM 1051 OG1 THR A 66 42.906 -80.864 4.640 1.00 2.15 O +ATOM 1052 CG2 THR A 66 43.041 -80.231 2.321 1.00 3.40 C +ATOM 1053 H THR A 66 45.339 -79.126 5.599 1.00 0.00 H +ATOM 1054 HA THR A 66 45.272 -81.221 3.491 1.00 0.00 H +ATOM 1055 HB THR A 66 43.326 -78.952 4.017 1.00 0.00 H +ATOM 1056 HG1 THR A 66 42.663 -80.368 5.427 1.00 0.00 H +ATOM 1057 HG21 THR A 66 43.361 -79.430 1.671 1.00 0.00 H +ATOM 1058 HG22 THR A 66 41.963 -80.281 2.327 1.00 0.00 H +ATOM 1059 HG23 THR A 66 43.443 -81.167 1.963 1.00 0.00 H +ATOM 1060 N LEU A 67 46.315 -79.836 1.761 1.00 4.17 N +ATOM 1061 CA LEU A 67 46.978 -79.085 0.697 1.00 3.85 C +ATOM 1062 C LEU A 67 46.059 -79.086 -0.518 1.00 3.80 C +ATOM 1063 O LEU A 67 45.204 -79.955 -0.668 1.00 5.54 O +ATOM 1064 CB LEU A 67 48.316 -79.765 0.339 1.00 7.18 C +ATOM 1065 CG LEU A 67 49.455 -79.188 1.177 1.00 9.67 C +ATOM 1066 CD1 LEU A 67 49.146 -79.336 2.668 1.00 8.12 C +ATOM 1067 CD2 LEU A 67 50.756 -79.925 0.845 1.00 11.66 C +ATOM 1068 H LEU A 67 46.258 -80.809 1.671 1.00 0.00 H +ATOM 1069 HA LEU A 67 47.145 -78.065 1.014 1.00 0.00 H +ATOM 1070 HB2 LEU A 67 48.237 -80.822 0.536 1.00 0.00 H +ATOM 1071 HB3 LEU A 67 48.538 -79.613 -0.709 1.00 0.00 H +ATOM 1072 HG LEU A 67 49.568 -78.154 0.933 1.00 0.00 H +ATOM 1073 HD11 LEU A 67 48.888 -80.363 2.883 1.00 0.00 H +ATOM 1074 HD12 LEU A 67 48.319 -78.694 2.931 1.00 0.00 H +ATOM 1075 HD13 LEU A 67 50.015 -79.055 3.244 1.00 0.00 H +ATOM 1076 HD21 LEU A 67 51.125 -79.585 -0.112 1.00 0.00 H +ATOM 1077 HD22 LEU A 67 50.570 -80.987 0.801 1.00 0.00 H +ATOM 1078 HD23 LEU A 67 51.493 -79.719 1.607 1.00 0.00 H +ATOM 1079 N HIS A 68 46.254 -78.099 -1.392 1.00 2.94 N +ATOM 1080 CA HIS A 68 45.460 -77.984 -2.613 1.00 4.17 C +ATOM 1081 C HIS A 68 46.374 -78.155 -3.819 1.00 5.32 C +ATOM 1082 O HIS A 68 47.441 -77.543 -3.892 1.00 7.70 O +ATOM 1083 CB HIS A 68 44.778 -76.617 -2.674 1.00 5.57 C +ATOM 1084 CG HIS A 68 43.714 -76.536 -1.616 1.00 9.95 C +ATOM 1085 ND1 HIS A 68 43.980 -76.071 -0.338 1.00 13.74 N +ATOM 1086 CD2 HIS A 68 42.380 -76.858 -1.628 1.00 12.79 C +ATOM 1087 CE1 HIS A 68 42.832 -76.124 0.360 1.00 14.75 C +ATOM 1088 NE2 HIS A 68 41.824 -76.596 -0.379 1.00 16.30 N +ATOM 1089 H HIS A 68 46.951 -77.435 -1.221 1.00 0.00 H +ATOM 1090 HA HIS A 68 44.706 -78.761 -2.630 1.00 0.00 H +ATOM 1091 HB2 HIS A 68 45.513 -75.843 -2.502 1.00 0.00 H +ATOM 1092 HB3 HIS A 68 44.335 -76.478 -3.648 1.00 0.00 H +ATOM 1093 HD1 HIS A 68 44.847 -75.759 -0.004 1.00 0.00 H +ATOM 1094 HD2 HIS A 68 41.843 -77.255 -2.478 1.00 0.00 H +ATOM 1095 HE1 HIS A 68 42.737 -75.821 1.392 1.00 0.00 H +ATOM 1096 N LEU A 69 45.955 -78.995 -4.765 1.00 5.29 N +ATOM 1097 CA LEU A 69 46.741 -79.253 -5.972 1.00 3.97 C +ATOM 1098 C LEU A 69 46.088 -78.572 -7.168 1.00 5.07 C +ATOM 1099 O LEU A 69 44.881 -78.688 -7.378 1.00 4.34 O +ATOM 1100 CB LEU A 69 46.817 -80.766 -6.232 1.00 6.08 C +ATOM 1101 CG LEU A 69 47.498 -81.079 -7.566 1.00 7.37 C +ATOM 1102 CD1 LEU A 69 48.902 -80.476 -7.604 1.00 6.87 C +ATOM 1103 CD2 LEU A 69 47.598 -82.600 -7.721 1.00 9.96 C +ATOM 1104 H LEU A 69 45.101 -79.456 -4.648 1.00 0.00 H +ATOM 1105 HA LEU A 69 47.739 -78.858 -5.850 1.00 0.00 H +ATOM 1106 HB2 LEU A 69 47.359 -81.234 -5.428 1.00 0.00 H +ATOM 1107 HB3 LEU A 69 45.815 -81.170 -6.251 1.00 0.00 H +ATOM 1108 HG LEU A 69 46.912 -80.680 -8.372 1.00 0.00 H +ATOM 1109 HD11 LEU A 69 48.838 -79.415 -7.789 1.00 0.00 H +ATOM 1110 HD12 LEU A 69 49.463 -80.940 -8.395 1.00 0.00 H +ATOM 1111 HD13 LEU A 69 49.396 -80.652 -6.664 1.00 0.00 H +ATOM 1112 HD21 LEU A 69 47.957 -82.837 -8.711 1.00 0.00 H +ATOM 1113 HD22 LEU A 69 46.623 -83.041 -7.576 1.00 0.00 H +ATOM 1114 HD23 LEU A 69 48.284 -82.993 -6.985 1.00 0.00 H +ATOM 1115 N VAL A 70 46.907 -77.869 -7.971 1.00 4.29 N +ATOM 1116 CA VAL A 70 46.461 -77.171 -9.173 1.00 6.26 C +ATOM 1117 C VAL A 70 47.259 -77.712 -10.353 1.00 9.22 C +ATOM 1118 O VAL A 70 48.464 -77.930 -10.263 1.00 9.36 O +ATOM 1119 CB VAL A 70 46.685 -75.666 -8.979 1.00 8.69 C +ATOM 1120 CG1 VAL A 70 46.872 -74.941 -10.319 1.00 9.76 C +ATOM 1121 CG2 VAL A 70 45.502 -75.052 -8.242 1.00 8.54 C +ATOM 1122 H VAL A 70 47.854 -77.824 -7.756 1.00 0.00 H +ATOM 1123 HA VAL A 70 45.424 -77.377 -9.339 1.00 0.00 H +ATOM 1124 HB VAL A 70 47.548 -75.546 -8.369 1.00 0.00 H +ATOM 1125 HG11 VAL A 70 46.824 -73.874 -10.160 1.00 0.00 H +ATOM 1126 HG12 VAL A 70 46.089 -75.238 -11.001 1.00 0.00 H +ATOM 1127 HG13 VAL A 70 47.832 -75.200 -10.740 1.00 0.00 H +ATOM 1128 HG21 VAL A 70 44.667 -74.954 -8.917 1.00 0.00 H +ATOM 1129 HG22 VAL A 70 45.788 -74.078 -7.872 1.00 0.00 H +ATOM 1130 HG23 VAL A 70 45.230 -75.686 -7.414 1.00 0.00 H +ATOM 1131 N LEU A 71 46.557 -77.948 -11.450 1.00 12.71 N +ATOM 1132 CA LEU A 71 47.172 -78.494 -12.662 1.00 16.06 C +ATOM 1133 C LEU A 71 47.406 -77.410 -13.709 1.00 18.09 C +ATOM 1134 O LEU A 71 46.496 -76.656 -14.052 1.00 19.26 O +ATOM 1135 CB LEU A 71 46.271 -79.578 -13.267 1.00 17.10 C +ATOM 1136 CG LEU A 71 46.242 -80.816 -12.356 1.00 19.37 C +ATOM 1137 CD1 LEU A 71 45.391 -80.548 -11.106 1.00 17.51 C +ATOM 1138 CD2 LEU A 71 45.650 -81.994 -13.136 1.00 19.57 C +ATOM 1139 H LEU A 71 45.601 -77.760 -11.438 1.00 0.00 H +ATOM 1140 HA LEU A 71 48.123 -78.941 -12.410 1.00 0.00 H +ATOM 1141 HB2 LEU A 71 45.272 -79.188 -13.386 1.00 0.00 H +ATOM 1142 HB3 LEU A 71 46.659 -79.859 -14.235 1.00 0.00 H +ATOM 1143 HG LEU A 71 47.248 -81.059 -12.053 1.00 0.00 H +ATOM 1144 HD11 LEU A 71 44.511 -79.984 -11.375 1.00 0.00 H +ATOM 1145 HD12 LEU A 71 45.971 -79.988 -10.391 1.00 0.00 H +ATOM 1146 HD13 LEU A 71 45.092 -81.487 -10.663 1.00 0.00 H +ATOM 1147 HD21 LEU A 71 46.364 -82.333 -13.873 1.00 0.00 H +ATOM 1148 HD22 LEU A 71 44.744 -81.679 -13.631 1.00 0.00 H +ATOM 1149 HD23 LEU A 71 45.427 -82.800 -12.454 1.00 0.00 H +ATOM 1150 N ARG A 72 48.631 -77.361 -14.231 1.00 21.47 N +ATOM 1151 CA ARG A 72 48.994 -76.393 -15.269 1.00 25.83 C +ATOM 1152 C ARG A 72 49.192 -77.134 -16.591 1.00 27.74 C +ATOM 1153 O ARG A 72 50.037 -78.023 -16.685 1.00 30.65 O +ATOM 1154 CB ARG A 72 50.292 -75.680 -14.874 1.00 28.49 C +ATOM 1155 CG ARG A 72 50.676 -74.654 -15.945 1.00 31.79 C +ATOM 1156 CD ARG A 72 51.971 -73.958 -15.530 1.00 34.05 C +ATOM 1157 NE ARG A 72 52.322 -72.923 -16.499 1.00 35.08 N +ATOM 1158 CZ ARG A 72 53.583 -72.534 -16.668 1.00 34.67 C +ATOM 1159 NH1 ARG A 72 54.454 -73.353 -17.190 1.00 35.02 N +ATOM 1160 NH2 ARG A 72 53.950 -71.333 -16.312 1.00 34.97 N +ATOM 1161 H ARG A 72 49.304 -78.005 -13.926 1.00 0.00 H +ATOM 1162 HA ARG A 72 48.208 -75.659 -15.380 1.00 0.00 H +ATOM 1163 HB2 ARG A 72 50.150 -75.176 -13.929 1.00 0.00 H +ATOM 1164 HB3 ARG A 72 51.084 -76.408 -14.776 1.00 0.00 H +ATOM 1165 HG2 ARG A 72 50.825 -75.153 -16.892 1.00 0.00 H +ATOM 1166 HG3 ARG A 72 49.891 -73.921 -16.042 1.00 0.00 H +ATOM 1167 HD2 ARG A 72 51.835 -73.506 -14.560 1.00 0.00 H +ATOM 1168 HD3 ARG A 72 52.765 -74.689 -15.476 1.00 0.00 H +ATOM 1169 HE ARG A 72 51.615 -72.506 -17.035 1.00 0.00 H +ATOM 1170 HH11 ARG A 72 54.173 -74.273 -17.464 1.00 0.00 H +ATOM 1171 HH12 ARG A 72 55.402 -73.061 -17.316 1.00 0.00 H +ATOM 1172 HH21 ARG A 72 53.283 -70.704 -15.912 1.00 0.00 H +ATOM 1173 HH22 ARG A 72 54.898 -71.042 -16.441 1.00 0.00 H +ATOM 1174 N LEU A 73 48.405 -76.782 -17.609 0.45 28.93 N +ATOM 1175 CA LEU A 73 48.510 -77.447 -18.914 0.45 30.76 C +ATOM 1176 C LEU A 73 49.211 -76.554 -19.933 0.45 32.18 C +ATOM 1177 O LEU A 73 48.751 -75.452 -20.232 0.45 32.31 O +ATOM 1178 CB LEU A 73 47.111 -77.791 -19.435 0.45 30.53 C +ATOM 1179 CG LEU A 73 46.390 -78.727 -18.455 0.45 30.16 C +ATOM 1180 CD1 LEU A 73 44.978 -79.003 -18.980 0.45 29.57 C +ATOM 1181 CD2 LEU A 73 47.160 -80.055 -18.320 0.45 29.11 C +ATOM 1182 H LEU A 73 47.739 -76.074 -17.482 1.00 0.00 H +ATOM 1183 HA LEU A 73 49.076 -78.361 -18.813 1.00 0.00 H +ATOM 1184 HB2 LEU A 73 46.538 -76.881 -19.547 1.00 0.00 H +ATOM 1185 HB3 LEU A 73 47.197 -78.279 -20.394 1.00 0.00 H +ATOM 1186 HG LEU A 73 46.323 -78.248 -17.488 1.00 0.00 H +ATOM 1187 HD11 LEU A 73 44.458 -78.068 -19.126 1.00 0.00 H +ATOM 1188 HD12 LEU A 73 44.439 -79.608 -18.266 1.00 0.00 H +ATOM 1189 HD13 LEU A 73 45.041 -79.530 -19.922 1.00 0.00 H +ATOM 1190 HD21 LEU A 73 47.605 -80.318 -19.269 1.00 0.00 H +ATOM 1191 HD22 LEU A 73 46.483 -80.840 -18.012 1.00 0.00 H +ATOM 1192 HD23 LEU A 73 47.935 -79.946 -17.577 1.00 0.00 H +ATOM 1193 N ARG A 74 50.319 -77.049 -20.473 0.45 33.82 N +ATOM 1194 CA ARG A 74 51.076 -76.305 -21.473 0.45 35.33 C +ATOM 1195 C ARG A 74 50.247 -76.114 -22.737 0.45 36.22 C +ATOM 1196 O ARG A 74 50.259 -75.049 -23.354 0.45 36.70 O +ATOM 1197 CB ARG A 74 52.365 -77.069 -21.803 0.45 36.91 C +ATOM 1198 CG ARG A 74 53.204 -76.328 -22.857 0.45 38.62 C +ATOM 1199 CD ARG A 74 53.601 -74.937 -22.352 0.45 39.75 C +ATOM 1200 NE ARG A 74 54.717 -74.418 -23.146 0.45 41.13 N +ATOM 1201 CZ ARG A 74 55.749 -73.793 -22.579 0.45 41.91 C +ATOM 1202 NH1 ARG A 74 55.602 -72.584 -22.110 0.45 42.75 N +ATOM 1203 NH2 ARG A 74 56.907 -74.389 -22.493 0.45 41.93 N +ATOM 1204 H ARG A 74 50.629 -77.938 -20.202 1.00 0.00 H +ATOM 1205 HA ARG A 74 51.326 -75.346 -21.068 1.00 0.00 H +ATOM 1206 HB2 ARG A 74 52.950 -77.180 -20.902 1.00 0.00 H +ATOM 1207 HB3 ARG A 74 52.109 -78.048 -22.180 1.00 0.00 H +ATOM 1208 HG2 ARG A 74 54.098 -76.898 -23.063 1.00 0.00 H +ATOM 1209 HG3 ARG A 74 52.630 -76.227 -23.766 1.00 0.00 H +ATOM 1210 HD2 ARG A 74 52.762 -74.265 -22.455 1.00 0.00 H +ATOM 1211 HD3 ARG A 74 53.886 -75.001 -21.311 1.00 0.00 H +ATOM 1212 HE ARG A 74 54.705 -74.535 -24.119 1.00 0.00 H +ATOM 1213 HH11 ARG A 74 54.716 -72.126 -22.176 1.00 0.00 H +ATOM 1214 HH12 ARG A 74 56.377 -72.116 -21.685 1.00 0.00 H +ATOM 1215 HH21 ARG A 74 57.021 -75.315 -22.854 1.00 0.00 H +ATOM 1216 HH22 ARG A 74 57.680 -73.920 -22.067 1.00 0.00 H +ATOM 1217 N GLY A 75 49.535 -77.167 -23.112 0.25 36.31 N +ATOM 1218 CA GLY A 75 48.693 -77.149 -24.309 0.25 36.07 C +ATOM 1219 C GLY A 75 47.277 -76.685 -23.986 0.25 36.16 C +ATOM 1220 O GLY A 75 46.956 -76.382 -22.836 0.25 36.26 O +ATOM 1221 H GLY A 75 49.580 -77.980 -22.572 1.00 0.00 H +ATOM 1222 HA2 GLY A 75 49.127 -76.484 -25.042 1.00 0.00 H +ATOM 1223 HA3 GLY A 75 48.648 -78.146 -24.721 1.00 0.00 H +ATOM 1224 N GLY A 76 46.432 -76.635 -25.013 0.25 36.05 N +ATOM 1225 CA GLY A 76 45.047 -76.211 -24.835 0.25 36.19 C +ATOM 1226 C GLY A 76 44.955 -74.695 -24.698 0.25 36.20 C +ATOM 1227 O GLY A 76 44.033 -74.234 -24.044 1.00 0.00 O +ATOM 1228 OXT GLY A 76 45.807 -74.017 -25.248 1.00 0.00 O +ATOM 1229 H GLY A 76 46.745 -76.891 -25.905 1.00 0.00 H +ATOM 1230 HA2 GLY A 76 44.469 -76.527 -25.692 1.00 0.00 H +ATOM 1231 HA3 GLY A 76 44.645 -76.671 -23.946 1.00 0.00 H +TER 1232 GLY A 76 +ENDMDL +MODEL 3 +ATOM 1 N MET A 1 52.857 -89.463 8.836 1.00 9.67 N +ATOM 2 CA MET A 1 51.617 -88.687 9.117 1.00 10.38 C +ATOM 3 C MET A 1 50.812 -88.526 7.834 1.00 9.62 C +ATOM 4 O MET A 1 51.362 -88.563 6.733 1.00 9.62 O +ATOM 5 CB MET A 1 51.991 -87.313 9.677 1.00 13.77 C +ATOM 6 CG MET A 1 52.898 -86.575 8.693 1.00 16.29 C +ATOM 7 SD MET A 1 53.560 -85.095 9.501 1.00 17.17 S +ATOM 8 CE MET A 1 53.593 -84.022 8.045 1.00 16.11 C +ATOM 9 H1 MET A 1 52.791 -90.398 9.287 1.00 0.00 H +ATOM 10 H2 MET A 1 53.679 -88.951 9.217 1.00 0.00 H +ATOM 11 H3 MET A 1 52.967 -89.583 7.810 1.00 0.00 H +ATOM 12 HA MET A 1 51.021 -89.219 9.844 1.00 0.00 H +ATOM 13 HB2 MET A 1 51.094 -86.735 9.838 1.00 0.00 H +ATOM 14 HB3 MET A 1 52.510 -87.437 10.613 1.00 0.00 H +ATOM 15 HG2 MET A 1 53.713 -87.220 8.401 1.00 0.00 H +ATOM 16 HG3 MET A 1 52.333 -86.288 7.818 1.00 0.00 H +ATOM 17 HE1 MET A 1 54.176 -83.138 8.264 1.00 0.00 H +ATOM 18 HE2 MET A 1 52.587 -83.731 7.789 1.00 0.00 H +ATOM 19 HE3 MET A 1 54.034 -84.556 7.215 1.00 0.00 H +ATOM 20 N GLN A 2 49.502 -88.353 7.985 1.00 9.27 N +ATOM 21 CA GLN A 2 48.610 -88.190 6.839 1.00 9.07 C +ATOM 22 C GLN A 2 48.346 -86.712 6.590 1.00 8.72 C +ATOM 23 O GLN A 2 48.166 -85.925 7.523 1.00 8.22 O +ATOM 24 CB GLN A 2 47.283 -88.897 7.120 1.00 14.46 C +ATOM 25 CG GLN A 2 47.499 -90.410 7.113 1.00 17.01 C +ATOM 26 CD GLN A 2 46.183 -91.125 7.393 1.00 20.10 C +ATOM 27 OE1 GLN A 2 45.276 -90.547 7.992 1.00 21.89 O +ATOM 28 NE2 GLN A 2 46.023 -92.357 6.992 1.00 19.49 N +ATOM 29 H GLN A 2 49.129 -88.345 8.891 1.00 0.00 H +ATOM 30 HA GLN A 2 49.063 -88.633 5.965 1.00 0.00 H +ATOM 31 HB2 GLN A 2 46.911 -88.591 8.088 1.00 0.00 H +ATOM 32 HB3 GLN A 2 46.565 -88.634 6.359 1.00 0.00 H +ATOM 33 HG2 GLN A 2 47.876 -90.713 6.147 1.00 0.00 H +ATOM 34 HG3 GLN A 2 48.216 -90.671 7.876 1.00 0.00 H +ATOM 35 HE21 GLN A 2 46.746 -92.814 6.514 1.00 0.00 H +ATOM 36 HE22 GLN A 2 45.180 -92.824 7.169 1.00 0.00 H +ATOM 37 N ILE A 3 48.301 -86.353 5.301 1.00 5.87 N +ATOM 38 CA ILE A 3 48.032 -84.982 4.877 1.00 5.07 C +ATOM 39 C ILE A 3 46.932 -84.992 3.814 1.00 4.01 C +ATOM 40 O ILE A 3 46.605 -86.047 3.260 1.00 4.61 O +ATOM 41 CB ILE A 3 49.309 -84.316 4.346 1.00 6.55 C +ATOM 42 CG1 ILE A 3 49.848 -85.063 3.118 1.00 4.72 C +ATOM 43 CG2 ILE A 3 50.375 -84.328 5.447 1.00 5.58 C +ATOM 44 CD1 ILE A 3 50.933 -84.220 2.441 1.00 10.83 C +ATOM 45 H ILE A 3 48.430 -87.032 4.610 1.00 0.00 H +ATOM 46 HA ILE A 3 47.677 -84.409 5.723 1.00 0.00 H +ATOM 47 HB ILE A 3 49.083 -83.292 4.089 1.00 0.00 H +ATOM 48 HG12 ILE A 3 50.269 -86.007 3.428 1.00 0.00 H +ATOM 49 HG13 ILE A 3 49.049 -85.239 2.416 1.00 0.00 H +ATOM 50 HG21 ILE A 3 49.952 -83.941 6.362 1.00 0.00 H +ATOM 51 HG22 ILE A 3 51.209 -83.712 5.148 1.00 0.00 H +ATOM 52 HG23 ILE A 3 50.715 -85.341 5.610 1.00 0.00 H +ATOM 53 HD11 ILE A 3 51.542 -83.735 3.192 1.00 0.00 H +ATOM 54 HD12 ILE A 3 50.469 -83.471 1.818 1.00 0.00 H +ATOM 55 HD13 ILE A 3 51.555 -84.858 1.832 1.00 0.00 H +ATOM 56 N PHE A 4 46.370 -83.810 3.524 1.00 4.55 N +ATOM 57 CA PHE A 4 45.309 -83.696 2.513 1.00 4.68 C +ATOM 58 C PHE A 4 45.667 -82.668 1.441 1.00 5.30 C +ATOM 59 O PHE A 4 46.172 -81.596 1.746 1.00 5.58 O +ATOM 60 CB PHE A 4 43.998 -83.272 3.179 1.00 4.83 C +ATOM 61 CG PHE A 4 43.571 -84.313 4.188 1.00 7.97 C +ATOM 62 CD1 PHE A 4 42.948 -85.490 3.754 1.00 6.69 C +ATOM 63 CD2 PHE A 4 43.782 -84.098 5.556 1.00 8.34 C +ATOM 64 CE1 PHE A 4 42.539 -86.452 4.687 1.00 9.10 C +ATOM 65 CE2 PHE A 4 43.374 -85.061 6.487 1.00 10.61 C +ATOM 66 CZ PHE A 4 42.752 -86.237 6.053 1.00 8.90 C +ATOM 67 H PHE A 4 46.691 -83.000 3.960 1.00 0.00 H +ATOM 68 HA PHE A 4 45.161 -84.655 2.040 1.00 0.00 H +ATOM 69 HB2 PHE A 4 44.141 -82.326 3.679 1.00 0.00 H +ATOM 70 HB3 PHE A 4 43.231 -83.162 2.432 1.00 0.00 H +ATOM 71 HD1 PHE A 4 42.784 -85.657 2.700 1.00 0.00 H +ATOM 72 HD2 PHE A 4 44.262 -83.190 5.892 1.00 0.00 H +ATOM 73 HE1 PHE A 4 42.059 -87.359 4.351 1.00 0.00 H +ATOM 74 HE2 PHE A 4 43.536 -84.896 7.541 1.00 0.00 H +ATOM 75 HZ PHE A 4 42.437 -86.978 6.772 1.00 0.00 H +ATOM 76 N VAL A 5 45.358 -82.993 0.183 1.00 4.44 N +ATOM 77 CA VAL A 5 45.602 -82.066 -0.932 1.00 3.87 C +ATOM 78 C VAL A 5 44.282 -81.801 -1.644 1.00 4.93 C +ATOM 79 O VAL A 5 43.620 -82.732 -2.098 1.00 6.84 O +ATOM 80 CB VAL A 5 46.607 -82.645 -1.934 1.00 2.99 C +ATOM 81 CG1 VAL A 5 46.895 -81.596 -3.019 1.00 5.28 C +ATOM 82 CG2 VAL A 5 47.918 -82.989 -1.217 1.00 9.13 C +ATOM 83 H VAL A 5 44.927 -83.853 -0.002 1.00 0.00 H +ATOM 84 HA VAL A 5 45.989 -81.128 -0.551 1.00 0.00 H +ATOM 85 HB VAL A 5 46.193 -83.534 -2.389 1.00 0.00 H +ATOM 86 HG11 VAL A 5 47.687 -81.948 -3.663 1.00 0.00 H +ATOM 87 HG12 VAL A 5 47.197 -80.669 -2.555 1.00 0.00 H +ATOM 88 HG13 VAL A 5 46.004 -81.428 -3.608 1.00 0.00 H +ATOM 89 HG21 VAL A 5 48.664 -83.269 -1.945 1.00 0.00 H +ATOM 90 HG22 VAL A 5 47.751 -83.812 -0.538 1.00 0.00 H +ATOM 91 HG23 VAL A 5 48.263 -82.129 -0.660 1.00 0.00 H +ATOM 92 N LYS A 6 43.911 -80.527 -1.765 1.00 6.04 N +ATOM 93 CA LYS A 6 42.670 -80.163 -2.456 1.00 6.12 C +ATOM 94 C LYS A 6 42.981 -79.702 -3.879 1.00 6.57 C +ATOM 95 O LYS A 6 43.961 -78.990 -4.112 1.00 5.76 O +ATOM 96 CB LYS A 6 41.923 -79.041 -1.700 1.00 7.45 C +ATOM 97 CG LYS A 6 40.967 -79.636 -0.648 1.00 11.12 C +ATOM 98 CD LYS A 6 40.006 -78.557 -0.145 1.00 14.54 C +ATOM 99 CE LYS A 6 40.778 -77.291 0.231 1.00 18.84 C +ATOM 100 NZ LYS A 6 39.922 -76.425 1.091 1.00 20.55 N +ATOM 101 H LYS A 6 44.485 -79.821 -1.404 1.00 0.00 H +ATOM 102 HA LYS A 6 42.034 -81.033 -2.521 1.00 0.00 H +ATOM 103 HB2 LYS A 6 42.647 -78.413 -1.200 1.00 0.00 H +ATOM 104 HB3 LYS A 6 41.361 -78.446 -2.407 1.00 0.00 H +ATOM 105 HG2 LYS A 6 40.388 -80.431 -1.094 1.00 0.00 H +ATOM 106 HG3 LYS A 6 41.530 -80.027 0.187 1.00 0.00 H +ATOM 107 HD2 LYS A 6 39.292 -78.327 -0.921 1.00 0.00 H +ATOM 108 HD3 LYS A 6 39.484 -78.927 0.725 1.00 0.00 H +ATOM 109 HE2 LYS A 6 41.674 -77.560 0.769 1.00 0.00 H +ATOM 110 HE3 LYS A 6 41.043 -76.755 -0.669 1.00 0.00 H +ATOM 111 HZ1 LYS A 6 40.114 -76.630 2.091 1.00 0.00 H +ATOM 112 HZ2 LYS A 6 38.920 -76.615 0.884 1.00 0.00 H +ATOM 113 HZ3 LYS A 6 40.133 -75.426 0.897 1.00 0.00 H +ATOM 114 N THR A 7 42.131 -80.108 -4.833 1.00 7.41 N +ATOM 115 CA THR A 7 42.311 -79.727 -6.233 1.00 7.48 C +ATOM 116 C THR A 7 41.390 -78.567 -6.599 1.00 8.75 C +ATOM 117 O THR A 7 40.473 -78.200 -5.864 1.00 8.58 O +ATOM 118 CB THR A 7 42.012 -80.907 -7.160 1.00 9.61 C +ATOM 119 OG1 THR A 7 40.619 -81.181 -7.154 1.00 11.78 O +ATOM 120 CG2 THR A 7 42.787 -82.150 -6.719 1.00 9.17 C +ATOM 121 H THR A 7 41.368 -80.664 -4.585 1.00 0.00 H +ATOM 122 HA THR A 7 43.338 -79.419 -6.380 1.00 0.00 H +ATOM 123 HB THR A 7 42.328 -80.656 -8.162 1.00 0.00 H +ATOM 124 HG1 THR A 7 40.342 -81.333 -8.060 1.00 0.00 H +ATOM 125 HG21 THR A 7 42.464 -83.001 -7.301 1.00 0.00 H +ATOM 126 HG22 THR A 7 42.600 -82.339 -5.672 1.00 0.00 H +ATOM 127 HG23 THR A 7 43.844 -81.989 -6.872 1.00 0.00 H +ATOM 128 N LEU A 8 41.673 -78.020 -7.754 1.00 9.84 N +ATOM 129 CA LEU A 8 40.896 -76.896 -8.273 1.00 14.15 C +ATOM 130 C LEU A 8 39.455 -77.308 -8.549 1.00 17.37 C +ATOM 131 O LEU A 8 38.572 -76.455 -8.649 1.00 17.01 O +ATOM 132 CB LEU A 8 41.504 -76.379 -9.579 1.00 16.63 C +ATOM 133 CG LEU A 8 42.972 -76.007 -9.372 1.00 18.88 C +ATOM 134 CD1 LEU A 8 43.551 -75.494 -10.693 1.00 19.31 C +ATOM 135 CD2 LEU A 8 43.097 -74.916 -8.293 1.00 18.59 C +ATOM 136 H LEU A 8 42.439 -78.374 -8.288 1.00 0.00 H +ATOM 137 HA LEU A 8 40.897 -76.100 -7.546 1.00 0.00 H +ATOM 138 HB2 LEU A 8 41.434 -77.148 -10.335 1.00 0.00 H +ATOM 139 HB3 LEU A 8 40.958 -75.506 -9.906 1.00 0.00 H +ATOM 140 HG LEU A 8 43.512 -76.885 -9.060 1.00 0.00 H +ATOM 141 HD11 LEU A 8 43.484 -76.271 -11.441 1.00 0.00 H +ATOM 142 HD12 LEU A 8 44.585 -75.220 -10.551 1.00 0.00 H +ATOM 143 HD13 LEU A 8 42.992 -74.630 -11.021 1.00 0.00 H +ATOM 144 HD21 LEU A 8 44.029 -74.381 -8.422 1.00 0.00 H +ATOM 145 HD22 LEU A 8 43.086 -75.374 -7.315 1.00 0.00 H +ATOM 146 HD23 LEU A 8 42.272 -74.223 -8.375 1.00 0.00 H +ATOM 147 N THR A 9 39.213 -78.614 -8.702 1.00 18.33 N +ATOM 148 CA THR A 9 37.862 -79.096 -9.000 1.00 19.24 C +ATOM 149 C THR A 9 37.094 -79.487 -7.740 1.00 19.48 C +ATOM 150 O THR A 9 35.927 -79.873 -7.810 1.00 23.14 O +ATOM 151 CB THR A 9 37.907 -80.255 -9.998 1.00 18.97 C +ATOM 152 OG1 THR A 9 38.520 -81.378 -9.378 1.00 20.24 O +ATOM 153 CG2 THR A 9 38.721 -79.849 -11.226 1.00 19.70 C +ATOM 154 H THR A 9 39.949 -79.255 -8.626 1.00 0.00 H +ATOM 155 HA THR A 9 37.297 -78.283 -9.437 1.00 0.00 H +ATOM 156 HB THR A 9 36.904 -80.515 -10.297 1.00 0.00 H +ATOM 157 HG1 THR A 9 37.844 -81.852 -8.888 1.00 0.00 H +ATOM 158 HG21 THR A 9 38.403 -78.873 -11.562 1.00 0.00 H +ATOM 159 HG22 THR A 9 38.567 -80.570 -12.015 1.00 0.00 H +ATOM 160 HG23 THR A 9 39.770 -79.816 -10.968 1.00 0.00 H +ATOM 161 N GLY A 10 37.740 -79.339 -6.582 1.00 19.43 N +ATOM 162 CA GLY A 10 37.087 -79.632 -5.304 1.00 18.74 C +ATOM 163 C GLY A 10 37.333 -81.052 -4.797 1.00 17.62 C +ATOM 164 O GLY A 10 36.647 -81.527 -3.892 1.00 19.74 O +ATOM 165 H GLY A 10 38.657 -78.995 -6.583 1.00 0.00 H +ATOM 166 HA2 GLY A 10 37.462 -78.945 -4.556 1.00 0.00 H +ATOM 167 HA3 GLY A 10 36.022 -79.481 -5.413 1.00 0.00 H +ATOM 168 N LYS A 11 38.325 -81.720 -5.386 1.00 13.56 N +ATOM 169 CA LYS A 11 38.649 -83.087 -4.967 1.00 11.91 C +ATOM 170 C LYS A 11 39.685 -83.058 -3.851 1.00 10.18 C +ATOM 171 O LYS A 11 40.583 -82.224 -3.879 1.00 9.10 O +ATOM 172 CB LYS A 11 39.233 -83.893 -6.131 1.00 13.43 C +ATOM 173 CG LYS A 11 39.331 -85.370 -5.747 1.00 16.69 C +ATOM 174 CD LYS A 11 39.915 -86.162 -6.918 1.00 17.92 C +ATOM 175 CE LYS A 11 40.014 -87.639 -6.537 1.00 20.81 C +ATOM 176 NZ LYS A 11 40.495 -88.424 -7.709 1.00 21.93 N +ATOM 177 H LYS A 11 38.862 -81.293 -6.087 1.00 0.00 H +ATOM 178 HA LYS A 11 37.741 -83.572 -4.633 1.00 0.00 H +ATOM 179 HB2 LYS A 11 38.604 -83.781 -7.003 1.00 0.00 H +ATOM 180 HB3 LYS A 11 40.219 -83.519 -6.365 1.00 0.00 H +ATOM 181 HG2 LYS A 11 39.972 -85.475 -4.884 1.00 0.00 H +ATOM 182 HG3 LYS A 11 38.347 -85.749 -5.514 1.00 0.00 H +ATOM 183 HD2 LYS A 11 39.274 -86.053 -7.782 1.00 0.00 H +ATOM 184 HD3 LYS A 11 40.900 -85.785 -7.152 1.00 0.00 H +ATOM 185 HE2 LYS A 11 40.709 -87.754 -5.718 1.00 0.00 H +ATOM 186 HE3 LYS A 11 39.042 -88.000 -6.237 1.00 0.00 H +ATOM 187 HZ1 LYS A 11 40.314 -87.890 -8.582 1.00 0.00 H +ATOM 188 HZ2 LYS A 11 39.992 -89.334 -7.746 1.00 0.00 H +ATOM 189 HZ3 LYS A 11 41.517 -88.595 -7.617 1.00 0.00 H +ATOM 190 N THR A 12 39.592 -83.980 -2.885 1.00 9.63 N +ATOM 191 CA THR A 12 40.581 -84.032 -1.794 1.00 9.85 C +ATOM 192 C THR A 12 41.307 -85.374 -1.835 1.00 11.66 C +ATOM 193 O THR A 12 40.671 -86.428 -1.852 1.00 12.33 O +ATOM 194 CB THR A 12 39.900 -83.850 -0.435 1.00 10.85 C +ATOM 195 OG1 THR A 12 39.244 -82.590 -0.402 1.00 10.91 O +ATOM 196 CG2 THR A 12 40.968 -83.893 0.660 1.00 9.63 C +ATOM 197 H THR A 12 38.870 -84.642 -2.914 1.00 0.00 H +ATOM 198 HA THR A 12 41.307 -83.240 -1.932 1.00 0.00 H +ATOM 199 HB THR A 12 39.185 -84.641 -0.275 1.00 0.00 H +ATOM 200 HG1 THR A 12 38.911 -82.406 -1.284 1.00 0.00 H +ATOM 201 HG21 THR A 12 40.537 -83.574 1.597 1.00 0.00 H +ATOM 202 HG22 THR A 12 41.782 -83.234 0.396 1.00 0.00 H +ATOM 203 HG23 THR A 12 41.340 -84.902 0.760 1.00 0.00 H +ATOM 204 N ILE A 13 42.643 -85.335 -1.825 1.00 10.42 N +ATOM 205 CA ILE A 13 43.445 -86.564 -1.835 1.00 11.84 C +ATOM 206 C ILE A 13 44.170 -86.723 -0.504 1.00 10.55 C +ATOM 207 O ILE A 13 44.712 -85.760 0.034 1.00 11.92 O +ATOM 208 CB ILE A 13 44.506 -86.540 -2.944 1.00 14.86 C +ATOM 209 CG1 ILE A 13 43.868 -86.067 -4.250 1.00 14.87 C +ATOM 210 CG2 ILE A 13 45.077 -87.947 -3.134 1.00 17.08 C +ATOM 211 CD1 ILE A 13 44.900 -86.106 -5.377 1.00 16.46 C +ATOM 212 H ILE A 13 43.097 -84.466 -1.807 1.00 0.00 H +ATOM 213 HA ILE A 13 42.800 -87.421 -1.974 1.00 0.00 H +ATOM 214 HB ILE A 13 45.304 -85.864 -2.667 1.00 0.00 H +ATOM 215 HG12 ILE A 13 43.038 -86.709 -4.499 1.00 0.00 H +ATOM 216 HG13 ILE A 13 43.518 -85.053 -4.128 1.00 0.00 H +ATOM 217 HG21 ILE A 13 45.391 -88.339 -2.178 1.00 0.00 H +ATOM 218 HG22 ILE A 13 45.924 -87.906 -3.802 1.00 0.00 H +ATOM 219 HG23 ILE A 13 44.317 -88.589 -3.555 1.00 0.00 H +ATOM 220 HD11 ILE A 13 45.061 -87.129 -5.684 1.00 0.00 H +ATOM 221 HD12 ILE A 13 45.832 -85.685 -5.027 1.00 0.00 H +ATOM 222 HD13 ILE A 13 44.537 -85.530 -6.215 1.00 0.00 H +ATOM 223 N THR A 14 44.198 -87.955 0.010 1.00 9.39 N +ATOM 224 CA THR A 14 44.887 -88.240 1.269 1.00 9.63 C +ATOM 225 C THR A 14 46.210 -88.927 0.960 1.00 11.20 C +ATOM 226 O THR A 14 46.248 -89.877 0.178 1.00 11.63 O +ATOM 227 CB THR A 14 44.030 -89.154 2.149 1.00 10.38 C +ATOM 228 OG1 THR A 14 42.793 -88.514 2.430 1.00 16.30 O +ATOM 229 CG2 THR A 14 44.766 -89.446 3.457 1.00 11.66 C +ATOM 230 H THR A 14 43.765 -88.690 -0.459 1.00 0.00 H +ATOM 231 HA THR A 14 45.079 -87.315 1.798 1.00 0.00 H +ATOM 232 HB THR A 14 43.845 -90.083 1.631 1.00 0.00 H +ATOM 233 HG1 THR A 14 42.458 -88.145 1.610 1.00 0.00 H +ATOM 234 HG21 THR A 14 44.101 -89.957 4.138 1.00 0.00 H +ATOM 235 HG22 THR A 14 45.092 -88.517 3.901 1.00 0.00 H +ATOM 236 HG23 THR A 14 45.624 -90.069 3.256 1.00 0.00 H +ATOM 237 N LEU A 15 47.298 -88.443 1.562 1.00 8.29 N +ATOM 238 CA LEU A 15 48.624 -89.028 1.320 1.00 9.03 C +ATOM 239 C LEU A 15 49.308 -89.381 2.631 1.00 8.59 C +ATOM 240 O LEU A 15 49.134 -88.691 3.634 1.00 7.79 O +ATOM 241 CB LEU A 15 49.497 -88.025 0.561 1.00 11.08 C +ATOM 242 CG LEU A 15 48.851 -87.673 -0.787 1.00 15.79 C +ATOM 243 CD1 LEU A 15 49.617 -86.508 -1.421 1.00 15.88 C +ATOM 244 CD2 LEU A 15 48.889 -88.889 -1.733 1.00 15.27 C +ATOM 245 H LEU A 15 47.213 -87.684 2.175 1.00 0.00 H +ATOM 246 HA LEU A 15 48.522 -89.918 0.717 1.00 0.00 H +ATOM 247 HB2 LEU A 15 49.601 -87.127 1.152 1.00 0.00 H +ATOM 248 HB3 LEU A 15 50.473 -88.454 0.392 1.00 0.00 H +ATOM 249 HG LEU A 15 47.825 -87.375 -0.623 1.00 0.00 H +ATOM 250 HD11 LEU A 15 49.711 -85.706 -0.704 1.00 0.00 H +ATOM 251 HD12 LEU A 15 49.079 -86.153 -2.288 1.00 0.00 H +ATOM 252 HD13 LEU A 15 50.600 -86.842 -1.719 1.00 0.00 H +ATOM 253 HD21 LEU A 15 48.061 -89.545 -1.511 1.00 0.00 H +ATOM 254 HD22 LEU A 15 49.817 -89.425 -1.604 1.00 0.00 H +ATOM 255 HD23 LEU A 15 48.811 -88.554 -2.759 1.00 0.00 H +ATOM 256 N GLU A 16 50.152 -90.414 2.595 1.00 11.04 N +ATOM 257 CA GLU A 16 50.936 -90.800 3.769 1.00 11.50 C +ATOM 258 C GLU A 16 52.335 -90.226 3.554 1.00 10.13 C +ATOM 259 O GLU A 16 52.982 -90.514 2.547 1.00 9.83 O +ATOM 260 CB GLU A 16 50.978 -92.339 3.931 1.00 17.22 C +ATOM 261 CG GLU A 16 50.034 -92.790 5.053 1.00 23.33 C +ATOM 262 CD GLU A 16 50.586 -92.358 6.407 1.00 26.99 C +ATOM 263 OE1 GLU A 16 51.775 -92.093 6.483 1.00 28.86 O +ATOM 264 OE2 GLU A 16 49.815 -92.307 7.350 1.00 28.90 O +ATOM 265 H GLU A 16 50.290 -90.885 1.745 1.00 0.00 H +ATOM 266 HA GLU A 16 50.504 -90.334 4.648 1.00 0.00 H +ATOM 267 HB2 GLU A 16 50.671 -92.811 3.009 1.00 0.00 H +ATOM 268 HB3 GLU A 16 51.985 -92.656 4.166 1.00 0.00 H +ATOM 269 HG2 GLU A 16 49.062 -92.343 4.903 1.00 0.00 H +ATOM 270 HG3 GLU A 16 49.940 -93.866 5.032 1.00 0.00 H +ATOM 271 N VAL A 17 52.789 -89.390 4.488 1.00 8.99 N +ATOM 272 CA VAL A 17 54.102 -88.756 4.367 1.00 8.85 C +ATOM 273 C VAL A 17 54.824 -88.704 5.705 1.00 8.04 C +ATOM 274 O VAL A 17 54.229 -88.891 6.766 1.00 8.99 O +ATOM 275 CB VAL A 17 53.935 -87.326 3.854 1.00 9.78 C +ATOM 276 CG1 VAL A 17 53.310 -87.333 2.459 1.00 12.05 C +ATOM 277 CG2 VAL A 17 53.030 -86.557 4.820 1.00 10.54 C +ATOM 278 H VAL A 17 52.231 -89.191 5.268 1.00 0.00 H +ATOM 279 HA VAL A 17 54.709 -89.309 3.664 1.00 0.00 H +ATOM 280 HB VAL A 17 54.902 -86.846 3.810 1.00 0.00 H +ATOM 281 HG11 VAL A 17 53.360 -86.341 2.037 1.00 0.00 H +ATOM 282 HG12 VAL A 17 52.278 -87.644 2.528 1.00 0.00 H +ATOM 283 HG13 VAL A 17 53.851 -88.021 1.826 1.00 0.00 H +ATOM 284 HG21 VAL A 17 53.539 -86.427 5.764 1.00 0.00 H +ATOM 285 HG22 VAL A 17 52.117 -87.113 4.977 1.00 0.00 H +ATOM 286 HG23 VAL A 17 52.795 -85.589 4.401 1.00 0.00 H +ATOM 287 N GLU A 18 56.114 -88.391 5.624 1.00 7.29 N +ATOM 288 CA GLU A 18 56.961 -88.240 6.808 1.00 7.08 C +ATOM 289 C GLU A 18 57.470 -86.794 6.827 1.00 6.45 C +ATOM 290 O GLU A 18 57.614 -86.198 5.759 1.00 5.28 O +ATOM 291 CB GLU A 18 58.139 -89.215 6.743 1.00 10.28 C +ATOM 292 CG GLU A 18 57.627 -90.653 6.857 1.00 12.65 C +ATOM 293 CD GLU A 18 57.266 -90.964 8.306 1.00 14.15 C +ATOM 294 OE1 GLU A 18 58.103 -90.743 9.165 1.00 14.33 O +ATOM 295 OE2 GLU A 18 56.157 -91.420 8.535 1.00 18.17 O +ATOM 296 H GLU A 18 56.505 -88.224 4.737 1.00 0.00 H +ATOM 297 HA GLU A 18 56.369 -88.438 7.685 1.00 0.00 H +ATOM 298 HB2 GLU A 18 58.659 -89.093 5.802 1.00 0.00 H +ATOM 299 HB3 GLU A 18 58.820 -89.006 7.553 1.00 0.00 H +ATOM 300 HG2 GLU A 18 56.752 -90.773 6.235 1.00 0.00 H +ATOM 301 HG3 GLU A 18 58.397 -91.334 6.527 1.00 0.00 H +ATOM 302 N PRO A 19 57.735 -86.186 7.966 1.00 7.24 N +ATOM 303 CA PRO A 19 58.209 -84.778 7.976 1.00 7.07 C +ATOM 304 C PRO A 19 59.494 -84.567 7.175 1.00 6.65 C +ATOM 305 O PRO A 19 59.772 -83.455 6.722 1.00 6.37 O +ATOM 306 CB PRO A 19 58.415 -84.419 9.462 1.00 7.61 C +ATOM 307 CG PRO A 19 57.629 -85.458 10.208 1.00 8.16 C +ATOM 308 CD PRO A 19 57.626 -86.722 9.333 1.00 7.49 C +ATOM 309 HA PRO A 19 57.430 -84.141 7.578 1.00 0.00 H +ATOM 310 HB2 PRO A 19 59.465 -84.479 9.727 1.00 0.00 H +ATOM 311 HB3 PRO A 19 58.029 -83.433 9.677 1.00 0.00 H +ATOM 312 HG2 PRO A 19 58.075 -85.671 11.171 1.00 0.00 H +ATOM 313 HG3 PRO A 19 56.610 -85.122 10.341 1.00 0.00 H +ATOM 314 HD2 PRO A 19 58.480 -87.354 9.542 1.00 0.00 H +ATOM 315 HD3 PRO A 19 56.701 -87.256 9.452 1.00 0.00 H +ATOM 316 N SER A 20 60.285 -85.631 7.023 1.00 6.80 N +ATOM 317 CA SER A 20 61.550 -85.540 6.298 1.00 6.28 C +ATOM 318 C SER A 20 61.360 -85.728 4.797 1.00 8.45 C +ATOM 319 O SER A 20 62.321 -85.625 4.034 1.00 7.26 O +ATOM 320 CB SER A 20 62.540 -86.575 6.831 1.00 8.57 C +ATOM 321 OG SER A 20 63.865 -86.127 6.577 1.00 11.13 O +ATOM 322 H SER A 20 60.021 -86.487 7.422 1.00 0.00 H +ATOM 323 HA SER A 20 61.972 -84.558 6.463 1.00 0.00 H +ATOM 324 HB2 SER A 20 62.403 -86.683 7.891 1.00 0.00 H +ATOM 325 HB3 SER A 20 62.373 -87.528 6.347 1.00 0.00 H +ATOM 326 HG SER A 20 64.454 -86.880 6.661 1.00 0.00 H +ATOM 327 N ASP A 21 60.128 -85.977 4.359 1.00 7.50 N +ATOM 328 CA ASP A 21 59.875 -86.136 2.934 1.00 7.70 C +ATOM 329 C ASP A 21 60.036 -84.779 2.279 1.00 7.08 C +ATOM 330 O ASP A 21 59.658 -83.738 2.833 1.00 8.11 O +ATOM 331 CB ASP A 21 58.453 -86.664 2.703 1.00 11.00 C +ATOM 332 CG ASP A 21 58.388 -88.164 2.982 1.00 15.32 C +ATOM 333 OD1 ASP A 21 59.434 -88.792 3.012 1.00 18.03 O +ATOM 334 OD2 ASP A 21 57.290 -88.663 3.164 1.00 14.36 O +ATOM 335 H ASP A 21 59.372 -86.011 4.981 1.00 0.00 H +ATOM 336 HA ASP A 21 60.589 -86.832 2.518 1.00 0.00 H +ATOM 337 HB2 ASP A 21 57.773 -86.153 3.369 1.00 0.00 H +ATOM 338 HB3 ASP A 21 58.162 -86.475 1.680 1.00 0.00 H +ATOM 339 N THR A 22 60.575 -84.822 1.060 1.00 5.37 N +ATOM 340 CA THR A 22 60.763 -83.623 0.269 1.00 6.01 C +ATOM 341 C THR A 22 59.499 -83.327 -0.520 1.00 8.01 C +ATOM 342 O THR A 22 58.711 -84.222 -0.812 1.00 8.11 O +ATOM 343 CB THR A 22 61.914 -83.782 -0.719 1.00 8.92 C +ATOM 344 OG1 THR A 22 61.593 -84.797 -1.655 1.00 10.22 O +ATOM 345 CG2 THR A 22 63.218 -84.134 -0.003 1.00 9.65 C +ATOM 346 H THR A 22 60.827 -85.688 0.678 1.00 0.00 H +ATOM 347 HA THR A 22 60.982 -82.804 0.917 1.00 0.00 H +ATOM 348 HB THR A 22 62.044 -82.850 -1.246 1.00 0.00 H +ATOM 349 HG1 THR A 22 61.529 -84.392 -2.523 1.00 0.00 H +ATOM 350 HG21 THR A 22 63.063 -85.001 0.622 1.00 0.00 H +ATOM 351 HG22 THR A 22 63.529 -83.300 0.609 1.00 0.00 H +ATOM 352 HG23 THR A 22 63.984 -84.349 -0.734 1.00 0.00 H +ATOM 353 N ILE A 23 59.339 -82.074 -0.888 1.00 8.32 N +ATOM 354 CA ILE A 23 58.196 -81.653 -1.682 1.00 9.92 C +ATOM 355 C ILE A 23 58.204 -82.404 -3.013 1.00 10.01 C +ATOM 356 O ILE A 23 57.155 -82.825 -3.496 1.00 8.71 O +ATOM 357 CB ILE A 23 58.264 -80.138 -1.871 1.00 10.78 C +ATOM 358 CG1 ILE A 23 58.085 -79.425 -0.518 1.00 11.38 C +ATOM 359 CG2 ILE A 23 57.200 -79.675 -2.869 1.00 10.90 C +ATOM 360 CD1 ILE A 23 56.748 -79.782 0.137 1.00 12.30 C +ATOM 361 H ILE A 23 60.019 -81.411 -0.627 1.00 0.00 H +ATOM 362 HA ILE A 23 57.282 -81.908 -1.173 1.00 0.00 H +ATOM 363 HB ILE A 23 59.231 -79.894 -2.259 1.00 0.00 H +ATOM 364 HG12 ILE A 23 58.889 -79.725 0.129 1.00 0.00 H +ATOM 365 HG13 ILE A 23 58.134 -78.358 -0.659 1.00 0.00 H +ATOM 366 HG21 ILE A 23 57.449 -80.039 -3.855 1.00 0.00 H +ATOM 367 HG22 ILE A 23 57.165 -78.596 -2.882 1.00 0.00 H +ATOM 368 HG23 ILE A 23 56.237 -80.064 -2.574 1.00 0.00 H +ATOM 369 HD11 ILE A 23 56.443 -78.973 0.786 1.00 0.00 H +ATOM 370 HD12 ILE A 23 56.869 -80.679 0.717 1.00 0.00 H +ATOM 371 HD13 ILE A 23 55.993 -79.940 -0.618 1.00 0.00 H +ATOM 372 N GLU A 24 59.391 -82.599 -3.591 1.00 9.54 N +ATOM 373 CA GLU A 24 59.499 -83.341 -4.848 1.00 11.81 C +ATOM 374 C GLU A 24 58.956 -84.756 -4.641 1.00 11.14 C +ATOM 375 O GLU A 24 58.285 -85.298 -5.513 1.00 10.62 O +ATOM 376 CB GLU A 24 60.954 -83.401 -5.321 1.00 19.24 C +ATOM 377 CG GLU A 24 61.029 -84.117 -6.674 1.00 27.76 C +ATOM 378 CD GLU A 24 62.476 -84.180 -7.151 1.00 32.92 C +ATOM 379 OE1 GLU A 24 63.333 -83.668 -6.451 1.00 34.80 O +ATOM 380 OE2 GLU A 24 62.705 -84.740 -8.211 1.00 36.51 O +ATOM 381 H GLU A 24 60.203 -82.264 -3.155 1.00 0.00 H +ATOM 382 HA GLU A 24 58.892 -82.841 -5.588 1.00 0.00 H +ATOM 383 HB2 GLU A 24 61.341 -82.399 -5.421 1.00 0.00 H +ATOM 384 HB3 GLU A 24 61.545 -83.943 -4.598 1.00 0.00 H +ATOM 385 HG2 GLU A 24 60.643 -85.121 -6.574 1.00 0.00 H +ATOM 386 HG3 GLU A 24 60.438 -83.576 -7.398 1.00 0.00 H +ATOM 387 N ASN A 25 59.246 -85.345 -3.481 1.00 9.43 N +ATOM 388 CA ASN A 25 58.750 -86.695 -3.205 1.00 10.96 C +ATOM 389 C ASN A 25 57.225 -86.668 -3.124 1.00 9.68 C +ATOM 390 O ASN A 25 56.557 -87.568 -3.625 1.00 9.33 O +ATOM 391 CB ASN A 25 59.321 -87.252 -1.890 1.00 16.78 C +ATOM 392 CG ASN A 25 60.788 -87.652 -2.055 1.00 22.31 C +ATOM 393 OD1 ASN A 25 61.662 -87.092 -1.397 1.00 25.66 O +ATOM 394 ND2 ASN A 25 61.112 -88.617 -2.875 1.00 24.70 N +ATOM 395 H ASN A 25 59.789 -84.866 -2.810 1.00 0.00 H +ATOM 396 HA ASN A 25 59.035 -87.340 -4.021 1.00 0.00 H +ATOM 397 HB2 ASN A 25 59.236 -86.495 -1.126 1.00 0.00 H +ATOM 398 HB3 ASN A 25 58.746 -88.122 -1.604 1.00 0.00 H +ATOM 399 HD21 ASN A 25 60.419 -89.087 -3.380 1.00 0.00 H +ATOM 400 HD22 ASN A 25 62.053 -88.869 -2.984 1.00 0.00 H +ATOM 401 N VAL A 26 56.680 -85.626 -2.497 1.00 6.52 N +ATOM 402 CA VAL A 26 55.230 -85.504 -2.375 1.00 5.53 C +ATOM 403 C VAL A 26 54.605 -85.385 -3.762 1.00 4.42 C +ATOM 404 O VAL A 26 53.599 -86.037 -4.048 1.00 3.40 O +ATOM 405 CB VAL A 26 54.845 -84.303 -1.509 1.00 3.86 C +ATOM 406 CG1 VAL A 26 53.328 -84.099 -1.552 1.00 7.25 C +ATOM 407 CG2 VAL A 26 55.298 -84.543 -0.068 1.00 8.12 C +ATOM 408 H VAL A 26 57.262 -84.932 -2.118 1.00 0.00 H +ATOM 409 HA VAL A 26 54.828 -86.410 -1.951 1.00 0.00 H +ATOM 410 HB VAL A 26 55.330 -83.418 -1.894 1.00 0.00 H +ATOM 411 HG11 VAL A 26 52.833 -85.052 -1.441 1.00 0.00 H +ATOM 412 HG12 VAL A 26 53.050 -83.657 -2.497 1.00 0.00 H +ATOM 413 HG13 VAL A 26 53.029 -83.443 -0.747 1.00 0.00 H +ATOM 414 HG21 VAL A 26 55.265 -83.614 0.478 1.00 0.00 H +ATOM 415 HG22 VAL A 26 56.307 -84.927 -0.067 1.00 0.00 H +ATOM 416 HG23 VAL A 26 54.640 -85.260 0.400 1.00 0.00 H +ATOM 417 N LYS A 27 55.205 -84.567 -4.639 1.00 2.64 N +ATOM 418 CA LYS A 27 54.692 -84.406 -5.993 1.00 4.14 C +ATOM 419 C LYS A 27 54.706 -85.759 -6.703 1.00 5.58 C +ATOM 420 O LYS A 27 53.788 -86.088 -7.450 1.00 4.11 O +ATOM 421 CB LYS A 27 55.575 -83.456 -6.808 1.00 3.97 C +ATOM 422 CG LYS A 27 55.502 -82.000 -6.295 1.00 7.45 C +ATOM 423 CD LYS A 27 55.562 -81.041 -7.502 1.00 9.02 C +ATOM 424 CE LYS A 27 55.988 -79.640 -7.040 1.00 12.90 C +ATOM 425 NZ LYS A 27 55.039 -79.151 -6.001 1.00 15.47 N +ATOM 426 H LYS A 27 56.006 -84.075 -4.377 1.00 0.00 H +ATOM 427 HA LYS A 27 53.684 -84.023 -5.958 1.00 0.00 H +ATOM 428 HB2 LYS A 27 56.600 -83.800 -6.765 1.00 0.00 H +ATOM 429 HB3 LYS A 27 55.239 -83.498 -7.834 1.00 0.00 H +ATOM 430 HG2 LYS A 27 54.577 -81.806 -5.775 1.00 0.00 H +ATOM 431 HG3 LYS A 27 56.360 -81.758 -5.679 1.00 0.00 H +ATOM 432 HD2 LYS A 27 56.277 -81.409 -8.223 1.00 0.00 H +ATOM 433 HD3 LYS A 27 54.591 -80.984 -7.959 1.00 0.00 H +ATOM 434 HE2 LYS A 27 56.985 -79.686 -6.623 1.00 0.00 H +ATOM 435 HE3 LYS A 27 55.981 -78.965 -7.882 1.00 0.00 H +ATOM 436 HZ1 LYS A 27 54.090 -79.530 -6.191 1.00 0.00 H +ATOM 437 HZ2 LYS A 27 55.009 -78.111 -6.022 1.00 0.00 H +ATOM 438 HZ3 LYS A 27 55.357 -79.470 -5.065 1.00 0.00 H +ATOM 439 N ALA A 28 55.770 -86.525 -6.472 1.00 6.61 N +ATOM 440 CA ALA A 28 55.910 -87.830 -7.107 1.00 7.74 C +ATOM 441 C ALA A 28 54.790 -88.766 -6.665 1.00 9.17 C +ATOM 442 O ALA A 28 54.266 -89.539 -7.466 1.00 11.45 O +ATOM 443 CB ALA A 28 57.276 -88.442 -6.791 1.00 7.68 C +ATOM 444 H ALA A 28 56.478 -86.202 -5.879 1.00 0.00 H +ATOM 445 HA ALA A 28 55.836 -87.695 -8.177 1.00 0.00 H +ATOM 446 HB1 ALA A 28 57.274 -89.487 -7.063 1.00 0.00 H +ATOM 447 HB2 ALA A 28 57.477 -88.345 -5.734 1.00 0.00 H +ATOM 448 HB3 ALA A 28 58.040 -87.925 -7.352 1.00 0.00 H +ATOM 449 N LYS A 29 54.416 -88.679 -5.398 1.00 8.96 N +ATOM 450 CA LYS A 29 53.338 -89.509 -4.874 1.00 7.90 C +ATOM 451 C LYS A 29 52.019 -89.127 -5.547 1.00 6.92 C +ATOM 452 O LYS A 29 51.225 -89.993 -5.904 1.00 6.87 O +ATOM 453 CB LYS A 29 53.219 -89.314 -3.362 1.00 10.28 C +ATOM 454 CG LYS A 29 54.428 -89.939 -2.665 1.00 14.94 C +ATOM 455 CD LYS A 29 54.325 -89.696 -1.155 1.00 19.69 C +ATOM 456 CE LYS A 29 55.496 -90.373 -0.421 1.00 22.63 C +ATOM 457 NZ LYS A 29 55.071 -91.727 0.033 1.00 24.98 N +ATOM 458 H LYS A 29 54.858 -88.031 -4.809 1.00 0.00 H +ATOM 459 HA LYS A 29 53.552 -90.544 -5.090 1.00 0.00 H +ATOM 460 HB2 LYS A 29 53.177 -88.258 -3.136 1.00 0.00 H +ATOM 461 HB3 LYS A 29 52.316 -89.791 -3.011 1.00 0.00 H +ATOM 462 HG2 LYS A 29 54.446 -91.002 -2.859 1.00 0.00 H +ATOM 463 HG3 LYS A 29 55.334 -89.489 -3.040 1.00 0.00 H +ATOM 464 HD2 LYS A 29 54.348 -88.631 -0.966 1.00 0.00 H +ATOM 465 HD3 LYS A 29 53.393 -90.102 -0.791 1.00 0.00 H +ATOM 466 HE2 LYS A 29 56.348 -90.466 -1.081 1.00 0.00 H +ATOM 467 HE3 LYS A 29 55.775 -89.780 0.439 1.00 0.00 H +ATOM 468 HZ1 LYS A 29 55.051 -92.375 -0.780 1.00 0.00 H +ATOM 469 HZ2 LYS A 29 54.121 -91.668 0.453 1.00 0.00 H +ATOM 470 HZ3 LYS A 29 55.743 -92.083 0.741 1.00 0.00 H +ATOM 471 N ILE A 30 51.818 -87.820 -5.767 1.00 4.57 N +ATOM 472 CA ILE A 30 50.619 -87.330 -6.450 1.00 5.58 C +ATOM 473 C ILE A 30 50.612 -87.832 -7.897 1.00 7.26 C +ATOM 474 O ILE A 30 49.569 -88.221 -8.412 1.00 9.46 O +ATOM 475 CB ILE A 30 50.550 -85.799 -6.380 1.00 5.36 C +ATOM 476 CG1 ILE A 30 50.251 -85.410 -4.920 1.00 2.94 C +ATOM 477 CG2 ILE A 30 49.441 -85.278 -7.312 1.00 2.78 C +ATOM 478 CD1 ILE A 30 50.079 -83.896 -4.785 1.00 2.00 C +ATOM 479 H ILE A 30 52.503 -87.177 -5.485 1.00 0.00 H +ATOM 480 HA ILE A 30 49.731 -87.733 -5.976 1.00 0.00 H +ATOM 481 HB ILE A 30 51.502 -85.385 -6.674 1.00 0.00 H +ATOM 482 HG12 ILE A 30 49.340 -85.895 -4.602 1.00 0.00 H +ATOM 483 HG13 ILE A 30 51.073 -85.733 -4.298 1.00 0.00 H +ATOM 484 HG21 ILE A 30 49.706 -85.478 -8.339 1.00 0.00 H +ATOM 485 HG22 ILE A 30 49.320 -84.214 -7.183 1.00 0.00 H +ATOM 486 HG23 ILE A 30 48.512 -85.776 -7.079 1.00 0.00 H +ATOM 487 HD11 ILE A 30 50.249 -83.606 -3.759 1.00 0.00 H +ATOM 488 HD12 ILE A 30 49.071 -83.626 -5.073 1.00 0.00 H +ATOM 489 HD13 ILE A 30 50.786 -83.392 -5.426 1.00 0.00 H +ATOM 490 N GLN A 31 51.773 -87.837 -8.545 1.00 7.06 N +ATOM 491 CA GLN A 31 51.871 -88.314 -9.927 1.00 8.67 C +ATOM 492 C GLN A 31 51.428 -89.770 -9.998 1.00 10.90 C +ATOM 493 O GLN A 31 50.709 -90.179 -10.910 1.00 9.63 O +ATOM 494 CB GLN A 31 53.329 -88.203 -10.388 1.00 9.12 C +ATOM 495 CG GLN A 31 53.477 -88.733 -11.819 1.00 10.76 C +ATOM 496 CD GLN A 31 54.911 -88.530 -12.300 1.00 13.78 C +ATOM 497 OE1 GLN A 31 55.746 -88.005 -11.563 1.00 14.48 O +ATOM 498 NE2 GLN A 31 55.246 -88.910 -13.503 1.00 14.76 N +ATOM 499 H GLN A 31 52.585 -87.522 -8.094 1.00 0.00 H +ATOM 500 HA GLN A 31 51.238 -87.708 -10.557 1.00 0.00 H +ATOM 501 HB2 GLN A 31 53.633 -87.166 -10.364 1.00 0.00 H +ATOM 502 HB3 GLN A 31 53.956 -88.777 -9.723 1.00 0.00 H +ATOM 503 HG2 GLN A 31 53.242 -89.786 -11.837 1.00 0.00 H +ATOM 504 HG3 GLN A 31 52.804 -88.202 -12.476 1.00 0.00 H +ATOM 505 HE21 GLN A 31 54.579 -89.322 -14.091 1.00 0.00 H +ATOM 506 HE22 GLN A 31 56.166 -88.782 -13.819 1.00 0.00 H +ATOM 507 N ASP A 32 51.898 -90.541 -9.042 1.00 10.93 N +ATOM 508 CA ASP A 32 51.582 -91.961 -9.007 1.00 14.01 C +ATOM 509 C ASP A 32 50.072 -92.172 -8.902 1.00 14.04 C +ATOM 510 O ASP A 32 49.516 -93.086 -9.510 1.00 13.39 O +ATOM 511 CB ASP A 32 52.251 -92.605 -7.792 1.00 18.01 C +ATOM 512 CG ASP A 32 53.763 -92.650 -7.985 1.00 24.33 C +ATOM 513 OD1 ASP A 32 54.201 -92.555 -9.120 1.00 26.29 O +ATOM 514 OD2 ASP A 32 54.462 -92.780 -6.993 1.00 25.17 O +ATOM 515 H ASP A 32 52.496 -90.151 -8.363 1.00 0.00 H +ATOM 516 HA ASP A 32 51.949 -92.433 -9.906 1.00 0.00 H +ATOM 517 HB2 ASP A 32 52.008 -92.021 -6.918 1.00 0.00 H +ATOM 518 HB3 ASP A 32 51.877 -93.613 -7.682 1.00 0.00 H +ATOM 519 N LYS A 33 49.427 -91.351 -8.075 1.00 14.22 N +ATOM 520 CA LYS A 33 47.990 -91.479 -7.830 1.00 14.00 C +ATOM 521 C LYS A 33 47.101 -90.826 -8.903 1.00 12.37 C +ATOM 522 O LYS A 33 46.029 -91.350 -9.206 1.00 12.17 O +ATOM 523 CB LYS A 33 47.636 -90.836 -6.485 1.00 18.62 C +ATOM 524 CG LYS A 33 48.468 -91.457 -5.333 1.00 24.00 C +ATOM 525 CD LYS A 33 47.561 -91.748 -4.130 1.00 27.61 C +ATOM 526 CE LYS A 33 48.385 -92.332 -2.982 1.00 27.64 C +ATOM 527 NZ LYS A 33 49.616 -91.517 -2.781 1.00 30.06 N +ATOM 528 H LYS A 33 49.936 -90.674 -7.581 1.00 0.00 H +ATOM 529 HA LYS A 33 47.738 -92.526 -7.798 1.00 0.00 H +ATOM 530 HB2 LYS A 33 47.839 -89.778 -6.576 1.00 0.00 H +ATOM 531 HB3 LYS A 33 46.583 -90.976 -6.294 1.00 0.00 H +ATOM 532 HG2 LYS A 33 48.929 -92.379 -5.660 1.00 0.00 H +ATOM 533 HG3 LYS A 33 49.236 -90.763 -5.031 1.00 0.00 H +ATOM 534 HD2 LYS A 33 47.090 -90.832 -3.806 1.00 0.00 H +ATOM 535 HD3 LYS A 33 46.802 -92.458 -4.423 1.00 0.00 H +ATOM 536 HE2 LYS A 33 47.794 -92.316 -2.078 1.00 0.00 H +ATOM 537 HE3 LYS A 33 48.660 -93.349 -3.217 1.00 0.00 H +ATOM 538 HZ1 LYS A 33 50.421 -91.984 -3.243 1.00 0.00 H +ATOM 539 HZ2 LYS A 33 49.806 -91.423 -1.762 1.00 0.00 H +ATOM 540 HZ3 LYS A 33 49.480 -90.574 -3.198 1.00 0.00 H +ATOM 541 N GLU A 34 47.482 -89.644 -9.401 1.00 10.11 N +ATOM 542 CA GLU A 34 46.623 -88.899 -10.349 1.00 10.07 C +ATOM 543 C GLU A 34 47.142 -88.787 -11.789 1.00 9.32 C +ATOM 544 O GLU A 34 46.383 -88.450 -12.698 1.00 11.61 O +ATOM 545 CB GLU A 34 46.404 -87.500 -9.758 1.00 14.77 C +ATOM 546 CG GLU A 34 45.567 -87.630 -8.478 1.00 18.75 C +ATOM 547 CD GLU A 34 44.129 -88.008 -8.823 1.00 22.28 C +ATOM 548 OE1 GLU A 34 43.738 -87.793 -9.959 1.00 21.95 O +ATOM 549 OE2 GLU A 34 43.441 -88.504 -7.947 1.00 25.19 O +ATOM 550 H GLU A 34 48.307 -89.227 -9.069 1.00 0.00 H +ATOM 551 HA GLU A 34 45.657 -89.380 -10.396 1.00 0.00 H +ATOM 552 HB2 GLU A 34 47.365 -87.066 -9.513 1.00 0.00 H +ATOM 553 HB3 GLU A 34 45.900 -86.882 -10.483 1.00 0.00 H +ATOM 554 HG2 GLU A 34 46.016 -88.427 -7.902 1.00 0.00 H +ATOM 555 HG3 GLU A 34 45.583 -86.699 -7.933 1.00 0.00 H +ATOM 556 N GLY A 35 48.414 -89.096 -12.002 1.00 7.22 N +ATOM 557 CA GLY A 35 48.984 -89.051 -13.353 1.00 6.29 C +ATOM 558 C GLY A 35 49.377 -87.635 -13.792 1.00 6.93 C +ATOM 559 O GLY A 35 49.681 -87.397 -14.961 1.00 7.41 O +ATOM 560 H GLY A 35 48.986 -89.379 -11.255 1.00 0.00 H +ATOM 561 HA2 GLY A 35 49.860 -89.679 -13.374 1.00 0.00 H +ATOM 562 HA3 GLY A 35 48.257 -89.430 -14.058 1.00 0.00 H +ATOM 563 N ILE A 36 49.360 -86.709 -12.845 1.00 5.86 N +ATOM 564 CA ILE A 36 49.711 -85.315 -13.133 1.00 6.07 C +ATOM 565 C ILE A 36 51.241 -85.135 -13.056 1.00 6.36 C +ATOM 566 O ILE A 36 51.813 -85.327 -11.983 1.00 6.18 O +ATOM 567 CB ILE A 36 49.052 -84.405 -12.088 1.00 7.47 C +ATOM 568 CG1 ILE A 36 47.538 -84.698 -11.989 1.00 8.52 C +ATOM 569 CG2 ILE A 36 49.257 -82.939 -12.493 1.00 7.36 C +ATOM 570 CD1 ILE A 36 47.017 -84.254 -10.618 1.00 9.49 C +ATOM 571 H ILE A 36 49.092 -86.957 -11.932 1.00 0.00 H +ATOM 572 HA ILE A 36 49.344 -85.044 -14.104 1.00 0.00 H +ATOM 573 HB ILE A 36 49.518 -84.582 -11.132 1.00 0.00 H +ATOM 574 HG12 ILE A 36 47.010 -84.162 -12.765 1.00 0.00 H +ATOM 575 HG13 ILE A 36 47.359 -85.755 -12.106 1.00 0.00 H +ATOM 576 HG21 ILE A 36 48.672 -82.725 -13.375 1.00 0.00 H +ATOM 577 HG22 ILE A 36 50.300 -82.760 -12.703 1.00 0.00 H +ATOM 578 HG23 ILE A 36 48.937 -82.296 -11.687 1.00 0.00 H +ATOM 579 HD11 ILE A 36 47.570 -84.759 -9.840 1.00 0.00 H +ATOM 580 HD12 ILE A 36 45.969 -84.501 -10.533 1.00 0.00 H +ATOM 581 HD13 ILE A 36 47.143 -83.186 -10.514 1.00 0.00 H +ATOM 582 N PRO A 37 51.934 -84.780 -14.132 1.00 8.65 N +ATOM 583 CA PRO A 37 53.421 -84.605 -14.067 1.00 9.18 C +ATOM 584 C PRO A 37 53.847 -83.516 -13.048 1.00 9.85 C +ATOM 585 O PRO A 37 53.180 -82.487 -12.937 1.00 8.51 O +ATOM 586 CB PRO A 37 53.834 -84.228 -15.503 1.00 11.42 C +ATOM 587 CG PRO A 37 52.676 -84.619 -16.370 1.00 9.27 C +ATOM 588 CD PRO A 37 51.423 -84.526 -15.494 1.00 8.33 C +ATOM 589 HA PRO A 37 53.843 -85.542 -13.788 1.00 0.00 H +ATOM 590 HB2 PRO A 37 54.012 -83.160 -15.576 1.00 0.00 H +ATOM 591 HB3 PRO A 37 54.720 -84.773 -15.797 1.00 0.00 H +ATOM 592 HG2 PRO A 37 52.597 -83.952 -17.219 1.00 0.00 H +ATOM 593 HG3 PRO A 37 52.796 -85.638 -16.714 1.00 0.00 H +ATOM 594 HD2 PRO A 37 50.979 -83.540 -15.554 1.00 0.00 H +ATOM 595 HD3 PRO A 37 50.717 -85.287 -15.783 1.00 0.00 H +ATOM 596 N PRO A 38 54.931 -83.719 -12.297 1.00 8.71 N +ATOM 597 CA PRO A 38 55.409 -82.718 -11.273 1.00 9.08 C +ATOM 598 C PRO A 38 55.677 -81.304 -11.823 1.00 9.28 C +ATOM 599 O PRO A 38 55.525 -80.329 -11.087 1.00 6.50 O +ATOM 600 CB PRO A 38 56.718 -83.323 -10.738 1.00 10.31 C +ATOM 601 CG PRO A 38 56.618 -84.782 -11.014 1.00 10.81 C +ATOM 602 CD PRO A 38 55.818 -84.912 -12.308 1.00 12.00 C +ATOM 603 HA PRO A 38 54.673 -82.622 -10.499 1.00 0.00 H +ATOM 604 HB2 PRO A 38 57.572 -82.902 -11.258 1.00 0.00 H +ATOM 605 HB3 PRO A 38 56.809 -83.151 -9.679 1.00 0.00 H +ATOM 606 HG2 PRO A 38 57.605 -85.213 -11.135 1.00 0.00 H +ATOM 607 HG3 PRO A 38 56.089 -85.278 -10.211 1.00 0.00 H +ATOM 608 HD2 PRO A 38 56.479 -84.896 -13.166 1.00 0.00 H +ATOM 609 HD3 PRO A 38 55.243 -85.819 -12.282 1.00 0.00 H +ATOM 610 N ASP A 39 56.101 -81.175 -13.071 1.00 11.20 N +ATOM 611 CA ASP A 39 56.403 -79.846 -13.614 1.00 14.96 C +ATOM 612 C ASP A 39 55.145 -79.010 -13.843 1.00 13.99 C +ATOM 613 O ASP A 39 55.231 -77.793 -14.009 1.00 13.75 O +ATOM 614 CB ASP A 39 57.218 -79.961 -14.907 1.00 24.16 C +ATOM 615 CG ASP A 39 58.629 -80.456 -14.602 1.00 31.06 C +ATOM 616 OD1 ASP A 39 59.050 -80.332 -13.464 1.00 35.55 O +ATOM 617 OD2 ASP A 39 59.270 -80.953 -15.514 1.00 34.22 O +ATOM 618 H ASP A 39 56.240 -81.977 -13.624 1.00 0.00 H +ATOM 619 HA ASP A 39 57.011 -79.339 -12.879 1.00 0.00 H +ATOM 620 HB2 ASP A 39 56.735 -80.660 -15.575 1.00 0.00 H +ATOM 621 HB3 ASP A 39 57.268 -78.974 -15.343 1.00 0.00 H +ATOM 622 N GLN A 40 53.979 -79.654 -13.862 1.00 11.60 N +ATOM 623 CA GLN A 40 52.720 -78.933 -14.086 1.00 10.76 C +ATOM 624 C GLN A 40 51.974 -78.667 -12.778 1.00 8.01 C +ATOM 625 O GLN A 40 50.857 -78.149 -12.788 1.00 8.96 O +ATOM 626 CB GLN A 40 51.818 -79.725 -15.038 1.00 11.14 C +ATOM 627 CG GLN A 40 52.475 -79.812 -16.417 1.00 14.85 C +ATOM 628 CD GLN A 40 52.537 -78.436 -17.072 1.00 16.11 C +ATOM 629 OE1 GLN A 40 51.509 -77.886 -17.463 1.00 20.52 O +ATOM 630 NE2 GLN A 40 53.692 -77.844 -17.216 1.00 18.16 N +ATOM 631 H GLN A 40 53.961 -80.621 -13.708 1.00 0.00 H +ATOM 632 HA GLN A 40 52.941 -77.983 -14.553 1.00 0.00 H +ATOM 633 HB2 GLN A 40 51.671 -80.726 -14.657 1.00 0.00 H +ATOM 634 HB3 GLN A 40 50.864 -79.230 -15.120 1.00 0.00 H +ATOM 635 HG2 GLN A 40 53.476 -80.200 -16.309 1.00 0.00 H +ATOM 636 HG3 GLN A 40 51.899 -80.477 -17.043 1.00 0.00 H +ATOM 637 HE21 GLN A 40 54.510 -78.285 -16.905 1.00 0.00 H +ATOM 638 HE22 GLN A 40 53.741 -76.960 -17.636 1.00 0.00 H +ATOM 639 N GLN A 41 52.577 -79.055 -11.661 1.00 6.52 N +ATOM 640 CA GLN A 41 51.939 -78.888 -10.348 1.00 3.87 C +ATOM 641 C GLN A 41 52.571 -77.788 -9.491 1.00 4.79 C +ATOM 642 O GLN A 41 53.793 -77.670 -9.403 1.00 6.34 O +ATOM 643 CB GLN A 41 52.062 -80.197 -9.569 1.00 4.20 C +ATOM 644 CG GLN A 41 51.178 -81.276 -10.181 1.00 3.20 C +ATOM 645 CD GLN A 41 51.259 -82.522 -9.308 1.00 4.89 C +ATOM 646 OE1 GLN A 41 50.387 -83.384 -9.366 1.00 5.21 O +ATOM 647 NE2 GLN A 41 52.263 -82.659 -8.488 1.00 7.13 N +ATOM 648 H GLN A 41 53.456 -79.488 -11.728 1.00 0.00 H +ATOM 649 HA GLN A 41 50.888 -78.672 -10.476 1.00 0.00 H +ATOM 650 HB2 GLN A 41 53.086 -80.525 -9.607 1.00 0.00 H +ATOM 651 HB3 GLN A 41 51.774 -80.041 -8.539 1.00 0.00 H +ATOM 652 HG2 GLN A 41 50.157 -80.930 -10.230 1.00 0.00 H +ATOM 653 HG3 GLN A 41 51.533 -81.515 -11.171 1.00 0.00 H +ATOM 654 HE21 GLN A 41 52.952 -81.965 -8.437 1.00 0.00 H +ATOM 655 HE22 GLN A 41 52.329 -83.455 -7.924 1.00 0.00 H +ATOM 656 N ARG A 42 51.706 -77.037 -8.803 1.00 5.73 N +ATOM 657 CA ARG A 42 52.133 -75.991 -7.869 1.00 6.97 C +ATOM 658 C ARG A 42 51.458 -76.256 -6.521 1.00 7.15 C +ATOM 659 O ARG A 42 50.235 -76.321 -6.441 1.00 7.33 O +ATOM 660 CB ARG A 42 51.739 -74.588 -8.368 1.00 13.23 C +ATOM 661 CG ARG A 42 52.817 -74.037 -9.303 1.00 21.27 C +ATOM 662 CD ARG A 42 52.409 -72.643 -9.784 1.00 26.14 C +ATOM 663 NE ARG A 42 53.528 -71.996 -10.464 1.00 32.26 N +ATOM 664 CZ ARG A 42 53.637 -70.670 -10.511 1.00 34.32 C +ATOM 665 NH1 ARG A 42 52.610 -69.942 -10.856 1.00 36.39 N +ATOM 666 NH2 ARG A 42 54.771 -70.098 -10.211 1.00 35.30 N +ATOM 667 H ARG A 42 50.748 -77.221 -8.895 1.00 0.00 H +ATOM 668 HA ARG A 42 53.200 -76.042 -7.738 1.00 0.00 H +ATOM 669 HB2 ARG A 42 50.814 -74.659 -8.913 1.00 0.00 H +ATOM 670 HB3 ARG A 42 51.616 -73.915 -7.531 1.00 0.00 H +ATOM 671 HG2 ARG A 42 53.755 -73.976 -8.773 1.00 0.00 H +ATOM 672 HG3 ARG A 42 52.923 -74.692 -10.153 1.00 0.00 H +ATOM 673 HD2 ARG A 42 51.580 -72.732 -10.470 1.00 0.00 H +ATOM 674 HD3 ARG A 42 52.107 -72.046 -8.935 1.00 0.00 H +ATOM 675 HE ARG A 42 54.213 -72.549 -10.896 1.00 0.00 H +ATOM 676 HH11 ARG A 42 51.741 -70.380 -11.085 1.00 0.00 H +ATOM 677 HH12 ARG A 42 52.693 -68.946 -10.890 1.00 0.00 H +ATOM 678 HH21 ARG A 42 55.558 -70.656 -9.947 1.00 0.00 H +ATOM 679 HH22 ARG A 42 54.854 -69.102 -10.247 1.00 0.00 H +ATOM 680 N LEU A 43 52.250 -76.415 -5.462 1.00 4.65 N +ATOM 681 CA LEU A 43 51.709 -76.680 -4.122 1.00 3.51 C +ATOM 682 C LEU A 43 51.808 -75.437 -3.248 1.00 5.56 C +ATOM 683 O LEU A 43 52.858 -74.802 -3.156 1.00 4.19 O +ATOM 684 CB LEU A 43 52.473 -77.851 -3.486 1.00 3.74 C +ATOM 685 CG LEU A 43 52.144 -79.189 -4.164 1.00 6.32 C +ATOM 686 CD1 LEU A 43 53.101 -80.252 -3.617 1.00 9.55 C +ATOM 687 CD2 LEU A 43 50.698 -79.614 -3.841 1.00 6.41 C +ATOM 688 H LEU A 43 53.222 -76.352 -5.581 1.00 0.00 H +ATOM 689 HA LEU A 43 50.668 -76.943 -4.207 1.00 0.00 H +ATOM 690 HB2 LEU A 43 53.536 -77.668 -3.554 1.00 0.00 H +ATOM 691 HB3 LEU A 43 52.182 -77.888 -2.447 1.00 0.00 H +ATOM 692 HG LEU A 43 52.272 -79.099 -5.233 1.00 0.00 H +ATOM 693 HD11 LEU A 43 54.116 -79.984 -3.865 1.00 0.00 H +ATOM 694 HD12 LEU A 43 52.863 -81.210 -4.056 1.00 0.00 H +ATOM 695 HD13 LEU A 43 52.996 -80.312 -2.544 1.00 0.00 H +ATOM 696 HD21 LEU A 43 50.477 -79.395 -2.807 1.00 0.00 H +ATOM 697 HD22 LEU A 43 50.586 -80.675 -4.012 1.00 0.00 H +ATOM 698 HD23 LEU A 43 50.010 -79.081 -4.474 1.00 0.00 H +ATOM 699 N ILE A 44 50.686 -75.099 -2.613 1.00 4.58 N +ATOM 700 CA ILE A 44 50.606 -73.929 -1.739 1.00 5.55 C +ATOM 701 C ILE A 44 50.140 -74.333 -0.342 1.00 5.46 C +ATOM 702 O ILE A 44 49.202 -75.117 -0.181 1.00 6.04 O +ATOM 703 CB ILE A 44 49.620 -72.892 -2.339 1.00 6.80 C +ATOM 704 CG1 ILE A 44 50.304 -72.046 -3.451 1.00 10.31 C +ATOM 705 CG2 ILE A 44 49.101 -71.937 -1.243 1.00 7.39 C +ATOM 706 CD1 ILE A 44 50.112 -72.675 -4.835 1.00 13.90 C +ATOM 707 H ILE A 44 49.884 -75.645 -2.747 1.00 0.00 H +ATOM 708 HA ILE A 44 51.581 -73.473 -1.648 1.00 0.00 H +ATOM 709 HB ILE A 44 48.774 -73.423 -2.760 1.00 0.00 H +ATOM 710 HG12 ILE A 44 49.872 -71.055 -3.445 1.00 0.00 H +ATOM 711 HG13 ILE A 44 51.358 -71.949 -3.261 1.00 0.00 H +ATOM 712 HG21 ILE A 44 48.369 -72.448 -0.636 1.00 0.00 H +ATOM 713 HG22 ILE A 44 48.644 -71.073 -1.703 1.00 0.00 H +ATOM 714 HG23 ILE A 44 49.926 -71.619 -0.622 1.00 0.00 H +ATOM 715 HD11 ILE A 44 50.989 -72.473 -5.435 1.00 0.00 H +ATOM 716 HD12 ILE A 44 49.242 -72.247 -5.310 1.00 0.00 H +ATOM 717 HD13 ILE A 44 49.984 -73.743 -4.739 1.00 0.00 H +ATOM 718 N PHE A 45 50.789 -73.746 0.660 1.00 6.75 N +ATOM 719 CA PHE A 45 50.437 -73.986 2.055 1.00 4.70 C +ATOM 720 C PHE A 45 50.497 -72.669 2.813 1.00 6.34 C +ATOM 721 O PHE A 45 51.505 -71.963 2.777 1.00 5.45 O +ATOM 722 CB PHE A 45 51.385 -75.005 2.689 1.00 5.51 C +ATOM 723 CG PHE A 45 51.073 -75.133 4.160 1.00 5.98 C +ATOM 724 CD1 PHE A 45 50.114 -76.054 4.598 1.00 5.87 C +ATOM 725 CD2 PHE A 45 51.739 -74.322 5.087 1.00 6.86 C +ATOM 726 CE1 PHE A 45 49.823 -76.164 5.963 1.00 6.64 C +ATOM 727 CE2 PHE A 45 51.447 -74.433 6.452 1.00 6.68 C +ATOM 728 CZ PHE A 45 50.489 -75.354 6.889 1.00 6.84 C +ATOM 729 H PHE A 45 51.507 -73.113 0.457 1.00 0.00 H +ATOM 730 HA PHE A 45 49.424 -74.370 2.103 1.00 0.00 H +ATOM 731 HB2 PHE A 45 51.258 -75.964 2.209 1.00 0.00 H +ATOM 732 HB3 PHE A 45 52.403 -74.675 2.567 1.00 0.00 H +ATOM 733 HD1 PHE A 45 49.600 -76.679 3.883 1.00 0.00 H +ATOM 734 HD2 PHE A 45 52.479 -73.612 4.750 1.00 0.00 H +ATOM 735 HE1 PHE A 45 49.083 -76.873 6.300 1.00 0.00 H +ATOM 736 HE2 PHE A 45 51.961 -73.808 7.167 1.00 0.00 H +ATOM 737 HZ PHE A 45 50.264 -75.440 7.942 1.00 0.00 H +ATOM 738 N ALA A 46 49.414 -72.346 3.498 1.00 6.53 N +ATOM 739 CA ALA A 46 49.338 -71.116 4.268 1.00 7.15 C +ATOM 740 C ALA A 46 49.763 -69.906 3.437 1.00 9.00 C +ATOM 741 O ALA A 46 50.382 -68.973 3.948 1.00 11.15 O +ATOM 742 CB ALA A 46 50.192 -71.247 5.532 1.00 8.99 C +ATOM 743 H ALA A 46 48.647 -72.956 3.496 1.00 0.00 H +ATOM 744 HA ALA A 46 48.311 -70.976 4.572 1.00 0.00 H +ATOM 745 HB1 ALA A 46 50.088 -70.354 6.131 1.00 0.00 H +ATOM 746 HB2 ALA A 46 51.228 -71.376 5.255 1.00 0.00 H +ATOM 747 HB3 ALA A 46 49.863 -72.103 6.102 1.00 0.00 H +ATOM 748 N GLY A 47 49.370 -69.909 2.161 1.00 9.35 N +ATOM 749 CA GLY A 47 49.657 -68.780 1.275 1.00 11.68 C +ATOM 750 C GLY A 47 51.060 -68.792 0.664 1.00 11.14 C +ATOM 751 O GLY A 47 51.404 -67.873 -0.079 1.00 13.93 O +ATOM 752 H GLY A 47 48.838 -70.660 1.822 1.00 0.00 H +ATOM 753 HA2 GLY A 47 48.940 -68.769 0.468 1.00 0.00 H +ATOM 754 HA3 GLY A 47 49.538 -67.869 1.843 1.00 0.00 H +ATOM 755 N LYS A 48 51.887 -69.800 0.976 1.00 10.47 N +ATOM 756 CA LYS A 48 53.258 -69.849 0.436 1.00 8.82 C +ATOM 757 C LYS A 48 53.442 -71.009 -0.545 1.00 7.68 C +ATOM 758 O LYS A 48 52.975 -72.121 -0.302 1.00 6.47 O +ATOM 759 CB LYS A 48 54.256 -70.039 1.578 1.00 9.74 C +ATOM 760 CG LYS A 48 54.106 -68.910 2.603 1.00 14.14 C +ATOM 761 CD LYS A 48 55.111 -69.097 3.747 1.00 16.32 C +ATOM 762 CE LYS A 48 54.702 -70.279 4.632 1.00 20.04 C +ATOM 763 NZ LYS A 48 55.420 -70.190 5.935 1.00 23.92 N +ATOM 764 H LYS A 48 51.593 -70.502 1.589 1.00 0.00 H +ATOM 765 HA LYS A 48 53.487 -68.923 -0.073 1.00 0.00 H +ATOM 766 HB2 LYS A 48 54.041 -70.997 2.025 1.00 0.00 H +ATOM 767 HB3 LYS A 48 55.267 -70.056 1.196 1.00 0.00 H +ATOM 768 HG2 LYS A 48 54.293 -67.960 2.122 1.00 0.00 H +ATOM 769 HG3 LYS A 48 53.102 -68.911 2.997 1.00 0.00 H +ATOM 770 HD2 LYS A 48 56.091 -69.283 3.334 1.00 0.00 H +ATOM 771 HD3 LYS A 48 55.141 -68.198 4.345 1.00 0.00 H +ATOM 772 HE2 LYS A 48 53.637 -70.252 4.808 1.00 0.00 H +ATOM 773 HE3 LYS A 48 54.964 -71.205 4.143 1.00 0.00 H +ATOM 774 HZ1 LYS A 48 56.082 -69.388 5.913 1.00 0.00 H +ATOM 775 HZ2 LYS A 48 55.948 -71.072 6.101 1.00 0.00 H +ATOM 776 HZ3 LYS A 48 54.733 -70.047 6.702 1.00 0.00 H +ATOM 777 N GLN A 49 54.158 -70.744 -1.638 1.00 8.89 N +ATOM 778 CA GLN A 49 54.439 -71.779 -2.634 1.00 7.18 C +ATOM 779 C GLN A 49 55.575 -72.650 -2.094 1.00 8.23 C +ATOM 780 O GLN A 49 56.609 -72.132 -1.674 1.00 9.70 O +ATOM 781 CB GLN A 49 54.840 -71.112 -3.955 1.00 11.67 C +ATOM 782 CG GLN A 49 54.689 -72.097 -5.120 1.00 15.82 C +ATOM 783 CD GLN A 49 54.866 -71.364 -6.447 1.00 20.21 C +ATOM 784 OE1 GLN A 49 54.965 -71.999 -7.498 1.00 23.23 O +ATOM 785 NE2 GLN A 49 54.911 -70.059 -6.465 1.00 20.67 N +ATOM 786 H GLN A 49 54.529 -69.845 -1.771 1.00 0.00 H +ATOM 787 HA GLN A 49 53.557 -72.388 -2.782 1.00 0.00 H +ATOM 788 HB2 GLN A 49 54.198 -70.257 -4.103 1.00 0.00 H +ATOM 789 HB3 GLN A 49 55.866 -70.781 -3.894 1.00 0.00 H +ATOM 790 HG2 GLN A 49 55.437 -72.871 -5.034 1.00 0.00 H +ATOM 791 HG3 GLN A 49 53.706 -72.543 -5.090 1.00 0.00 H +ATOM 792 HE21 GLN A 49 54.830 -69.555 -5.629 1.00 0.00 H +ATOM 793 HE22 GLN A 49 55.027 -69.585 -7.314 1.00 0.00 H +ATOM 794 N LEU A 50 55.381 -73.968 -2.089 1.00 6.51 N +ATOM 795 CA LEU A 50 56.408 -74.881 -1.576 1.00 7.41 C +ATOM 796 C LEU A 50 57.420 -75.249 -2.665 1.00 8.27 C +ATOM 797 O LEU A 50 57.048 -75.519 -3.807 1.00 8.34 O +ATOM 798 CB LEU A 50 55.748 -76.151 -1.037 1.00 7.13 C +ATOM 799 CG LEU A 50 54.645 -75.782 -0.041 1.00 7.53 C +ATOM 800 CD1 LEU A 50 53.941 -77.060 0.427 1.00 8.14 C +ATOM 801 CD2 LEU A 50 55.251 -75.048 1.166 1.00 9.11 C +ATOM 802 H LEU A 50 54.535 -74.333 -2.422 1.00 0.00 H +ATOM 803 HA LEU A 50 56.934 -74.402 -0.763 1.00 0.00 H +ATOM 804 HB2 LEU A 50 55.324 -76.722 -1.851 1.00 0.00 H +ATOM 805 HB3 LEU A 50 56.495 -76.748 -0.544 1.00 0.00 H +ATOM 806 HG LEU A 50 53.933 -75.140 -0.539 1.00 0.00 H +ATOM 807 HD11 LEU A 50 54.579 -77.590 1.119 1.00 0.00 H +ATOM 808 HD12 LEU A 50 53.732 -77.691 -0.425 1.00 0.00 H +ATOM 809 HD13 LEU A 50 53.015 -76.802 0.918 1.00 0.00 H +ATOM 810 HD21 LEU A 50 56.208 -75.480 1.409 1.00 0.00 H +ATOM 811 HD22 LEU A 50 54.595 -75.140 2.017 1.00 0.00 H +ATOM 812 HD23 LEU A 50 55.379 -74.003 0.925 1.00 0.00 H +ATOM 813 N GLU A 51 58.711 -75.239 -2.299 1.00 9.43 N +ATOM 814 CA GLU A 51 59.780 -75.556 -3.261 1.00 11.90 C +ATOM 815 C GLU A 51 60.141 -77.047 -3.254 1.00 11.49 C +ATOM 816 O GLU A 51 60.015 -77.724 -2.237 1.00 9.88 O +ATOM 817 CB GLU A 51 61.023 -74.716 -2.960 1.00 16.56 C +ATOM 818 CG GLU A 51 60.745 -73.252 -3.309 1.00 26.06 C +ATOM 819 CD GLU A 51 61.976 -72.400 -3.014 1.00 29.86 C +ATOM 820 OE1 GLU A 51 62.894 -72.914 -2.397 1.00 32.13 O +ATOM 821 OE2 GLU A 51 61.981 -71.245 -3.407 1.00 33.44 O +ATOM 822 H GLU A 51 58.949 -74.996 -1.381 1.00 0.00 H +ATOM 823 HA GLU A 51 59.423 -75.313 -4.251 1.00 0.00 H +ATOM 824 HB2 GLU A 51 61.272 -74.808 -1.914 1.00 0.00 H +ATOM 825 HB3 GLU A 51 61.847 -75.070 -3.562 1.00 0.00 H +ATOM 826 HG2 GLU A 51 60.509 -73.189 -4.361 1.00 0.00 H +ATOM 827 HG3 GLU A 51 59.906 -72.882 -2.739 1.00 0.00 H +ATOM 828 N ASP A 52 60.564 -77.540 -4.427 1.00 12.71 N +ATOM 829 CA ASP A 52 60.910 -78.960 -4.591 1.00 16.56 C +ATOM 830 C ASP A 52 62.162 -79.384 -3.801 1.00 15.83 C +ATOM 831 O ASP A 52 62.352 -80.574 -3.548 1.00 17.21 O +ATOM 832 CB ASP A 52 61.119 -79.266 -6.077 1.00 21.05 C +ATOM 833 CG ASP A 52 59.789 -79.208 -6.817 1.00 25.12 C +ATOM 834 OD1 ASP A 52 59.386 -78.119 -7.189 1.00 28.37 O +ATOM 835 OD2 ASP A 52 59.203 -80.259 -7.014 1.00 25.82 O +ATOM 836 H ASP A 52 60.625 -76.955 -5.202 1.00 0.00 H +ATOM 837 HA ASP A 52 60.098 -79.559 -4.236 1.00 0.00 H +ATOM 838 HB2 ASP A 52 61.799 -78.550 -6.505 1.00 0.00 H +ATOM 839 HB3 ASP A 52 61.527 -80.253 -6.180 1.00 0.00 H +ATOM 840 N GLY A 53 63.021 -78.439 -3.428 1.00 15.00 N +ATOM 841 CA GLY A 53 64.252 -78.777 -2.688 1.00 11.77 C +ATOM 842 C GLY A 53 64.086 -78.693 -1.162 1.00 11.10 C +ATOM 843 O GLY A 53 65.050 -78.912 -0.428 1.00 11.25 O +ATOM 844 H GLY A 53 62.840 -77.504 -3.662 1.00 0.00 H +ATOM 845 HA2 GLY A 53 64.555 -79.783 -2.945 1.00 0.00 H +ATOM 846 HA3 GLY A 53 65.029 -78.093 -2.994 1.00 0.00 H +ATOM 847 N ARG A 54 62.885 -78.390 -0.685 1.00 8.53 N +ATOM 848 CA ARG A 54 62.644 -78.298 0.773 1.00 9.05 C +ATOM 849 C ARG A 54 61.746 -79.448 1.268 1.00 8.96 C +ATOM 850 O ARG A 54 61.127 -80.146 0.466 1.00 11.60 O +ATOM 851 CB ARG A 54 61.971 -76.963 1.080 1.00 7.97 C +ATOM 852 CG ARG A 54 62.863 -75.762 0.709 1.00 9.62 C +ATOM 853 CD ARG A 54 64.234 -75.842 1.393 1.00 12.20 C +ATOM 854 NE ARG A 54 64.893 -74.540 1.344 1.00 18.23 N +ATOM 855 CZ ARG A 54 64.598 -73.584 2.219 1.00 22.08 C +ATOM 856 NH1 ARG A 54 64.329 -73.894 3.458 1.00 23.38 N +ATOM 857 NH2 ARG A 54 64.578 -72.336 1.840 1.00 25.50 N +ATOM 858 H ARG A 54 62.140 -78.233 -1.309 1.00 0.00 H +ATOM 859 HA ARG A 54 63.580 -78.356 1.303 1.00 0.00 H +ATOM 860 HB2 ARG A 54 61.065 -76.904 0.501 1.00 0.00 H +ATOM 861 HB3 ARG A 54 61.728 -76.917 2.131 1.00 0.00 H +ATOM 862 HG2 ARG A 54 62.975 -75.689 -0.362 1.00 0.00 H +ATOM 863 HG3 ARG A 54 62.365 -74.862 1.039 1.00 0.00 H +ATOM 864 HD2 ARG A 54 64.100 -76.132 2.424 1.00 0.00 H +ATOM 865 HD3 ARG A 54 64.855 -76.570 0.892 1.00 0.00 H +ATOM 866 HE ARG A 54 65.566 -74.368 0.653 1.00 0.00 H +ATOM 867 HH11 ARG A 54 64.344 -74.850 3.749 1.00 0.00 H +ATOM 868 HH12 ARG A 54 64.108 -73.174 4.116 1.00 0.00 H +ATOM 869 HH21 ARG A 54 64.785 -72.099 0.891 1.00 0.00 H +ATOM 870 HH22 ARG A 54 64.357 -71.617 2.499 1.00 0.00 H +ATOM 871 N THR A 55 61.683 -79.641 2.606 1.00 9.05 N +ATOM 872 CA THR A 55 60.851 -80.708 3.206 1.00 9.03 C +ATOM 873 C THR A 55 59.609 -80.150 3.903 1.00 8.15 C +ATOM 874 O THR A 55 59.494 -78.951 4.153 1.00 5.91 O +ATOM 875 CB THR A 55 61.617 -81.513 4.266 1.00 11.15 C +ATOM 876 OG1 THR A 55 61.960 -80.670 5.354 1.00 11.95 O +ATOM 877 CG2 THR A 55 62.887 -82.117 3.662 1.00 11.71 C +ATOM 878 H THR A 55 62.197 -79.049 3.190 1.00 0.00 H +ATOM 879 HA THR A 55 60.532 -81.387 2.441 1.00 0.00 H +ATOM 880 HB THR A 55 60.983 -82.313 4.616 1.00 0.00 H +ATOM 881 HG1 THR A 55 62.588 -80.016 5.036 1.00 0.00 H +ATOM 882 HG21 THR A 55 63.220 -82.943 4.281 1.00 0.00 H +ATOM 883 HG22 THR A 55 63.659 -81.365 3.617 1.00 0.00 H +ATOM 884 HG23 THR A 55 62.678 -82.479 2.665 1.00 0.00 H +ATOM 885 N LEU A 56 58.696 -81.071 4.231 1.00 6.91 N +ATOM 886 CA LEU A 56 57.454 -80.714 4.930 1.00 8.29 C +ATOM 887 C LEU A 56 57.752 -80.067 6.281 1.00 8.05 C +ATOM 888 O LEU A 56 57.088 -79.102 6.662 1.00 10.17 O +ATOM 889 CB LEU A 56 56.591 -81.961 5.180 1.00 6.60 C +ATOM 890 CG LEU A 56 56.181 -82.626 3.863 1.00 7.73 C +ATOM 891 CD1 LEU A 56 55.505 -83.963 4.179 1.00 9.85 C +ATOM 892 CD2 LEU A 56 55.191 -81.736 3.099 1.00 8.64 C +ATOM 893 H LEU A 56 58.864 -82.010 3.986 1.00 0.00 H +ATOM 894 HA LEU A 56 56.888 -80.010 4.351 1.00 0.00 H +ATOM 895 HB2 LEU A 56 57.158 -82.669 5.767 1.00 0.00 H +ATOM 896 HB3 LEU A 56 55.704 -81.674 5.726 1.00 0.00 H +ATOM 897 HG LEU A 56 57.063 -82.812 3.268 1.00 0.00 H +ATOM 898 HD11 LEU A 56 54.737 -83.811 4.923 1.00 0.00 H +ATOM 899 HD12 LEU A 56 56.241 -84.658 4.558 1.00 0.00 H +ATOM 900 HD13 LEU A 56 55.061 -84.364 3.280 1.00 0.00 H +ATOM 901 HD21 LEU A 56 54.702 -82.317 2.332 1.00 0.00 H +ATOM 902 HD22 LEU A 56 55.713 -80.916 2.644 1.00 0.00 H +ATOM 903 HD23 LEU A 56 54.449 -81.354 3.783 1.00 0.00 H +ATOM 904 N SER A 57 58.727 -80.599 7.025 1.00 8.92 N +ATOM 905 CA SER A 57 59.030 -80.034 8.338 1.00 9.00 C +ATOM 906 C SER A 57 59.466 -78.573 8.242 1.00 9.44 C +ATOM 907 O SER A 57 59.212 -77.786 9.155 1.00 10.91 O +ATOM 908 CB SER A 57 60.089 -80.856 9.073 1.00 10.32 C +ATOM 909 OG SER A 57 60.466 -80.177 10.263 1.00 13.59 O +ATOM 910 H SER A 57 59.217 -81.380 6.715 1.00 0.00 H +ATOM 911 HA SER A 57 58.117 -80.052 8.913 1.00 0.00 H +ATOM 912 HB2 SER A 57 59.688 -81.821 9.332 1.00 0.00 H +ATOM 913 HB3 SER A 57 60.947 -80.978 8.426 1.00 0.00 H +ATOM 914 HG SER A 57 61.066 -79.467 10.023 1.00 0.00 H +ATOM 915 N ASP A 58 60.115 -78.209 7.150 1.00 9.11 N +ATOM 916 CA ASP A 58 60.564 -76.829 6.981 1.00 7.91 C +ATOM 917 C ASP A 58 59.380 -75.862 6.965 1.00 9.12 C +ATOM 918 O ASP A 58 59.518 -74.703 7.354 1.00 8.61 O +ATOM 919 CB ASP A 58 61.367 -76.683 5.686 1.00 8.41 C +ATOM 920 CG ASP A 58 62.731 -77.348 5.833 1.00 11.50 C +ATOM 921 OD1 ASP A 58 63.653 -76.673 6.261 1.00 11.70 O +ATOM 922 OD2 ASP A 58 62.835 -78.518 5.517 1.00 10.05 O +ATOM 923 H ASP A 58 60.300 -78.873 6.448 1.00 0.00 H +ATOM 924 HA ASP A 58 61.205 -76.573 7.812 1.00 0.00 H +ATOM 925 HB2 ASP A 58 60.828 -77.142 4.869 1.00 0.00 H +ATOM 926 HB3 ASP A 58 61.506 -75.638 5.453 1.00 0.00 H +ATOM 927 N TYR A 59 58.215 -76.336 6.509 1.00 7.97 N +ATOM 928 CA TYR A 59 57.018 -75.485 6.447 1.00 8.45 C +ATOM 929 C TYR A 59 56.095 -75.723 7.639 1.00 10.98 C +ATOM 930 O TYR A 59 54.945 -75.282 7.639 1.00 12.95 O +ATOM 931 CB TYR A 59 56.229 -75.741 5.165 1.00 7.94 C +ATOM 932 CG TYR A 59 57.023 -75.250 3.989 1.00 6.91 C +ATOM 933 CD1 TYR A 59 56.897 -73.925 3.554 1.00 6.98 C +ATOM 934 CD2 TYR A 59 57.895 -76.121 3.337 1.00 4.59 C +ATOM 935 CE1 TYR A 59 57.647 -73.476 2.462 1.00 6.52 C +ATOM 936 CE2 TYR A 59 58.643 -75.674 2.251 1.00 5.39 C +ATOM 937 CZ TYR A 59 58.522 -74.352 1.809 1.00 6.76 C +ATOM 938 OH TYR A 59 59.266 -73.913 0.733 1.00 7.63 O +ATOM 939 H TYR A 59 58.154 -77.271 6.218 1.00 0.00 H +ATOM 940 HA TYR A 59 57.323 -74.448 6.475 1.00 0.00 H +ATOM 941 HB2 TYR A 59 56.048 -76.801 5.049 1.00 0.00 H +ATOM 942 HB3 TYR A 59 55.287 -75.215 5.214 1.00 0.00 H +ATOM 943 HD1 TYR A 59 56.220 -73.252 4.060 1.00 0.00 H +ATOM 944 HD2 TYR A 59 57.990 -77.142 3.675 1.00 0.00 H +ATOM 945 HE1 TYR A 59 57.552 -72.455 2.124 1.00 0.00 H +ATOM 946 HE2 TYR A 59 59.307 -76.351 1.752 1.00 0.00 H +ATOM 947 HH TYR A 59 59.950 -74.564 0.561 1.00 0.00 H +ATOM 948 N ASN A 60 56.602 -76.415 8.659 1.00 12.38 N +ATOM 949 CA ASN A 60 55.841 -76.713 9.867 1.00 13.94 C +ATOM 950 C ASN A 60 54.472 -77.310 9.549 1.00 14.16 C +ATOM 951 O ASN A 60 53.484 -77.006 10.216 1.00 14.26 O +ATOM 952 CB ASN A 60 55.674 -75.452 10.715 1.00 19.23 C +ATOM 953 CG ASN A 60 57.016 -75.054 11.321 1.00 22.65 C +ATOM 954 OD1 ASN A 60 57.844 -75.916 11.617 1.00 25.45 O +ATOM 955 ND2 ASN A 60 57.287 -73.792 11.511 1.00 24.09 N +ATOM 956 H ASN A 60 57.520 -76.736 8.601 1.00 0.00 H +ATOM 957 HA ASN A 60 56.401 -77.437 10.439 1.00 0.00 H +ATOM 958 HB2 ASN A 60 55.307 -74.648 10.094 1.00 0.00 H +ATOM 959 HB3 ASN A 60 54.967 -75.644 11.508 1.00 0.00 H +ATOM 960 HD21 ASN A 60 56.630 -73.108 11.266 1.00 0.00 H +ATOM 961 HD22 ASN A 60 58.148 -73.529 11.898 1.00 0.00 H +ATOM 962 N ILE A 61 54.426 -78.188 8.550 1.00 11.08 N +ATOM 963 CA ILE A 61 53.174 -78.848 8.187 1.00 11.78 C +ATOM 964 C ILE A 61 52.967 -80.010 9.154 1.00 13.74 C +ATOM 965 O ILE A 61 53.834 -80.873 9.293 1.00 14.60 O +ATOM 966 CB ILE A 61 53.238 -79.295 6.718 1.00 11.80 C +ATOM 967 CG1 ILE A 61 53.302 -78.048 5.838 1.00 11.56 C +ATOM 968 CG2 ILE A 61 51.995 -80.105 6.342 1.00 13.29 C +ATOM 969 CD1 ILE A 61 53.544 -78.440 4.380 1.00 11.42 C +ATOM 970 H ILE A 61 55.252 -78.418 8.072 1.00 0.00 H +ATOM 971 HA ILE A 61 52.358 -78.149 8.318 1.00 0.00 H +ATOM 972 HB ILE A 61 54.123 -79.894 6.565 1.00 0.00 H +ATOM 973 HG12 ILE A 61 52.368 -77.511 5.913 1.00 0.00 H +ATOM 974 HG13 ILE A 61 54.106 -77.413 6.176 1.00 0.00 H +ATOM 975 HG21 ILE A 61 52.102 -80.481 5.333 1.00 0.00 H +ATOM 976 HG22 ILE A 61 51.129 -79.468 6.394 1.00 0.00 H +ATOM 977 HG23 ILE A 61 51.875 -80.935 7.021 1.00 0.00 H +ATOM 978 HD11 ILE A 61 54.440 -79.039 4.312 1.00 0.00 H +ATOM 979 HD12 ILE A 61 53.661 -77.548 3.782 1.00 0.00 H +ATOM 980 HD13 ILE A 61 52.701 -79.009 4.016 1.00 0.00 H +ATOM 981 N GLN A 62 51.831 -79.999 9.866 1.00 13.97 N +ATOM 982 CA GLN A 62 51.525 -81.021 10.875 1.00 15.52 C +ATOM 983 C GLN A 62 50.445 -81.992 10.402 1.00 13.94 C +ATOM 984 O GLN A 62 49.803 -81.785 9.371 1.00 12.15 O +ATOM 985 CB GLN A 62 51.055 -80.320 12.153 1.00 19.53 C +ATOM 986 CG GLN A 62 52.208 -79.516 12.760 1.00 26.38 C +ATOM 987 CD GLN A 62 53.308 -80.457 13.239 1.00 30.61 C +ATOM 988 OE1 GLN A 62 54.493 -80.166 13.071 1.00 33.23 O +ATOM 989 NE2 GLN A 62 52.985 -81.575 13.830 1.00 32.71 N +ATOM 990 H GLN A 62 51.197 -79.266 9.727 1.00 0.00 H +ATOM 991 HA GLN A 62 52.423 -81.583 11.083 1.00 0.00 H +ATOM 992 HB2 GLN A 62 50.236 -79.654 11.920 1.00 0.00 H +ATOM 993 HB3 GLN A 62 50.720 -81.061 12.863 1.00 0.00 H +ATOM 994 HG2 GLN A 62 52.605 -78.846 12.012 1.00 0.00 H +ATOM 995 HG3 GLN A 62 51.841 -78.944 13.599 1.00 0.00 H +ATOM 996 HE21 GLN A 62 52.041 -81.804 13.963 1.00 0.00 H +ATOM 997 HE22 GLN A 62 53.686 -82.186 14.140 1.00 0.00 H +ATOM 998 N LYS A 63 50.280 -83.070 11.169 1.00 11.73 N +ATOM 999 CA LYS A 63 49.297 -84.081 10.800 1.00 11.97 C +ATOM 1000 C LYS A 63 47.929 -83.462 10.529 1.00 10.41 C +ATOM 1001 O LYS A 63 47.508 -82.519 11.199 1.00 9.59 O +ATOM 1002 CB LYS A 63 49.146 -85.169 11.866 1.00 13.73 C +ATOM 1003 CG LYS A 63 48.697 -84.529 13.182 1.00 16.98 C +ATOM 1004 CD LYS A 63 48.785 -85.562 14.308 1.00 20.19 C +ATOM 1005 CE LYS A 63 48.210 -84.966 15.594 1.00 23.42 C +ATOM 1006 NZ LYS A 63 48.270 -85.983 16.682 1.00 25.97 N +ATOM 1007 H LYS A 63 50.848 -83.193 11.956 1.00 0.00 H +ATOM 1008 HA LYS A 63 49.639 -84.565 9.896 1.00 0.00 H +ATOM 1009 HB2 LYS A 63 48.406 -85.886 11.543 1.00 0.00 H +ATOM 1010 HB3 LYS A 63 50.092 -85.667 12.017 1.00 0.00 H +ATOM 1011 HG2 LYS A 63 49.338 -83.690 13.411 1.00 0.00 H +ATOM 1012 HG3 LYS A 63 47.677 -84.189 13.088 1.00 0.00 H +ATOM 1013 HD2 LYS A 63 48.220 -86.442 14.034 1.00 0.00 H +ATOM 1014 HD3 LYS A 63 49.817 -85.832 14.469 1.00 0.00 H +ATOM 1015 HE2 LYS A 63 48.788 -84.100 15.880 1.00 0.00 H +ATOM 1016 HE3 LYS A 63 47.183 -84.675 15.430 1.00 0.00 H +ATOM 1017 HZ1 LYS A 63 47.611 -85.719 17.441 1.00 0.00 H +ATOM 1018 HZ2 LYS A 63 49.238 -86.027 17.061 1.00 0.00 H +ATOM 1019 HZ3 LYS A 63 48.003 -86.913 16.303 1.00 0.00 H +ATOM 1020 N GLU A 64 47.261 -84.001 9.514 1.00 10.04 N +ATOM 1021 CA GLU A 64 45.946 -83.528 9.086 1.00 10.94 C +ATOM 1022 C GLU A 64 45.989 -82.123 8.499 1.00 9.74 C +ATOM 1023 O GLU A 64 44.960 -81.452 8.424 1.00 9.42 O +ATOM 1024 CB GLU A 64 44.879 -83.564 10.182 1.00 18.31 C +ATOM 1025 CG GLU A 64 44.629 -85.014 10.602 1.00 24.16 C +ATOM 1026 CD GLU A 64 43.403 -85.080 11.507 1.00 29.00 C +ATOM 1027 OE1 GLU A 64 42.932 -84.029 11.911 1.00 31.72 O +ATOM 1028 OE2 GLU A 64 42.954 -86.180 11.783 1.00 32.61 O +ATOM 1029 H GLU A 64 47.677 -84.740 9.020 1.00 0.00 H +ATOM 1030 HA GLU A 64 45.612 -84.143 8.266 1.00 0.00 H +ATOM 1031 HB2 GLU A 64 45.218 -82.988 11.029 1.00 0.00 H +ATOM 1032 HB3 GLU A 64 43.957 -83.139 9.814 1.00 0.00 H +ATOM 1033 HG2 GLU A 64 44.458 -85.605 9.716 1.00 0.00 H +ATOM 1034 HG3 GLU A 64 45.482 -85.392 11.148 1.00 0.00 H +ATOM 1035 N SER A 65 47.147 -81.703 8.013 1.00 6.85 N +ATOM 1036 CA SER A 65 47.270 -80.410 7.356 1.00 6.90 C +ATOM 1037 C SER A 65 46.700 -80.539 5.952 1.00 4.72 C +ATOM 1038 O SER A 65 46.774 -81.605 5.341 1.00 3.91 O +ATOM 1039 CB SER A 65 48.734 -79.992 7.291 1.00 7.28 C +ATOM 1040 OG SER A 65 49.181 -79.621 8.588 1.00 10.56 O +ATOM 1041 H SER A 65 47.925 -82.294 8.078 1.00 0.00 H +ATOM 1042 HA SER A 65 46.705 -79.659 7.890 1.00 0.00 H +ATOM 1043 HB2 SER A 65 49.324 -80.823 6.941 1.00 0.00 H +ATOM 1044 HB3 SER A 65 48.836 -79.167 6.602 1.00 0.00 H +ATOM 1045 HG SER A 65 48.630 -80.072 9.232 1.00 0.00 H +ATOM 1046 N THR A 66 46.138 -79.442 5.430 1.00 4.48 N +ATOM 1047 CA THR A 66 45.567 -79.434 4.083 1.00 3.80 C +ATOM 1048 C THR A 66 46.390 -78.513 3.182 1.00 4.60 C +ATOM 1049 O THR A 66 46.539 -77.323 3.458 1.00 5.33 O +ATOM 1050 CB THR A 66 44.118 -78.937 4.120 1.00 2.85 C +ATOM 1051 OG1 THR A 66 43.346 -79.797 4.946 1.00 2.15 O +ATOM 1052 CG2 THR A 66 43.537 -78.934 2.704 1.00 3.40 C +ATOM 1053 H THR A 66 46.115 -78.618 5.954 1.00 0.00 H +ATOM 1054 HA THR A 66 45.583 -80.436 3.670 1.00 0.00 H +ATOM 1055 HB THR A 66 44.094 -77.934 4.516 1.00 0.00 H +ATOM 1056 HG1 THR A 66 43.658 -79.700 5.849 1.00 0.00 H +ATOM 1057 HG21 THR A 66 43.735 -79.884 2.231 1.00 0.00 H +ATOM 1058 HG22 THR A 66 43.995 -78.143 2.128 1.00 0.00 H +ATOM 1059 HG23 THR A 66 42.469 -78.772 2.752 1.00 0.00 H +ATOM 1060 N LEU A 67 46.879 -79.073 2.078 1.00 4.17 N +ATOM 1061 CA LEU A 67 47.641 -78.307 1.093 1.00 3.85 C +ATOM 1062 C LEU A 67 46.729 -78.050 -0.092 1.00 3.80 C +ATOM 1063 O LEU A 67 45.745 -78.762 -0.302 1.00 5.54 O +ATOM 1064 CB LEU A 67 48.862 -79.088 0.600 1.00 7.18 C +ATOM 1065 CG LEU A 67 49.737 -79.558 1.779 1.00 9.67 C +ATOM 1066 CD1 LEU A 67 49.261 -80.915 2.316 1.00 8.12 C +ATOM 1067 CD2 LEU A 67 51.192 -79.694 1.316 1.00 11.66 C +ATOM 1068 H LEU A 67 46.685 -80.014 1.897 1.00 0.00 H +ATOM 1069 HA LEU A 67 47.959 -77.366 1.519 1.00 0.00 H +ATOM 1070 HB2 LEU A 67 48.527 -79.938 0.029 1.00 0.00 H +ATOM 1071 HB3 LEU A 67 49.444 -78.442 -0.044 1.00 0.00 H +ATOM 1072 HG LEU A 67 49.697 -78.851 2.589 1.00 0.00 H +ATOM 1073 HD11 LEU A 67 48.332 -80.787 2.849 1.00 0.00 H +ATOM 1074 HD12 LEU A 67 50.005 -81.314 2.989 1.00 0.00 H +ATOM 1075 HD13 LEU A 67 49.115 -81.602 1.497 1.00 0.00 H +ATOM 1076 HD21 LEU A 67 51.229 -80.278 0.409 1.00 0.00 H +ATOM 1077 HD22 LEU A 67 51.770 -80.185 2.085 1.00 0.00 H +ATOM 1078 HD23 LEU A 67 51.602 -78.711 1.130 1.00 0.00 H +ATOM 1079 N HIS A 68 47.072 -77.029 -0.879 1.00 2.94 N +ATOM 1080 CA HIS A 68 46.300 -76.669 -2.065 1.00 4.17 C +ATOM 1081 C HIS A 68 47.148 -76.910 -3.307 1.00 5.32 C +ATOM 1082 O HIS A 68 48.310 -76.510 -3.360 1.00 7.70 O +ATOM 1083 CB HIS A 68 45.913 -75.192 -1.988 1.00 5.57 C +ATOM 1084 CG HIS A 68 44.945 -74.986 -0.857 1.00 9.95 C +ATOM 1085 ND1 HIS A 68 45.372 -74.711 0.433 1.00 13.74 N +ATOM 1086 CD2 HIS A 68 43.573 -75.012 -0.800 1.00 12.79 C +ATOM 1087 CE1 HIS A 68 44.279 -74.584 1.204 1.00 14.75 C +ATOM 1088 NE2 HIS A 68 43.154 -74.758 0.503 1.00 16.30 N +ATOM 1089 H HIS A 68 47.869 -76.506 -0.665 1.00 0.00 H +ATOM 1090 HA HIS A 68 45.406 -77.275 -2.118 1.00 0.00 H +ATOM 1091 HB2 HIS A 68 46.801 -74.602 -1.808 1.00 0.00 H +ATOM 1092 HB3 HIS A 68 45.465 -74.883 -2.919 1.00 0.00 H +ATOM 1093 HD1 HIS A 68 46.302 -74.626 0.729 1.00 0.00 H +ATOM 1094 HD2 HIS A 68 42.919 -75.198 -1.639 1.00 0.00 H +ATOM 1095 HE1 HIS A 68 44.308 -74.369 2.262 1.00 0.00 H +ATOM 1096 N LEU A 69 46.563 -77.563 -4.309 1.00 5.29 N +ATOM 1097 CA LEU A 69 47.274 -77.853 -5.556 1.00 3.97 C +ATOM 1098 C LEU A 69 46.746 -76.955 -6.670 1.00 5.07 C +ATOM 1099 O LEU A 69 45.536 -76.796 -6.833 1.00 4.34 O +ATOM 1100 CB LEU A 69 47.074 -79.330 -5.944 1.00 6.08 C +ATOM 1101 CG LEU A 69 47.604 -79.635 -7.351 1.00 7.37 C +ATOM 1102 CD1 LEU A 69 49.096 -79.316 -7.455 1.00 6.87 C +ATOM 1103 CD2 LEU A 69 47.397 -81.122 -7.647 1.00 9.96 C +ATOM 1104 H LEU A 69 45.635 -77.857 -4.210 1.00 0.00 H +ATOM 1105 HA LEU A 69 48.329 -77.660 -5.428 1.00 0.00 H +ATOM 1106 HB2 LEU A 69 47.578 -79.951 -5.221 1.00 0.00 H +ATOM 1107 HB3 LEU A 69 46.018 -79.562 -5.912 1.00 0.00 H +ATOM 1108 HG LEU A 69 47.061 -79.057 -8.075 1.00 0.00 H +ATOM 1109 HD11 LEU A 69 49.244 -78.248 -7.439 1.00 0.00 H +ATOM 1110 HD12 LEU A 69 49.476 -79.713 -8.380 1.00 0.00 H +ATOM 1111 HD13 LEU A 69 49.620 -79.769 -6.630 1.00 0.00 H +ATOM 1112 HD21 LEU A 69 47.841 -81.711 -6.858 1.00 0.00 H +ATOM 1113 HD22 LEU A 69 47.863 -81.370 -8.588 1.00 0.00 H +ATOM 1114 HD23 LEU A 69 46.339 -81.333 -7.702 1.00 0.00 H +ATOM 1115 N VAL A 70 47.674 -76.382 -7.455 1.00 4.29 N +ATOM 1116 CA VAL A 70 47.363 -75.509 -8.584 1.00 6.26 C +ATOM 1117 C VAL A 70 47.941 -76.156 -9.835 1.00 9.22 C +ATOM 1118 O VAL A 70 49.027 -76.733 -9.814 1.00 9.36 O +ATOM 1119 CB VAL A 70 47.974 -74.126 -8.322 1.00 8.69 C +ATOM 1120 CG1 VAL A 70 48.248 -73.368 -9.630 1.00 9.76 C +ATOM 1121 CG2 VAL A 70 47.026 -73.298 -7.464 1.00 8.54 C +ATOM 1122 H VAL A 70 48.613 -76.558 -7.277 1.00 0.00 H +ATOM 1123 HA VAL A 70 46.298 -75.435 -8.700 1.00 0.00 H +ATOM 1124 HB VAL A 70 48.878 -74.270 -7.771 1.00 0.00 H +ATOM 1125 HG11 VAL A 70 48.513 -72.346 -9.402 1.00 0.00 H +ATOM 1126 HG12 VAL A 70 47.360 -73.380 -10.245 1.00 0.00 H +ATOM 1127 HG13 VAL A 70 49.059 -73.838 -10.163 1.00 0.00 H +ATOM 1128 HG21 VAL A 70 47.453 -72.317 -7.313 1.00 0.00 H +ATOM 1129 HG22 VAL A 70 46.896 -73.784 -6.509 1.00 0.00 H +ATOM 1130 HG23 VAL A 70 46.074 -73.207 -7.960 1.00 0.00 H +ATOM 1131 N LEU A 71 47.178 -76.076 -10.910 1.00 12.71 N +ATOM 1132 CA LEU A 71 47.566 -76.677 -12.187 1.00 16.06 C +ATOM 1133 C LEU A 71 48.039 -75.624 -13.179 1.00 18.09 C +ATOM 1134 O LEU A 71 47.524 -74.506 -13.216 1.00 19.26 O +ATOM 1135 CB LEU A 71 46.371 -77.423 -12.784 1.00 17.10 C +ATOM 1136 CG LEU A 71 45.816 -78.426 -11.765 1.00 19.37 C +ATOM 1137 CD1 LEU A 71 44.622 -79.161 -12.382 1.00 17.51 C +ATOM 1138 CD2 LEU A 71 46.903 -79.444 -11.379 1.00 19.57 C +ATOM 1139 H LEU A 71 46.321 -75.615 -10.836 1.00 0.00 H +ATOM 1140 HA LEU A 71 48.368 -77.383 -12.028 1.00 0.00 H +ATOM 1141 HB2 LEU A 71 45.600 -76.713 -13.046 1.00 0.00 H +ATOM 1142 HB3 LEU A 71 46.686 -77.953 -13.671 1.00 0.00 H +ATOM 1143 HG LEU A 71 45.490 -77.894 -10.882 1.00 0.00 H +ATOM 1144 HD11 LEU A 71 44.959 -79.757 -13.217 1.00 0.00 H +ATOM 1145 HD12 LEU A 71 43.893 -78.441 -12.724 1.00 0.00 H +ATOM 1146 HD13 LEU A 71 44.172 -79.804 -11.640 1.00 0.00 H +ATOM 1147 HD21 LEU A 71 46.442 -80.344 -10.996 1.00 0.00 H +ATOM 1148 HD22 LEU A 71 47.539 -79.020 -10.616 1.00 0.00 H +ATOM 1149 HD23 LEU A 71 47.498 -79.689 -12.248 1.00 0.00 H +ATOM 1150 N ARG A 72 49.020 -76.007 -13.994 1.00 21.47 N +ATOM 1151 CA ARG A 72 49.578 -75.122 -15.016 1.00 25.83 C +ATOM 1152 C ARG A 72 49.387 -75.741 -16.396 1.00 27.74 C +ATOM 1153 O ARG A 72 49.550 -76.948 -16.566 1.00 30.65 O +ATOM 1154 CB ARG A 72 51.065 -74.919 -14.763 1.00 28.49 C +ATOM 1155 CG ARG A 72 51.246 -74.073 -13.509 1.00 31.79 C +ATOM 1156 CD ARG A 72 52.731 -73.887 -13.244 1.00 34.05 C +ATOM 1157 NE ARG A 72 53.372 -73.216 -14.368 1.00 35.08 N +ATOM 1158 CZ ARG A 72 54.613 -72.750 -14.271 1.00 34.67 C +ATOM 1159 NH1 ARG A 72 55.623 -73.576 -14.300 1.00 34.97 N +ATOM 1160 NH2 ARG A 72 54.821 -71.468 -14.143 1.00 35.02 N +ATOM 1161 H ARG A 72 49.373 -76.917 -13.913 1.00 0.00 H +ATOM 1162 HA ARG A 72 49.089 -74.160 -14.975 1.00 0.00 H +ATOM 1163 HB2 ARG A 72 51.543 -75.879 -14.624 1.00 0.00 H +ATOM 1164 HB3 ARG A 72 51.510 -74.412 -15.606 1.00 0.00 H +ATOM 1165 HG2 ARG A 72 50.781 -73.108 -13.655 1.00 0.00 H +ATOM 1166 HG3 ARG A 72 50.790 -74.571 -12.667 1.00 0.00 H +ATOM 1167 HD2 ARG A 72 52.858 -73.294 -12.357 1.00 0.00 H +ATOM 1168 HD3 ARG A 72 53.183 -74.854 -13.097 1.00 0.00 H +ATOM 1169 HE ARG A 72 52.881 -73.109 -15.210 1.00 0.00 H +ATOM 1170 HH11 ARG A 72 55.462 -74.559 -14.395 1.00 0.00 H +ATOM 1171 HH12 ARG A 72 56.557 -73.227 -14.225 1.00 0.00 H +ATOM 1172 HH21 ARG A 72 54.047 -70.836 -14.119 1.00 0.00 H +ATOM 1173 HH22 ARG A 72 55.755 -71.118 -14.071 1.00 0.00 H +ATOM 1174 N LEU A 73 49.045 -74.914 -17.381 0.45 28.93 N +ATOM 1175 CA LEU A 73 48.841 -75.396 -18.752 0.45 30.76 C +ATOM 1176 C LEU A 73 49.759 -74.644 -19.711 0.45 32.18 C +ATOM 1177 O LEU A 73 49.800 -73.414 -19.708 0.45 32.31 O +ATOM 1178 CB LEU A 73 47.382 -75.169 -19.166 0.45 30.53 C +ATOM 1179 CG LEU A 73 46.439 -75.974 -18.257 0.45 30.16 C +ATOM 1180 CD1 LEU A 73 45.010 -75.451 -18.426 0.45 29.57 C +ATOM 1181 CD2 LEU A 73 46.470 -77.465 -18.632 0.45 29.11 C +ATOM 1182 H LEU A 73 48.930 -73.960 -17.186 1.00 0.00 H +ATOM 1183 HA LEU A 73 49.068 -76.452 -18.811 1.00 0.00 H +ATOM 1184 HB2 LEU A 73 47.150 -74.117 -19.080 1.00 0.00 H +ATOM 1185 HB3 LEU A 73 47.248 -75.479 -20.191 1.00 0.00 H +ATOM 1186 HG LEU A 73 46.745 -75.853 -17.227 1.00 0.00 H +ATOM 1187 HD11 LEU A 73 44.726 -75.507 -19.466 1.00 0.00 H +ATOM 1188 HD12 LEU A 73 44.962 -74.424 -18.095 1.00 0.00 H +ATOM 1189 HD13 LEU A 73 44.335 -76.052 -17.835 1.00 0.00 H +ATOM 1190 HD21 LEU A 73 46.420 -77.574 -19.705 1.00 0.00 H +ATOM 1191 HD22 LEU A 73 45.623 -77.965 -18.184 1.00 0.00 H +ATOM 1192 HD23 LEU A 73 47.380 -77.914 -18.266 1.00 0.00 H +ATOM 1193 N ARG A 74 50.492 -75.388 -20.534 0.45 33.82 N +ATOM 1194 CA ARG A 74 51.402 -74.774 -21.495 0.45 35.33 C +ATOM 1195 C ARG A 74 50.637 -74.264 -22.710 0.45 36.22 C +ATOM 1196 O ARG A 74 51.053 -73.309 -23.366 0.45 36.70 O +ATOM 1197 CB ARG A 74 52.469 -75.784 -21.927 0.45 36.91 C +ATOM 1198 CG ARG A 74 51.814 -76.944 -22.680 0.45 38.62 C +ATOM 1199 CD ARG A 74 52.865 -78.015 -22.978 0.45 39.75 C +ATOM 1200 NE ARG A 74 53.916 -77.467 -23.828 0.45 41.13 N +ATOM 1201 CZ ARG A 74 54.911 -78.229 -24.268 0.45 41.91 C +ATOM 1202 NH1 ARG A 74 55.833 -78.640 -23.441 0.45 41.93 N +ATOM 1203 NH2 ARG A 74 54.965 -78.567 -25.527 0.45 42.75 N +ATOM 1204 H ARG A 74 50.419 -76.365 -20.495 1.00 0.00 H +ATOM 1205 HA ARG A 74 51.889 -73.938 -21.023 1.00 0.00 H +ATOM 1206 HB2 ARG A 74 53.185 -75.295 -22.572 1.00 0.00 H +ATOM 1207 HB3 ARG A 74 52.976 -76.166 -21.053 1.00 0.00 H +ATOM 1208 HG2 ARG A 74 51.027 -77.369 -22.074 1.00 0.00 H +ATOM 1209 HG3 ARG A 74 51.400 -76.584 -23.608 1.00 0.00 H +ATOM 1210 HD2 ARG A 74 53.300 -78.357 -22.051 1.00 0.00 H +ATOM 1211 HD3 ARG A 74 52.394 -78.848 -23.479 1.00 0.00 H +ATOM 1212 HE ARG A 74 53.887 -76.520 -24.079 1.00 0.00 H +ATOM 1213 HH11 ARG A 74 55.790 -78.383 -22.475 1.00 0.00 H +ATOM 1214 HH12 ARG A 74 56.583 -79.213 -23.772 1.00 0.00 H +ATOM 1215 HH21 ARG A 74 54.256 -78.253 -26.160 1.00 0.00 H +ATOM 1216 HH22 ARG A 74 55.715 -79.138 -25.860 1.00 0.00 H +ATOM 1217 N GLY A 75 49.516 -74.909 -22.999 0.25 36.31 N +ATOM 1218 CA GLY A 75 48.687 -74.518 -24.134 0.25 36.07 C +ATOM 1219 C GLY A 75 49.251 -75.067 -25.440 0.25 36.16 C +ATOM 1220 O GLY A 75 50.058 -75.996 -25.438 0.25 36.26 O +ATOM 1221 H GLY A 75 49.239 -75.658 -22.434 1.00 0.00 H +ATOM 1222 HA2 GLY A 75 47.686 -74.901 -23.991 1.00 0.00 H +ATOM 1223 HA3 GLY A 75 48.649 -73.441 -24.193 1.00 0.00 H +ATOM 1224 N GLY A 76 48.820 -74.486 -26.555 0.25 36.05 N +ATOM 1225 CA GLY A 76 49.289 -74.924 -27.864 0.25 36.19 C +ATOM 1226 C GLY A 76 50.810 -74.851 -27.950 0.25 36.20 C +ATOM 1227 O GLY A 76 51.367 -73.894 -27.439 1.00 0.00 O +ATOM 1228 OXT GLY A 76 51.394 -75.754 -28.526 1.00 0.00 O +ATOM 1229 H GLY A 76 48.176 -73.749 -26.496 1.00 0.00 H +ATOM 1230 HA2 GLY A 76 48.971 -75.944 -28.031 1.00 0.00 H +ATOM 1231 HA3 GLY A 76 48.862 -74.289 -28.625 1.00 0.00 H +TER 1232 GLY A 76 +ENDMDL +MODEL 4 +ATOM 1 N MET A 1 52.843 -89.493 8.945 1.00 9.67 N +ATOM 2 CA MET A 1 51.702 -88.594 9.278 1.00 10.38 C +ATOM 3 C MET A 1 50.840 -88.389 8.038 1.00 9.62 C +ATOM 4 O MET A 1 51.323 -88.488 6.911 1.00 9.62 O +ATOM 5 CB MET A 1 52.242 -87.249 9.774 1.00 13.77 C +ATOM 6 CG MET A 1 53.169 -86.641 8.722 1.00 16.29 C +ATOM 7 SD MET A 1 54.026 -85.211 9.437 1.00 17.17 S +ATOM 8 CE MET A 1 53.884 -84.095 8.019 1.00 16.11 C +ATOM 9 H1 MET A 1 52.860 -89.666 7.920 1.00 0.00 H +ATOM 10 H2 MET A 1 52.730 -90.397 9.449 1.00 0.00 H +ATOM 11 H3 MET A 1 53.735 -89.044 9.233 1.00 0.00 H +ATOM 12 HA MET A 1 51.106 -89.049 10.055 1.00 0.00 H +ATOM 13 HB2 MET A 1 51.415 -86.577 9.954 1.00 0.00 H +ATOM 14 HB3 MET A 1 52.789 -87.397 10.689 1.00 0.00 H +ATOM 15 HG2 MET A 1 53.894 -87.379 8.412 1.00 0.00 H +ATOM 16 HG3 MET A 1 52.587 -86.326 7.868 1.00 0.00 H +ATOM 17 HE1 MET A 1 54.122 -84.634 7.112 1.00 0.00 H +ATOM 18 HE2 MET A 1 54.570 -83.272 8.137 1.00 0.00 H +ATOM 19 HE3 MET A 1 52.874 -83.713 7.963 1.00 0.00 H +ATOM 20 N GLN A 2 49.558 -88.108 8.255 1.00 9.27 N +ATOM 21 CA GLN A 2 48.622 -87.893 7.152 1.00 9.07 C +ATOM 22 C GLN A 2 48.443 -86.406 6.891 1.00 8.72 C +ATOM 23 O GLN A 2 48.345 -85.597 7.819 1.00 8.22 O +ATOM 24 CB GLN A 2 47.263 -88.502 7.504 1.00 14.46 C +ATOM 25 CG GLN A 2 47.362 -90.027 7.496 1.00 17.01 C +ATOM 26 CD GLN A 2 46.075 -90.633 8.047 1.00 20.10 C +ATOM 27 OE1 GLN A 2 45.378 -89.997 8.837 1.00 21.89 O +ATOM 28 NE2 GLN A 2 45.715 -91.829 7.672 1.00 19.49 N +ATOM 29 H GLN A 2 49.237 -88.056 9.179 1.00 0.00 H +ATOM 30 HA GLN A 2 48.999 -88.381 6.264 1.00 0.00 H +ATOM 31 HB2 GLN A 2 46.963 -88.166 8.486 1.00 0.00 H +ATOM 32 HB3 GLN A 2 46.529 -88.187 6.777 1.00 0.00 H +ATOM 33 HG2 GLN A 2 47.512 -90.368 6.482 1.00 0.00 H +ATOM 34 HG3 GLN A 2 48.195 -90.337 8.108 1.00 0.00 H +ATOM 35 HE21 GLN A 2 46.269 -92.333 7.040 1.00 0.00 H +ATOM 36 HE22 GLN A 2 44.889 -92.224 8.023 1.00 0.00 H +ATOM 37 N ILE A 3 48.361 -86.063 5.601 1.00 5.87 N +ATOM 38 CA ILE A 3 48.148 -84.687 5.169 1.00 5.07 C +ATOM 39 C ILE A 3 47.000 -84.658 4.162 1.00 4.01 C +ATOM 40 O ILE A 3 46.574 -85.704 3.665 1.00 4.61 O +ATOM 41 CB ILE A 3 49.429 -84.082 4.578 1.00 6.55 C +ATOM 42 CG1 ILE A 3 49.853 -84.804 3.291 1.00 4.72 C +ATOM 43 CG2 ILE A 3 50.560 -84.194 5.606 1.00 5.58 C +ATOM 44 CD1 ILE A 3 50.896 -83.949 2.570 1.00 10.83 C +ATOM 45 H ILE A 3 48.415 -86.760 4.917 1.00 0.00 H +ATOM 46 HA ILE A 3 47.855 -84.086 6.021 1.00 0.00 H +ATOM 47 HB ILE A 3 49.251 -83.037 4.367 1.00 0.00 H +ATOM 48 HG12 ILE A 3 50.281 -85.765 3.540 1.00 0.00 H +ATOM 49 HG13 ILE A 3 49.003 -84.945 2.643 1.00 0.00 H +ATOM 50 HG21 ILE A 3 50.302 -83.628 6.490 1.00 0.00 H +ATOM 51 HG22 ILE A 3 51.473 -83.804 5.182 1.00 0.00 H +ATOM 52 HG23 ILE A 3 50.703 -85.232 5.875 1.00 0.00 H +ATOM 53 HD11 ILE A 3 50.486 -82.966 2.382 1.00 0.00 H +ATOM 54 HD12 ILE A 3 51.161 -84.414 1.633 1.00 0.00 H +ATOM 55 HD13 ILE A 3 51.776 -83.856 3.190 1.00 0.00 H +ATOM 56 N PHE A 4 46.498 -83.456 3.870 1.00 4.55 N +ATOM 57 CA PHE A 4 45.386 -83.304 2.923 1.00 4.68 C +ATOM 58 C PHE A 4 45.733 -82.309 1.821 1.00 5.30 C +ATOM 59 O PHE A 4 46.300 -81.262 2.086 1.00 5.58 O +ATOM 60 CB PHE A 4 44.153 -82.820 3.686 1.00 4.83 C +ATOM 61 CG PHE A 4 43.739 -83.888 4.674 1.00 7.97 C +ATOM 62 CD1 PHE A 4 44.518 -84.129 5.813 1.00 6.69 C +ATOM 63 CD2 PHE A 4 42.584 -84.648 4.445 1.00 8.34 C +ATOM 64 CE1 PHE A 4 44.143 -85.127 6.720 1.00 9.10 C +ATOM 65 CE2 PHE A 4 42.208 -85.643 5.354 1.00 10.61 C +ATOM 66 CZ PHE A 4 42.987 -85.883 6.491 1.00 8.90 C +ATOM 67 H PHE A 4 46.888 -82.658 4.270 1.00 0.00 H +ATOM 68 HA PHE A 4 45.160 -84.260 2.472 1.00 0.00 H +ATOM 69 HB2 PHE A 4 44.390 -81.908 4.213 1.00 0.00 H +ATOM 70 HB3 PHE A 4 43.348 -82.632 2.997 1.00 0.00 H +ATOM 71 HD1 PHE A 4 45.408 -83.545 5.994 1.00 0.00 H +ATOM 72 HD2 PHE A 4 41.982 -84.463 3.569 1.00 0.00 H +ATOM 73 HE1 PHE A 4 44.746 -85.314 7.594 1.00 0.00 H +ATOM 74 HE2 PHE A 4 41.316 -86.226 5.178 1.00 0.00 H +ATOM 75 HZ PHE A 4 42.699 -86.652 7.192 1.00 0.00 H +ATOM 76 N VAL A 5 45.355 -82.637 0.581 1.00 4.44 N +ATOM 77 CA VAL A 5 45.600 -81.739 -0.558 1.00 3.87 C +ATOM 78 C VAL A 5 44.267 -81.369 -1.200 1.00 4.93 C +ATOM 79 O VAL A 5 43.500 -82.244 -1.598 1.00 6.84 O +ATOM 80 CB VAL A 5 46.498 -82.409 -1.604 1.00 2.99 C +ATOM 81 CG1 VAL A 5 46.794 -81.407 -2.728 1.00 5.28 C +ATOM 82 CG2 VAL A 5 47.823 -82.828 -0.956 1.00 9.13 C +ATOM 83 H VAL A 5 44.883 -83.480 0.428 1.00 0.00 H +ATOM 84 HA VAL A 5 46.086 -80.838 -0.212 1.00 0.00 H +ATOM 85 HB VAL A 5 45.998 -83.275 -2.011 1.00 0.00 H +ATOM 86 HG11 VAL A 5 45.878 -81.163 -3.247 1.00 0.00 H +ATOM 87 HG12 VAL A 5 47.495 -81.845 -3.424 1.00 0.00 H +ATOM 88 HG13 VAL A 5 47.220 -80.508 -2.307 1.00 0.00 H +ATOM 89 HG21 VAL A 5 48.442 -81.953 -0.796 1.00 0.00 H +ATOM 90 HG22 VAL A 5 48.338 -83.519 -1.605 1.00 0.00 H +ATOM 91 HG23 VAL A 5 47.625 -83.304 -0.007 1.00 0.00 H +ATOM 92 N LYS A 6 44.001 -80.067 -1.328 1.00 6.04 N +ATOM 93 CA LYS A 6 42.762 -79.600 -1.958 1.00 6.12 C +ATOM 94 C LYS A 6 43.034 -79.181 -3.405 1.00 6.57 C +ATOM 95 O LYS A 6 44.052 -78.557 -3.699 1.00 5.76 O +ATOM 96 CB LYS A 6 42.167 -78.400 -1.184 1.00 7.45 C +ATOM 97 CG LYS A 6 41.231 -78.885 -0.060 1.00 11.12 C +ATOM 98 CD LYS A 6 40.401 -77.713 0.475 1.00 14.54 C +ATOM 99 CE LYS A 6 41.299 -76.505 0.753 1.00 18.84 C +ATOM 100 NZ LYS A 6 40.588 -75.557 1.658 1.00 20.55 N +ATOM 101 H LYS A 6 44.657 -79.409 -1.017 1.00 0.00 H +ATOM 102 HA LYS A 6 42.045 -80.406 -1.970 1.00 0.00 H +ATOM 103 HB2 LYS A 6 42.976 -77.832 -0.748 1.00 0.00 H +ATOM 104 HB3 LYS A 6 41.617 -77.770 -1.870 1.00 0.00 H +ATOM 105 HG2 LYS A 6 40.557 -79.633 -0.449 1.00 0.00 H +ATOM 106 HG3 LYS A 6 41.809 -79.308 0.748 1.00 0.00 H +ATOM 107 HD2 LYS A 6 39.653 -77.443 -0.255 1.00 0.00 H +ATOM 108 HD3 LYS A 6 39.916 -78.013 1.392 1.00 0.00 H +ATOM 109 HE2 LYS A 6 42.213 -76.834 1.223 1.00 0.00 H +ATOM 110 HE3 LYS A 6 41.528 -76.009 -0.179 1.00 0.00 H +ATOM 111 HZ1 LYS A 6 40.028 -74.890 1.091 1.00 0.00 H +ATOM 112 HZ2 LYS A 6 41.285 -75.032 2.225 1.00 0.00 H +ATOM 113 HZ3 LYS A 6 39.956 -76.089 2.289 1.00 0.00 H +ATOM 114 N THR A 7 42.102 -79.518 -4.303 1.00 7.41 N +ATOM 115 CA THR A 7 42.241 -79.159 -5.716 1.00 7.48 C +ATOM 116 C THR A 7 41.357 -77.963 -6.060 1.00 8.75 C +ATOM 117 O THR A 7 40.439 -77.599 -5.326 1.00 8.58 O +ATOM 118 CB THR A 7 41.850 -80.333 -6.613 1.00 9.61 C +ATOM 119 OG1 THR A 7 40.448 -80.543 -6.547 1.00 11.78 O +ATOM 120 CG2 THR A 7 42.585 -81.606 -6.184 1.00 9.17 C +ATOM 121 H THR A 7 41.308 -80.003 -4.006 1.00 0.00 H +ATOM 122 HA THR A 7 43.275 -78.901 -5.910 1.00 0.00 H +ATOM 123 HB THR A 7 42.137 -80.111 -7.630 1.00 0.00 H +ATOM 124 HG1 THR A 7 40.053 -80.152 -7.330 1.00 0.00 H +ATOM 125 HG21 THR A 7 42.112 -82.015 -5.304 1.00 0.00 H +ATOM 126 HG22 THR A 7 43.615 -81.369 -5.963 1.00 0.00 H +ATOM 127 HG23 THR A 7 42.546 -82.331 -6.984 1.00 0.00 H +ATOM 128 N LEU A 8 41.665 -77.384 -7.197 1.00 9.84 N +ATOM 129 CA LEU A 8 40.934 -76.235 -7.702 1.00 14.15 C +ATOM 130 C LEU A 8 39.459 -76.578 -7.909 1.00 17.37 C +ATOM 131 O LEU A 8 38.621 -75.681 -8.004 1.00 17.01 O +ATOM 132 CB LEU A 8 41.532 -75.821 -9.060 1.00 16.63 C +ATOM 133 CG LEU A 8 42.865 -75.001 -8.945 1.00 18.88 C +ATOM 134 CD1 LEU A 8 43.469 -74.967 -7.524 1.00 19.31 C +ATOM 135 CD2 LEU A 8 43.916 -75.576 -9.910 1.00 18.59 C +ATOM 136 H LEU A 8 42.436 -77.728 -7.728 1.00 0.00 H +ATOM 137 HA LEU A 8 41.001 -75.421 -7.008 1.00 0.00 H +ATOM 138 HB2 LEU A 8 41.710 -76.721 -9.631 1.00 0.00 H +ATOM 139 HB3 LEU A 8 40.796 -75.222 -9.586 1.00 0.00 H +ATOM 140 HG LEU A 8 42.658 -73.996 -9.245 1.00 0.00 H +ATOM 141 HD11 LEU A 8 43.465 -75.953 -7.097 1.00 0.00 H +ATOM 142 HD12 LEU A 8 42.902 -74.294 -6.901 1.00 0.00 H +ATOM 143 HD13 LEU A 8 44.485 -74.609 -7.579 1.00 0.00 H +ATOM 144 HD21 LEU A 8 44.328 -76.484 -9.496 1.00 0.00 H +ATOM 145 HD22 LEU A 8 44.706 -74.854 -10.054 1.00 0.00 H +ATOM 146 HD23 LEU A 8 43.453 -75.792 -10.862 1.00 0.00 H +ATOM 147 N THR A 9 39.142 -77.870 -8.015 1.00 18.33 N +ATOM 148 CA THR A 9 37.756 -78.284 -8.253 1.00 19.24 C +ATOM 149 C THR A 9 37.018 -78.611 -6.957 1.00 19.48 C +ATOM 150 O THR A 9 35.861 -79.030 -6.979 1.00 23.14 O +ATOM 151 CB THR A 9 37.707 -79.450 -9.241 1.00 18.97 C +ATOM 152 OG1 THR A 9 38.286 -80.599 -8.636 1.00 20.24 O +ATOM 153 CG2 THR A 9 38.496 -79.082 -10.500 1.00 19.70 C +ATOM 154 H THR A 9 39.843 -78.549 -7.951 1.00 0.00 H +ATOM 155 HA THR A 9 37.219 -77.447 -8.679 1.00 0.00 H +ATOM 156 HB THR A 9 36.682 -79.661 -9.502 1.00 0.00 H +ATOM 157 HG1 THR A 9 39.240 -80.524 -8.713 1.00 0.00 H +ATOM 158 HG21 THR A 9 37.981 -78.294 -11.030 1.00 0.00 H +ATOM 159 HG22 THR A 9 38.583 -79.949 -11.138 1.00 0.00 H +ATOM 160 HG23 THR A 9 39.484 -78.740 -10.221 1.00 0.00 H +ATOM 161 N GLY A 10 37.681 -78.367 -5.828 1.00 19.43 N +ATOM 162 CA GLY A 10 37.065 -78.582 -4.520 1.00 18.74 C +ATOM 163 C GLY A 10 37.218 -80.005 -3.992 1.00 17.62 C +ATOM 164 O GLY A 10 36.547 -80.402 -3.040 1.00 19.74 O +ATOM 165 H GLY A 10 38.587 -77.998 -5.873 1.00 0.00 H +ATOM 166 HA2 GLY A 10 37.524 -77.908 -3.808 1.00 0.00 H +ATOM 167 HA3 GLY A 10 36.012 -78.349 -4.588 1.00 0.00 H +ATOM 168 N LYS A 11 38.112 -80.767 -4.618 1.00 13.56 N +ATOM 169 CA LYS A 11 38.337 -82.148 -4.185 1.00 11.91 C +ATOM 170 C LYS A 11 39.431 -82.195 -3.127 1.00 10.18 C +ATOM 171 O LYS A 11 40.416 -81.473 -3.238 1.00 9.10 O +ATOM 172 CB LYS A 11 38.781 -83.026 -5.357 1.00 13.43 C +ATOM 173 CG LYS A 11 38.775 -84.497 -4.934 1.00 16.69 C +ATOM 174 CD LYS A 11 39.220 -85.370 -6.109 1.00 17.92 C +ATOM 175 CE LYS A 11 39.213 -86.840 -5.684 1.00 20.81 C +ATOM 176 NZ LYS A 11 39.628 -87.693 -6.833 1.00 21.93 N +ATOM 177 H LYS A 11 38.641 -80.403 -5.360 1.00 0.00 H +ATOM 178 HA LYS A 11 37.412 -82.545 -3.789 1.00 0.00 H +ATOM 179 HB2 LYS A 11 38.112 -82.880 -6.193 1.00 0.00 H +ATOM 180 HB3 LYS A 11 39.779 -82.744 -5.657 1.00 0.00 H +ATOM 181 HG2 LYS A 11 39.454 -84.635 -4.105 1.00 0.00 H +ATOM 182 HG3 LYS A 11 37.778 -84.781 -4.634 1.00 0.00 H +ATOM 183 HD2 LYS A 11 38.540 -85.230 -6.938 1.00 0.00 H +ATOM 184 HD3 LYS A 11 40.218 -85.088 -6.410 1.00 0.00 H +ATOM 185 HE2 LYS A 11 39.903 -86.981 -4.864 1.00 0.00 H +ATOM 186 HE3 LYS A 11 38.219 -87.119 -5.369 1.00 0.00 H +ATOM 187 HZ1 LYS A 11 40.192 -88.494 -6.485 1.00 0.00 H +ATOM 188 HZ2 LYS A 11 40.198 -87.128 -7.496 1.00 0.00 H +ATOM 189 HZ3 LYS A 11 38.783 -88.052 -7.321 1.00 0.00 H +ATOM 190 N THR A 12 39.284 -83.064 -2.120 1.00 9.63 N +ATOM 191 CA THR A 12 40.319 -83.190 -1.083 1.00 9.85 C +ATOM 192 C THR A 12 40.904 -84.597 -1.137 1.00 11.66 C +ATOM 193 O THR A 12 40.169 -85.583 -1.083 1.00 12.33 O +ATOM 194 CB THR A 12 39.738 -82.920 0.309 1.00 10.85 C +ATOM 195 OG1 THR A 12 39.209 -81.601 0.348 1.00 10.91 O +ATOM 196 CG2 THR A 12 40.862 -83.040 1.342 1.00 9.63 C +ATOM 197 H THR A 12 38.492 -83.638 -2.086 1.00 0.00 H +ATOM 198 HA THR A 12 41.111 -82.478 -1.281 1.00 0.00 H +ATOM 199 HB THR A 12 38.962 -83.635 0.530 1.00 0.00 H +ATOM 200 HG1 THR A 12 38.713 -81.456 -0.462 1.00 0.00 H +ATOM 201 HG21 THR A 12 41.694 -82.417 1.046 1.00 0.00 H +ATOM 202 HG22 THR A 12 41.187 -84.068 1.402 1.00 0.00 H +ATOM 203 HG23 THR A 12 40.500 -82.720 2.309 1.00 0.00 H +ATOM 204 N ILE A 13 42.232 -84.688 -1.220 1.00 10.42 N +ATOM 205 CA ILE A 13 42.908 -85.988 -1.254 1.00 11.84 C +ATOM 206 C ILE A 13 43.693 -86.192 0.036 1.00 10.55 C +ATOM 207 O ILE A 13 44.356 -85.276 0.519 1.00 11.92 O +ATOM 208 CB ILE A 13 43.894 -86.080 -2.429 1.00 14.86 C +ATOM 209 CG1 ILE A 13 43.241 -85.493 -3.681 1.00 14.87 C +ATOM 210 CG2 ILE A 13 44.260 -87.545 -2.683 1.00 17.08 C +ATOM 211 CD1 ILE A 13 44.135 -85.724 -4.901 1.00 16.46 C +ATOM 212 H ILE A 13 42.767 -83.867 -1.254 1.00 0.00 H +ATOM 213 HA ILE A 13 42.175 -86.779 -1.336 1.00 0.00 H +ATOM 214 HB ILE A 13 44.792 -85.522 -2.197 1.00 0.00 H +ATOM 215 HG12 ILE A 13 42.284 -85.964 -3.843 1.00 0.00 H +ATOM 216 HG13 ILE A 13 43.101 -84.431 -3.544 1.00 0.00 H +ATOM 217 HG21 ILE A 13 44.483 -88.027 -1.743 1.00 0.00 H +ATOM 218 HG22 ILE A 13 45.124 -87.594 -3.328 1.00 0.00 H +ATOM 219 HG23 ILE A 13 43.428 -88.046 -3.156 1.00 0.00 H +ATOM 220 HD11 ILE A 13 43.812 -85.086 -5.709 1.00 0.00 H +ATOM 221 HD12 ILE A 13 44.066 -86.758 -5.207 1.00 0.00 H +ATOM 222 HD13 ILE A 13 45.159 -85.492 -4.646 1.00 0.00 H +ATOM 223 N THR A 14 43.631 -87.411 0.578 1.00 9.39 N +ATOM 224 CA THR A 14 44.363 -87.734 1.802 1.00 9.63 C +ATOM 225 C THR A 14 45.607 -88.525 1.430 1.00 11.20 C +ATOM 226 O THR A 14 45.528 -89.482 0.659 1.00 11.63 O +ATOM 227 CB THR A 14 43.489 -88.561 2.749 1.00 10.38 C +ATOM 228 OG1 THR A 14 42.328 -87.817 3.087 1.00 16.30 O +ATOM 229 CG2 THR A 14 44.275 -88.887 4.020 1.00 11.66 C +ATOM 230 H THR A 14 43.103 -88.110 0.155 1.00 0.00 H +ATOM 231 HA THR A 14 44.659 -86.819 2.301 1.00 0.00 H +ATOM 232 HB THR A 14 43.201 -89.480 2.263 1.00 0.00 H +ATOM 233 HG1 THR A 14 41.814 -88.337 3.709 1.00 0.00 H +ATOM 234 HG21 THR A 14 45.076 -89.572 3.782 1.00 0.00 H +ATOM 235 HG22 THR A 14 43.615 -89.343 4.743 1.00 0.00 H +ATOM 236 HG23 THR A 14 44.688 -87.978 4.431 1.00 0.00 H +ATOM 237 N LEU A 15 46.759 -88.116 1.959 1.00 8.29 N +ATOM 238 CA LEU A 15 48.020 -88.794 1.649 1.00 9.03 C +ATOM 239 C LEU A 15 48.745 -89.191 2.926 1.00 8.59 C +ATOM 240 O LEU A 15 48.683 -88.481 3.930 1.00 7.79 O +ATOM 241 CB LEU A 15 48.919 -87.849 0.847 1.00 11.08 C +ATOM 242 CG LEU A 15 48.218 -87.427 -0.451 1.00 15.79 C +ATOM 243 CD1 LEU A 15 49.064 -86.359 -1.150 1.00 15.88 C +ATOM 244 CD2 LEU A 15 48.043 -88.640 -1.384 1.00 15.27 C +ATOM 245 H LEU A 15 46.765 -87.344 2.561 1.00 0.00 H +ATOM 246 HA LEU A 15 47.828 -89.677 1.056 1.00 0.00 H +ATOM 247 HB2 LEU A 15 49.131 -86.971 1.441 1.00 0.00 H +ATOM 248 HB3 LEU A 15 49.844 -88.351 0.608 1.00 0.00 H +ATOM 249 HG LEU A 15 47.248 -87.011 -0.213 1.00 0.00 H +ATOM 250 HD11 LEU A 15 48.504 -85.935 -1.970 1.00 0.00 H +ATOM 251 HD12 LEU A 15 49.971 -86.808 -1.528 1.00 0.00 H +ATOM 252 HD13 LEU A 15 49.315 -85.580 -0.445 1.00 0.00 H +ATOM 253 HD21 LEU A 15 48.904 -89.288 -1.308 1.00 0.00 H +ATOM 254 HD22 LEU A 15 47.939 -88.301 -2.405 1.00 0.00 H +ATOM 255 HD23 LEU A 15 47.155 -89.186 -1.101 1.00 0.00 H +ATOM 256 N GLU A 16 49.499 -90.289 2.861 1.00 11.04 N +ATOM 257 CA GLU A 16 50.310 -90.723 3.997 1.00 11.50 C +ATOM 258 C GLU A 16 51.734 -90.287 3.687 1.00 10.13 C +ATOM 259 O GLU A 16 52.292 -90.657 2.654 1.00 9.83 O +ATOM 260 CB GLU A 16 50.222 -92.242 4.188 1.00 17.22 C +ATOM 261 CG GLU A 16 51.088 -92.680 5.377 1.00 23.33 C +ATOM 262 CD GLU A 16 50.484 -92.173 6.680 1.00 26.99 C +ATOM 263 OE1 GLU A 16 49.306 -91.862 6.682 1.00 28.86 O +ATOM 264 OE2 GLU A 16 51.210 -92.105 7.658 1.00 28.90 O +ATOM 265 H GLU A 16 49.552 -90.782 2.014 1.00 0.00 H +ATOM 266 HA GLU A 16 49.969 -90.208 4.887 1.00 0.00 H +ATOM 267 HB2 GLU A 16 49.195 -92.519 4.374 1.00 0.00 H +ATOM 268 HB3 GLU A 16 50.570 -92.736 3.293 1.00 0.00 H +ATOM 269 HG2 GLU A 16 51.133 -93.759 5.402 1.00 0.00 H +ATOM 270 HG3 GLU A 16 52.086 -92.286 5.267 1.00 0.00 H +ATOM 271 N VAL A 17 52.311 -89.475 4.567 1.00 8.99 N +ATOM 272 CA VAL A 17 53.664 -88.966 4.354 1.00 8.85 C +ATOM 273 C VAL A 17 54.458 -88.947 5.649 1.00 8.04 C +ATOM 274 O VAL A 17 53.908 -89.064 6.744 1.00 8.99 O +ATOM 275 CB VAL A 17 53.596 -87.538 3.810 1.00 9.78 C +ATOM 276 CG1 VAL A 17 52.880 -87.516 2.459 1.00 12.05 C +ATOM 277 CG2 VAL A 17 52.834 -86.664 4.809 1.00 10.54 C +ATOM 278 H VAL A 17 51.821 -89.211 5.373 1.00 0.00 H +ATOM 279 HA VAL A 17 54.179 -89.586 3.634 1.00 0.00 H +ATOM 280 HB VAL A 17 54.598 -87.154 3.689 1.00 0.00 H +ATOM 281 HG11 VAL A 17 52.945 -86.526 2.033 1.00 0.00 H +ATOM 282 HG12 VAL A 17 51.842 -87.780 2.598 1.00 0.00 H +ATOM 283 HG13 VAL A 17 53.346 -88.227 1.792 1.00 0.00 H +ATOM 284 HG21 VAL A 17 51.901 -87.141 5.067 1.00 0.00 H +ATOM 285 HG22 VAL A 17 52.635 -85.700 4.364 1.00 0.00 H +ATOM 286 HG23 VAL A 17 53.431 -86.533 5.699 1.00 0.00 H +ATOM 287 N GLU A 18 55.760 -88.737 5.496 1.00 7.29 N +ATOM 288 CA GLU A 18 56.670 -88.625 6.633 1.00 7.08 C +ATOM 289 C GLU A 18 57.272 -87.217 6.594 1.00 6.45 C +ATOM 290 O GLU A 18 57.431 -86.666 5.505 1.00 5.28 O +ATOM 291 CB GLU A 18 57.769 -89.688 6.536 1.00 10.28 C +ATOM 292 CG GLU A 18 57.136 -91.077 6.654 1.00 12.65 C +ATOM 293 CD GLU A 18 56.362 -91.386 5.377 1.00 14.15 C +ATOM 294 OE1 GLU A 18 56.935 -91.238 4.311 1.00 14.33 O +ATOM 295 OE2 GLU A 18 55.208 -91.766 5.485 1.00 18.17 O +ATOM 296 H GLU A 18 56.115 -88.614 4.587 1.00 0.00 H +ATOM 297 HA GLU A 18 56.111 -88.763 7.542 1.00 0.00 H +ATOM 298 HB2 GLU A 18 58.283 -89.608 5.588 1.00 0.00 H +ATOM 299 HB3 GLU A 18 58.480 -89.539 7.333 1.00 0.00 H +ATOM 300 HG2 GLU A 18 57.909 -91.821 6.777 1.00 0.00 H +ATOM 301 HG3 GLU A 18 56.447 -91.083 7.486 1.00 0.00 H +ATOM 302 N PRO A 19 57.593 -86.590 7.707 1.00 7.24 N +ATOM 303 CA PRO A 19 58.147 -85.215 7.660 1.00 7.07 C +ATOM 304 C PRO A 19 59.396 -85.110 6.785 1.00 6.65 C +ATOM 305 O PRO A 19 59.726 -84.032 6.290 1.00 6.37 O +ATOM 306 CB PRO A 19 58.452 -84.841 9.125 1.00 7.61 C +ATOM 307 CG PRO A 19 57.633 -85.805 9.936 1.00 8.16 C +ATOM 308 CD PRO A 19 57.485 -87.081 9.092 1.00 7.49 C +ATOM 309 HA PRO A 19 57.388 -84.540 7.287 1.00 0.00 H +ATOM 310 HB2 PRO A 19 59.507 -84.968 9.340 1.00 0.00 H +ATOM 311 HB3 PRO A 19 58.145 -83.825 9.335 1.00 0.00 H +ATOM 312 HG2 PRO A 19 58.115 -86.033 10.878 1.00 0.00 H +ATOM 313 HG3 PRO A 19 56.651 -85.389 10.119 1.00 0.00 H +ATOM 314 HD2 PRO A 19 58.286 -87.783 9.283 1.00 0.00 H +ATOM 315 HD3 PRO A 19 56.521 -87.527 9.254 1.00 0.00 H +ATOM 316 N SER A 20 60.093 -86.231 6.612 1.00 6.80 N +ATOM 317 CA SER A 20 61.314 -86.251 5.810 1.00 6.28 C +ATOM 318 C SER A 20 61.018 -86.434 4.324 1.00 8.45 C +ATOM 319 O SER A 20 61.939 -86.434 3.508 1.00 7.26 O +ATOM 320 CB SER A 20 62.238 -87.371 6.284 1.00 8.57 C +ATOM 321 OG SER A 20 61.502 -88.584 6.377 1.00 11.13 O +ATOM 322 H SER A 20 59.789 -87.058 7.043 1.00 0.00 H +ATOM 323 HA SER A 20 61.830 -85.310 5.941 1.00 0.00 H +ATOM 324 HB2 SER A 20 63.042 -87.498 5.578 1.00 0.00 H +ATOM 325 HB3 SER A 20 62.650 -87.109 7.248 1.00 0.00 H +ATOM 326 HG SER A 20 60.606 -88.411 6.076 1.00 0.00 H +ATOM 327 N ASP A 21 59.744 -86.564 3.957 1.00 7.50 N +ATOM 328 CA ASP A 21 59.400 -86.712 2.547 1.00 7.70 C +ATOM 329 C ASP A 21 59.637 -85.379 1.858 1.00 7.08 C +ATOM 330 O ASP A 21 59.386 -84.303 2.415 1.00 8.11 O +ATOM 331 CB ASP A 21 57.932 -87.126 2.396 1.00 11.00 C +ATOM 332 CG ASP A 21 57.761 -88.611 2.710 1.00 15.32 C +ATOM 333 OD1 ASP A 21 58.747 -89.328 2.661 1.00 18.03 O +ATOM 334 OD2 ASP A 21 56.644 -89.009 2.994 1.00 14.36 O +ATOM 335 H ASP A 21 59.024 -86.520 4.620 1.00 0.00 H +ATOM 336 HA ASP A 21 60.033 -87.468 2.106 1.00 0.00 H +ATOM 337 HB2 ASP A 21 57.328 -86.550 3.083 1.00 0.00 H +ATOM 338 HB3 ASP A 21 57.607 -86.932 1.385 1.00 0.00 H +ATOM 339 N THR A 22 60.098 -85.482 0.610 1.00 5.37 N +ATOM 340 CA THR A 22 60.347 -84.311 -0.211 1.00 6.01 C +ATOM 341 C THR A 22 59.072 -83.893 -0.931 1.00 8.01 C +ATOM 342 O THR A 22 58.173 -84.701 -1.142 1.00 8.11 O +ATOM 343 CB THR A 22 61.420 -84.593 -1.257 1.00 8.92 C +ATOM 344 OG1 THR A 22 60.975 -85.623 -2.128 1.00 10.22 O +ATOM 345 CG2 THR A 22 62.736 -85.012 -0.598 1.00 9.65 C +ATOM 346 H THR A 22 60.255 -86.372 0.230 1.00 0.00 H +ATOM 347 HA THR A 22 60.678 -83.506 0.409 1.00 0.00 H +ATOM 348 HB THR A 22 61.588 -83.691 -1.825 1.00 0.00 H +ATOM 349 HG1 THR A 22 61.718 -85.890 -2.674 1.00 0.00 H +ATOM 350 HG21 THR A 22 63.109 -84.200 0.008 1.00 0.00 H +ATOM 351 HG22 THR A 22 63.460 -85.253 -1.362 1.00 0.00 H +ATOM 352 HG23 THR A 22 62.567 -85.878 0.025 1.00 0.00 H +ATOM 353 N ILE A 23 59.021 -82.629 -1.322 1.00 8.32 N +ATOM 354 CA ILE A 23 57.868 -82.097 -2.049 1.00 9.92 C +ATOM 355 C ILE A 23 57.698 -82.844 -3.373 1.00 10.01 C +ATOM 356 O ILE A 23 56.581 -83.189 -3.757 1.00 8.71 O +ATOM 357 CB ILE A 23 58.087 -80.599 -2.276 1.00 10.78 C +ATOM 358 CG1 ILE A 23 58.092 -79.853 -0.930 1.00 11.38 C +ATOM 359 CG2 ILE A 23 57.010 -80.034 -3.204 1.00 10.90 C +ATOM 360 CD1 ILE A 23 56.777 -80.058 -0.170 1.00 12.30 C +ATOM 361 H ILE A 23 59.781 -82.035 -1.119 1.00 0.00 H +ATOM 362 HA ILE A 23 56.972 -82.246 -1.473 1.00 0.00 H +ATOM 363 HB ILE A 23 59.044 -80.465 -2.742 1.00 0.00 H +ATOM 364 HG12 ILE A 23 58.911 -80.228 -0.338 1.00 0.00 H +ATOM 365 HG13 ILE A 23 58.241 -78.798 -1.098 1.00 0.00 H +ATOM 366 HG21 ILE A 23 56.035 -80.317 -2.836 1.00 0.00 H +ATOM 367 HG22 ILE A 23 57.148 -80.430 -4.199 1.00 0.00 H +ATOM 368 HG23 ILE A 23 57.086 -78.957 -3.231 1.00 0.00 H +ATOM 369 HD11 ILE A 23 56.842 -80.964 0.405 1.00 0.00 H +ATOM 370 HD12 ILE A 23 55.953 -80.129 -0.863 1.00 0.00 H +ATOM 371 HD13 ILE A 23 56.615 -79.223 0.496 1.00 0.00 H +ATOM 372 N GLU A 24 58.810 -83.127 -4.047 1.00 9.54 N +ATOM 373 CA GLU A 24 58.765 -83.877 -5.303 1.00 11.81 C +ATOM 374 C GLU A 24 58.167 -85.257 -5.043 1.00 11.14 C +ATOM 375 O GLU A 24 57.439 -85.790 -5.874 1.00 10.62 O +ATOM 376 CB GLU A 24 60.179 -84.037 -5.865 1.00 19.24 C +ATOM 377 CG GLU A 24 60.124 -84.794 -7.194 1.00 27.76 C +ATOM 378 CD GLU A 24 61.514 -84.855 -7.818 1.00 32.92 C +ATOM 379 OE1 GLU A 24 62.458 -84.459 -7.153 1.00 34.80 O +ATOM 380 OE2 GLU A 24 61.615 -85.294 -8.951 1.00 36.51 O +ATOM 381 H GLU A 24 59.677 -82.854 -3.680 1.00 0.00 H +ATOM 382 HA GLU A 24 58.144 -83.343 -6.022 1.00 0.00 H +ATOM 383 HB2 GLU A 24 60.613 -83.064 -6.022 1.00 0.00 H +ATOM 384 HB3 GLU A 24 60.784 -84.590 -5.163 1.00 0.00 H +ATOM 385 HG2 GLU A 24 59.766 -85.799 -7.021 1.00 0.00 H +ATOM 386 HG3 GLU A 24 59.452 -84.285 -7.868 1.00 0.00 H +ATOM 387 N ASN A 25 58.489 -85.831 -3.884 1.00 9.43 N +ATOM 388 CA ASN A 25 57.976 -87.155 -3.533 1.00 10.96 C +ATOM 389 C ASN A 25 56.471 -87.083 -3.314 1.00 9.68 C +ATOM 390 O ASN A 25 55.731 -87.937 -3.796 1.00 9.33 O +ATOM 391 CB ASN A 25 58.665 -87.677 -2.271 1.00 16.78 C +ATOM 392 CG ASN A 25 58.275 -89.132 -2.031 1.00 22.31 C +ATOM 393 OD1 ASN A 25 57.192 -89.559 -2.430 1.00 25.66 O +ATOM 394 ND2 ASN A 25 59.103 -89.924 -1.406 1.00 24.70 N +ATOM 395 H ASN A 25 59.085 -85.365 -3.254 1.00 0.00 H +ATOM 396 HA ASN A 25 58.173 -87.833 -4.349 1.00 0.00 H +ATOM 397 HB2 ASN A 25 59.736 -87.608 -2.393 1.00 0.00 H +ATOM 398 HB3 ASN A 25 58.361 -87.082 -1.423 1.00 0.00 H +ATOM 399 HD21 ASN A 25 59.967 -89.582 -1.096 1.00 0.00 H +ATOM 400 HD22 ASN A 25 58.860 -90.860 -1.249 1.00 0.00 H +ATOM 401 N VAL A 26 56.015 -86.056 -2.600 1.00 6.52 N +ATOM 402 CA VAL A 26 54.586 -85.903 -2.362 1.00 5.53 C +ATOM 403 C VAL A 26 53.888 -85.772 -3.711 1.00 4.42 C +ATOM 404 O VAL A 26 52.836 -86.375 -3.930 1.00 3.40 O +ATOM 405 CB VAL A 26 54.291 -84.687 -1.479 1.00 3.86 C +ATOM 406 CG1 VAL A 26 52.782 -84.430 -1.438 1.00 7.25 C +ATOM 407 CG2 VAL A 26 54.812 -84.935 -0.062 1.00 8.12 C +ATOM 408 H VAL A 26 56.645 -85.393 -2.245 1.00 0.00 H +ATOM 409 HA VAL A 26 54.193 -86.802 -1.911 1.00 0.00 H +ATOM 410 HB VAL A 26 54.785 -83.821 -1.896 1.00 0.00 H +ATOM 411 HG11 VAL A 26 52.557 -83.736 -0.642 1.00 0.00 H +ATOM 412 HG12 VAL A 26 52.263 -85.361 -1.261 1.00 0.00 H +ATOM 413 HG13 VAL A 26 52.462 -84.013 -2.381 1.00 0.00 H +ATOM 414 HG21 VAL A 26 54.393 -84.200 0.608 1.00 0.00 H +ATOM 415 HG22 VAL A 26 55.889 -84.855 -0.055 1.00 0.00 H +ATOM 416 HG23 VAL A 26 54.522 -85.924 0.261 1.00 0.00 H +ATOM 417 N LYS A 27 54.492 -85.014 -4.637 1.00 2.64 N +ATOM 418 CA LYS A 27 53.931 -84.860 -5.973 1.00 4.14 C +ATOM 419 C LYS A 27 53.835 -86.226 -6.657 1.00 5.58 C +ATOM 420 O LYS A 27 52.868 -86.509 -7.356 1.00 4.11 O +ATOM 421 CB LYS A 27 54.825 -83.957 -6.836 1.00 3.97 C +ATOM 422 CG LYS A 27 54.681 -82.463 -6.450 1.00 7.45 C +ATOM 423 CD LYS A 27 54.841 -81.557 -7.711 1.00 9.02 C +ATOM 424 CE LYS A 27 56.296 -81.085 -7.859 1.00 12.90 C +ATOM 425 NZ LYS A 27 57.190 -82.261 -8.057 1.00 15.47 N +ATOM 426 H LYS A 27 55.339 -84.574 -4.429 1.00 0.00 H +ATOM 427 HA LYS A 27 52.946 -84.429 -5.898 1.00 0.00 H +ATOM 428 HB2 LYS A 27 55.855 -84.261 -6.709 1.00 0.00 H +ATOM 429 HB3 LYS A 27 54.549 -84.105 -7.868 1.00 0.00 H +ATOM 430 HG2 LYS A 27 53.709 -82.266 -6.024 1.00 0.00 H +ATOM 431 HG3 LYS A 27 55.456 -82.153 -5.759 1.00 0.00 H +ATOM 432 HD2 LYS A 27 54.556 -82.089 -8.599 1.00 0.00 H +ATOM 433 HD3 LYS A 27 54.209 -80.690 -7.605 1.00 0.00 H +ATOM 434 HE2 LYS A 27 56.375 -80.428 -8.711 1.00 0.00 H +ATOM 435 HE3 LYS A 27 56.592 -80.553 -6.968 1.00 0.00 H +ATOM 436 HZ1 LYS A 27 56.920 -83.017 -7.399 1.00 0.00 H +ATOM 437 HZ2 LYS A 27 58.175 -81.980 -7.878 1.00 0.00 H +ATOM 438 HZ3 LYS A 27 57.099 -82.606 -9.034 1.00 0.00 H +ATOM 439 N ALA A 28 54.860 -87.056 -6.463 1.00 6.61 N +ATOM 440 CA ALA A 28 54.885 -88.377 -7.082 1.00 7.74 C +ATOM 441 C ALA A 28 53.731 -89.223 -6.564 1.00 9.17 C +ATOM 442 O ALA A 28 53.111 -89.970 -7.319 1.00 11.45 O +ATOM 443 CB ALA A 28 56.223 -89.074 -6.821 1.00 7.68 C +ATOM 444 H ALA A 28 55.616 -86.771 -5.910 1.00 0.00 H +ATOM 445 HA ALA A 28 54.765 -88.256 -8.149 1.00 0.00 H +ATOM 446 HB1 ALA A 28 56.185 -90.082 -7.206 1.00 0.00 H +ATOM 447 HB2 ALA A 28 56.413 -89.100 -5.759 1.00 0.00 H +ATOM 448 HB3 ALA A 28 57.015 -88.529 -7.315 1.00 0.00 H +ATOM 449 N LYS A 29 53.430 -89.086 -5.281 1.00 8.96 N +ATOM 450 CA LYS A 29 52.326 -89.828 -4.694 1.00 7.90 C +ATOM 451 C LYS A 29 51.009 -89.356 -5.306 1.00 6.92 C +ATOM 452 O LYS A 29 50.134 -90.162 -5.603 1.00 6.87 O +ATOM 453 CB LYS A 29 52.289 -89.634 -3.177 1.00 10.28 C +ATOM 454 CG LYS A 29 53.480 -90.352 -2.541 1.00 14.94 C +ATOM 455 CD LYS A 29 53.445 -90.158 -1.019 1.00 19.69 C +ATOM 456 CE LYS A 29 54.639 -90.875 -0.352 1.00 22.63 C +ATOM 457 NZ LYS A 29 54.145 -91.664 0.812 1.00 24.98 N +ATOM 458 H LYS A 29 53.945 -88.461 -4.727 1.00 0.00 H +ATOM 459 HA LYS A 29 52.452 -90.879 -4.911 1.00 0.00 H +ATOM 460 HB2 LYS A 29 52.337 -88.579 -2.947 1.00 0.00 H +ATOM 461 HB3 LYS A 29 51.371 -90.045 -2.785 1.00 0.00 H +ATOM 462 HG2 LYS A 29 53.434 -91.406 -2.773 1.00 0.00 H +ATOM 463 HG3 LYS A 29 54.398 -89.937 -2.930 1.00 0.00 H +ATOM 464 HD2 LYS A 29 53.480 -89.100 -0.793 1.00 0.00 H +ATOM 465 HD3 LYS A 29 52.525 -90.571 -0.633 1.00 0.00 H +ATOM 466 HE2 LYS A 29 55.119 -91.543 -1.055 1.00 0.00 H +ATOM 467 HE3 LYS A 29 55.359 -90.144 -0.007 1.00 0.00 H +ATOM 468 HZ1 LYS A 29 53.411 -91.123 1.311 1.00 0.00 H +ATOM 469 HZ2 LYS A 29 54.936 -91.859 1.459 1.00 0.00 H +ATOM 470 HZ3 LYS A 29 53.742 -92.561 0.475 1.00 0.00 H +ATOM 471 N ILE A 30 50.901 -88.041 -5.547 1.00 4.57 N +ATOM 472 CA ILE A 30 49.711 -87.467 -6.179 1.00 5.58 C +ATOM 473 C ILE A 30 49.591 -87.987 -7.614 1.00 7.26 C +ATOM 474 O ILE A 30 48.495 -88.296 -8.068 1.00 9.46 O +ATOM 475 CB ILE A 30 49.781 -85.936 -6.141 1.00 5.36 C +ATOM 476 CG1 ILE A 30 49.597 -85.495 -4.678 1.00 2.94 C +ATOM 477 CG2 ILE A 30 48.670 -85.335 -7.022 1.00 2.78 C +ATOM 478 CD1 ILE A 30 49.594 -83.969 -4.566 1.00 2.00 C +ATOM 479 H ILE A 30 51.649 -87.452 -5.316 1.00 0.00 H +ATOM 480 HA ILE A 30 48.821 -87.783 -5.648 1.00 0.00 H +ATOM 481 HB ILE A 30 50.749 -85.614 -6.495 1.00 0.00 H +ATOM 482 HG12 ILE A 30 48.657 -85.876 -4.309 1.00 0.00 H +ATOM 483 HG13 ILE A 30 50.409 -85.895 -4.089 1.00 0.00 H +ATOM 484 HG21 ILE A 30 47.716 -85.748 -6.729 1.00 0.00 H +ATOM 485 HG22 ILE A 30 48.861 -85.571 -8.058 1.00 0.00 H +ATOM 486 HG23 ILE A 30 48.647 -84.263 -6.906 1.00 0.00 H +ATOM 487 HD11 ILE A 30 49.846 -83.684 -3.555 1.00 0.00 H +ATOM 488 HD12 ILE A 30 48.609 -83.596 -4.809 1.00 0.00 H +ATOM 489 HD13 ILE A 30 50.318 -83.553 -5.250 1.00 0.00 H +ATOM 490 N GLN A 31 50.714 -88.089 -8.322 1.00 7.06 N +ATOM 491 CA GLN A 31 50.697 -88.584 -9.700 1.00 8.67 C +ATOM 492 C GLN A 31 50.135 -89.999 -9.716 1.00 10.90 C +ATOM 493 O GLN A 31 49.334 -90.361 -10.577 1.00 9.63 O +ATOM 494 CB GLN A 31 52.131 -88.606 -10.247 1.00 9.12 C +ATOM 495 CG GLN A 31 52.148 -89.185 -11.668 1.00 10.76 C +ATOM 496 CD GLN A 31 53.562 -89.126 -12.239 1.00 13.78 C +ATOM 497 OE1 GLN A 31 54.538 -89.202 -11.492 1.00 14.48 O +ATOM 498 NE2 GLN A 31 53.731 -89.005 -13.528 1.00 14.76 N +ATOM 499 H GLN A 31 51.570 -87.831 -7.921 1.00 0.00 H +ATOM 500 HA GLN A 31 50.082 -87.938 -10.306 1.00 0.00 H +ATOM 501 HB2 GLN A 31 52.520 -87.598 -10.270 1.00 0.00 H +ATOM 502 HB3 GLN A 31 52.747 -89.214 -9.603 1.00 0.00 H +ATOM 503 HG2 GLN A 31 51.820 -90.213 -11.643 1.00 0.00 H +ATOM 504 HG3 GLN A 31 51.486 -88.612 -12.299 1.00 0.00 H +ATOM 505 HE21 GLN A 31 52.953 -88.954 -14.122 1.00 0.00 H +ATOM 506 HE22 GLN A 31 54.636 -88.967 -13.902 1.00 0.00 H +ATOM 507 N ASP A 32 50.593 -90.787 -8.770 1.00 10.93 N +ATOM 508 CA ASP A 32 50.164 -92.173 -8.687 1.00 14.01 C +ATOM 509 C ASP A 32 48.649 -92.254 -8.497 1.00 14.04 C +ATOM 510 O ASP A 32 47.987 -93.127 -9.058 1.00 13.39 O +ATOM 511 CB ASP A 32 50.845 -92.848 -7.497 1.00 18.01 C +ATOM 512 CG ASP A 32 52.334 -93.025 -7.777 1.00 24.33 C +ATOM 513 OD1 ASP A 32 52.707 -92.988 -8.938 1.00 26.29 O +ATOM 514 OD2 ASP A 32 53.080 -93.192 -6.826 1.00 25.17 O +ATOM 515 H ASP A 32 51.257 -90.435 -8.134 1.00 0.00 H +ATOM 516 HA ASP A 32 50.440 -92.690 -9.593 1.00 0.00 H +ATOM 517 HB2 ASP A 32 50.704 -92.228 -6.625 1.00 0.00 H +ATOM 518 HB3 ASP A 32 50.395 -93.818 -7.341 1.00 0.00 H +ATOM 519 N LYS A 33 48.119 -91.367 -7.656 1.00 14.22 N +ATOM 520 CA LYS A 33 46.690 -91.368 -7.337 1.00 14.00 C +ATOM 521 C LYS A 33 45.805 -90.655 -8.374 1.00 12.37 C +ATOM 522 O LYS A 33 44.671 -91.080 -8.600 1.00 12.17 O +ATOM 523 CB LYS A 33 46.457 -90.674 -5.992 1.00 18.62 C +ATOM 524 CG LYS A 33 47.299 -91.328 -4.867 1.00 24.00 C +ATOM 525 CD LYS A 33 46.440 -91.501 -3.603 1.00 27.61 C +ATOM 526 CE LYS A 33 47.299 -91.972 -2.412 1.00 27.64 C +ATOM 527 NZ LYS A 33 47.221 -93.456 -2.304 1.00 30.06 N +ATOM 528 H LYS A 33 48.707 -90.726 -7.205 1.00 0.00 H +ATOM 529 HA LYS A 33 46.352 -92.389 -7.268 1.00 0.00 H +ATOM 530 HB2 LYS A 33 46.730 -89.636 -6.120 1.00 0.00 H +ATOM 531 HB3 LYS A 33 45.407 -90.731 -5.745 1.00 0.00 H +ATOM 532 HG2 LYS A 33 47.660 -92.296 -5.186 1.00 0.00 H +ATOM 533 HG3 LYS A 33 48.136 -90.693 -4.634 1.00 0.00 H +ATOM 534 HD2 LYS A 33 45.974 -90.556 -3.362 1.00 0.00 H +ATOM 535 HD3 LYS A 33 45.672 -92.235 -3.800 1.00 0.00 H +ATOM 536 HE2 LYS A 33 48.330 -91.677 -2.550 1.00 0.00 H +ATOM 537 HE3 LYS A 33 46.921 -91.528 -1.502 1.00 0.00 H +ATOM 538 HZ1 LYS A 33 46.747 -93.716 -1.417 1.00 0.00 H +ATOM 539 HZ2 LYS A 33 48.183 -93.855 -2.315 1.00 0.00 H +ATOM 540 HZ3 LYS A 33 46.680 -93.834 -3.107 1.00 0.00 H +ATOM 541 N GLU A 34 46.264 -89.524 -8.924 1.00 10.11 N +ATOM 542 CA GLU A 34 45.421 -88.722 -9.838 1.00 10.07 C +ATOM 543 C GLU A 34 45.864 -88.683 -11.306 1.00 9.32 C +ATOM 544 O GLU A 34 45.080 -88.316 -12.181 1.00 11.61 O +ATOM 545 CB GLU A 34 45.360 -87.297 -9.273 1.00 14.77 C +ATOM 546 CG GLU A 34 44.619 -87.328 -7.931 1.00 18.75 C +ATOM 547 CD GLU A 34 43.136 -87.619 -8.146 1.00 22.28 C +ATOM 548 OE1 GLU A 34 42.667 -87.418 -9.254 1.00 21.95 O +ATOM 549 OE2 GLU A 34 42.492 -88.039 -7.198 1.00 25.19 O +ATOM 550 H GLU A 34 47.143 -89.180 -8.651 1.00 0.00 H +ATOM 551 HA GLU A 34 44.416 -89.115 -9.819 1.00 0.00 H +ATOM 552 HB2 GLU A 34 46.369 -86.936 -9.115 1.00 0.00 H +ATOM 553 HB3 GLU A 34 44.854 -86.659 -9.980 1.00 0.00 H +ATOM 554 HG2 GLU A 34 45.060 -88.132 -7.360 1.00 0.00 H +ATOM 555 HG3 GLU A 34 44.738 -86.383 -7.423 1.00 0.00 H +ATOM 556 N GLY A 35 47.098 -89.086 -11.579 1.00 7.22 N +ATOM 557 CA GLY A 35 47.592 -89.113 -12.959 1.00 6.29 C +ATOM 558 C GLY A 35 48.069 -87.742 -13.453 1.00 6.93 C +ATOM 559 O GLY A 35 48.324 -87.551 -14.641 1.00 7.41 O +ATOM 560 H GLY A 35 47.689 -89.389 -10.856 1.00 0.00 H +ATOM 561 HA2 GLY A 35 48.414 -89.809 -13.012 1.00 0.00 H +ATOM 562 HA3 GLY A 35 46.800 -89.447 -13.615 1.00 0.00 H +ATOM 563 N ILE A 36 48.181 -86.799 -12.528 1.00 5.86 N +ATOM 564 CA ILE A 36 48.624 -85.444 -12.870 1.00 6.07 C +ATOM 565 C ILE A 36 50.166 -85.391 -12.889 1.00 6.36 C +ATOM 566 O ILE A 36 50.786 -85.604 -11.848 1.00 6.18 O +ATOM 567 CB ILE A 36 48.106 -84.461 -11.814 1.00 7.47 C +ATOM 568 CG1 ILE A 36 46.582 -84.636 -11.613 1.00 8.52 C +ATOM 569 CG2 ILE A 36 48.394 -83.032 -12.281 1.00 7.36 C +ATOM 570 CD1 ILE A 36 46.184 -84.127 -10.223 1.00 9.49 C +ATOM 571 H ILE A 36 47.947 -87.008 -11.596 1.00 0.00 H +ATOM 572 HA ILE A 36 48.223 -85.164 -13.825 1.00 0.00 H +ATOM 573 HB ILE A 36 48.619 -84.645 -10.879 1.00 0.00 H +ATOM 574 HG12 ILE A 36 46.047 -84.075 -12.366 1.00 0.00 H +ATOM 575 HG13 ILE A 36 46.317 -85.678 -11.693 1.00 0.00 H +ATOM 576 HG21 ILE A 36 47.851 -82.837 -13.195 1.00 0.00 H +ATOM 577 HG22 ILE A 36 49.450 -82.918 -12.463 1.00 0.00 H +ATOM 578 HG23 ILE A 36 48.078 -82.335 -11.521 1.00 0.00 H +ATOM 579 HD11 ILE A 36 45.131 -84.304 -10.064 1.00 0.00 H +ATOM 580 HD12 ILE A 36 46.386 -83.069 -10.155 1.00 0.00 H +ATOM 581 HD13 ILE A 36 46.754 -84.651 -9.470 1.00 0.00 H +ATOM 582 N PRO A 37 50.817 -85.130 -14.018 1.00 8.65 N +ATOM 583 CA PRO A 37 52.316 -85.089 -14.055 1.00 9.18 C +ATOM 584 C PRO A 37 52.915 -84.019 -13.103 1.00 9.85 C +ATOM 585 O PRO A 37 52.416 -82.895 -13.049 1.00 8.51 O +ATOM 586 CB PRO A 37 52.664 -84.791 -15.526 1.00 11.42 C +ATOM 587 CG PRO A 37 51.420 -85.090 -16.305 1.00 9.27 C +ATOM 588 CD PRO A 37 50.241 -84.866 -15.353 1.00 8.33 C +ATOM 589 HA PRO A 37 52.670 -86.054 -13.778 1.00 0.00 H +ATOM 590 HB2 PRO A 37 52.939 -83.748 -15.644 1.00 0.00 H +ATOM 591 HB3 PRO A 37 53.473 -85.426 -15.859 1.00 0.00 H +ATOM 592 HG2 PRO A 37 51.344 -84.434 -17.163 1.00 0.00 H +ATOM 593 HG3 PRO A 37 51.424 -86.121 -16.632 1.00 0.00 H +ATOM 594 HD2 PRO A 37 49.878 -83.847 -15.413 1.00 0.00 H +ATOM 595 HD3 PRO A 37 49.455 -85.571 -15.573 1.00 0.00 H +ATOM 596 N PRO A 38 53.968 -84.343 -12.347 1.00 8.71 N +ATOM 597 CA PRO A 38 54.614 -83.374 -11.388 1.00 9.08 C +ATOM 598 C PRO A 38 55.003 -82.012 -11.998 1.00 9.28 C +ATOM 599 O PRO A 38 55.004 -81.008 -11.286 1.00 6.50 O +ATOM 600 CB PRO A 38 55.880 -84.103 -10.915 1.00 10.31 C +ATOM 601 CG PRO A 38 55.588 -85.553 -11.089 1.00 10.81 C +ATOM 602 CD PRO A 38 54.655 -85.660 -12.297 1.00 12.00 C +ATOM 603 HA PRO A 38 53.945 -83.183 -10.569 1.00 0.00 H +ATOM 604 HB2 PRO A 38 56.733 -83.817 -11.520 1.00 0.00 H +ATOM 605 HB3 PRO A 38 56.071 -83.884 -9.874 1.00 0.00 H +ATOM 606 HG2 PRO A 38 56.504 -86.103 -11.269 1.00 0.00 H +ATOM 607 HG3 PRO A 38 55.088 -85.939 -10.211 1.00 0.00 H +ATOM 608 HD2 PRO A 38 55.221 -85.832 -13.204 1.00 0.00 H +ATOM 609 HD3 PRO A 38 53.945 -86.453 -12.130 1.00 0.00 H +ATOM 610 N ASP A 39 55.359 -81.960 -13.277 1.00 11.20 N +ATOM 611 CA ASP A 39 55.768 -80.687 -13.882 1.00 14.96 C +ATOM 612 C ASP A 39 54.590 -79.738 -14.068 1.00 13.99 C +ATOM 613 O ASP A 39 54.780 -78.537 -14.261 1.00 13.75 O +ATOM 614 CB ASP A 39 56.483 -80.917 -15.218 1.00 24.16 C +ATOM 615 CG ASP A 39 57.850 -81.552 -14.984 1.00 31.06 C +ATOM 616 OD1 ASP A 39 58.351 -81.446 -13.877 1.00 35.55 O +ATOM 617 OD2 ASP A 39 58.377 -82.135 -15.918 1.00 34.22 O +ATOM 618 H ASP A 39 55.373 -82.783 -13.813 1.00 0.00 H +ATOM 619 HA ASP A 39 56.467 -80.224 -13.201 1.00 0.00 H +ATOM 620 HB2 ASP A 39 55.888 -81.576 -15.834 1.00 0.00 H +ATOM 621 HB3 ASP A 39 56.608 -79.951 -15.684 1.00 0.00 H +ATOM 622 N GLN A 40 53.374 -80.272 -14.019 1.00 11.60 N +ATOM 623 CA GLN A 40 52.179 -79.446 -14.196 1.00 10.76 C +ATOM 624 C GLN A 40 51.542 -79.101 -12.856 1.00 8.01 C +ATOM 625 O GLN A 40 50.483 -78.476 -12.804 1.00 8.96 O +ATOM 626 CB GLN A 40 51.152 -80.167 -15.074 1.00 11.14 C +ATOM 627 CG GLN A 40 51.720 -80.355 -16.480 1.00 14.85 C +ATOM 628 CD GLN A 40 51.816 -79.015 -17.201 1.00 16.11 C +ATOM 629 OE1 GLN A 40 50.815 -78.504 -17.697 1.00 20.52 O +ATOM 630 NE2 GLN A 40 52.971 -78.415 -17.289 1.00 18.16 N +ATOM 631 H GLN A 40 53.276 -81.231 -13.843 1.00 0.00 H +ATOM 632 HA GLN A 40 52.457 -78.526 -14.698 1.00 0.00 H +ATOM 633 HB2 GLN A 40 50.927 -81.140 -14.658 1.00 0.00 H +ATOM 634 HB3 GLN A 40 50.248 -79.580 -15.120 1.00 0.00 H +ATOM 635 HG2 GLN A 40 52.703 -80.795 -16.411 1.00 0.00 H +ATOM 636 HG3 GLN A 40 51.071 -81.013 -17.038 1.00 0.00 H +ATOM 637 HE21 GLN A 40 53.768 -78.825 -16.894 1.00 0.00 H +ATOM 638 HE22 GLN A 40 53.041 -77.554 -17.752 1.00 0.00 H +ATOM 639 N GLN A 41 52.172 -79.552 -11.775 1.00 6.52 N +ATOM 640 CA GLN A 41 51.636 -79.329 -10.431 1.00 3.87 C +ATOM 641 C GLN A 41 52.409 -78.288 -9.631 1.00 4.79 C +ATOM 642 O GLN A 41 53.640 -78.283 -9.611 1.00 6.34 O +ATOM 643 CB GLN A 41 51.695 -80.643 -9.657 1.00 4.20 C +ATOM 644 CG GLN A 41 50.754 -81.656 -10.296 1.00 3.20 C +ATOM 645 CD GLN A 41 50.622 -82.874 -9.394 1.00 4.89 C +ATOM 646 OE1 GLN A 41 50.651 -84.009 -9.869 1.00 5.21 O +ATOM 647 NE2 GLN A 41 50.482 -82.700 -8.110 1.00 7.13 N +ATOM 648 H GLN A 41 52.995 -80.073 -11.891 1.00 0.00 H +ATOM 649 HA GLN A 41 50.602 -79.023 -10.499 1.00 0.00 H +ATOM 650 HB2 GLN A 41 52.706 -81.027 -9.683 1.00 0.00 H +ATOM 651 HB3 GLN A 41 51.403 -80.476 -8.633 1.00 0.00 H +ATOM 652 HG2 GLN A 41 49.783 -81.206 -10.436 1.00 0.00 H +ATOM 653 HG3 GLN A 41 51.157 -81.963 -11.249 1.00 0.00 H +ATOM 654 HE21 GLN A 41 50.464 -81.794 -7.739 1.00 0.00 H +ATOM 655 HE22 GLN A 41 50.392 -83.473 -7.519 1.00 0.00 H +ATOM 656 N ARG A 42 51.657 -77.450 -8.916 1.00 5.73 N +ATOM 657 CA ARG A 42 52.238 -76.438 -8.035 1.00 6.97 C +ATOM 658 C ARG A 42 51.624 -76.612 -6.649 1.00 7.15 C +ATOM 659 O ARG A 42 50.405 -76.562 -6.498 1.00 7.33 O +ATOM 660 CB ARG A 42 51.958 -75.021 -8.540 1.00 13.23 C +ATOM 661 CG ARG A 42 52.761 -74.762 -9.811 1.00 21.27 C +ATOM 662 CD ARG A 42 52.479 -73.345 -10.314 1.00 26.14 C +ATOM 663 NE ARG A 42 53.147 -73.124 -11.592 1.00 32.26 N +ATOM 664 CZ ARG A 42 54.452 -72.876 -11.654 1.00 34.32 C +ATOM 665 NH1 ARG A 42 54.901 -71.677 -11.405 1.00 35.30 N +ATOM 666 NH2 ARG A 42 55.284 -73.833 -11.965 1.00 36.39 N +ATOM 667 H ARG A 42 50.683 -77.540 -8.954 1.00 0.00 H +ATOM 668 HA ARG A 42 53.300 -76.585 -7.965 1.00 0.00 H +ATOM 669 HB2 ARG A 42 50.914 -74.926 -8.763 1.00 0.00 H +ATOM 670 HB3 ARG A 42 52.236 -74.303 -7.785 1.00 0.00 H +ATOM 671 HG2 ARG A 42 53.814 -74.869 -9.600 1.00 0.00 H +ATOM 672 HG3 ARG A 42 52.469 -75.473 -10.568 1.00 0.00 H +ATOM 673 HD2 ARG A 42 51.414 -73.216 -10.442 1.00 0.00 H +ATOM 674 HD3 ARG A 42 52.840 -72.629 -9.590 1.00 0.00 H +ATOM 675 HE ARG A 42 52.624 -73.159 -12.420 1.00 0.00 H +ATOM 676 HH11 ARG A 42 54.263 -70.943 -11.168 1.00 0.00 H +ATOM 677 HH12 ARG A 42 55.882 -71.490 -11.452 1.00 0.00 H +ATOM 678 HH21 ARG A 42 54.939 -74.752 -12.158 1.00 0.00 H +ATOM 679 HH22 ARG A 42 56.265 -73.647 -12.012 1.00 0.00 H +ATOM 680 N LEU A 43 52.462 -76.829 -5.637 1.00 4.65 N +ATOM 681 CA LEU A 43 51.986 -77.025 -4.263 1.00 3.51 C +ATOM 682 C LEU A 43 52.202 -75.762 -3.442 1.00 5.56 C +ATOM 683 O LEU A 43 53.285 -75.178 -3.443 1.00 4.19 O +ATOM 684 CB LEU A 43 52.726 -78.218 -3.642 1.00 3.74 C +ATOM 685 CG LEU A 43 52.291 -79.549 -4.275 1.00 6.32 C +ATOM 686 CD1 LEU A 43 53.205 -80.662 -3.749 1.00 9.55 C +ATOM 687 CD2 LEU A 43 50.833 -79.874 -3.893 1.00 6.41 C +ATOM 688 H LEU A 43 53.426 -76.861 -5.818 1.00 0.00 H +ATOM 689 HA LEU A 43 50.929 -77.232 -4.280 1.00 0.00 H +ATOM 690 HB2 LEU A 43 53.792 -78.091 -3.769 1.00 0.00 H +ATOM 691 HB3 LEU A 43 52.489 -78.218 -2.592 1.00 0.00 H +ATOM 692 HG LEU A 43 52.383 -79.486 -5.350 1.00 0.00 H +ATOM 693 HD11 LEU A 43 52.769 -81.624 -3.974 1.00 0.00 H +ATOM 694 HD12 LEU A 43 53.320 -80.562 -2.679 1.00 0.00 H +ATOM 695 HD13 LEU A 43 54.172 -80.587 -4.223 1.00 0.00 H +ATOM 696 HD21 LEU A 43 50.658 -80.936 -3.996 1.00 0.00 H +ATOM 697 HD22 LEU A 43 50.160 -79.343 -4.544 1.00 0.00 H +ATOM 698 HD23 LEU A 43 50.648 -79.581 -2.870 1.00 0.00 H +ATOM 699 N ILE A 44 51.135 -75.331 -2.767 1.00 4.58 N +ATOM 700 CA ILE A 44 51.170 -74.111 -1.960 1.00 5.55 C +ATOM 701 C ILE A 44 50.672 -74.363 -0.541 1.00 5.46 C +ATOM 702 O ILE A 44 49.667 -75.047 -0.329 1.00 6.04 O +ATOM 703 CB ILE A 44 50.308 -73.047 -2.647 1.00 6.80 C +ATOM 704 CG1 ILE A 44 50.779 -72.927 -4.118 1.00 10.31 C +ATOM 705 CG2 ILE A 44 50.452 -71.705 -1.906 1.00 7.39 C +ATOM 706 CD1 ILE A 44 50.472 -71.546 -4.696 1.00 13.90 C +ATOM 707 H ILE A 44 50.294 -75.827 -2.840 1.00 0.00 H +ATOM 708 HA ILE A 44 52.183 -73.734 -1.912 1.00 0.00 H +ATOM 709 HB ILE A 44 49.273 -73.357 -2.623 1.00 0.00 H +ATOM 710 HG12 ILE A 44 51.846 -73.093 -4.174 1.00 0.00 H +ATOM 711 HG13 ILE A 44 50.276 -73.677 -4.711 1.00 0.00 H +ATOM 712 HG21 ILE A 44 49.720 -71.005 -2.284 1.00 0.00 H +ATOM 713 HG22 ILE A 44 51.444 -71.309 -2.066 1.00 0.00 H +ATOM 714 HG23 ILE A 44 50.290 -71.851 -0.849 1.00 0.00 H +ATOM 715 HD11 ILE A 44 51.235 -70.853 -4.373 1.00 0.00 H +ATOM 716 HD12 ILE A 44 49.508 -71.215 -4.343 1.00 0.00 H +ATOM 717 HD13 ILE A 44 50.465 -71.600 -5.774 1.00 0.00 H +ATOM 718 N PHE A 45 51.382 -73.779 0.426 1.00 6.75 N +ATOM 719 CA PHE A 45 51.023 -73.903 1.837 1.00 4.70 C +ATOM 720 C PHE A 45 51.204 -72.563 2.540 1.00 6.34 C +ATOM 721 O PHE A 45 52.255 -71.931 2.437 1.00 5.45 O +ATOM 722 CB PHE A 45 51.879 -74.971 2.523 1.00 5.51 C +ATOM 723 CG PHE A 45 51.591 -74.971 4.007 1.00 5.98 C +ATOM 724 CD1 PHE A 45 50.562 -75.766 4.522 1.00 5.87 C +ATOM 725 CD2 PHE A 45 52.353 -74.169 4.865 1.00 6.86 C +ATOM 726 CE1 PHE A 45 50.293 -75.761 5.896 1.00 6.64 C +ATOM 727 CE2 PHE A 45 52.085 -74.163 6.239 1.00 6.68 C +ATOM 728 CZ PHE A 45 51.055 -74.959 6.755 1.00 6.84 C +ATOM 729 H PHE A 45 52.156 -73.237 0.178 1.00 0.00 H +ATOM 730 HA PHE A 45 49.983 -74.194 1.913 1.00 0.00 H +ATOM 731 HB2 PHE A 45 51.642 -75.939 2.110 1.00 0.00 H +ATOM 732 HB3 PHE A 45 52.921 -74.758 2.360 1.00 0.00 H +ATOM 733 HD1 PHE A 45 49.973 -76.381 3.859 1.00 0.00 H +ATOM 734 HD2 PHE A 45 53.147 -73.555 4.467 1.00 0.00 H +ATOM 735 HE1 PHE A 45 49.499 -76.375 6.293 1.00 0.00 H +ATOM 736 HE2 PHE A 45 52.672 -73.544 6.901 1.00 0.00 H +ATOM 737 HZ PHE A 45 50.848 -74.955 7.814 1.00 0.00 H +ATOM 738 N ALA A 46 50.178 -72.149 3.267 1.00 6.53 N +ATOM 739 CA ALA A 46 50.219 -70.898 4.006 1.00 7.15 C +ATOM 740 C ALA A 46 50.676 -69.735 3.131 1.00 9.00 C +ATOM 741 O ALA A 46 51.401 -68.848 3.582 1.00 11.15 O +ATOM 742 CB ALA A 46 51.125 -71.058 5.230 1.00 8.99 C +ATOM 743 H ALA A 46 49.376 -72.710 3.324 1.00 0.00 H +ATOM 744 HA ALA A 46 49.221 -70.683 4.356 1.00 0.00 H +ATOM 745 HB1 ALA A 46 51.271 -70.096 5.698 1.00 0.00 H +ATOM 746 HB2 ALA A 46 52.082 -71.455 4.921 1.00 0.00 H +ATOM 747 HB3 ALA A 46 50.664 -71.735 5.934 1.00 0.00 H +ATOM 748 N GLY A 47 50.193 -69.721 1.888 1.00 9.35 N +ATOM 749 CA GLY A 47 50.501 -68.628 0.972 1.00 11.68 C +ATOM 750 C GLY A 47 51.877 -68.733 0.315 1.00 11.14 C +ATOM 751 O GLY A 47 52.253 -67.841 -0.447 1.00 13.93 O +ATOM 752 H GLY A 47 49.582 -70.430 1.600 1.00 0.00 H +ATOM 753 HA2 GLY A 47 49.756 -68.593 0.191 1.00 0.00 H +ATOM 754 HA3 GLY A 47 50.456 -67.700 1.525 1.00 0.00 H +ATOM 755 N LYS A 48 52.651 -69.786 0.613 1.00 10.47 N +ATOM 756 CA LYS A 48 53.999 -69.925 0.037 1.00 8.82 C +ATOM 757 C LYS A 48 54.090 -71.116 -0.918 1.00 7.68 C +ATOM 758 O LYS A 48 53.572 -72.195 -0.630 1.00 6.47 O +ATOM 759 CB LYS A 48 55.027 -70.126 1.156 1.00 9.74 C +ATOM 760 CG LYS A 48 54.835 -69.063 2.245 1.00 14.14 C +ATOM 761 CD LYS A 48 55.689 -69.412 3.468 1.00 16.32 C +ATOM 762 CE LYS A 48 57.168 -69.473 3.079 1.00 20.04 C +ATOM 763 NZ LYS A 48 57.484 -68.374 2.122 1.00 23.92 N +ATOM 764 H LYS A 48 52.339 -70.458 1.250 1.00 0.00 H +ATOM 765 HA LYS A 48 54.259 -69.025 -0.504 1.00 0.00 H +ATOM 766 HB2 LYS A 48 54.886 -71.116 1.562 1.00 0.00 H +ATOM 767 HB3 LYS A 48 56.028 -70.056 0.755 1.00 0.00 H +ATOM 768 HG2 LYS A 48 55.129 -68.097 1.862 1.00 0.00 H +ATOM 769 HG3 LYS A 48 53.798 -69.029 2.539 1.00 0.00 H +ATOM 770 HD2 LYS A 48 55.547 -68.658 4.229 1.00 0.00 H +ATOM 771 HD3 LYS A 48 55.383 -70.374 3.853 1.00 0.00 H +ATOM 772 HE2 LYS A 48 57.775 -69.361 3.965 1.00 0.00 H +ATOM 773 HE3 LYS A 48 57.379 -70.426 2.618 1.00 0.00 H +ATOM 774 HZ1 LYS A 48 57.360 -67.456 2.594 1.00 0.00 H +ATOM 775 HZ2 LYS A 48 56.844 -68.433 1.303 1.00 0.00 H +ATOM 776 HZ3 LYS A 48 58.468 -68.466 1.800 1.00 0.00 H +ATOM 777 N GLN A 49 54.775 -70.916 -2.044 1.00 8.89 N +ATOM 778 CA GLN A 49 54.954 -71.992 -3.019 1.00 7.18 C +ATOM 779 C GLN A 49 56.059 -72.925 -2.515 1.00 8.23 C +ATOM 780 O GLN A 49 57.148 -72.470 -2.164 1.00 9.70 O +ATOM 781 CB GLN A 49 55.322 -71.385 -4.376 1.00 11.67 C +ATOM 782 CG GLN A 49 55.134 -72.421 -5.489 1.00 15.82 C +ATOM 783 CD GLN A 49 55.293 -71.756 -6.851 1.00 20.21 C +ATOM 784 OE1 GLN A 49 55.348 -72.438 -7.874 1.00 23.23 O +ATOM 785 NE2 GLN A 49 55.382 -70.456 -6.924 1.00 20.67 N +ATOM 786 H GLN A 49 55.185 -70.042 -2.217 1.00 0.00 H +ATOM 787 HA GLN A 49 54.029 -72.545 -3.108 1.00 0.00 H +ATOM 788 HB2 GLN A 49 54.678 -70.533 -4.537 1.00 0.00 H +ATOM 789 HB3 GLN A 49 56.351 -71.055 -4.357 1.00 0.00 H +ATOM 790 HG2 GLN A 49 55.874 -73.200 -5.381 1.00 0.00 H +ATOM 791 HG3 GLN A 49 54.147 -72.852 -5.417 1.00 0.00 H +ATOM 792 HE21 GLN A 49 55.346 -69.916 -6.107 1.00 0.00 H +ATOM 793 HE22 GLN A 49 55.488 -70.021 -7.795 1.00 0.00 H +ATOM 794 N LEU A 50 55.775 -74.228 -2.469 1.00 6.51 N +ATOM 795 CA LEU A 50 56.757 -75.206 -1.991 1.00 7.41 C +ATOM 796 C LEU A 50 57.671 -75.677 -3.126 1.00 8.27 C +ATOM 797 O LEU A 50 57.213 -75.933 -4.240 1.00 8.34 O +ATOM 798 CB LEU A 50 56.034 -76.412 -1.385 1.00 7.13 C +ATOM 799 CG LEU A 50 55.009 -75.939 -0.350 1.00 7.53 C +ATOM 800 CD1 LEU A 50 54.236 -77.148 0.187 1.00 8.14 C +ATOM 801 CD2 LEU A 50 55.720 -75.224 0.807 1.00 9.11 C +ATOM 802 H LEU A 50 54.888 -74.536 -2.749 1.00 0.00 H +ATOM 803 HA LEU A 50 57.366 -74.756 -1.221 1.00 0.00 H +ATOM 804 HB2 LEU A 50 55.531 -76.970 -2.162 1.00 0.00 H +ATOM 805 HB3 LEU A 50 56.760 -77.048 -0.911 1.00 0.00 H +ATOM 806 HG LEU A 50 54.322 -75.259 -0.832 1.00 0.00 H +ATOM 807 HD11 LEU A 50 54.866 -77.706 0.864 1.00 0.00 H +ATOM 808 HD12 LEU A 50 53.942 -77.783 -0.636 1.00 0.00 H +ATOM 809 HD13 LEU A 50 53.356 -76.808 0.712 1.00 0.00 H +ATOM 810 HD21 LEU A 50 55.940 -74.206 0.522 1.00 0.00 H +ATOM 811 HD22 LEU A 50 56.637 -75.738 1.039 1.00 0.00 H +ATOM 812 HD23 LEU A 50 55.085 -75.220 1.680 1.00 0.00 H +ATOM 813 N GLU A 51 58.977 -75.768 -2.833 1.00 9.43 N +ATOM 814 CA GLU A 51 59.960 -76.186 -3.846 1.00 11.90 C +ATOM 815 C GLU A 51 60.216 -77.697 -3.825 1.00 11.49 C +ATOM 816 O GLU A 51 60.062 -78.357 -2.799 1.00 9.88 O +ATOM 817 CB GLU A 51 61.276 -75.432 -3.647 1.00 16.56 C +ATOM 818 CG GLU A 51 61.076 -73.963 -4.025 1.00 26.06 C +ATOM 819 CD GLU A 51 62.377 -73.190 -3.834 1.00 29.86 C +ATOM 820 OE1 GLU A 51 63.254 -73.701 -3.159 1.00 32.13 O +ATOM 821 OE2 GLU A 51 62.476 -72.097 -4.368 1.00 33.44 O +ATOM 822 H GLU A 51 59.286 -75.529 -1.937 1.00 0.00 H +ATOM 823 HA GLU A 51 59.564 -75.939 -4.820 1.00 0.00 H +ATOM 824 HB2 GLU A 51 61.583 -75.515 -2.615 1.00 0.00 H +ATOM 825 HB3 GLU A 51 62.033 -75.858 -4.289 1.00 0.00 H +ATOM 826 HG2 GLU A 51 60.777 -73.914 -5.061 1.00 0.00 H +ATOM 827 HG3 GLU A 51 60.302 -73.522 -3.414 1.00 0.00 H +ATOM 828 N ASP A 52 60.569 -78.228 -5.001 1.00 12.71 N +ATOM 829 CA ASP A 52 60.802 -79.668 -5.154 1.00 16.56 C +ATOM 830 C ASP A 52 62.058 -80.166 -4.422 1.00 15.83 C +ATOM 831 O ASP A 52 62.184 -81.363 -4.165 1.00 17.21 O +ATOM 832 CB ASP A 52 60.908 -80.007 -6.642 1.00 21.05 C +ATOM 833 CG ASP A 52 59.544 -79.858 -7.299 1.00 25.12 C +ATOM 834 OD1 ASP A 52 58.614 -79.498 -6.599 1.00 28.37 O +ATOM 835 OD2 ASP A 52 59.448 -80.107 -8.490 1.00 25.82 O +ATOM 836 H ASP A 52 60.644 -77.658 -5.788 1.00 0.00 H +ATOM 837 HA ASP A 52 59.967 -80.200 -4.744 1.00 0.00 H +ATOM 838 HB2 ASP A 52 61.609 -79.343 -7.120 1.00 0.00 H +ATOM 839 HB3 ASP A 52 61.242 -81.021 -6.754 1.00 0.00 H +ATOM 840 N GLY A 53 62.988 -79.273 -4.098 1.00 15.00 N +ATOM 841 CA GLY A 53 64.227 -79.680 -3.411 1.00 11.77 C +ATOM 842 C GLY A 53 64.136 -79.554 -1.884 1.00 11.10 C +ATOM 843 O GLY A 53 65.118 -79.811 -1.187 1.00 11.25 O +ATOM 844 H GLY A 53 62.854 -78.331 -4.332 1.00 0.00 H +ATOM 845 HA2 GLY A 53 64.447 -80.711 -3.657 1.00 0.00 H +ATOM 846 HA3 GLY A 53 65.033 -79.058 -3.769 1.00 0.00 H +ATOM 847 N ARG A 54 62.976 -79.170 -1.362 1.00 8.53 N +ATOM 848 CA ARG A 54 62.807 -79.032 0.101 1.00 9.05 C +ATOM 849 C ARG A 54 61.883 -80.128 0.668 1.00 8.96 C +ATOM 850 O ARG A 54 61.164 -80.799 -0.081 1.00 11.60 O +ATOM 851 CB ARG A 54 62.203 -77.665 0.410 1.00 7.97 C +ATOM 852 CG ARG A 54 63.107 -76.508 -0.049 1.00 9.62 C +ATOM 853 CD ARG A 54 64.494 -76.582 0.597 1.00 12.20 C +ATOM 854 NE ARG A 54 65.177 -75.304 0.438 1.00 18.23 N +ATOM 855 CZ ARG A 54 66.324 -75.052 1.060 1.00 22.08 C +ATOM 856 NH1 ARG A 54 66.844 -75.943 1.859 1.00 25.50 N +ATOM 857 NH2 ARG A 54 66.931 -73.914 0.870 1.00 23.38 N +ATOM 858 H ARG A 54 62.214 -78.983 -1.956 1.00 0.00 H +ATOM 859 HA ARG A 54 63.763 -79.119 0.591 1.00 0.00 H +ATOM 860 HB2 ARG A 54 61.267 -77.589 -0.112 1.00 0.00 H +ATOM 861 HB3 ARG A 54 62.028 -77.583 1.472 1.00 0.00 H +ATOM 862 HG2 ARG A 54 63.188 -76.489 -1.126 1.00 0.00 H +ATOM 863 HG3 ARG A 54 62.637 -75.581 0.245 1.00 0.00 H +ATOM 864 HD2 ARG A 54 64.388 -76.798 1.649 1.00 0.00 H +ATOM 865 HD3 ARG A 54 65.079 -77.356 0.125 1.00 0.00 H +ATOM 866 HE ARG A 54 64.783 -74.616 -0.139 1.00 0.00 H +ATOM 867 HH11 ARG A 54 66.381 -76.817 2.004 1.00 0.00 H +ATOM 868 HH12 ARG A 54 67.706 -75.751 2.328 1.00 0.00 H +ATOM 869 HH21 ARG A 54 66.533 -73.231 0.256 1.00 0.00 H +ATOM 870 HH22 ARG A 54 67.794 -73.723 1.336 1.00 0.00 H +ATOM 871 N THR A 55 61.908 -80.303 2.010 1.00 9.05 N +ATOM 872 CA THR A 55 61.066 -81.317 2.683 1.00 9.03 C +ATOM 873 C THR A 55 59.900 -80.681 3.444 1.00 8.15 C +ATOM 874 O THR A 55 59.869 -79.476 3.686 1.00 5.91 O +ATOM 875 CB THR A 55 61.857 -82.126 3.716 1.00 11.15 C +ATOM 876 OG1 THR A 55 62.268 -81.273 4.776 1.00 11.95 O +ATOM 877 CG2 THR A 55 63.087 -82.759 3.065 1.00 11.71 C +ATOM 878 H THR A 55 62.496 -79.737 2.548 1.00 0.00 H +ATOM 879 HA THR A 55 60.670 -81.990 1.949 1.00 0.00 H +ATOM 880 HB THR A 55 61.222 -82.909 4.101 1.00 0.00 H +ATOM 881 HG1 THR A 55 61.623 -80.566 4.854 1.00 0.00 H +ATOM 882 HG21 THR A 55 62.820 -83.156 2.097 1.00 0.00 H +ATOM 883 HG22 THR A 55 63.452 -83.561 3.694 1.00 0.00 H +ATOM 884 HG23 THR A 55 63.859 -82.013 2.949 1.00 0.00 H +ATOM 885 N LEU A 56 58.955 -81.544 3.844 1.00 6.91 N +ATOM 886 CA LEU A 56 57.786 -81.099 4.617 1.00 8.29 C +ATOM 887 C LEU A 56 58.218 -80.456 5.937 1.00 8.05 C +ATOM 888 O LEU A 56 57.667 -79.429 6.333 1.00 10.17 O +ATOM 889 CB LEU A 56 56.856 -82.282 4.941 1.00 6.60 C +ATOM 890 CG LEU A 56 56.321 -82.937 3.663 1.00 7.73 C +ATOM 891 CD1 LEU A 56 55.557 -84.208 4.042 1.00 9.85 C +ATOM 892 CD2 LEU A 56 55.367 -81.984 2.933 1.00 8.64 C +ATOM 893 H LEU A 56 59.050 -82.495 3.609 1.00 0.00 H +ATOM 894 HA LEU A 56 57.238 -80.368 4.056 1.00 0.00 H +ATOM 895 HB2 LEU A 56 57.408 -83.018 5.505 1.00 0.00 H +ATOM 896 HB3 LEU A 56 56.026 -81.927 5.533 1.00 0.00 H +ATOM 897 HG LEU A 56 57.150 -83.205 3.026 1.00 0.00 H +ATOM 898 HD11 LEU A 56 56.215 -84.877 4.576 1.00 0.00 H +ATOM 899 HD12 LEU A 56 55.199 -84.693 3.146 1.00 0.00 H +ATOM 900 HD13 LEU A 56 54.718 -83.950 4.671 1.00 0.00 H +ATOM 901 HD21 LEU A 56 54.795 -82.535 2.203 1.00 0.00 H +ATOM 902 HD22 LEU A 56 55.927 -81.215 2.438 1.00 0.00 H +ATOM 903 HD23 LEU A 56 54.694 -81.533 3.647 1.00 0.00 H +ATOM 904 N SER A 57 59.184 -81.067 6.638 1.00 8.92 N +ATOM 905 CA SER A 57 59.617 -80.513 7.921 1.00 9.00 C +ATOM 906 C SER A 57 60.171 -79.099 7.774 1.00 9.44 C +ATOM 907 O SER A 57 60.041 -78.281 8.685 1.00 10.91 O +ATOM 908 CB SER A 57 60.647 -81.405 8.616 1.00 10.32 C +ATOM 909 OG SER A 57 60.061 -82.651 8.947 1.00 13.59 O +ATOM 910 H SER A 57 59.581 -81.894 6.317 1.00 0.00 H +ATOM 911 HA SER A 57 58.742 -80.442 8.549 1.00 0.00 H +ATOM 912 HB2 SER A 57 61.480 -81.571 7.956 1.00 0.00 H +ATOM 913 HB3 SER A 57 60.996 -80.907 9.509 1.00 0.00 H +ATOM 914 HG SER A 57 59.788 -82.616 9.866 1.00 0.00 H +ATOM 915 N ASP A 58 60.789 -78.813 6.645 1.00 9.11 N +ATOM 916 CA ASP A 58 61.354 -77.488 6.427 1.00 7.91 C +ATOM 917 C ASP A 58 60.264 -76.419 6.470 1.00 9.12 C +ATOM 918 O ASP A 58 60.530 -75.268 6.815 1.00 8.61 O +ATOM 919 CB ASP A 58 62.070 -77.444 5.074 1.00 8.41 C +ATOM 920 CG ASP A 58 63.339 -78.288 5.124 1.00 11.50 C +ATOM 921 OD1 ASP A 58 63.813 -78.546 6.218 1.00 10.05 O +ATOM 922 OD2 ASP A 58 63.819 -78.662 4.067 1.00 11.70 O +ATOM 923 H ASP A 58 60.877 -79.503 5.949 1.00 0.00 H +ATOM 924 HA ASP A 58 62.073 -77.283 7.205 1.00 0.00 H +ATOM 925 HB2 ASP A 58 61.415 -77.823 4.304 1.00 0.00 H +ATOM 926 HB3 ASP A 58 62.330 -76.426 4.828 1.00 0.00 H +ATOM 927 N TYR A 59 59.032 -76.801 6.117 1.00 7.97 N +ATOM 928 CA TYR A 59 57.909 -75.854 6.120 1.00 8.45 C +ATOM 929 C TYR A 59 57.046 -75.998 7.372 1.00 10.98 C +ATOM 930 O TYR A 59 55.928 -75.486 7.423 1.00 12.95 O +ATOM 931 CB TYR A 59 57.018 -76.065 4.898 1.00 7.94 C +ATOM 932 CG TYR A 59 57.756 -75.633 3.661 1.00 6.91 C +ATOM 933 CD1 TYR A 59 57.809 -74.279 3.311 1.00 4.59 C +ATOM 934 CD2 TYR A 59 58.389 -76.587 2.864 1.00 6.98 C +ATOM 935 CE1 TYR A 59 58.498 -73.882 2.159 1.00 5.39 C +ATOM 936 CE2 TYR A 59 59.074 -76.193 1.717 1.00 6.52 C +ATOM 937 CZ TYR A 59 59.130 -74.841 1.361 1.00 6.76 C +ATOM 938 OH TYR A 59 59.811 -74.454 0.225 1.00 7.63 O +ATOM 939 H TYR A 59 58.872 -77.733 5.859 1.00 0.00 H +ATOM 940 HA TYR A 59 58.298 -74.846 6.107 1.00 0.00 H +ATOM 941 HB2 TYR A 59 56.756 -77.110 4.813 1.00 0.00 H +ATOM 942 HB3 TYR A 59 56.119 -75.476 5.005 1.00 0.00 H +ATOM 943 HD1 TYR A 59 57.318 -73.541 3.928 1.00 0.00 H +ATOM 944 HD2 TYR A 59 58.348 -77.631 3.137 1.00 0.00 H +ATOM 945 HE1 TYR A 59 58.540 -72.838 1.886 1.00 0.00 H +ATOM 946 HE2 TYR A 59 59.551 -76.930 1.106 1.00 0.00 H +ATOM 947 HH TYR A 59 60.559 -75.045 0.111 1.00 0.00 H +ATOM 948 N ASN A 60 57.567 -76.696 8.385 1.00 12.38 N +ATOM 949 CA ASN A 60 56.850 -76.910 9.638 1.00 13.94 C +ATOM 950 C ASN A 60 55.430 -77.426 9.400 1.00 14.16 C +ATOM 951 O ASN A 60 54.495 -77.045 10.103 1.00 14.26 O +ATOM 952 CB ASN A 60 56.813 -75.611 10.449 1.00 19.23 C +ATOM 953 CG ASN A 60 56.066 -75.814 11.764 1.00 22.65 C +ATOM 954 OD1 ASN A 60 54.895 -75.453 11.875 1.00 25.45 O +ATOM 955 ND2 ASN A 60 56.677 -76.374 12.772 1.00 24.09 N +ATOM 956 H ASN A 60 58.456 -77.081 8.287 1.00 0.00 H +ATOM 957 HA ASN A 60 57.393 -77.654 10.200 1.00 0.00 H +ATOM 958 HB2 ASN A 60 57.827 -75.303 10.666 1.00 0.00 H +ATOM 959 HB3 ASN A 60 56.326 -74.849 9.861 1.00 0.00 H +ATOM 960 HD21 ASN A 60 57.609 -76.661 12.681 1.00 0.00 H +ATOM 961 HD22 ASN A 60 56.204 -76.504 13.620 1.00 0.00 H +ATOM 962 N ILE A 61 55.279 -78.319 8.425 1.00 11.08 N +ATOM 963 CA ILE A 61 53.969 -78.903 8.140 1.00 11.78 C +ATOM 964 C ILE A 61 53.735 -80.036 9.137 1.00 13.74 C +ATOM 965 O ILE A 61 54.552 -80.950 9.254 1.00 14.60 O +ATOM 966 CB ILE A 61 53.925 -79.377 6.679 1.00 11.80 C +ATOM 967 CG1 ILE A 61 54.004 -78.146 5.773 1.00 11.56 C +ATOM 968 CG2 ILE A 61 52.620 -80.123 6.396 1.00 13.29 C +ATOM 969 CD1 ILE A 61 54.195 -78.568 4.313 1.00 11.42 C +ATOM 970 H ILE A 61 56.062 -78.614 7.913 1.00 0.00 H +ATOM 971 HA ILE A 61 53.209 -78.150 8.301 1.00 0.00 H +ATOM 972 HB ILE A 61 54.767 -80.025 6.487 1.00 0.00 H +ATOM 973 HG12 ILE A 61 53.089 -77.579 5.864 1.00 0.00 H +ATOM 974 HG13 ILE A 61 54.836 -77.531 6.078 1.00 0.00 H +ATOM 975 HG21 ILE A 61 51.791 -79.451 6.542 1.00 0.00 H +ATOM 976 HG22 ILE A 61 52.526 -80.967 7.063 1.00 0.00 H +ATOM 977 HG23 ILE A 61 52.621 -80.473 5.373 1.00 0.00 H +ATOM 978 HD11 ILE A 61 53.517 -79.374 4.077 1.00 0.00 H +ATOM 979 HD12 ILE A 61 55.212 -78.899 4.165 1.00 0.00 H +ATOM 980 HD13 ILE A 61 53.992 -77.727 3.667 1.00 0.00 H +ATOM 981 N GLN A 62 52.633 -79.942 9.895 1.00 13.97 N +ATOM 982 CA GLN A 62 52.302 -80.924 10.937 1.00 15.52 C +ATOM 983 C GLN A 62 51.121 -81.815 10.541 1.00 13.94 C +ATOM 984 O GLN A 62 50.446 -81.576 9.539 1.00 12.15 O +ATOM 985 CB GLN A 62 51.965 -80.160 12.219 1.00 19.53 C +ATOM 986 CG GLN A 62 53.238 -79.526 12.784 1.00 26.38 C +ATOM 987 CD GLN A 62 52.898 -78.671 14.000 1.00 30.61 C +ATOM 988 OE1 GLN A 62 51.858 -78.013 14.027 1.00 33.23 O +ATOM 989 NE2 GLN A 62 53.718 -78.643 15.016 1.00 32.71 N +ATOM 990 H GLN A 62 52.043 -79.171 9.772 1.00 0.00 H +ATOM 991 HA GLN A 62 53.165 -81.550 11.109 1.00 0.00 H +ATOM 992 HB2 GLN A 62 51.246 -79.386 11.994 1.00 0.00 H +ATOM 993 HB3 GLN A 62 51.549 -80.840 12.947 1.00 0.00 H +ATOM 994 HG2 GLN A 62 53.927 -80.305 13.075 1.00 0.00 H +ATOM 995 HG3 GLN A 62 53.696 -78.905 12.028 1.00 0.00 H +ATOM 996 HE21 GLN A 62 54.544 -79.169 14.993 1.00 0.00 H +ATOM 997 HE22 GLN A 62 53.506 -78.097 15.802 1.00 0.00 H +ATOM 998 N LYS A 63 50.912 -82.863 11.338 1.00 11.73 N +ATOM 999 CA LYS A 63 49.831 -83.802 11.040 1.00 11.97 C +ATOM 1000 C LYS A 63 48.501 -83.081 10.830 1.00 10.41 C +ATOM 1001 O LYS A 63 48.194 -82.098 11.505 1.00 9.59 O +ATOM 1002 CB LYS A 63 49.642 -84.852 12.138 1.00 13.73 C +ATOM 1003 CG LYS A 63 49.325 -84.148 13.460 1.00 16.98 C +ATOM 1004 CD LYS A 63 49.346 -85.165 14.603 1.00 20.19 C +ATOM 1005 CE LYS A 63 48.790 -84.517 15.872 1.00 23.42 C +ATOM 1006 NZ LYS A 63 49.039 -85.412 17.037 1.00 25.97 N +ATOM 1007 H LYS A 63 51.509 -83.018 12.097 1.00 0.00 H +ATOM 1008 HA LYS A 63 50.085 -84.329 10.130 1.00 0.00 H +ATOM 1009 HB2 LYS A 63 48.825 -85.507 11.872 1.00 0.00 H +ATOM 1010 HB3 LYS A 63 50.548 -85.430 12.250 1.00 0.00 H +ATOM 1011 HG2 LYS A 63 50.066 -83.384 13.645 1.00 0.00 H +ATOM 1012 HG3 LYS A 63 48.347 -83.695 13.401 1.00 0.00 H +ATOM 1013 HD2 LYS A 63 48.738 -86.018 14.337 1.00 0.00 H +ATOM 1014 HD3 LYS A 63 50.361 -85.488 14.781 1.00 0.00 H +ATOM 1015 HE2 LYS A 63 49.279 -83.568 16.036 1.00 0.00 H +ATOM 1016 HE3 LYS A 63 47.727 -84.359 15.760 1.00 0.00 H +ATOM 1017 HZ1 LYS A 63 50.055 -85.627 17.098 1.00 0.00 H +ATOM 1018 HZ2 LYS A 63 48.503 -86.296 16.916 1.00 0.00 H +ATOM 1019 HZ3 LYS A 63 48.735 -84.938 17.911 1.00 0.00 H +ATOM 1020 N GLU A 64 47.730 -83.585 9.867 1.00 10.04 N +ATOM 1021 CA GLU A 64 46.428 -83.016 9.511 1.00 10.94 C +ATOM 1022 C GLU A 64 46.549 -81.632 8.887 1.00 9.74 C +ATOM 1023 O GLU A 64 45.577 -80.878 8.857 1.00 9.42 O +ATOM 1024 CB GLU A 64 45.440 -82.945 10.682 1.00 18.31 C +ATOM 1025 CG GLU A 64 45.169 -84.368 11.180 1.00 24.16 C +ATOM 1026 CD GLU A 64 44.272 -85.114 10.199 1.00 29.00 C +ATOM 1027 OE1 GLU A 64 43.596 -84.454 9.427 1.00 31.72 O +ATOM 1028 OE2 GLU A 64 44.276 -86.333 10.233 1.00 32.61 O +ATOM 1029 H GLU A 64 48.054 -84.364 9.367 1.00 0.00 H +ATOM 1030 HA GLU A 64 45.989 -83.616 8.729 1.00 0.00 H +ATOM 1031 HB2 GLU A 64 45.865 -82.357 11.484 1.00 0.00 H +ATOM 1032 HB3 GLU A 64 44.518 -82.496 10.349 1.00 0.00 H +ATOM 1033 HG2 GLU A 64 46.110 -84.890 11.281 1.00 0.00 H +ATOM 1034 HG3 GLU A 64 44.703 -84.350 12.154 1.00 0.00 H +ATOM 1035 N SER A 65 47.706 -81.324 8.320 1.00 6.85 N +ATOM 1036 CA SER A 65 47.898 -80.063 7.620 1.00 6.90 C +ATOM 1037 C SER A 65 47.249 -80.182 6.250 1.00 4.72 C +ATOM 1038 O SER A 65 47.210 -81.265 5.665 1.00 3.91 O +ATOM 1039 CB SER A 65 49.386 -79.764 7.473 1.00 7.28 C +ATOM 1040 OG SER A 65 49.926 -79.403 8.736 1.00 10.56 O +ATOM 1041 H SER A 65 48.433 -81.980 8.353 1.00 0.00 H +ATOM 1042 HA SER A 65 47.422 -79.258 8.160 1.00 0.00 H +ATOM 1043 HB2 SER A 65 49.891 -80.646 7.115 1.00 0.00 H +ATOM 1044 HB3 SER A 65 49.519 -78.962 6.759 1.00 0.00 H +ATOM 1045 HG SER A 65 49.217 -79.439 9.383 1.00 0.00 H +ATOM 1046 N THR A 66 46.744 -79.059 5.731 1.00 4.48 N +ATOM 1047 CA THR A 66 46.102 -79.042 4.416 1.00 3.80 C +ATOM 1048 C THR A 66 46.974 -78.275 3.421 1.00 4.60 C +ATOM 1049 O THR A 66 47.327 -77.117 3.643 1.00 5.33 O +ATOM 1050 CB THR A 66 44.727 -78.372 4.501 1.00 2.85 C +ATOM 1051 OG1 THR A 66 43.905 -79.094 5.407 1.00 2.15 O +ATOM 1052 CG2 THR A 66 44.072 -78.365 3.117 1.00 3.40 C +ATOM 1053 H THR A 66 46.808 -78.224 6.236 1.00 0.00 H +ATOM 1054 HA THR A 66 45.977 -80.056 4.052 1.00 0.00 H +ATOM 1055 HB THR A 66 44.842 -77.356 4.844 1.00 0.00 H +ATOM 1056 HG1 THR A 66 44.330 -79.081 6.267 1.00 0.00 H +ATOM 1057 HG21 THR A 66 44.201 -79.332 2.652 1.00 0.00 H +ATOM 1058 HG22 THR A 66 44.534 -77.606 2.503 1.00 0.00 H +ATOM 1059 HG23 THR A 66 43.016 -78.153 3.218 1.00 0.00 H +ATOM 1060 N LEU A 67 47.279 -78.934 2.307 1.00 4.17 N +ATOM 1061 CA LEU A 67 48.069 -78.348 1.225 1.00 3.85 C +ATOM 1062 C LEU A 67 47.110 -77.992 0.096 1.00 3.80 C +ATOM 1063 O LEU A 67 46.014 -78.538 -0.003 1.00 5.54 O +ATOM 1064 CB LEU A 67 49.106 -79.375 0.725 1.00 7.18 C +ATOM 1065 CG LEU A 67 50.427 -79.229 1.483 1.00 9.67 C +ATOM 1066 CD1 LEU A 67 50.200 -79.400 2.986 1.00 8.12 C +ATOM 1067 CD2 LEU A 67 51.418 -80.288 0.989 1.00 11.66 C +ATOM 1068 H LEU A 67 46.932 -79.840 2.182 1.00 0.00 H +ATOM 1069 HA LEU A 67 48.561 -77.450 1.572 1.00 0.00 H +ATOM 1070 HB2 LEU A 67 48.720 -80.370 0.883 1.00 0.00 H +ATOM 1071 HB3 LEU A 67 49.289 -79.229 -0.332 1.00 0.00 H +ATOM 1072 HG LEU A 67 50.828 -78.257 1.286 1.00 0.00 H +ATOM 1073 HD11 LEU A 67 51.150 -79.348 3.500 1.00 0.00 H +ATOM 1074 HD12 LEU A 67 49.740 -80.358 3.175 1.00 0.00 H +ATOM 1075 HD13 LEU A 67 49.556 -78.614 3.346 1.00 0.00 H +ATOM 1076 HD21 LEU A 67 50.915 -81.237 0.888 1.00 0.00 H +ATOM 1077 HD22 LEU A 67 52.229 -80.383 1.697 1.00 0.00 H +ATOM 1078 HD23 LEU A 67 51.814 -79.988 0.030 1.00 0.00 H +ATOM 1079 N HIS A 68 47.544 -77.067 -0.762 1.00 2.94 N +ATOM 1080 CA HIS A 68 46.741 -76.636 -1.903 1.00 4.17 C +ATOM 1081 C HIS A 68 47.462 -77.006 -3.195 1.00 5.32 C +ATOM 1082 O HIS A 68 48.654 -76.733 -3.347 1.00 7.70 O +ATOM 1083 CB HIS A 68 46.534 -75.120 -1.859 1.00 5.57 C +ATOM 1084 CG HIS A 68 45.698 -74.749 -0.667 1.00 9.95 C +ATOM 1085 ND1 HIS A 68 46.265 -74.448 0.560 1.00 13.74 N +ATOM 1086 CD2 HIS A 68 44.342 -74.617 -0.497 1.00 12.79 C +ATOM 1087 CE1 HIS A 68 45.266 -74.151 1.407 1.00 14.75 C +ATOM 1088 NE2 HIS A 68 44.071 -74.239 0.816 1.00 16.30 N +ATOM 1089 H HIS A 68 48.427 -76.666 -0.632 1.00 0.00 H +ATOM 1090 HA HIS A 68 45.780 -77.133 -1.880 1.00 0.00 H +ATOM 1091 HB2 HIS A 68 47.496 -74.635 -1.780 1.00 0.00 H +ATOM 1092 HB3 HIS A 68 46.049 -74.793 -2.765 1.00 0.00 H +ATOM 1093 HD1 HIS A 68 47.222 -74.450 0.771 1.00 0.00 H +ATOM 1094 HD2 HIS A 68 43.599 -74.783 -1.263 1.00 0.00 H +ATOM 1095 HE1 HIS A 68 45.413 -73.869 2.439 1.00 0.00 H +ATOM 1096 N LEU A 69 46.737 -77.625 -4.128 1.00 5.29 N +ATOM 1097 CA LEU A 69 47.313 -78.031 -5.412 1.00 3.97 C +ATOM 1098 C LEU A 69 46.782 -77.129 -6.514 1.00 5.07 C +ATOM 1099 O LEU A 69 45.578 -76.889 -6.612 1.00 4.34 O +ATOM 1100 CB LEU A 69 46.939 -79.490 -5.734 1.00 6.08 C +ATOM 1101 CG LEU A 69 47.341 -79.894 -7.162 1.00 7.37 C +ATOM 1102 CD1 LEU A 69 48.851 -79.758 -7.362 1.00 6.87 C +ATOM 1103 CD2 LEU A 69 46.939 -81.354 -7.390 1.00 9.96 C +ATOM 1104 H LEU A 69 45.795 -77.816 -3.950 1.00 0.00 H +ATOM 1105 HA LEU A 69 48.389 -77.938 -5.376 1.00 0.00 H +ATOM 1106 HB2 LEU A 69 47.423 -80.136 -5.021 1.00 0.00 H +ATOM 1107 HB3 LEU A 69 45.870 -79.610 -5.627 1.00 0.00 H +ATOM 1108 HG LEU A 69 46.826 -79.274 -7.875 1.00 0.00 H +ATOM 1109 HD11 LEU A 69 49.130 -80.251 -8.281 1.00 0.00 H +ATOM 1110 HD12 LEU A 69 49.368 -80.219 -6.537 1.00 0.00 H +ATOM 1111 HD13 LEU A 69 49.118 -78.714 -7.422 1.00 0.00 H +ATOM 1112 HD21 LEU A 69 47.573 -81.999 -6.800 1.00 0.00 H +ATOM 1113 HD22 LEU A 69 47.051 -81.599 -8.436 1.00 0.00 H +ATOM 1114 HD23 LEU A 69 45.910 -81.494 -7.095 1.00 0.00 H +ATOM 1115 N VAL A 70 47.697 -76.645 -7.363 1.00 4.29 N +ATOM 1116 CA VAL A 70 47.367 -75.784 -8.493 1.00 6.26 C +ATOM 1117 C VAL A 70 47.830 -76.481 -9.766 1.00 9.22 C +ATOM 1118 O VAL A 70 48.899 -77.091 -9.814 1.00 9.36 O +ATOM 1119 CB VAL A 70 48.066 -74.433 -8.293 1.00 8.69 C +ATOM 1120 CG1 VAL A 70 48.362 -73.741 -9.632 1.00 9.76 C +ATOM 1121 CG2 VAL A 70 47.204 -73.512 -7.441 1.00 8.54 C +ATOM 1122 H VAL A 70 48.631 -76.882 -7.236 1.00 0.00 H +ATOM 1123 HA VAL A 70 46.299 -75.655 -8.549 1.00 0.00 H +ATOM 1124 HB VAL A 70 48.971 -74.617 -7.764 1.00 0.00 H +ATOM 1125 HG11 VAL A 70 49.151 -74.269 -10.146 1.00 0.00 H +ATOM 1126 HG12 VAL A 70 48.672 -72.722 -9.450 1.00 0.00 H +ATOM 1127 HG13 VAL A 70 47.471 -73.742 -10.242 1.00 0.00 H +ATOM 1128 HG21 VAL A 70 46.860 -74.051 -6.572 1.00 0.00 H +ATOM 1129 HG22 VAL A 70 46.360 -73.170 -8.018 1.00 0.00 H +ATOM 1130 HG23 VAL A 70 47.800 -72.667 -7.128 1.00 0.00 H +ATOM 1131 N LEU A 71 46.987 -76.392 -10.781 1.00 12.71 N +ATOM 1132 CA LEU A 71 47.249 -77.019 -12.078 1.00 16.06 C +ATOM 1133 C LEU A 71 47.777 -76.005 -13.086 1.00 18.09 C +ATOM 1134 O LEU A 71 47.197 -74.936 -13.276 1.00 19.26 O +ATOM 1135 CB LEU A 71 45.963 -77.647 -12.621 1.00 17.10 C +ATOM 1136 CG LEU A 71 45.445 -78.714 -11.648 1.00 19.37 C +ATOM 1137 CD1 LEU A 71 44.103 -79.245 -12.161 1.00 17.51 C +ATOM 1138 CD2 LEU A 71 46.453 -79.874 -11.539 1.00 19.57 C +ATOM 1139 H LEU A 71 46.157 -75.896 -10.648 1.00 0.00 H +ATOM 1140 HA LEU A 71 47.989 -77.796 -11.957 1.00 0.00 H +ATOM 1141 HB2 LEU A 71 45.214 -76.878 -12.742 1.00 0.00 H +ATOM 1142 HB3 LEU A 71 46.164 -78.105 -13.578 1.00 0.00 H +ATOM 1143 HG LEU A 71 45.302 -78.267 -10.674 1.00 0.00 H +ATOM 1144 HD11 LEU A 71 43.399 -78.430 -12.239 1.00 0.00 H +ATOM 1145 HD12 LEU A 71 43.721 -79.985 -11.473 1.00 0.00 H +ATOM 1146 HD13 LEU A 71 44.242 -79.696 -13.133 1.00 0.00 H +ATOM 1147 HD21 LEU A 71 45.941 -80.777 -11.235 1.00 0.00 H +ATOM 1148 HD22 LEU A 71 47.204 -79.631 -10.803 1.00 0.00 H +ATOM 1149 HD23 LEU A 71 46.928 -80.039 -12.496 1.00 0.00 H +ATOM 1150 N ARG A 72 48.879 -76.365 -13.735 1.00 21.47 N +ATOM 1151 CA ARG A 72 49.507 -75.512 -14.744 1.00 25.83 C +ATOM 1152 C ARG A 72 49.254 -76.084 -16.135 1.00 27.74 C +ATOM 1153 O ARG A 72 49.352 -77.292 -16.342 1.00 30.65 O +ATOM 1154 CB ARG A 72 51.013 -75.454 -14.485 1.00 28.49 C +ATOM 1155 CG ARG A 72 51.694 -74.595 -15.550 1.00 31.79 C +ATOM 1156 CD ARG A 72 53.164 -74.410 -15.177 1.00 34.05 C +ATOM 1157 NE ARG A 72 53.862 -75.690 -15.217 1.00 35.08 N +ATOM 1158 CZ ARG A 72 55.136 -75.791 -14.846 1.00 34.67 C +ATOM 1159 NH1 ARG A 72 56.088 -75.561 -15.709 1.00 35.02 N +ATOM 1160 NH2 ARG A 72 55.434 -76.120 -13.619 1.00 34.97 N +ATOM 1161 H ARG A 72 49.281 -77.236 -13.537 1.00 0.00 H +ATOM 1162 HA ARG A 72 49.100 -74.512 -14.688 1.00 0.00 H +ATOM 1163 HB2 ARG A 72 51.191 -75.024 -13.510 1.00 0.00 H +ATOM 1164 HB3 ARG A 72 51.420 -76.451 -14.517 1.00 0.00 H +ATOM 1165 HG2 ARG A 72 51.625 -75.085 -16.511 1.00 0.00 H +ATOM 1166 HG3 ARG A 72 51.213 -73.630 -15.600 1.00 0.00 H +ATOM 1167 HD2 ARG A 72 53.627 -73.730 -15.873 1.00 0.00 H +ATOM 1168 HD3 ARG A 72 53.227 -73.999 -14.180 1.00 0.00 H +ATOM 1169 HE ARG A 72 53.385 -76.490 -15.523 1.00 0.00 H +ATOM 1170 HH11 ARG A 72 55.861 -75.309 -16.649 1.00 0.00 H +ATOM 1171 HH12 ARG A 72 57.045 -75.637 -15.428 1.00 0.00 H +ATOM 1172 HH21 ARG A 72 54.705 -76.295 -12.957 1.00 0.00 H +ATOM 1173 HH22 ARG A 72 56.391 -76.196 -13.340 1.00 0.00 H +ATOM 1174 N LEU A 73 48.924 -75.212 -17.086 0.45 28.93 N +ATOM 1175 CA LEU A 73 48.655 -75.637 -18.465 0.45 30.76 C +ATOM 1176 C LEU A 73 49.520 -74.849 -19.443 0.45 32.18 C +ATOM 1177 O LEU A 73 49.790 -73.667 -19.234 0.45 32.31 O +ATOM 1178 CB LEU A 73 47.177 -75.411 -18.792 0.45 30.53 C +ATOM 1179 CG LEU A 73 46.300 -76.344 -17.941 0.45 30.16 C +ATOM 1180 CD1 LEU A 73 44.838 -75.904 -18.068 0.45 29.57 C +ATOM 1181 CD2 LEU A 73 46.435 -77.802 -18.420 0.45 29.11 C +ATOM 1182 H LEU A 73 48.858 -74.261 -16.859 1.00 0.00 H +ATOM 1183 HA LEU A 73 48.883 -76.687 -18.575 1.00 0.00 H +ATOM 1184 HB2 LEU A 73 46.919 -74.384 -18.575 1.00 0.00 H +ATOM 1185 HB3 LEU A 73 47.004 -75.608 -19.839 1.00 0.00 H +ATOM 1186 HG LEU A 73 46.607 -76.275 -16.906 1.00 0.00 H +ATOM 1187 HD11 LEU A 73 44.216 -76.542 -17.457 1.00 0.00 H +ATOM 1188 HD12 LEU A 73 44.528 -75.979 -19.100 1.00 0.00 H +ATOM 1189 HD13 LEU A 73 44.740 -74.881 -17.736 1.00 0.00 H +ATOM 1190 HD21 LEU A 73 47.312 -78.249 -17.976 1.00 0.00 H +ATOM 1191 HD22 LEU A 73 46.523 -77.830 -19.496 1.00 0.00 H +ATOM 1192 HD23 LEU A 73 45.562 -78.366 -18.121 1.00 0.00 H +ATOM 1193 N ARG A 74 49.954 -75.514 -20.515 0.45 33.82 N +ATOM 1194 CA ARG A 74 50.794 -74.871 -21.530 0.45 35.33 C +ATOM 1195 C ARG A 74 50.225 -75.123 -22.924 0.45 36.22 C +ATOM 1196 O ARG A 74 49.921 -76.260 -23.284 0.45 36.70 O +ATOM 1197 CB ARG A 74 52.222 -75.423 -21.444 0.45 36.91 C +ATOM 1198 CG ARG A 74 53.114 -74.733 -22.482 0.45 38.62 C +ATOM 1199 CD ARG A 74 54.537 -75.282 -22.379 0.45 39.75 C +ATOM 1200 NE ARG A 74 55.129 -74.912 -21.097 0.45 41.13 N +ATOM 1201 CZ ARG A 74 55.681 -73.717 -20.914 0.45 41.91 C +ATOM 1202 NH1 ARG A 74 55.648 -72.830 -21.871 0.45 42.75 N +ATOM 1203 NH2 ARG A 74 56.255 -73.430 -19.778 0.45 41.93 N +ATOM 1204 H ARG A 74 49.706 -76.455 -20.626 1.00 0.00 H +ATOM 1205 HA ARG A 74 50.822 -73.803 -21.355 1.00 0.00 H +ATOM 1206 HB2 ARG A 74 52.616 -75.243 -20.454 1.00 0.00 H +ATOM 1207 HB3 ARG A 74 52.206 -76.485 -21.637 1.00 0.00 H +ATOM 1208 HG2 ARG A 74 52.731 -74.920 -23.474 1.00 0.00 H +ATOM 1209 HG3 ARG A 74 53.127 -73.670 -22.296 1.00 0.00 H +ATOM 1210 HD2 ARG A 74 54.512 -76.358 -22.461 1.00 0.00 H +ATOM 1211 HD3 ARG A 74 55.136 -74.877 -23.183 1.00 0.00 H +ATOM 1212 HE ARG A 74 55.119 -75.556 -20.359 1.00 0.00 H +ATOM 1213 HH11 ARG A 74 55.207 -73.050 -22.742 1.00 0.00 H +ATOM 1214 HH12 ARG A 74 56.062 -71.930 -21.734 1.00 0.00 H +ATOM 1215 HH21 ARG A 74 56.281 -74.109 -19.045 1.00 0.00 H +ATOM 1216 HH22 ARG A 74 56.670 -72.530 -19.641 1.00 0.00 H +ATOM 1217 N GLY A 75 50.090 -74.053 -23.706 0.25 36.31 N +ATOM 1218 CA GLY A 75 49.562 -74.162 -25.067 0.25 36.07 C +ATOM 1219 C GLY A 75 50.698 -74.257 -26.081 0.25 36.16 C +ATOM 1220 O GLY A 75 51.868 -74.098 -25.733 0.25 36.26 O +ATOM 1221 H GLY A 75 50.353 -73.174 -23.364 1.00 0.00 H +ATOM 1222 HA2 GLY A 75 48.938 -75.042 -25.146 1.00 0.00 H +ATOM 1223 HA3 GLY A 75 48.969 -73.287 -25.287 1.00 0.00 H +ATOM 1224 N GLY A 76 50.346 -74.514 -27.338 0.25 36.05 N +ATOM 1225 CA GLY A 76 51.345 -74.626 -28.396 0.25 36.19 C +ATOM 1226 C GLY A 76 51.730 -73.251 -28.931 0.25 36.20 C +ATOM 1227 O GLY A 76 51.035 -72.762 -29.806 1.00 0.00 O +ATOM 1228 OXT GLY A 76 52.715 -72.708 -28.459 1.00 0.00 O +ATOM 1229 H GLY A 76 49.398 -74.630 -27.558 1.00 0.00 H +ATOM 1230 HA2 GLY A 76 52.226 -75.116 -28.004 1.00 0.00 H +ATOM 1231 HA3 GLY A 76 50.941 -75.217 -29.204 1.00 0.00 H +TER 1232 GLY A 76 +ENDMDL +MODEL 5 +ATOM 1 N MET A 1 53.726 -88.517 9.362 1.00 9.67 N +ATOM 2 CA MET A 1 52.381 -87.906 9.564 1.00 10.38 C +ATOM 3 C MET A 1 51.600 -87.939 8.255 1.00 9.62 C +ATOM 4 O MET A 1 52.184 -87.930 7.172 1.00 9.62 O +ATOM 5 CB MET A 1 52.547 -86.459 10.032 1.00 13.77 C +ATOM 6 CG MET A 1 53.368 -85.671 9.011 1.00 16.29 C +ATOM 7 SD MET A 1 53.795 -84.057 9.716 1.00 17.17 S +ATOM 8 CE MET A 1 53.641 -83.079 8.201 1.00 16.11 C +ATOM 9 H1 MET A 1 53.617 -89.519 9.109 1.00 0.00 H +ATOM 10 H2 MET A 1 54.277 -88.437 10.241 1.00 0.00 H +ATOM 11 H3 MET A 1 54.221 -88.020 8.595 1.00 0.00 H +ATOM 12 HA MET A 1 51.847 -88.466 10.317 1.00 0.00 H +ATOM 13 HB2 MET A 1 51.573 -86.004 10.134 1.00 0.00 H +ATOM 14 HB3 MET A 1 53.052 -86.444 10.983 1.00 0.00 H +ATOM 15 HG2 MET A 1 54.273 -86.215 8.782 1.00 0.00 H +ATOM 16 HG3 MET A 1 52.792 -85.532 8.109 1.00 0.00 H +ATOM 17 HE1 MET A 1 52.651 -83.214 7.786 1.00 0.00 H +ATOM 18 HE2 MET A 1 54.377 -83.405 7.483 1.00 0.00 H +ATOM 19 HE3 MET A 1 53.801 -82.035 8.431 1.00 0.00 H +ATOM 20 N GLN A 2 50.273 -87.975 8.361 1.00 9.27 N +ATOM 21 CA GLN A 2 49.411 -88.007 7.178 1.00 9.07 C +ATOM 22 C GLN A 2 48.888 -86.612 6.866 1.00 8.72 C +ATOM 23 O GLN A 2 48.544 -85.841 7.765 1.00 8.22 O +ATOM 24 CB GLN A 2 48.226 -88.947 7.415 1.00 14.46 C +ATOM 25 CG GLN A 2 48.711 -90.398 7.414 1.00 17.01 C +ATOM 26 CD GLN A 2 47.588 -91.326 7.863 1.00 20.10 C +ATOM 27 OE1 GLN A 2 47.711 -92.547 7.757 1.00 21.89 O +ATOM 28 NE2 GLN A 2 46.488 -90.820 8.351 1.00 19.49 N +ATOM 29 H GLN A 2 49.873 -87.991 9.256 1.00 0.00 H +ATOM 30 HA GLN A 2 49.981 -88.381 6.338 1.00 0.00 H +ATOM 31 HB2 GLN A 2 47.774 -88.718 8.369 1.00 0.00 H +ATOM 32 HB3 GLN A 2 47.497 -88.812 6.630 1.00 0.00 H +ATOM 33 HG2 GLN A 2 49.022 -90.670 6.416 1.00 0.00 H +ATOM 34 HG3 GLN A 2 49.548 -90.497 8.090 1.00 0.00 H +ATOM 35 HE21 GLN A 2 46.387 -89.849 8.428 1.00 0.00 H +ATOM 36 HE22 GLN A 2 45.764 -91.413 8.641 1.00 0.00 H +ATOM 37 N ILE A 3 48.804 -86.316 5.569 1.00 5.87 N +ATOM 38 CA ILE A 3 48.293 -85.035 5.091 1.00 5.07 C +ATOM 39 C ILE A 3 47.236 -85.287 4.018 1.00 4.01 C +ATOM 40 O ILE A 3 47.099 -86.408 3.523 1.00 4.61 O +ATOM 41 CB ILE A 3 49.430 -84.149 4.561 1.00 6.55 C +ATOM 42 CG1 ILE A 3 50.085 -84.757 3.313 1.00 4.72 C +ATOM 43 CG2 ILE A 3 50.494 -83.990 5.652 1.00 5.58 C +ATOM 44 CD1 ILE A 3 50.940 -83.682 2.639 1.00 10.83 C +ATOM 45 H ILE A 3 49.070 -86.987 4.908 1.00 0.00 H +ATOM 46 HA ILE A 3 47.811 -84.508 5.905 1.00 0.00 H +ATOM 47 HB ILE A 3 49.027 -83.174 4.320 1.00 0.00 H +ATOM 48 HG12 ILE A 3 50.710 -85.590 3.601 1.00 0.00 H +ATOM 49 HG13 ILE A 3 49.331 -85.092 2.620 1.00 0.00 H +ATOM 50 HG21 ILE A 3 50.911 -84.957 5.893 1.00 0.00 H +ATOM 51 HG22 ILE A 3 50.044 -83.563 6.536 1.00 0.00 H +ATOM 52 HG23 ILE A 3 51.279 -83.338 5.298 1.00 0.00 H +ATOM 53 HD11 ILE A 3 50.299 -82.889 2.283 1.00 0.00 H +ATOM 54 HD12 ILE A 3 51.477 -84.114 1.808 1.00 0.00 H +ATOM 55 HD13 ILE A 3 51.643 -83.280 3.355 1.00 0.00 H +ATOM 56 N PHE A 4 46.492 -84.237 3.659 1.00 4.55 N +ATOM 57 CA PHE A 4 45.446 -84.359 2.635 1.00 4.68 C +ATOM 58 C PHE A 4 45.659 -83.344 1.517 1.00 5.30 C +ATOM 59 O PHE A 4 45.967 -82.192 1.777 1.00 5.58 O +ATOM 60 CB PHE A 4 44.076 -84.116 3.272 1.00 4.83 C +ATOM 61 CG PHE A 4 43.798 -85.186 4.302 1.00 7.97 C +ATOM 62 CD1 PHE A 4 43.151 -86.368 3.923 1.00 8.34 C +ATOM 63 CD2 PHE A 4 44.185 -84.996 5.635 1.00 6.69 C +ATOM 64 CE1 PHE A 4 42.890 -87.361 4.875 1.00 10.61 C +ATOM 65 CE2 PHE A 4 43.924 -85.990 6.587 1.00 9.10 C +ATOM 66 CZ PHE A 4 43.277 -87.172 6.207 1.00 8.90 C +ATOM 67 H PHE A 4 46.664 -83.364 4.056 1.00 0.00 H +ATOM 68 HA PHE A 4 45.462 -85.353 2.214 1.00 0.00 H +ATOM 69 HB2 PHE A 4 44.065 -83.148 3.747 1.00 0.00 H +ATOM 70 HB3 PHE A 4 43.314 -84.144 2.514 1.00 0.00 H +ATOM 71 HD1 PHE A 4 42.853 -86.515 2.896 1.00 0.00 H +ATOM 72 HD2 PHE A 4 44.684 -84.084 5.928 1.00 0.00 H +ATOM 73 HE1 PHE A 4 42.391 -88.273 4.582 1.00 0.00 H +ATOM 74 HE2 PHE A 4 44.221 -85.845 7.615 1.00 0.00 H +ATOM 75 HZ PHE A 4 43.076 -87.938 6.942 1.00 0.00 H +ATOM 76 N VAL A 5 45.450 -83.774 0.268 1.00 4.44 N +ATOM 77 CA VAL A 5 45.575 -82.871 -0.885 1.00 3.87 C +ATOM 78 C VAL A 5 44.246 -82.848 -1.635 1.00 4.93 C +ATOM 79 O VAL A 5 43.754 -83.890 -2.060 1.00 6.84 O +ATOM 80 CB VAL A 5 46.685 -83.330 -1.836 1.00 2.99 C +ATOM 81 CG1 VAL A 5 46.823 -82.307 -2.972 1.00 5.28 C +ATOM 82 CG2 VAL A 5 48.018 -83.407 -1.080 1.00 9.13 C +ATOM 83 H VAL A 5 45.174 -84.700 0.116 1.00 0.00 H +ATOM 84 HA VAL A 5 45.806 -81.872 -0.542 1.00 0.00 H +ATOM 85 HB VAL A 5 46.436 -84.298 -2.245 1.00 0.00 H +ATOM 86 HG11 VAL A 5 45.974 -82.387 -3.636 1.00 0.00 H +ATOM 87 HG12 VAL A 5 47.730 -82.503 -3.526 1.00 0.00 H +ATOM 88 HG13 VAL A 5 46.863 -81.311 -2.559 1.00 0.00 H +ATOM 89 HG21 VAL A 5 48.736 -83.953 -1.673 1.00 0.00 H +ATOM 90 HG22 VAL A 5 47.869 -83.914 -0.139 1.00 0.00 H +ATOM 91 HG23 VAL A 5 48.389 -82.406 -0.896 1.00 0.00 H +ATOM 92 N LYS A 6 43.679 -81.656 -1.826 1.00 6.04 N +ATOM 93 CA LYS A 6 42.414 -81.528 -2.562 1.00 6.12 C +ATOM 94 C LYS A 6 42.677 -81.087 -4.002 1.00 6.57 C +ATOM 95 O LYS A 6 43.553 -80.260 -4.259 1.00 5.76 O +ATOM 96 CB LYS A 6 41.472 -80.520 -1.872 1.00 7.45 C +ATOM 97 CG LYS A 6 40.602 -81.243 -0.833 1.00 11.12 C +ATOM 98 CD LYS A 6 39.671 -80.239 -0.161 1.00 14.54 C +ATOM 99 CE LYS A 6 38.791 -80.958 0.864 1.00 18.84 C +ATOM 100 NZ LYS A 6 37.802 -79.998 1.432 1.00 20.55 N +ATOM 101 H LYS A 6 44.125 -80.851 -1.490 1.00 0.00 H +ATOM 102 HA LYS A 6 41.927 -82.492 -2.594 1.00 0.00 H +ATOM 103 HB2 LYS A 6 42.064 -79.766 -1.373 1.00 0.00 H +ATOM 104 HB3 LYS A 6 40.840 -80.051 -2.614 1.00 0.00 H +ATOM 105 HG2 LYS A 6 40.013 -82.003 -1.327 1.00 0.00 H +ATOM 106 HG3 LYS A 6 41.231 -81.702 -0.085 1.00 0.00 H +ATOM 107 HD2 LYS A 6 40.261 -79.485 0.336 1.00 0.00 H +ATOM 108 HD3 LYS A 6 39.048 -79.778 -0.909 1.00 0.00 H +ATOM 109 HE2 LYS A 6 38.267 -81.771 0.382 1.00 0.00 H +ATOM 110 HE3 LYS A 6 39.409 -81.350 1.658 1.00 0.00 H +ATOM 111 HZ1 LYS A 6 37.990 -79.046 1.059 1.00 0.00 H +ATOM 112 HZ2 LYS A 6 37.885 -79.988 2.469 1.00 0.00 H +ATOM 113 HZ3 LYS A 6 36.841 -80.289 1.163 1.00 0.00 H +ATOM 114 N THR A 7 41.899 -81.646 -4.942 1.00 7.41 N +ATOM 115 CA THR A 7 42.039 -81.307 -6.360 1.00 7.48 C +ATOM 116 C THR A 7 40.945 -80.340 -6.804 1.00 8.75 C +ATOM 117 O THR A 7 39.976 -80.070 -6.094 1.00 8.58 O +ATOM 118 CB THR A 7 41.967 -82.562 -7.230 1.00 9.61 C +ATOM 119 OG1 THR A 7 40.642 -83.072 -7.234 1.00 11.78 O +ATOM 120 CG2 THR A 7 42.932 -83.629 -6.714 1.00 9.17 C +ATOM 121 H THR A 7 41.217 -82.291 -4.673 1.00 0.00 H +ATOM 122 HA THR A 7 43.004 -80.840 -6.506 1.00 0.00 H +ATOM 123 HB THR A 7 42.261 -82.308 -8.239 1.00 0.00 H +ATOM 124 HG1 THR A 7 40.464 -83.428 -8.107 1.00 0.00 H +ATOM 125 HG21 THR A 7 43.920 -83.204 -6.618 1.00 0.00 H +ATOM 126 HG22 THR A 7 42.962 -84.455 -7.409 1.00 0.00 H +ATOM 127 HG23 THR A 7 42.596 -83.981 -5.750 1.00 0.00 H +ATOM 128 N LEU A 8 41.150 -79.850 -8.001 1.00 9.84 N +ATOM 129 CA LEU A 8 40.213 -78.909 -8.612 1.00 14.15 C +ATOM 130 C LEU A 8 38.863 -79.569 -8.877 1.00 17.37 C +ATOM 131 O LEU A 8 37.857 -78.878 -9.039 1.00 17.01 O +ATOM 132 CB LEU A 8 40.766 -78.398 -9.946 1.00 16.63 C +ATOM 133 CG LEU A 8 42.123 -77.727 -9.736 1.00 18.88 C +ATOM 134 CD1 LEU A 8 42.653 -77.237 -11.087 1.00 19.31 C +ATOM 135 CD2 LEU A 8 41.989 -76.535 -8.769 1.00 18.59 C +ATOM 136 H LEU A 8 41.968 -80.120 -8.507 1.00 0.00 H +ATOM 137 HA LEU A 8 40.065 -78.073 -7.948 1.00 0.00 H +ATOM 138 HB2 LEU A 8 40.880 -79.229 -10.627 1.00 0.00 H +ATOM 139 HB3 LEU A 8 40.076 -77.683 -10.368 1.00 0.00 H +ATOM 140 HG LEU A 8 42.808 -78.450 -9.328 1.00 0.00 H +ATOM 141 HD11 LEU A 8 43.558 -76.668 -10.934 1.00 0.00 H +ATOM 142 HD12 LEU A 8 41.910 -76.611 -11.560 1.00 0.00 H +ATOM 143 HD13 LEU A 8 42.864 -78.086 -11.720 1.00 0.00 H +ATOM 144 HD21 LEU A 8 41.040 -76.042 -8.927 1.00 0.00 H +ATOM 145 HD22 LEU A 8 42.792 -75.832 -8.942 1.00 0.00 H +ATOM 146 HD23 LEU A 8 42.044 -76.891 -7.751 1.00 0.00 H +ATOM 147 N THR A 9 38.837 -80.904 -8.953 1.00 18.33 N +ATOM 148 CA THR A 9 37.585 -81.615 -9.239 1.00 19.24 C +ATOM 149 C THR A 9 36.857 -82.048 -7.970 1.00 19.48 C +ATOM 150 O THR A 9 35.842 -82.742 -8.035 1.00 23.14 O +ATOM 151 CB THR A 9 37.825 -82.809 -10.167 1.00 18.97 C +ATOM 152 OG1 THR A 9 38.580 -83.793 -9.474 1.00 20.24 O +ATOM 153 CG2 THR A 9 38.597 -82.361 -11.407 1.00 19.70 C +ATOM 154 H THR A 9 39.664 -81.414 -8.832 1.00 0.00 H +ATOM 155 HA THR A 9 36.907 -80.926 -9.724 1.00 0.00 H +ATOM 156 HB THR A 9 36.877 -83.230 -10.464 1.00 0.00 H +ATOM 157 HG1 THR A 9 38.030 -84.574 -9.376 1.00 0.00 H +ATOM 158 HG21 THR A 9 38.730 -83.202 -12.070 1.00 0.00 H +ATOM 159 HG22 THR A 9 39.564 -81.981 -11.110 1.00 0.00 H +ATOM 160 HG23 THR A 9 38.045 -81.584 -11.914 1.00 0.00 H +ATOM 161 N GLY A 10 37.352 -81.601 -6.817 1.00 19.43 N +ATOM 162 CA GLY A 10 36.705 -81.916 -5.545 1.00 18.74 C +ATOM 163 C GLY A 10 37.155 -83.247 -4.956 1.00 17.62 C +ATOM 164 O GLY A 10 36.516 -83.791 -4.055 1.00 19.74 O +ATOM 165 H GLY A 10 38.145 -81.025 -6.823 1.00 0.00 H +ATOM 166 HA2 GLY A 10 36.937 -81.139 -4.831 1.00 0.00 H +ATOM 167 HA3 GLY A 10 35.635 -81.944 -5.697 1.00 0.00 H +ATOM 168 N LYS A 11 38.266 -83.760 -5.475 1.00 13.56 N +ATOM 169 CA LYS A 11 38.795 -85.033 -4.986 1.00 11.91 C +ATOM 170 C LYS A 11 39.770 -84.789 -3.838 1.00 10.18 C +ATOM 171 O LYS A 11 40.569 -83.861 -3.905 1.00 9.10 O +ATOM 172 CB LYS A 11 39.548 -85.766 -6.100 1.00 13.43 C +ATOM 173 CG LYS A 11 39.884 -87.192 -5.665 1.00 16.69 C +ATOM 174 CD LYS A 11 40.410 -87.974 -6.875 1.00 17.92 C +ATOM 175 CE LYS A 11 41.698 -87.322 -7.406 1.00 20.81 C +ATOM 176 NZ LYS A 11 41.346 -86.278 -8.411 1.00 21.93 N +ATOM 177 H LYS A 11 38.748 -83.278 -6.181 1.00 0.00 H +ATOM 178 HA LYS A 11 37.972 -85.653 -4.656 1.00 0.00 H +ATOM 179 HB2 LYS A 11 38.939 -85.791 -6.991 1.00 0.00 H +ATOM 180 HB3 LYS A 11 40.464 -85.237 -6.318 1.00 0.00 H +ATOM 181 HG2 LYS A 11 40.637 -87.167 -4.891 1.00 0.00 H +ATOM 182 HG3 LYS A 11 38.995 -87.675 -5.287 1.00 0.00 H +ATOM 183 HD2 LYS A 11 40.615 -88.993 -6.580 1.00 0.00 H +ATOM 184 HD3 LYS A 11 39.663 -87.969 -7.655 1.00 0.00 H +ATOM 185 HE2 LYS A 11 42.248 -86.868 -6.593 1.00 0.00 H +ATOM 186 HE3 LYS A 11 42.315 -88.075 -7.877 1.00 0.00 H +ATOM 187 HZ1 LYS A 11 41.494 -85.335 -7.999 1.00 0.00 H +ATOM 188 HZ2 LYS A 11 40.348 -86.384 -8.685 1.00 0.00 H +ATOM 189 HZ3 LYS A 11 41.950 -86.386 -9.250 1.00 0.00 H +ATOM 190 N THR A 12 39.738 -85.639 -2.804 1.00 9.63 N +ATOM 191 CA THR A 12 40.680 -85.488 -1.680 1.00 9.85 C +ATOM 192 C THR A 12 41.596 -86.708 -1.646 1.00 11.66 C +ATOM 193 O THR A 12 41.118 -87.841 -1.594 1.00 12.33 O +ATOM 194 CB THR A 12 39.938 -85.358 -0.345 1.00 10.85 C +ATOM 195 OG1 THR A 12 39.093 -84.216 -0.384 1.00 10.91 O +ATOM 196 CG2 THR A 12 40.968 -85.180 0.775 1.00 9.63 C +ATOM 197 H THR A 12 39.101 -86.383 -2.805 1.00 0.00 H +ATOM 198 HA THR A 12 41.282 -84.600 -1.841 1.00 0.00 H +ATOM 199 HB THR A 12 39.352 -86.244 -0.161 1.00 0.00 H +ATOM 200 HG1 THR A 12 38.740 -84.077 0.498 1.00 0.00 H +ATOM 201 HG21 THR A 12 41.637 -84.368 0.528 1.00 0.00 H +ATOM 202 HG22 THR A 12 41.537 -86.091 0.890 1.00 0.00 H +ATOM 203 HG23 THR A 12 40.459 -84.956 1.701 1.00 0.00 H +ATOM 204 N ILE A 13 42.912 -86.480 -1.652 1.00 10.42 N +ATOM 205 CA ILE A 13 43.878 -87.584 -1.596 1.00 11.84 C +ATOM 206 C ILE A 13 44.598 -87.576 -0.251 1.00 10.55 C +ATOM 207 O ILE A 13 44.989 -86.521 0.244 1.00 11.92 O +ATOM 208 CB ILE A 13 44.941 -87.474 -2.707 1.00 14.86 C +ATOM 209 CG1 ILE A 13 44.278 -86.977 -3.994 1.00 14.87 C +ATOM 210 CG2 ILE A 13 45.577 -88.846 -2.954 1.00 17.08 C +ATOM 211 CD1 ILE A 13 45.264 -87.060 -5.163 1.00 16.46 C +ATOM 212 H ILE A 13 43.239 -85.556 -1.685 1.00 0.00 H +ATOM 213 HA ILE A 13 43.355 -88.528 -1.691 1.00 0.00 H +ATOM 214 HB ILE A 13 45.711 -86.773 -2.409 1.00 0.00 H +ATOM 215 HG12 ILE A 13 43.412 -87.582 -4.210 1.00 0.00 H +ATOM 216 HG13 ILE A 13 43.976 -85.948 -3.862 1.00 0.00 H +ATOM 217 HG21 ILE A 13 44.885 -89.470 -3.500 1.00 0.00 H +ATOM 218 HG22 ILE A 13 45.810 -89.311 -2.007 1.00 0.00 H +ATOM 219 HG23 ILE A 13 46.483 -88.725 -3.528 1.00 0.00 H +ATOM 220 HD11 ILE A 13 44.886 -86.485 -5.994 1.00 0.00 H +ATOM 221 HD12 ILE A 13 45.382 -88.092 -5.461 1.00 0.00 H +ATOM 222 HD13 ILE A 13 46.221 -86.665 -4.856 1.00 0.00 H +ATOM 223 N THR A 14 44.795 -88.766 0.321 1.00 9.39 N +ATOM 224 CA THR A 14 45.501 -88.889 1.596 1.00 9.63 C +ATOM 225 C THR A 14 46.916 -89.372 1.318 1.00 11.20 C +ATOM 226 O THR A 14 47.110 -90.331 0.571 1.00 11.63 O +ATOM 227 CB THR A 14 44.786 -89.888 2.509 1.00 10.38 C +ATOM 228 OG1 THR A 14 43.461 -89.440 2.755 1.00 16.30 O +ATOM 229 CG2 THR A 14 45.543 -90.000 3.833 1.00 11.66 C +ATOM 230 H THR A 14 44.479 -89.577 -0.115 1.00 0.00 H +ATOM 231 HA THR A 14 45.543 -87.925 2.086 1.00 0.00 H +ATOM 232 HB THR A 14 44.758 -90.856 2.033 1.00 0.00 H +ATOM 233 HG1 THR A 14 43.421 -88.503 2.549 1.00 0.00 H +ATOM 234 HG21 THR A 14 46.458 -90.553 3.680 1.00 0.00 H +ATOM 235 HG22 THR A 14 44.929 -90.515 4.557 1.00 0.00 H +ATOM 236 HG23 THR A 14 45.777 -89.011 4.199 1.00 0.00 H +ATOM 237 N LEU A 15 47.907 -88.700 1.903 1.00 8.29 N +ATOM 238 CA LEU A 15 49.310 -89.070 1.686 1.00 9.03 C +ATOM 239 C LEU A 15 50.020 -89.278 3.016 1.00 8.59 C +ATOM 240 O LEU A 15 49.738 -88.586 3.993 1.00 7.79 O +ATOM 241 CB LEU A 15 50.021 -87.949 0.922 1.00 11.08 C +ATOM 242 CG LEU A 15 49.337 -87.710 -0.430 1.00 15.79 C +ATOM 243 CD1 LEU A 15 49.940 -86.460 -1.077 1.00 15.88 C +ATOM 244 CD2 LEU A 15 49.543 -88.921 -1.358 1.00 15.27 C +ATOM 245 H LEU A 15 47.697 -87.940 2.484 1.00 0.00 H +ATOM 246 HA LEU A 15 49.365 -89.978 1.104 1.00 0.00 H +ATOM 247 HB2 LEU A 15 49.983 -87.042 1.506 1.00 0.00 H +ATOM 248 HB3 LEU A 15 51.052 -88.225 0.759 1.00 0.00 H +ATOM 249 HG LEU A 15 48.280 -87.551 -0.271 1.00 0.00 H +ATOM 250 HD11 LEU A 15 49.397 -86.223 -1.980 1.00 0.00 H +ATOM 251 HD12 LEU A 15 50.977 -86.643 -1.318 1.00 0.00 H +ATOM 252 HD13 LEU A 15 49.872 -85.630 -0.389 1.00 0.00 H +ATOM 253 HD21 LEU A 15 50.537 -89.322 -1.222 1.00 0.00 H +ATOM 254 HD22 LEU A 15 49.419 -88.615 -2.387 1.00 0.00 H +ATOM 255 HD23 LEU A 15 48.813 -89.681 -1.125 1.00 0.00 H +ATOM 256 N GLU A 16 50.996 -90.184 3.029 1.00 11.04 N +ATOM 257 CA GLU A 16 51.806 -90.415 4.224 1.00 11.50 C +ATOM 258 C GLU A 16 53.137 -89.722 3.968 1.00 10.13 C +ATOM 259 O GLU A 16 53.809 -90.006 2.977 1.00 9.83 O +ATOM 260 CB GLU A 16 52.009 -91.913 4.468 1.00 17.22 C +ATOM 261 CG GLU A 16 52.860 -92.118 5.725 1.00 23.33 C +ATOM 262 CD GLU A 16 53.066 -93.607 5.977 1.00 26.99 C +ATOM 263 OE1 GLU A 16 52.683 -94.391 5.124 1.00 28.86 O +ATOM 264 OE2 GLU A 16 53.602 -93.943 7.020 1.00 28.90 O +ATOM 265 H GLU A 16 51.211 -90.667 2.203 1.00 0.00 H +ATOM 266 HA GLU A 16 51.323 -89.955 5.078 1.00 0.00 H +ATOM 267 HB2 GLU A 16 51.049 -92.390 4.600 1.00 0.00 H +ATOM 268 HB3 GLU A 16 52.515 -92.349 3.620 1.00 0.00 H +ATOM 269 HG2 GLU A 16 53.820 -91.642 5.590 1.00 0.00 H +ATOM 270 HG3 GLU A 16 52.358 -91.678 6.573 1.00 0.00 H +ATOM 271 N VAL A 17 53.506 -88.793 4.843 1.00 8.99 N +ATOM 272 CA VAL A 17 54.750 -88.042 4.675 1.00 8.85 C +ATOM 273 C VAL A 17 55.456 -87.839 6.009 1.00 8.04 C +ATOM 274 O VAL A 17 54.881 -88.046 7.077 1.00 8.99 O +ATOM 275 CB VAL A 17 54.436 -86.665 4.088 1.00 9.78 C +ATOM 276 CG1 VAL A 17 53.803 -86.811 2.703 1.00 12.05 C +ATOM 277 CG2 VAL A 17 53.466 -85.938 5.024 1.00 10.54 C +ATOM 278 H VAL A 17 52.935 -88.606 5.617 1.00 0.00 H +ATOM 279 HA VAL A 17 55.410 -88.569 3.994 1.00 0.00 H +ATOM 280 HB VAL A 17 55.350 -86.095 4.005 1.00 0.00 H +ATOM 281 HG11 VAL A 17 52.893 -87.388 2.782 1.00 0.00 H +ATOM 282 HG12 VAL A 17 54.492 -87.315 2.043 1.00 0.00 H +ATOM 283 HG13 VAL A 17 53.575 -85.833 2.306 1.00 0.00 H +ATOM 284 HG21 VAL A 17 52.630 -86.584 5.250 1.00 0.00 H +ATOM 285 HG22 VAL A 17 53.106 -85.041 4.543 1.00 0.00 H +ATOM 286 HG23 VAL A 17 53.976 -85.676 5.940 1.00 0.00 H +ATOM 287 N GLU A 18 56.699 -87.371 5.921 1.00 7.29 N +ATOM 288 CA GLU A 18 57.499 -87.060 7.109 1.00 7.08 C +ATOM 289 C GLU A 18 57.792 -85.556 7.082 1.00 6.45 C +ATOM 290 O GLU A 18 57.878 -84.985 5.995 1.00 5.28 O +ATOM 291 CB GLU A 18 58.812 -87.855 7.107 1.00 10.28 C +ATOM 292 CG GLU A 18 58.524 -89.360 7.211 1.00 12.65 C +ATOM 293 CD GLU A 18 58.126 -89.905 5.841 1.00 14.15 C +ATOM 294 OE1 GLU A 18 59.014 -90.309 5.108 1.00 18.17 O +ATOM 295 OE2 GLU A 18 56.945 -89.911 5.543 1.00 14.33 O +ATOM 296 H GLU A 18 57.077 -87.192 5.031 1.00 0.00 H +ATOM 297 HA GLU A 18 56.925 -87.306 7.985 1.00 0.00 H +ATOM 298 HB2 GLU A 18 59.365 -87.660 6.196 1.00 0.00 H +ATOM 299 HB3 GLU A 18 59.414 -87.539 7.945 1.00 0.00 H +ATOM 300 HG2 GLU A 18 59.416 -89.877 7.529 1.00 0.00 H +ATOM 301 HG3 GLU A 18 57.705 -89.521 7.899 1.00 0.00 H +ATOM 302 N PRO A 19 57.935 -84.873 8.202 1.00 7.24 N +ATOM 303 CA PRO A 19 58.198 -83.415 8.159 1.00 7.07 C +ATOM 304 C PRO A 19 59.452 -83.062 7.361 1.00 6.65 C +ATOM 305 O PRO A 19 59.580 -81.946 6.856 1.00 6.37 O +ATOM 306 CB PRO A 19 58.327 -82.966 9.628 1.00 7.61 C +ATOM 307 CG PRO A 19 57.687 -84.077 10.413 1.00 8.16 C +ATOM 308 CD PRO A 19 57.868 -85.364 9.589 1.00 7.49 C +ATOM 309 HA PRO A 19 57.343 -82.914 7.723 1.00 0.00 H +ATOM 310 HB2 PRO A 19 59.370 -82.861 9.905 1.00 0.00 H +ATOM 311 HB3 PRO A 19 57.799 -82.037 9.796 1.00 0.00 H +ATOM 312 HG2 PRO A 19 58.151 -84.187 11.385 1.00 0.00 H +ATOM 313 HG3 PRO A 19 56.630 -83.882 10.531 1.00 0.00 H +ATOM 314 HD2 PRO A 19 58.793 -85.869 9.837 1.00 0.00 H +ATOM 315 HD3 PRO A 19 57.020 -86.011 9.716 1.00 0.00 H +ATOM 316 N SER A 20 60.382 -84.012 7.269 1.00 6.80 N +ATOM 317 CA SER A 20 61.632 -83.785 6.550 1.00 6.28 C +ATOM 318 C SER A 20 61.485 -84.069 5.060 1.00 8.45 C +ATOM 319 O SER A 20 62.432 -83.875 4.298 1.00 7.26 O +ATOM 320 CB SER A 20 62.742 -84.655 7.134 1.00 8.57 C +ATOM 321 OG SER A 20 64.002 -84.076 6.822 1.00 11.13 O +ATOM 322 H SER A 20 60.231 -84.877 7.706 1.00 0.00 H +ATOM 323 HA SER A 20 61.917 -82.749 6.671 1.00 0.00 H +ATOM 324 HB2 SER A 20 62.632 -84.701 8.202 1.00 0.00 H +ATOM 325 HB3 SER A 20 62.681 -85.651 6.720 1.00 0.00 H +ATOM 326 HG SER A 20 64.028 -83.196 7.204 1.00 0.00 H +ATOM 327 N ASP A 21 60.302 -84.502 4.629 1.00 7.50 N +ATOM 328 CA ASP A 21 60.090 -84.762 3.213 1.00 7.70 C +ATOM 329 C ASP A 21 60.083 -83.429 2.496 1.00 7.08 C +ATOM 330 O ASP A 21 59.569 -82.419 2.998 1.00 8.11 O +ATOM 331 CB ASP A 21 58.755 -85.482 2.994 1.00 11.00 C +ATOM 332 CG ASP A 21 58.883 -86.961 3.348 1.00 15.32 C +ATOM 333 OD1 ASP A 21 59.999 -87.453 3.378 1.00 18.03 O +ATOM 334 OD2 ASP A 21 57.860 -87.582 3.584 1.00 14.36 O +ATOM 335 H ASP A 21 59.549 -84.606 5.248 1.00 0.00 H +ATOM 336 HA ASP A 21 60.896 -85.374 2.838 1.00 0.00 H +ATOM 337 HB2 ASP A 21 58.003 -85.033 3.627 1.00 0.00 H +ATOM 338 HB3 ASP A 21 58.459 -85.382 1.960 1.00 0.00 H +ATOM 339 N THR A 22 60.637 -83.460 1.287 1.00 5.37 N +ATOM 340 CA THR A 22 60.685 -82.286 0.443 1.00 6.01 C +ATOM 341 C THR A 22 59.400 -82.174 -0.361 1.00 8.01 C +ATOM 342 O THR A 22 58.719 -83.165 -0.606 1.00 8.11 O +ATOM 343 CB THR A 22 61.858 -82.357 -0.529 1.00 8.92 C +ATOM 344 OG1 THR A 22 61.690 -83.471 -1.393 1.00 10.22 O +ATOM 345 CG2 THR A 22 63.187 -82.484 0.220 1.00 9.65 C +ATOM 346 H THR A 22 61.005 -84.303 0.950 1.00 0.00 H +ATOM 347 HA THR A 22 60.799 -81.415 1.051 1.00 0.00 H +ATOM 348 HB THR A 22 61.872 -81.450 -1.112 1.00 0.00 H +ATOM 349 HG1 THR A 22 62.136 -84.224 -0.997 1.00 0.00 H +ATOM 350 HG21 THR A 22 63.966 -82.767 -0.473 1.00 0.00 H +ATOM 351 HG22 THR A 22 63.097 -83.238 0.988 1.00 0.00 H +ATOM 352 HG23 THR A 22 63.437 -81.536 0.674 1.00 0.00 H +ATOM 353 N ILE A 23 59.097 -80.963 -0.789 1.00 8.32 N +ATOM 354 CA ILE A 23 57.914 -80.710 -1.600 1.00 9.92 C +ATOM 355 C ILE A 23 58.020 -81.499 -2.906 1.00 10.01 C +ATOM 356 O ILE A 23 57.037 -82.069 -3.372 1.00 8.71 O +ATOM 357 CB ILE A 23 57.796 -79.205 -1.850 1.00 10.78 C +ATOM 358 CG1 ILE A 23 57.524 -78.465 -0.527 1.00 11.38 C +ATOM 359 CG2 ILE A 23 56.690 -78.916 -2.867 1.00 10.90 C +ATOM 360 CD1 ILE A 23 56.240 -78.959 0.142 1.00 12.30 C +ATOM 361 H ILE A 23 59.694 -80.214 -0.559 1.00 0.00 H +ATOM 362 HA ILE A 23 57.035 -81.057 -1.084 1.00 0.00 H +ATOM 363 HB ILE A 23 58.729 -78.858 -2.245 1.00 0.00 H +ATOM 364 HG12 ILE A 23 58.356 -78.635 0.132 1.00 0.00 H +ATOM 365 HG13 ILE A 23 57.439 -77.407 -0.712 1.00 0.00 H +ATOM 366 HG21 ILE A 23 56.990 -79.283 -3.838 1.00 0.00 H +ATOM 367 HG22 ILE A 23 56.520 -77.851 -2.921 1.00 0.00 H +ATOM 368 HG23 ILE A 23 55.781 -79.412 -2.560 1.00 0.00 H +ATOM 369 HD11 ILE A 23 55.511 -79.231 -0.605 1.00 0.00 H +ATOM 370 HD12 ILE A 23 55.840 -78.174 0.767 1.00 0.00 H +ATOM 371 HD13 ILE A 23 56.470 -79.817 0.750 1.00 0.00 H +ATOM 372 N GLU A 24 59.224 -81.554 -3.476 1.00 9.54 N +ATOM 373 CA GLU A 24 59.442 -82.318 -4.706 1.00 11.81 C +ATOM 374 C GLU A 24 59.100 -83.780 -4.446 1.00 11.14 C +ATOM 375 O GLU A 24 58.538 -84.457 -5.303 1.00 10.62 O +ATOM 376 CB GLU A 24 60.900 -82.196 -5.156 1.00 19.24 C +ATOM 377 CG GLU A 24 61.107 -82.951 -6.472 1.00 27.76 C +ATOM 378 CD GLU A 24 62.560 -82.827 -6.917 1.00 32.92 C +ATOM 379 OE1 GLU A 24 63.278 -82.044 -6.317 1.00 34.80 O +ATOM 380 OE2 GLU A 24 62.933 -83.514 -7.854 1.00 36.51 O +ATOM 381 H GLU A 24 59.981 -81.101 -3.049 1.00 0.00 H +ATOM 382 HA GLU A 24 58.784 -81.935 -5.472 1.00 0.00 H +ATOM 383 HB2 GLU A 24 61.148 -81.156 -5.293 1.00 0.00 H +ATOM 384 HB3 GLU A 24 61.543 -82.619 -4.399 1.00 0.00 H +ATOM 385 HG2 GLU A 24 60.866 -83.994 -6.331 1.00 0.00 H +ATOM 386 HG3 GLU A 24 60.463 -82.533 -7.231 1.00 0.00 H +ATOM 387 N ASN A 25 59.444 -84.259 -3.256 1.00 9.43 N +ATOM 388 CA ASN A 25 59.156 -85.646 -2.908 1.00 10.96 C +ATOM 389 C ASN A 25 57.645 -85.840 -2.820 1.00 9.68 C +ATOM 390 O ASN A 25 57.113 -86.838 -3.301 1.00 9.33 O +ATOM 391 CB ASN A 25 59.813 -86.017 -1.578 1.00 16.78 C +ATOM 392 CG ASN A 25 59.712 -87.521 -1.354 1.00 22.31 C +ATOM 393 OD1 ASN A 25 60.332 -88.301 -2.078 1.00 25.66 O +ATOM 394 ND2 ASN A 25 58.957 -87.977 -0.396 1.00 24.70 N +ATOM 395 H ASN A 25 59.896 -83.672 -2.605 1.00 0.00 H +ATOM 396 HA ASN A 25 59.538 -86.286 -3.688 1.00 0.00 H +ATOM 397 HB2 ASN A 25 60.853 -85.726 -1.598 1.00 0.00 H +ATOM 398 HB3 ASN A 25 59.311 -85.502 -0.773 1.00 0.00 H +ATOM 399 HD21 ASN A 25 58.459 -87.354 0.172 1.00 0.00 H +ATOM 400 HD22 ASN A 25 58.885 -88.943 -0.245 1.00 0.00 H +ATOM 401 N VAL A 26 56.957 -84.873 -2.217 1.00 6.52 N +ATOM 402 CA VAL A 26 55.506 -84.952 -2.099 1.00 5.53 C +ATOM 403 C VAL A 26 54.883 -84.984 -3.492 1.00 4.42 C +ATOM 404 O VAL A 26 53.962 -85.764 -3.743 1.00 3.40 O +ATOM 405 CB VAL A 26 54.950 -83.780 -1.290 1.00 3.86 C +ATOM 406 CG1 VAL A 26 53.420 -83.793 -1.344 1.00 7.25 C +ATOM 407 CG2 VAL A 26 55.421 -83.887 0.162 1.00 8.12 C +ATOM 408 H VAL A 26 57.432 -84.091 -1.862 1.00 0.00 H +ATOM 409 HA VAL A 26 55.233 -85.887 -1.635 1.00 0.00 H +ATOM 410 HB VAL A 26 55.311 -82.853 -1.714 1.00 0.00 H +ATOM 411 HG11 VAL A 26 53.091 -83.437 -2.310 1.00 0.00 H +ATOM 412 HG12 VAL A 26 53.026 -83.149 -0.571 1.00 0.00 H +ATOM 413 HG13 VAL A 26 53.062 -84.800 -1.190 1.00 0.00 H +ATOM 414 HG21 VAL A 26 56.474 -84.125 0.182 1.00 0.00 H +ATOM 415 HG22 VAL A 26 54.866 -84.666 0.664 1.00 0.00 H +ATOM 416 HG23 VAL A 26 55.255 -82.947 0.663 1.00 0.00 H +ATOM 417 N LYS A 27 55.392 -84.152 -4.414 1.00 2.64 N +ATOM 418 CA LYS A 27 54.873 -84.131 -5.775 1.00 4.14 C +ATOM 419 C LYS A 27 55.051 -85.510 -6.397 1.00 5.58 C +ATOM 420 O LYS A 27 54.187 -85.991 -7.125 1.00 4.11 O +ATOM 421 CB LYS A 27 55.658 -83.161 -6.660 1.00 3.97 C +ATOM 422 CG LYS A 27 55.545 -81.694 -6.198 1.00 7.45 C +ATOM 423 CD LYS A 27 55.619 -80.791 -7.448 1.00 9.02 C +ATOM 424 CE LYS A 27 55.786 -79.308 -7.052 1.00 12.90 C +ATOM 425 NZ LYS A 27 56.640 -78.625 -8.064 1.00 15.47 N +ATOM 426 H LYS A 27 56.129 -83.555 -4.180 1.00 0.00 H +ATOM 427 HA LYS A 27 53.829 -83.860 -5.770 1.00 0.00 H +ATOM 428 HB2 LYS A 27 56.699 -83.451 -6.657 1.00 0.00 H +ATOM 429 HB3 LYS A 27 55.276 -83.253 -7.668 1.00 0.00 H +ATOM 430 HG2 LYS A 27 54.609 -81.493 -5.703 1.00 0.00 H +ATOM 431 HG3 LYS A 27 56.392 -81.411 -5.588 1.00 0.00 H +ATOM 432 HD2 LYS A 27 56.465 -81.090 -8.048 1.00 0.00 H +ATOM 433 HD3 LYS A 27 54.718 -80.910 -8.025 1.00 0.00 H +ATOM 434 HE2 LYS A 27 54.817 -78.830 -7.027 1.00 0.00 H +ATOM 435 HE3 LYS A 27 56.251 -79.229 -6.079 1.00 0.00 H +ATOM 436 HZ1 LYS A 27 56.263 -78.806 -9.015 1.00 0.00 H +ATOM 437 HZ2 LYS A 27 57.612 -78.990 -8.000 1.00 0.00 H +ATOM 438 HZ3 LYS A 27 56.640 -77.601 -7.883 1.00 0.00 H +ATOM 439 N ALA A 28 56.197 -86.127 -6.118 1.00 6.61 N +ATOM 440 CA ALA A 28 56.499 -87.438 -6.672 1.00 7.74 C +ATOM 441 C ALA A 28 55.490 -88.472 -6.186 1.00 9.17 C +ATOM 442 O ALA A 28 55.060 -89.334 -6.952 1.00 11.45 O +ATOM 443 CB ALA A 28 57.925 -87.866 -6.315 1.00 7.68 C +ATOM 444 H ALA A 28 56.856 -85.685 -5.543 1.00 0.00 H +ATOM 445 HA ALA A 28 56.422 -87.370 -7.747 1.00 0.00 H +ATOM 446 HB1 ALA A 28 58.043 -88.922 -6.506 1.00 0.00 H +ATOM 447 HB2 ALA A 28 58.110 -87.666 -5.270 1.00 0.00 H +ATOM 448 HB3 ALA A 28 58.629 -87.311 -6.918 1.00 0.00 H +ATOM 449 N LYS A 29 55.089 -88.368 -4.926 1.00 8.96 N +ATOM 450 CA LYS A 29 54.100 -89.292 -4.388 1.00 7.90 C +ATOM 451 C LYS A 29 52.763 -89.097 -5.102 1.00 6.92 C +ATOM 452 O LYS A 29 52.079 -90.064 -5.424 1.00 6.87 O +ATOM 453 CB LYS A 29 53.891 -89.070 -2.885 1.00 10.28 C +ATOM 454 CG LYS A 29 55.120 -89.516 -2.091 1.00 14.94 C +ATOM 455 CD LYS A 29 54.857 -89.271 -0.600 1.00 19.69 C +ATOM 456 CE LYS A 29 56.066 -89.706 0.230 1.00 22.63 C +ATOM 457 NZ LYS A 29 55.912 -89.212 1.627 1.00 24.98 N +ATOM 458 H LYS A 29 55.440 -87.643 -4.365 1.00 0.00 H +ATOM 459 HA LYS A 29 54.439 -90.303 -4.555 1.00 0.00 H +ATOM 460 HB2 LYS A 29 53.713 -88.020 -2.704 1.00 0.00 H +ATOM 461 HB3 LYS A 29 53.031 -89.636 -2.558 1.00 0.00 H +ATOM 462 HG2 LYS A 29 55.300 -90.568 -2.262 1.00 0.00 H +ATOM 463 HG3 LYS A 29 55.981 -88.944 -2.402 1.00 0.00 H +ATOM 464 HD2 LYS A 29 54.671 -88.219 -0.437 1.00 0.00 H +ATOM 465 HD3 LYS A 29 53.991 -89.839 -0.293 1.00 0.00 H +ATOM 466 HE2 LYS A 29 56.129 -90.783 0.238 1.00 0.00 H +ATOM 467 HE3 LYS A 29 56.965 -89.296 -0.199 1.00 0.00 H +ATOM 468 HZ1 LYS A 29 54.927 -89.339 1.933 1.00 0.00 H +ATOM 469 HZ2 LYS A 29 56.162 -88.203 1.666 1.00 0.00 H +ATOM 470 HZ3 LYS A 29 56.541 -89.750 2.257 1.00 0.00 H +ATOM 471 N ILE A 30 52.420 -87.833 -5.391 1.00 4.57 N +ATOM 472 CA ILE A 30 51.184 -87.516 -6.111 1.00 5.58 C +ATOM 473 C ILE A 30 51.255 -88.087 -7.533 1.00 7.26 C +ATOM 474 O ILE A 30 50.268 -88.612 -8.038 1.00 9.46 O +ATOM 475 CB ILE A 30 50.946 -85.998 -6.121 1.00 5.36 C +ATOM 476 CG1 ILE A 30 50.584 -85.573 -4.686 1.00 2.94 C +ATOM 477 CG2 ILE A 30 49.793 -85.649 -7.081 1.00 2.78 C +ATOM 478 CD1 ILE A 30 50.235 -84.086 -4.634 1.00 2.00 C +ATOM 479 H ILE A 30 53.020 -87.103 -5.129 1.00 0.00 H +ATOM 480 HA ILE A 30 50.345 -87.994 -5.619 1.00 0.00 H +ATOM 481 HB ILE A 30 51.848 -85.492 -6.431 1.00 0.00 H +ATOM 482 HG12 ILE A 30 49.732 -86.146 -4.349 1.00 0.00 H +ATOM 483 HG13 ILE A 30 51.429 -85.765 -4.043 1.00 0.00 H +ATOM 484 HG21 ILE A 30 48.910 -86.204 -6.799 1.00 0.00 H +ATOM 485 HG22 ILE A 30 50.070 -85.904 -8.093 1.00 0.00 H +ATOM 486 HG23 ILE A 30 49.582 -84.593 -7.034 1.00 0.00 H +ATOM 487 HD11 ILE A 30 50.300 -83.738 -3.614 1.00 0.00 H +ATOM 488 HD12 ILE A 30 49.226 -83.944 -4.999 1.00 0.00 H +ATOM 489 HD13 ILE A 30 50.925 -83.531 -5.251 1.00 0.00 H +ATOM 490 N GLN A 31 52.417 -87.987 -8.176 1.00 7.06 N +ATOM 491 CA GLN A 31 52.585 -88.507 -9.537 1.00 8.67 C +ATOM 492 C GLN A 31 52.309 -90.005 -9.549 1.00 10.90 C +ATOM 493 O GLN A 31 51.639 -90.526 -10.440 1.00 9.63 O +ATOM 494 CB GLN A 31 54.029 -88.249 -9.987 1.00 9.12 C +ATOM 495 CG GLN A 31 54.263 -88.813 -11.393 1.00 10.76 C +ATOM 496 CD GLN A 31 55.694 -88.522 -11.831 1.00 13.78 C +ATOM 497 OE1 GLN A 31 56.094 -88.891 -12.935 1.00 14.48 O +ATOM 498 NE2 GLN A 31 56.499 -87.888 -11.021 1.00 14.76 N +ATOM 499 H GLN A 31 53.181 -87.555 -7.738 1.00 0.00 H +ATOM 500 HA GLN A 31 51.896 -88.002 -10.196 1.00 0.00 H +ATOM 501 HB2 GLN A 31 54.212 -87.184 -10.002 1.00 0.00 H +ATOM 502 HB3 GLN A 31 54.705 -88.721 -9.291 1.00 0.00 H +ATOM 503 HG2 GLN A 31 54.104 -89.881 -11.387 1.00 0.00 H +ATOM 504 HG3 GLN A 31 53.576 -88.350 -12.085 1.00 0.00 H +ATOM 505 HE21 GLN A 31 56.181 -87.603 -10.139 1.00 0.00 H +ATOM 506 HE22 GLN A 31 57.421 -87.699 -11.294 1.00 0.00 H +ATOM 507 N ASP A 32 52.860 -90.677 -8.566 1.00 10.93 N +ATOM 508 CA ASP A 32 52.699 -92.119 -8.477 1.00 14.01 C +ATOM 509 C ASP A 32 51.225 -92.496 -8.347 1.00 14.04 C +ATOM 510 O ASP A 32 50.777 -93.493 -8.915 1.00 13.39 O +ATOM 511 CB ASP A 32 53.471 -92.654 -7.270 1.00 18.01 C +ATOM 512 CG ASP A 32 53.322 -94.169 -7.185 1.00 24.33 C +ATOM 513 OD1 ASP A 32 54.139 -94.859 -7.773 1.00 25.17 O +ATOM 514 OD2 ASP A 32 52.394 -94.618 -6.533 1.00 26.29 O +ATOM 515 H ASP A 32 53.410 -90.193 -7.908 1.00 0.00 H +ATOM 516 HA ASP A 32 53.097 -92.572 -9.372 1.00 0.00 H +ATOM 517 HB2 ASP A 32 54.516 -92.401 -7.374 1.00 0.00 H +ATOM 518 HB3 ASP A 32 53.082 -92.206 -6.368 1.00 0.00 H +ATOM 519 N LYS A 33 50.486 -91.718 -7.560 1.00 14.22 N +ATOM 520 CA LYS A 33 49.073 -92.002 -7.314 1.00 14.00 C +ATOM 521 C LYS A 33 48.126 -91.503 -8.419 1.00 12.37 C +ATOM 522 O LYS A 33 47.121 -92.157 -8.699 1.00 12.17 O +ATOM 523 CB LYS A 33 48.633 -91.341 -6.005 1.00 18.62 C +ATOM 524 CG LYS A 33 49.500 -91.826 -4.816 1.00 24.00 C +ATOM 525 CD LYS A 33 48.610 -92.114 -3.602 1.00 27.61 C +ATOM 526 CE LYS A 33 49.473 -92.584 -2.431 1.00 27.64 C +ATOM 527 NZ LYS A 33 50.522 -91.565 -2.147 1.00 30.06 N +ATOM 528 H LYS A 33 50.908 -90.961 -7.105 1.00 0.00 H +ATOM 529 HA LYS A 33 48.943 -93.068 -7.232 1.00 0.00 H +ATOM 530 HB2 LYS A 33 48.731 -90.274 -6.144 1.00 0.00 H +ATOM 531 HB3 LYS A 33 47.595 -91.579 -5.824 1.00 0.00 H +ATOM 532 HG2 LYS A 33 50.033 -92.728 -5.086 1.00 0.00 H +ATOM 533 HG3 LYS A 33 50.209 -91.059 -4.553 1.00 0.00 H +ATOM 534 HD2 LYS A 33 48.079 -91.216 -3.324 1.00 0.00 H +ATOM 535 HD3 LYS A 33 47.901 -92.887 -3.859 1.00 0.00 H +ATOM 536 HE2 LYS A 33 48.850 -92.712 -1.558 1.00 0.00 H +ATOM 537 HE3 LYS A 33 49.941 -93.524 -2.682 1.00 0.00 H +ATOM 538 HZ1 LYS A 33 51.439 -91.905 -2.500 1.00 0.00 H +ATOM 539 HZ2 LYS A 33 50.582 -91.406 -1.120 1.00 0.00 H +ATOM 540 HZ3 LYS A 33 50.279 -90.674 -2.624 1.00 0.00 H +ATOM 541 N GLU A 34 48.378 -90.311 -8.976 1.00 10.11 N +ATOM 542 CA GLU A 34 47.449 -89.716 -9.962 1.00 10.07 C +ATOM 543 C GLU A 34 47.961 -89.624 -11.407 1.00 9.32 C +ATOM 544 O GLU A 34 47.173 -89.445 -12.335 1.00 11.61 O +ATOM 545 CB GLU A 34 47.069 -88.319 -9.450 1.00 14.77 C +ATOM 546 CG GLU A 34 46.267 -88.468 -8.151 1.00 18.75 C +ATOM 547 CD GLU A 34 44.888 -89.056 -8.439 1.00 22.28 C +ATOM 548 OE1 GLU A 34 44.459 -88.977 -9.578 1.00 21.95 O +ATOM 549 OE2 GLU A 34 44.282 -89.572 -7.515 1.00 25.19 O +ATOM 550 H GLU A 34 49.150 -89.789 -8.665 1.00 0.00 H +ATOM 551 HA GLU A 34 46.544 -90.304 -9.983 1.00 0.00 H +ATOM 552 HB2 GLU A 34 47.974 -87.759 -9.247 1.00 0.00 H +ATOM 553 HB3 GLU A 34 46.491 -87.812 -10.205 1.00 0.00 H +ATOM 554 HG2 GLU A 34 46.825 -89.154 -7.530 1.00 0.00 H +ATOM 555 HG3 GLU A 34 46.164 -87.507 -7.669 1.00 0.00 H +ATOM 556 N GLY A 35 49.266 -89.779 -11.601 1.00 7.22 N +ATOM 557 CA GLY A 35 49.837 -89.743 -12.953 1.00 6.29 C +ATOM 558 C GLY A 35 50.076 -88.318 -13.468 1.00 6.93 C +ATOM 559 O GLY A 35 50.358 -88.112 -14.649 1.00 7.41 O +ATOM 560 H GLY A 35 49.862 -89.941 -10.836 1.00 0.00 H +ATOM 561 HA2 GLY A 35 50.778 -90.271 -12.939 1.00 0.00 H +ATOM 562 HA3 GLY A 35 49.162 -90.238 -13.637 1.00 0.00 H +ATOM 563 N ILE A 36 49.959 -87.348 -12.574 1.00 5.86 N +ATOM 564 CA ILE A 36 50.160 -85.943 -12.942 1.00 6.07 C +ATOM 565 C ILE A 36 51.658 -85.592 -12.866 1.00 6.36 C +ATOM 566 O ILE A 36 52.235 -85.658 -11.781 1.00 6.18 O +ATOM 567 CB ILE A 36 49.399 -85.050 -11.957 1.00 7.47 C +ATOM 568 CG1 ILE A 36 47.925 -85.500 -11.842 1.00 8.52 C +ATOM 569 CG2 ILE A 36 49.450 -83.602 -12.459 1.00 7.36 C +ATOM 570 CD1 ILE A 36 47.353 -85.050 -10.494 1.00 9.49 C +ATOM 571 H ILE A 36 49.718 -87.573 -11.647 1.00 0.00 H +ATOM 572 HA ILE A 36 49.774 -85.770 -13.929 1.00 0.00 H +ATOM 573 HB ILE A 36 49.876 -85.110 -10.987 1.00 0.00 H +ATOM 574 HG12 ILE A 36 47.345 -85.062 -12.643 1.00 0.00 H +ATOM 575 HG13 ILE A 36 47.861 -86.575 -11.908 1.00 0.00 H +ATOM 576 HG21 ILE A 36 48.948 -82.959 -11.754 1.00 0.00 H +ATOM 577 HG22 ILE A 36 48.954 -83.538 -13.417 1.00 0.00 H +ATOM 578 HG23 ILE A 36 50.477 -83.290 -12.569 1.00 0.00 H +ATOM 579 HD11 ILE A 36 46.337 -85.405 -10.397 1.00 0.00 H +ATOM 580 HD12 ILE A 36 47.363 -83.971 -10.441 1.00 0.00 H +ATOM 581 HD13 ILE A 36 47.953 -85.455 -9.693 1.00 0.00 H +ATOM 582 N PRO A 37 52.319 -85.222 -13.954 1.00 8.65 N +ATOM 583 CA PRO A 37 53.775 -84.877 -13.892 1.00 9.18 C +ATOM 584 C PRO A 37 54.060 -83.696 -12.927 1.00 9.85 C +ATOM 585 O PRO A 37 53.366 -82.681 -12.976 1.00 8.51 O +ATOM 586 CB PRO A 37 54.156 -84.523 -15.342 1.00 11.42 C +ATOM 587 CG PRO A 37 53.063 -85.091 -16.194 1.00 9.27 C +ATOM 588 CD PRO A 37 51.798 -85.103 -15.331 1.00 8.33 C +ATOM 589 HA PRO A 37 54.303 -85.743 -13.565 1.00 0.00 H +ATOM 590 HB2 PRO A 37 54.206 -83.447 -15.466 1.00 0.00 H +ATOM 591 HB3 PRO A 37 55.104 -84.972 -15.604 1.00 0.00 H +ATOM 592 HG2 PRO A 37 52.915 -84.480 -17.076 1.00 0.00 H +ATOM 593 HG3 PRO A 37 53.307 -86.104 -16.485 1.00 0.00 H +ATOM 594 HD2 PRO A 37 51.239 -84.182 -15.444 1.00 0.00 H +ATOM 595 HD3 PRO A 37 51.192 -85.958 -15.582 1.00 0.00 H +ATOM 596 N PRO A 38 55.059 -83.808 -12.052 1.00 8.71 N +ATOM 597 CA PRO A 38 55.412 -82.721 -11.072 1.00 9.08 C +ATOM 598 C PRO A 38 55.530 -81.318 -11.690 1.00 9.28 C +ATOM 599 O PRO A 38 55.283 -80.327 -11.003 1.00 6.50 O +ATOM 600 CB PRO A 38 56.775 -83.157 -10.515 1.00 10.31 C +ATOM 601 CG PRO A 38 56.793 -84.640 -10.639 1.00 10.81 C +ATOM 602 CD PRO A 38 55.956 -84.979 -11.877 1.00 12.00 C +ATOM 603 HA PRO A 38 54.665 -82.673 -10.303 1.00 0.00 H +ATOM 604 HB2 PRO A 38 57.579 -82.722 -11.100 1.00 0.00 H +ATOM 605 HB3 PRO A 38 56.871 -82.868 -9.483 1.00 0.00 H +ATOM 606 HG2 PRO A 38 57.810 -84.996 -10.762 1.00 0.00 H +ATOM 607 HG3 PRO A 38 56.344 -85.092 -9.765 1.00 0.00 H +ATOM 608 HD2 PRO A 38 56.588 -85.106 -12.747 1.00 0.00 H +ATOM 609 HD3 PRO A 38 55.377 -85.870 -11.687 1.00 0.00 H +ATOM 610 N ASP A 39 55.932 -81.214 -12.945 1.00 11.20 N +ATOM 611 CA ASP A 39 56.098 -79.896 -13.558 1.00 14.96 C +ATOM 612 C ASP A 39 54.752 -79.229 -13.830 1.00 13.99 C +ATOM 613 O ASP A 39 54.688 -78.022 -14.065 1.00 13.75 O +ATOM 614 CB ASP A 39 56.907 -80.030 -14.849 1.00 24.16 C +ATOM 615 CG ASP A 39 56.081 -80.744 -15.913 1.00 31.06 C +ATOM 616 OD1 ASP A 39 55.995 -81.959 -15.851 1.00 35.55 O +ATOM 617 OD2 ASP A 39 55.548 -80.064 -16.775 1.00 34.22 O +ATOM 618 H ASP A 39 56.152 -82.026 -13.455 1.00 0.00 H +ATOM 619 HA ASP A 39 56.655 -79.286 -12.863 1.00 0.00 H +ATOM 620 HB2 ASP A 39 57.179 -79.047 -15.205 1.00 0.00 H +ATOM 621 HB3 ASP A 39 57.803 -80.599 -14.651 1.00 0.00 H +ATOM 622 N GLN A 40 53.673 -80.015 -13.801 1.00 11.60 N +ATOM 623 CA GLN A 40 52.331 -79.477 -14.052 1.00 10.76 C +ATOM 624 C GLN A 40 51.564 -79.236 -12.754 1.00 8.01 C +ATOM 625 O GLN A 40 50.398 -78.845 -12.780 1.00 8.96 O +ATOM 626 CB GLN A 40 51.524 -80.433 -14.934 1.00 11.14 C +ATOM 627 CG GLN A 40 52.139 -80.487 -16.329 1.00 14.85 C +ATOM 628 CD GLN A 40 51.238 -81.288 -17.263 1.00 16.11 C +ATOM 629 OE1 GLN A 40 50.020 -81.310 -17.086 1.00 20.52 O +ATOM 630 NE2 GLN A 40 51.767 -81.950 -18.255 1.00 18.16 N +ATOM 631 H GLN A 40 53.778 -80.967 -13.597 1.00 0.00 H +ATOM 632 HA GLN A 40 52.424 -78.530 -14.567 1.00 0.00 H +ATOM 633 HB2 GLN A 40 51.534 -81.422 -14.499 1.00 0.00 H +ATOM 634 HB3 GLN A 40 50.506 -80.082 -15.004 1.00 0.00 H +ATOM 635 HG2 GLN A 40 52.252 -79.481 -16.701 1.00 0.00 H +ATOM 636 HG3 GLN A 40 53.107 -80.961 -16.278 1.00 0.00 H +ATOM 637 HE21 GLN A 40 52.737 -81.931 -18.395 1.00 0.00 H +ATOM 638 HE22 GLN A 40 51.195 -82.465 -18.861 1.00 0.00 H +ATOM 639 N GLN A 41 52.204 -79.511 -11.623 1.00 6.52 N +ATOM 640 CA GLN A 41 51.543 -79.361 -10.322 1.00 3.87 C +ATOM 641 C GLN A 41 52.014 -78.139 -9.534 1.00 4.79 C +ATOM 642 O GLN A 41 53.210 -77.862 -9.439 1.00 6.34 O +ATOM 643 CB GLN A 41 51.834 -80.600 -9.476 1.00 4.20 C +ATOM 644 CG GLN A 41 51.191 -81.827 -10.111 1.00 3.20 C +ATOM 645 CD GLN A 41 51.351 -83.028 -9.185 1.00 4.89 C +ATOM 646 OE1 GLN A 41 51.133 -82.916 -7.979 1.00 5.21 O +ATOM 647 NE2 GLN A 41 51.723 -84.176 -9.680 1.00 7.13 N +ATOM 648 H GLN A 41 53.123 -79.853 -11.669 1.00 0.00 H +ATOM 649 HA GLN A 41 50.474 -79.296 -10.464 1.00 0.00 H +ATOM 650 HB2 GLN A 41 52.900 -80.747 -9.424 1.00 0.00 H +ATOM 651 HB3 GLN A 41 51.442 -80.461 -8.481 1.00 0.00 H +ATOM 652 HG2 GLN A 41 50.143 -81.638 -10.278 1.00 0.00 H +ATOM 653 HG3 GLN A 41 51.680 -82.039 -11.048 1.00 0.00 H +ATOM 654 HE21 GLN A 41 51.897 -84.263 -10.640 1.00 0.00 H +ATOM 655 HE22 GLN A 41 51.828 -84.952 -9.091 1.00 0.00 H +ATOM 656 N ARG A 42 51.047 -77.459 -8.910 1.00 5.73 N +ATOM 657 CA ARG A 42 51.323 -76.308 -8.046 1.00 6.97 C +ATOM 658 C ARG A 42 50.674 -76.577 -6.693 1.00 7.15 C +ATOM 659 O ARG A 42 49.467 -76.794 -6.617 1.00 7.33 O +ATOM 660 CB ARG A 42 50.753 -75.007 -8.616 1.00 13.23 C +ATOM 661 CG ARG A 42 51.536 -74.588 -9.855 1.00 21.27 C +ATOM 662 CD ARG A 42 50.948 -73.287 -10.404 1.00 26.14 C +ATOM 663 NE ARG A 42 51.660 -72.878 -11.607 1.00 32.26 N +ATOM 664 CZ ARG A 42 52.912 -72.436 -11.548 1.00 34.32 C +ATOM 665 NH1 ARG A 42 53.159 -71.235 -11.102 1.00 36.39 N +ATOM 666 NH2 ARG A 42 53.894 -73.205 -11.935 1.00 35.30 N +ATOM 667 H ARG A 42 50.122 -77.767 -9.002 1.00 0.00 H +ATOM 668 HA ARG A 42 52.383 -76.204 -7.909 1.00 0.00 H +ATOM 669 HB2 ARG A 42 49.731 -75.166 -8.894 1.00 0.00 H +ATOM 670 HB3 ARG A 42 50.811 -74.228 -7.872 1.00 0.00 H +ATOM 671 HG2 ARG A 42 52.572 -74.438 -9.594 1.00 0.00 H +ATOM 672 HG3 ARG A 42 51.457 -75.359 -10.605 1.00 0.00 H +ATOM 673 HD2 ARG A 42 49.906 -73.436 -10.641 1.00 0.00 H +ATOM 674 HD3 ARG A 42 51.034 -72.513 -9.654 1.00 0.00 H +ATOM 675 HE ARG A 42 51.207 -72.928 -12.474 1.00 0.00 H +ATOM 676 HH11 ARG A 42 52.407 -70.648 -10.805 1.00 0.00 H +ATOM 677 HH12 ARG A 42 54.101 -70.902 -11.058 1.00 0.00 H +ATOM 678 HH21 ARG A 42 53.704 -74.125 -12.275 1.00 0.00 H +ATOM 679 HH22 ARG A 42 54.836 -72.872 -11.890 1.00 0.00 H +ATOM 680 N LEU A 43 51.465 -76.580 -5.626 1.00 4.65 N +ATOM 681 CA LEU A 43 50.946 -76.846 -4.280 1.00 3.51 C +ATOM 682 C LEU A 43 50.850 -75.560 -3.473 1.00 5.56 C +ATOM 683 O LEU A 43 51.801 -74.783 -3.395 1.00 4.19 O +ATOM 684 CB LEU A 43 51.867 -77.853 -3.579 1.00 3.74 C +ATOM 685 CG LEU A 43 51.840 -79.222 -4.273 1.00 6.32 C +ATOM 686 CD1 LEU A 43 52.936 -80.098 -3.660 1.00 9.55 C +ATOM 687 CD2 LEU A 43 50.478 -79.904 -4.058 1.00 6.41 C +ATOM 688 H LEU A 43 52.423 -76.404 -5.743 1.00 0.00 H +ATOM 689 HA LEU A 43 49.956 -77.265 -4.356 1.00 0.00 H +ATOM 690 HB2 LEU A 43 52.878 -77.473 -3.571 1.00 0.00 H +ATOM 691 HB3 LEU A 43 51.508 -77.951 -2.566 1.00 0.00 H +ATOM 692 HG LEU A 43 52.026 -79.096 -5.330 1.00 0.00 H +ATOM 693 HD11 LEU A 43 52.852 -80.078 -2.583 1.00 0.00 H +ATOM 694 HD12 LEU A 43 53.904 -79.721 -3.952 1.00 0.00 H +ATOM 695 HD13 LEU A 43 52.823 -81.113 -4.011 1.00 0.00 H +ATOM 696 HD21 LEU A 43 50.571 -80.963 -4.253 1.00 0.00 H +ATOM 697 HD22 LEU A 43 49.751 -79.484 -4.731 1.00 0.00 H +ATOM 698 HD23 LEU A 43 50.153 -79.757 -3.039 1.00 0.00 H +ATOM 699 N ILE A 44 49.679 -75.349 -2.874 1.00 4.58 N +ATOM 700 CA ILE A 44 49.428 -74.159 -2.060 1.00 5.55 C +ATOM 701 C ILE A 44 48.988 -74.558 -0.653 1.00 5.46 C +ATOM 702 O ILE A 44 48.169 -75.464 -0.471 1.00 6.04 O +ATOM 703 CB ILE A 44 48.328 -73.283 -2.715 1.00 6.80 C +ATOM 704 CG1 ILE A 44 48.905 -72.435 -3.884 1.00 10.31 C +ATOM 705 CG2 ILE A 44 47.722 -72.320 -1.671 1.00 7.39 C +ATOM 706 CD1 ILE A 44 48.800 -73.165 -5.227 1.00 13.90 C +ATOM 707 H ILE A 44 48.962 -76.007 -2.987 1.00 0.00 H +ATOM 708 HA ILE A 44 50.334 -73.577 -1.978 1.00 0.00 H +ATOM 709 HB ILE A 44 47.544 -73.929 -3.089 1.00 0.00 H +ATOM 710 HG12 ILE A 44 48.352 -71.508 -3.938 1.00 0.00 H +ATOM 711 HG13 ILE A 44 49.934 -72.196 -3.702 1.00 0.00 H +ATOM 712 HG21 ILE A 44 47.051 -72.864 -1.024 1.00 0.00 H +ATOM 713 HG22 ILE A 44 47.177 -71.535 -2.176 1.00 0.00 H +ATOM 714 HG23 ILE A 44 48.517 -71.884 -1.083 1.00 0.00 H +ATOM 715 HD11 ILE A 44 49.681 -72.939 -5.814 1.00 0.00 H +ATOM 716 HD12 ILE A 44 47.919 -72.832 -5.753 1.00 0.00 H +ATOM 717 HD13 ILE A 44 48.745 -74.232 -5.064 1.00 0.00 H +ATOM 718 N PHE A 45 49.519 -73.833 0.332 1.00 6.75 N +ATOM 719 CA PHE A 45 49.169 -74.052 1.732 1.00 4.70 C +ATOM 720 C PHE A 45 48.959 -72.705 2.408 1.00 6.34 C +ATOM 721 O PHE A 45 49.826 -71.832 2.361 1.00 5.45 O +ATOM 722 CB PHE A 45 50.268 -74.838 2.450 1.00 5.51 C +ATOM 723 CG PHE A 45 49.959 -74.910 3.927 1.00 5.98 C +ATOM 724 CD1 PHE A 45 49.180 -75.957 4.431 1.00 5.87 C +ATOM 725 CD2 PHE A 45 50.451 -73.924 4.790 1.00 6.86 C +ATOM 726 CE1 PHE A 45 48.895 -76.019 5.801 1.00 6.64 C +ATOM 727 CE2 PHE A 45 50.166 -73.986 6.159 1.00 6.68 C +ATOM 728 CZ PHE A 45 49.388 -75.034 6.664 1.00 6.84 C +ATOM 729 H PHE A 45 50.142 -73.113 0.109 1.00 0.00 H +ATOM 730 HA PHE A 45 48.242 -74.610 1.780 1.00 0.00 H +ATOM 731 HB2 PHE A 45 50.320 -75.836 2.045 1.00 0.00 H +ATOM 732 HB3 PHE A 45 51.213 -74.345 2.308 1.00 0.00 H +ATOM 733 HD1 PHE A 45 48.800 -76.717 3.765 1.00 0.00 H +ATOM 734 HD2 PHE A 45 51.051 -73.116 4.400 1.00 0.00 H +ATOM 735 HE1 PHE A 45 48.295 -76.827 6.191 1.00 0.00 H +ATOM 736 HE2 PHE A 45 50.546 -73.225 6.825 1.00 0.00 H +ATOM 737 HZ PHE A 45 49.169 -75.083 7.721 1.00 0.00 H +ATOM 738 N ALA A 46 47.805 -72.545 3.035 1.00 6.53 N +ATOM 739 CA ALA A 46 47.476 -71.308 3.723 1.00 7.15 C +ATOM 740 C ALA A 46 47.742 -70.090 2.841 1.00 9.00 C +ATOM 741 O ALA A 46 48.172 -69.043 3.324 1.00 11.15 O +ATOM 742 CB ALA A 46 48.268 -71.219 5.029 1.00 8.99 C +ATOM 743 H ALA A 46 47.159 -73.282 3.046 1.00 0.00 H +ATOM 744 HA ALA A 46 46.424 -71.327 3.967 1.00 0.00 H +ATOM 745 HB1 ALA A 46 49.323 -71.310 4.817 1.00 0.00 H +ATOM 746 HB2 ALA A 46 47.962 -72.017 5.690 1.00 0.00 H +ATOM 747 HB3 ALA A 46 48.076 -70.267 5.501 1.00 0.00 H +ATOM 748 N GLY A 47 47.421 -70.219 1.550 1.00 9.35 N +ATOM 749 CA GLY A 47 47.565 -69.101 0.618 1.00 11.68 C +ATOM 750 C GLY A 47 48.972 -68.924 0.041 1.00 11.14 C +ATOM 751 O GLY A 47 49.192 -67.995 -0.736 1.00 13.93 O +ATOM 752 H GLY A 47 47.034 -71.060 1.231 1.00 0.00 H +ATOM 753 HA2 GLY A 47 46.881 -69.238 -0.205 1.00 0.00 H +ATOM 754 HA3 GLY A 47 47.290 -68.192 1.135 1.00 0.00 H +ATOM 755 N LYS A 48 49.938 -69.776 0.417 1.00 10.47 N +ATOM 756 CA LYS A 48 51.315 -69.631 -0.091 1.00 8.82 C +ATOM 757 C LYS A 48 51.711 -70.793 -1.004 1.00 7.68 C +ATOM 758 O LYS A 48 51.431 -71.951 -0.701 1.00 6.47 O +ATOM 759 CB LYS A 48 52.298 -69.597 1.082 1.00 9.74 C +ATOM 760 CG LYS A 48 51.832 -68.577 2.126 1.00 14.14 C +ATOM 761 CD LYS A 48 52.814 -68.548 3.305 1.00 16.32 C +ATOM 762 CE LYS A 48 52.712 -69.846 4.118 1.00 20.04 C +ATOM 763 NZ LYS A 48 53.264 -69.616 5.484 1.00 23.92 N +ATOM 764 H LYS A 48 49.741 -70.487 1.056 1.00 0.00 H +ATOM 765 HA LYS A 48 51.408 -68.706 -0.642 1.00 0.00 H +ATOM 766 HB2 LYS A 48 52.336 -70.587 1.509 1.00 0.00 H +ATOM 767 HB3 LYS A 48 53.286 -69.332 0.733 1.00 0.00 H +ATOM 768 HG2 LYS A 48 51.791 -67.595 1.676 1.00 0.00 H +ATOM 769 HG3 LYS A 48 50.848 -68.844 2.478 1.00 0.00 H +ATOM 770 HD2 LYS A 48 53.820 -68.441 2.929 1.00 0.00 H +ATOM 771 HD3 LYS A 48 52.580 -67.709 3.943 1.00 0.00 H +ATOM 772 HE2 LYS A 48 51.679 -70.149 4.198 1.00 0.00 H +ATOM 773 HE3 LYS A 48 53.280 -70.623 3.631 1.00 0.00 H +ATOM 774 HZ1 LYS A 48 53.349 -68.594 5.656 1.00 0.00 H +ATOM 775 HZ2 LYS A 48 54.202 -70.060 5.557 1.00 0.00 H +ATOM 776 HZ3 LYS A 48 52.626 -70.032 6.191 1.00 0.00 H +ATOM 777 N GLN A 49 52.405 -70.477 -2.100 1.00 8.89 N +ATOM 778 CA GLN A 49 52.874 -71.518 -3.014 1.00 7.18 C +ATOM 779 C GLN A 49 54.120 -72.163 -2.412 1.00 8.23 C +ATOM 780 O GLN A 49 55.053 -71.467 -2.010 1.00 9.70 O +ATOM 781 CB GLN A 49 53.202 -70.922 -4.382 1.00 11.67 C +ATOM 782 CG GLN A 49 51.912 -70.496 -5.082 1.00 15.82 C +ATOM 783 CD GLN A 49 52.243 -69.681 -6.327 1.00 20.21 C +ATOM 784 OE1 GLN A 49 53.389 -69.271 -6.514 1.00 23.23 O +ATOM 785 NE2 GLN A 49 51.306 -69.426 -7.198 1.00 20.67 N +ATOM 786 H GLN A 49 52.636 -69.540 -2.278 1.00 0.00 H +ATOM 787 HA GLN A 49 52.107 -72.272 -3.125 1.00 0.00 H +ATOM 788 HB2 GLN A 49 53.844 -70.064 -4.256 1.00 0.00 H +ATOM 789 HB3 GLN A 49 53.701 -71.664 -4.984 1.00 0.00 H +ATOM 790 HG2 GLN A 49 51.353 -71.374 -5.367 1.00 0.00 H +ATOM 791 HG3 GLN A 49 51.319 -69.895 -4.408 1.00 0.00 H +ATOM 792 HE21 GLN A 49 50.396 -69.757 -7.049 1.00 0.00 H +ATOM 793 HE22 GLN A 49 51.513 -68.906 -8.002 1.00 0.00 H +ATOM 794 N LEU A 50 54.132 -73.491 -2.344 1.00 6.51 N +ATOM 795 CA LEU A 50 55.274 -74.209 -1.779 1.00 7.41 C +ATOM 796 C LEU A 50 56.340 -74.479 -2.844 1.00 8.27 C +ATOM 797 O LEU A 50 56.021 -74.856 -3.972 1.00 8.34 O +ATOM 798 CB LEU A 50 54.802 -75.539 -1.186 1.00 7.13 C +ATOM 799 CG LEU A 50 53.639 -75.296 -0.219 1.00 7.53 C +ATOM 800 CD1 LEU A 50 53.127 -76.643 0.306 1.00 8.14 C +ATOM 801 CD2 LEU A 50 54.108 -74.425 0.956 1.00 9.11 C +ATOM 802 H LEU A 50 53.359 -73.996 -2.671 1.00 0.00 H +ATOM 803 HA LEU A 50 55.713 -73.622 -0.986 1.00 0.00 H +ATOM 804 HB2 LEU A 50 54.481 -76.201 -1.977 1.00 0.00 H +ATOM 805 HB3 LEU A 50 55.621 -75.995 -0.658 1.00 0.00 H +ATOM 806 HG LEU A 50 52.847 -74.793 -0.755 1.00 0.00 H +ATOM 807 HD11 LEU A 50 52.154 -76.507 0.755 1.00 0.00 H +ATOM 808 HD12 LEU A 50 53.814 -77.025 1.046 1.00 0.00 H +ATOM 809 HD13 LEU A 50 53.051 -77.345 -0.511 1.00 0.00 H +ATOM 810 HD21 LEU A 50 55.112 -74.702 1.234 1.00 0.00 H +ATOM 811 HD22 LEU A 50 53.454 -74.569 1.802 1.00 0.00 H +ATOM 812 HD23 LEU A 50 54.089 -73.386 0.664 1.00 0.00 H +ATOM 813 N GLU A 51 57.612 -74.271 -2.479 1.00 9.43 N +ATOM 814 CA GLU A 51 58.713 -74.488 -3.432 1.00 11.90 C +ATOM 815 C GLU A 51 59.248 -75.918 -3.358 1.00 11.49 C +ATOM 816 O GLU A 51 59.169 -76.574 -2.321 1.00 9.88 O +ATOM 817 CB GLU A 51 59.863 -73.491 -3.195 1.00 16.56 C +ATOM 818 CG GLU A 51 59.431 -72.009 -3.399 1.00 26.06 C +ATOM 819 CD GLU A 51 58.246 -71.865 -4.357 1.00 29.86 C +ATOM 820 OE1 GLU A 51 58.383 -72.262 -5.503 1.00 32.13 O +ATOM 821 OE2 GLU A 51 57.222 -71.359 -3.928 1.00 33.44 O +ATOM 822 H GLU A 51 57.811 -73.955 -1.574 1.00 0.00 H +ATOM 823 HA GLU A 51 58.331 -74.355 -4.433 1.00 0.00 H +ATOM 824 HB2 GLU A 51 60.217 -73.597 -2.176 1.00 0.00 H +ATOM 825 HB3 GLU A 51 60.682 -73.737 -3.853 1.00 0.00 H +ATOM 826 HG2 GLU A 51 59.161 -71.597 -2.438 1.00 0.00 H +ATOM 827 HG3 GLU A 51 60.268 -71.453 -3.802 1.00 0.00 H +ATOM 828 N ASP A 52 59.748 -76.397 -4.503 1.00 12.71 N +ATOM 829 CA ASP A 52 60.247 -77.768 -4.615 1.00 16.56 C +ATOM 830 C ASP A 52 61.546 -78.019 -3.825 1.00 15.83 C +ATOM 831 O ASP A 52 61.874 -79.170 -3.537 1.00 17.21 O +ATOM 832 CB ASP A 52 60.458 -78.108 -6.092 1.00 21.05 C +ATOM 833 CG ASP A 52 59.109 -78.178 -6.795 1.00 25.12 C +ATOM 834 OD1 ASP A 52 58.120 -77.856 -6.161 1.00 28.37 O +ATOM 835 OD2 ASP A 52 59.085 -78.554 -7.956 1.00 25.82 O +ATOM 836 H ASP A 52 59.750 -75.840 -5.301 1.00 0.00 H +ATOM 837 HA ASP A 52 59.508 -78.436 -4.226 1.00 0.00 H +ATOM 838 HB2 ASP A 52 61.069 -77.357 -6.564 1.00 0.00 H +ATOM 839 HB3 ASP A 52 60.936 -79.063 -6.167 1.00 0.00 H +ATOM 840 N GLY A 53 62.289 -76.968 -3.484 1.00 15.00 N +ATOM 841 CA GLY A 53 63.553 -77.138 -2.739 1.00 11.77 C +ATOM 842 C GLY A 53 63.373 -76.996 -1.219 1.00 11.10 C +ATOM 843 O GLY A 53 64.353 -77.042 -0.475 1.00 11.25 O +ATOM 844 H GLY A 53 61.998 -76.068 -3.740 1.00 0.00 H +ATOM 845 HA2 GLY A 53 63.962 -78.117 -2.946 1.00 0.00 H +ATOM 846 HA3 GLY A 53 64.252 -76.390 -3.081 1.00 0.00 H +ATOM 847 N ARG A 54 62.140 -76.835 -0.761 1.00 8.53 N +ATOM 848 CA ARG A 54 61.874 -76.701 0.688 1.00 9.05 C +ATOM 849 C ARG A 54 61.138 -77.937 1.237 1.00 8.96 C +ATOM 850 O ARG A 54 60.630 -78.754 0.469 1.00 11.60 O +ATOM 851 CB ARG A 54 61.017 -75.459 0.921 1.00 7.97 C +ATOM 852 CG ARG A 54 61.737 -74.167 0.490 1.00 9.62 C +ATOM 853 CD ARG A 54 63.100 -74.021 1.178 1.00 12.20 C +ATOM 854 NE ARG A 54 63.565 -72.643 1.071 1.00 18.23 N +ATOM 855 CZ ARG A 54 64.585 -72.203 1.800 1.00 22.08 C +ATOM 856 NH1 ARG A 54 65.783 -72.684 1.605 1.00 23.38 N +ATOM 857 NH2 ARG A 54 64.388 -71.292 2.713 1.00 25.50 N +ATOM 858 H ARG A 54 61.388 -76.813 -1.396 1.00 0.00 H +ATOM 859 HA ARG A 54 62.802 -76.602 1.226 1.00 0.00 H +ATOM 860 HB2 ARG A 54 60.118 -75.558 0.338 1.00 0.00 H +ATOM 861 HB3 ARG A 54 60.760 -75.394 1.968 1.00 0.00 H +ATOM 862 HG2 ARG A 54 61.848 -74.133 -0.583 1.00 0.00 H +ATOM 863 HG3 ARG A 54 61.117 -73.329 0.774 1.00 0.00 H +ATOM 864 HD2 ARG A 54 63.000 -74.278 2.221 1.00 0.00 H +ATOM 865 HD3 ARG A 54 63.822 -74.675 0.713 1.00 0.00 H +ATOM 866 HE ARG A 54 63.117 -72.030 0.450 1.00 0.00 H +ATOM 867 HH11 ARG A 54 65.933 -73.384 0.906 1.00 0.00 H +ATOM 868 HH12 ARG A 54 66.550 -72.352 2.153 1.00 0.00 H +ATOM 869 HH21 ARG A 54 63.470 -70.926 2.863 1.00 0.00 H +ATOM 870 HH22 ARG A 54 65.155 -70.960 3.261 1.00 0.00 H +ATOM 871 N THR A 55 61.089 -78.070 2.582 1.00 9.05 N +ATOM 872 CA THR A 55 60.407 -79.210 3.232 1.00 9.03 C +ATOM 873 C THR A 55 59.094 -78.795 3.898 1.00 8.15 C +ATOM 874 O THR A 55 58.815 -77.612 4.091 1.00 5.91 O +ATOM 875 CB THR A 55 61.266 -79.846 4.335 1.00 11.15 C +ATOM 876 OG1 THR A 55 61.510 -78.896 5.362 1.00 11.95 O +ATOM 877 CG2 THR A 55 62.598 -80.336 3.757 1.00 11.71 C +ATOM 878 H THR A 55 61.512 -77.385 3.137 1.00 0.00 H +ATOM 879 HA THR A 55 60.193 -79.963 2.500 1.00 0.00 H +ATOM 880 HB THR A 55 60.729 -80.692 4.737 1.00 0.00 H +ATOM 881 HG1 THR A 55 62.404 -79.030 5.684 1.00 0.00 H +ATOM 882 HG21 THR A 55 63.286 -79.508 3.682 1.00 0.00 H +ATOM 883 HG22 THR A 55 62.436 -80.760 2.776 1.00 0.00 H +ATOM 884 HG23 THR A 55 63.015 -81.094 4.411 1.00 0.00 H +ATOM 885 N LEU A 56 58.308 -79.813 4.267 1.00 6.91 N +ATOM 886 CA LEU A 56 57.023 -79.589 4.945 1.00 8.29 C +ATOM 887 C LEU A 56 57.219 -78.844 6.266 1.00 8.05 C +ATOM 888 O LEU A 56 56.432 -77.957 6.595 1.00 10.17 O +ATOM 889 CB LEU A 56 56.328 -80.925 5.252 1.00 6.60 C +ATOM 890 CG LEU A 56 56.006 -81.693 3.965 1.00 7.73 C +ATOM 891 CD1 LEU A 56 55.504 -83.089 4.340 1.00 9.85 C +ATOM 892 CD2 LEU A 56 54.915 -80.967 3.166 1.00 8.64 C +ATOM 893 H LEU A 56 58.601 -80.732 4.069 1.00 0.00 H +ATOM 894 HA LEU A 56 56.377 -78.995 4.329 1.00 0.00 H +ATOM 895 HB2 LEU A 56 56.980 -81.528 5.866 1.00 0.00 H +ATOM 896 HB3 LEU A 56 55.411 -80.733 5.790 1.00 0.00 H +ATOM 897 HG LEU A 56 56.907 -81.793 3.378 1.00 0.00 H +ATOM 898 HD11 LEU A 56 55.177 -83.605 3.449 1.00 0.00 H +ATOM 899 HD12 LEU A 56 54.677 -83.002 5.029 1.00 0.00 H +ATOM 900 HD13 LEU A 56 56.303 -83.646 4.806 1.00 0.00 H +ATOM 901 HD21 LEU A 56 55.333 -80.113 2.668 1.00 0.00 H +ATOM 902 HD22 LEU A 56 54.134 -80.641 3.837 1.00 0.00 H +ATOM 903 HD23 LEU A 56 54.497 -81.639 2.433 1.00 0.00 H +ATOM 904 N SER A 57 58.244 -79.213 7.045 1.00 8.92 N +ATOM 905 CA SER A 57 58.451 -78.551 8.334 1.00 9.00 C +ATOM 906 C SER A 57 58.727 -77.057 8.173 1.00 9.44 C +ATOM 907 O SER A 57 58.399 -76.263 9.054 1.00 10.91 O +ATOM 908 CB SER A 57 59.585 -79.200 9.130 1.00 10.32 C +ATOM 909 OG SER A 57 60.799 -79.071 8.402 1.00 13.59 O +ATOM 910 H SER A 57 58.834 -79.940 6.779 1.00 0.00 H +ATOM 911 HA SER A 57 57.539 -78.652 8.903 1.00 0.00 H +ATOM 912 HB2 SER A 57 59.679 -78.676 10.066 1.00 0.00 H +ATOM 913 HB3 SER A 57 59.352 -80.246 9.282 1.00 0.00 H +ATOM 914 HG SER A 57 61.499 -78.866 9.026 1.00 0.00 H +ATOM 915 N ASP A 58 59.331 -76.680 7.061 1.00 9.11 N +ATOM 916 CA ASP A 58 59.644 -75.273 6.825 1.00 7.91 C +ATOM 917 C ASP A 58 58.368 -74.435 6.768 1.00 9.12 C +ATOM 918 O ASP A 58 58.387 -73.246 7.084 1.00 8.61 O +ATOM 919 CB ASP A 58 60.416 -75.118 5.511 1.00 8.41 C +ATOM 920 CG ASP A 58 61.820 -75.695 5.654 1.00 11.50 C +ATOM 921 OD1 ASP A 58 62.272 -75.833 6.779 1.00 10.05 O +ATOM 922 OD2 ASP A 58 62.423 -75.993 4.636 1.00 11.70 O +ATOM 923 H ASP A 58 59.586 -77.357 6.393 1.00 0.00 H +ATOM 924 HA ASP A 58 60.261 -74.913 7.634 1.00 0.00 H +ATOM 925 HB2 ASP A 58 59.894 -75.630 4.718 1.00 0.00 H +ATOM 926 HB3 ASP A 58 60.489 -74.072 5.254 1.00 0.00 H +ATOM 927 N TYR A 59 57.256 -75.057 6.360 1.00 7.97 N +ATOM 928 CA TYR A 59 55.974 -74.345 6.264 1.00 8.45 C +ATOM 929 C TYR A 59 55.085 -74.620 7.476 1.00 10.98 C +ATOM 930 O TYR A 59 53.887 -74.343 7.444 1.00 12.95 O +ATOM 931 CB TYR A 59 55.212 -74.755 5.004 1.00 7.94 C +ATOM 932 CG TYR A 59 55.925 -74.225 3.792 1.00 6.91 C +ATOM 933 CD1 TYR A 59 55.617 -72.953 3.291 1.00 6.98 C +ATOM 934 CD2 TYR A 59 56.895 -75.007 3.168 1.00 4.59 C +ATOM 935 CE1 TYR A 59 56.286 -72.467 2.162 1.00 6.52 C +ATOM 936 CE2 TYR A 59 57.563 -74.524 2.043 1.00 5.39 C +ATOM 937 CZ TYR A 59 57.261 -73.254 1.537 1.00 6.76 C +ATOM 938 OH TYR A 59 57.922 -72.778 0.424 1.00 7.63 O +ATOM 939 H TYR A 59 57.296 -76.009 6.127 1.00 0.00 H +ATOM 940 HA TYR A 59 56.161 -73.282 6.241 1.00 0.00 H +ATOM 941 HB2 TYR A 59 55.163 -75.833 4.942 1.00 0.00 H +ATOM 942 HB3 TYR A 59 54.212 -74.349 5.042 1.00 0.00 H +ATOM 943 HD1 TYR A 59 54.864 -72.349 3.775 1.00 0.00 H +ATOM 944 HD2 TYR A 59 57.131 -75.987 3.556 1.00 0.00 H +ATOM 945 HE1 TYR A 59 56.051 -71.487 1.773 1.00 0.00 H +ATOM 946 HE2 TYR A 59 58.304 -75.132 1.565 1.00 0.00 H +ATOM 947 HH TYR A 59 58.795 -72.488 0.699 1.00 0.00 H +ATOM 948 N ASN A 60 55.676 -75.162 8.544 1.00 12.38 N +ATOM 949 CA ASN A 60 54.954 -75.471 9.775 1.00 13.94 C +ATOM 950 C ASN A 60 53.678 -76.263 9.502 1.00 14.16 C +ATOM 951 O ASN A 60 52.658 -76.060 10.160 1.00 14.26 O +ATOM 952 CB ASN A 60 54.633 -74.190 10.555 1.00 19.23 C +ATOM 953 CG ASN A 60 53.562 -73.377 9.834 1.00 22.65 C +ATOM 954 OD1 ASN A 60 52.391 -73.755 9.825 1.00 25.45 O +ATOM 955 ND2 ASN A 60 53.898 -72.277 9.219 1.00 24.09 N +ATOM 956 H ASN A 60 56.630 -75.359 8.506 1.00 0.00 H +ATOM 957 HA ASN A 60 55.601 -76.083 10.387 1.00 0.00 H +ATOM 958 HB2 ASN A 60 54.278 -74.452 11.541 1.00 0.00 H +ATOM 959 HB3 ASN A 60 55.529 -73.595 10.646 1.00 0.00 H +ATOM 960 HD21 ASN A 60 54.831 -71.979 9.222 1.00 0.00 H +ATOM 961 HD22 ASN A 60 53.217 -71.748 8.753 1.00 0.00 H +ATOM 962 N ILE A 61 53.750 -77.190 8.551 1.00 11.08 N +ATOM 963 CA ILE A 61 52.597 -78.028 8.230 1.00 11.78 C +ATOM 964 C ILE A 61 52.538 -79.163 9.252 1.00 13.74 C +ATOM 965 O ILE A 61 53.523 -79.872 9.456 1.00 14.60 O +ATOM 966 CB ILE A 61 52.727 -78.535 6.786 1.00 11.80 C +ATOM 967 CG1 ILE A 61 52.624 -77.333 5.844 1.00 11.56 C +ATOM 968 CG2 ILE A 61 51.604 -79.521 6.465 1.00 13.29 C +ATOM 969 CD1 ILE A 61 52.964 -77.744 4.409 1.00 11.42 C +ATOM 970 H ILE A 61 54.599 -77.334 8.082 1.00 0.00 H +ATOM 971 HA ILE A 61 51.696 -77.437 8.326 1.00 0.00 H +ATOM 972 HB ILE A 61 53.685 -79.017 6.661 1.00 0.00 H +ATOM 973 HG12 ILE A 61 51.618 -76.942 5.873 1.00 0.00 H +ATOM 974 HG13 ILE A 61 53.312 -76.566 6.167 1.00 0.00 H +ATOM 975 HG21 ILE A 61 50.657 -79.019 6.563 1.00 0.00 H +ATOM 976 HG22 ILE A 61 51.643 -80.358 7.146 1.00 0.00 H +ATOM 977 HG23 ILE A 61 51.717 -79.878 5.451 1.00 0.00 H +ATOM 978 HD11 ILE A 61 52.641 -76.971 3.727 1.00 0.00 H +ATOM 979 HD12 ILE A 61 52.462 -78.668 4.168 1.00 0.00 H +ATOM 980 HD13 ILE A 61 54.032 -77.880 4.317 1.00 0.00 H +ATOM 981 N GLN A 62 51.392 -79.298 9.938 1.00 13.97 N +ATOM 982 CA GLN A 62 51.221 -80.308 10.992 1.00 15.52 C +ATOM 983 C GLN A 62 50.316 -81.460 10.546 1.00 13.94 C +ATOM 984 O GLN A 62 49.679 -81.404 9.494 1.00 12.15 O +ATOM 985 CB GLN A 62 50.618 -79.624 12.220 1.00 19.53 C +ATOM 986 CG GLN A 62 51.658 -78.693 12.848 1.00 26.38 C +ATOM 987 CD GLN A 62 51.035 -77.920 14.006 1.00 30.61 C +ATOM 988 OE1 GLN A 62 50.737 -78.498 15.051 1.00 33.23 O +ATOM 989 NE2 GLN A 62 50.816 -76.639 13.880 1.00 32.71 N +ATOM 990 H GLN A 62 50.656 -78.679 9.753 1.00 0.00 H +ATOM 991 HA GLN A 62 52.192 -80.710 11.240 1.00 0.00 H +ATOM 992 HB2 GLN A 62 49.752 -79.050 11.923 1.00 0.00 H +ATOM 993 HB3 GLN A 62 50.325 -80.372 12.941 1.00 0.00 H +ATOM 994 HG2 GLN A 62 52.489 -79.279 13.213 1.00 0.00 H +ATOM 995 HG3 GLN A 62 52.011 -77.996 12.103 1.00 0.00 H +ATOM 996 HE21 GLN A 62 51.051 -76.181 13.046 1.00 0.00 H +ATOM 997 HE22 GLN A 62 50.418 -76.134 14.620 1.00 0.00 H +ATOM 998 N LYS A 63 50.303 -82.518 11.359 1.00 11.73 N +ATOM 999 CA LYS A 63 49.501 -83.692 11.016 1.00 11.97 C +ATOM 1000 C LYS A 63 48.054 -83.318 10.697 1.00 10.41 C +ATOM 1001 O LYS A 63 47.467 -82.433 11.320 1.00 9.59 O +ATOM 1002 CB LYS A 63 49.499 -84.751 12.123 1.00 13.73 C +ATOM 1003 CG LYS A 63 48.928 -84.147 13.411 1.00 16.98 C +ATOM 1004 CD LYS A 63 49.145 -85.111 14.595 1.00 20.19 C +ATOM 1005 CE LYS A 63 50.536 -84.901 15.208 1.00 23.42 C +ATOM 1006 NZ LYS A 63 50.711 -85.822 16.367 1.00 25.97 N +ATOM 1007 H LYS A 63 50.864 -82.517 12.160 1.00 0.00 H +ATOM 1008 HA LYS A 63 49.940 -84.151 10.141 1.00 0.00 H +ATOM 1009 HB2 LYS A 63 48.887 -85.587 11.815 1.00 0.00 H +ATOM 1010 HB3 LYS A 63 50.507 -85.090 12.304 1.00 0.00 H +ATOM 1011 HG2 LYS A 63 49.421 -83.206 13.614 1.00 0.00 H +ATOM 1012 HG3 LYS A 63 47.870 -83.973 13.282 1.00 0.00 H +ATOM 1013 HD2 LYS A 63 48.392 -84.922 15.347 1.00 0.00 H +ATOM 1014 HD3 LYS A 63 49.056 -86.133 14.253 1.00 0.00 H +ATOM 1015 HE2 LYS A 63 51.295 -85.108 14.470 1.00 0.00 H +ATOM 1016 HE3 LYS A 63 50.630 -83.879 15.544 1.00 0.00 H +ATOM 1017 HZ1 LYS A 63 49.781 -86.064 16.763 1.00 0.00 H +ATOM 1018 HZ2 LYS A 63 51.289 -85.355 17.097 1.00 0.00 H +ATOM 1019 HZ3 LYS A 63 51.187 -86.691 16.051 1.00 0.00 H +ATOM 1020 N GLU A 64 47.505 -84.002 9.696 1.00 10.04 N +ATOM 1021 CA GLU A 64 46.137 -83.774 9.226 1.00 10.94 C +ATOM 1022 C GLU A 64 45.961 -82.409 8.575 1.00 9.74 C +ATOM 1023 O GLU A 64 44.840 -81.915 8.460 1.00 9.42 O +ATOM 1024 CB GLU A 64 45.063 -83.942 10.301 1.00 18.31 C +ATOM 1025 CG GLU A 64 45.044 -85.397 10.776 1.00 24.16 C +ATOM 1026 CD GLU A 64 43.822 -85.635 11.658 1.00 29.00 C +ATOM 1027 OE1 GLU A 64 43.172 -84.666 12.010 1.00 31.72 O +ATOM 1028 OE2 GLU A 64 43.555 -86.785 11.967 1.00 32.61 O +ATOM 1029 H GLU A 64 48.047 -84.680 9.240 1.00 0.00 H +ATOM 1030 HA GLU A 64 45.929 -84.467 8.426 1.00 0.00 H +ATOM 1031 HB2 GLU A 64 45.282 -83.285 11.129 1.00 0.00 H +ATOM 1032 HB3 GLU A 64 44.093 -83.688 9.898 1.00 0.00 H +ATOM 1033 HG2 GLU A 64 44.998 -86.041 9.912 1.00 0.00 H +ATOM 1034 HG3 GLU A 64 45.934 -85.607 11.352 1.00 0.00 H +ATOM 1035 N SER A 65 47.044 -81.835 8.083 1.00 6.85 N +ATOM 1036 CA SER A 65 46.970 -80.572 7.366 1.00 6.90 C +ATOM 1037 C SER A 65 46.444 -80.854 5.967 1.00 4.72 C +ATOM 1038 O SER A 65 46.676 -81.930 5.416 1.00 3.91 O +ATOM 1039 CB SER A 65 48.350 -79.931 7.292 1.00 7.28 C +ATOM 1040 OG SER A 65 48.714 -79.436 8.573 1.00 10.56 O +ATOM 1041 H SER A 65 47.905 -82.292 8.182 1.00 0.00 H +ATOM 1042 HA SER A 65 46.287 -79.896 7.860 1.00 0.00 H +ATOM 1043 HB2 SER A 65 49.070 -80.673 6.985 1.00 0.00 H +ATOM 1044 HB3 SER A 65 48.332 -79.131 6.565 1.00 0.00 H +ATOM 1045 HG SER A 65 48.336 -78.559 8.671 1.00 0.00 H +ATOM 1046 N THR A 66 45.738 -79.880 5.386 1.00 4.48 N +ATOM 1047 CA THR A 66 45.186 -80.026 4.040 1.00 3.80 C +ATOM 1048 C THR A 66 45.929 -79.104 3.073 1.00 4.60 C +ATOM 1049 O THR A 66 46.009 -77.893 3.280 1.00 5.33 O +ATOM 1050 CB THR A 66 43.697 -79.671 4.029 1.00 2.85 C +ATOM 1051 OG1 THR A 66 42.997 -80.537 4.912 1.00 2.15 O +ATOM 1052 CG2 THR A 66 43.144 -79.827 2.612 1.00 3.40 C +ATOM 1053 H THR A 66 45.589 -79.041 5.867 1.00 0.00 H +ATOM 1054 HA THR A 66 45.306 -81.051 3.699 1.00 0.00 H +ATOM 1055 HB THR A 66 43.570 -78.648 4.348 1.00 0.00 H +ATOM 1056 HG1 THR A 66 43.638 -80.945 5.498 1.00 0.00 H +ATOM 1057 HG21 THR A 66 42.064 -79.839 2.646 1.00 0.00 H +ATOM 1058 HG22 THR A 66 43.500 -80.754 2.186 1.00 0.00 H +ATOM 1059 HG23 THR A 66 43.476 -79.000 2.002 1.00 0.00 H +ATOM 1060 N LEU A 67 46.433 -79.699 1.997 1.00 4.17 N +ATOM 1061 CA LEU A 67 47.138 -78.970 0.946 1.00 3.85 C +ATOM 1062 C LEU A 67 46.194 -78.851 -0.245 1.00 3.80 C +ATOM 1063 O LEU A 67 45.272 -79.648 -0.406 1.00 5.54 O +ATOM 1064 CB LEU A 67 48.410 -79.750 0.541 1.00 7.18 C +ATOM 1065 CG LEU A 67 49.629 -79.220 1.295 1.00 9.67 C +ATOM 1066 CD1 LEU A 67 49.457 -79.432 2.801 1.00 8.12 C +ATOM 1067 CD2 LEU A 67 50.883 -79.951 0.814 1.00 11.66 C +ATOM 1068 H LEU A 67 46.299 -80.661 1.880 1.00 0.00 H +ATOM 1069 HA LEU A 67 47.394 -77.979 1.294 1.00 0.00 H +ATOM 1070 HB2 LEU A 67 48.275 -80.793 0.782 1.00 0.00 H +ATOM 1071 HB3 LEU A 67 48.583 -79.650 -0.522 1.00 0.00 H +ATOM 1072 HG LEU A 67 49.732 -78.177 1.086 1.00 0.00 H +ATOM 1073 HD11 LEU A 67 49.410 -80.490 3.013 1.00 0.00 H +ATOM 1074 HD12 LEU A 67 48.545 -78.958 3.132 1.00 0.00 H +ATOM 1075 HD13 LEU A 67 50.296 -78.997 3.323 1.00 0.00 H +ATOM 1076 HD21 LEU A 67 50.825 -80.989 1.094 1.00 0.00 H +ATOM 1077 HD22 LEU A 67 51.756 -79.504 1.268 1.00 0.00 H +ATOM 1078 HD23 LEU A 67 50.956 -79.871 -0.260 1.00 0.00 H +ATOM 1079 N HIS A 68 46.439 -77.845 -1.087 1.00 2.94 N +ATOM 1080 CA HIS A 68 45.626 -77.622 -2.280 1.00 4.17 C +ATOM 1081 C HIS A 68 46.498 -77.825 -3.512 1.00 5.32 C +ATOM 1082 O HIS A 68 47.604 -77.288 -3.596 1.00 7.70 O +ATOM 1083 CB HIS A 68 45.067 -76.197 -2.277 1.00 5.57 C +ATOM 1084 CG HIS A 68 44.043 -76.056 -1.185 1.00 9.95 C +ATOM 1085 ND1 HIS A 68 44.384 -75.657 0.098 1.00 13.74 N +ATOM 1086 CD2 HIS A 68 42.685 -76.250 -1.169 1.00 12.79 C +ATOM 1087 CE1 HIS A 68 43.254 -75.625 0.826 1.00 14.75 C +ATOM 1088 NE2 HIS A 68 42.188 -75.978 0.102 1.00 16.30 N +ATOM 1089 H HIS A 68 47.188 -77.242 -0.911 1.00 0.00 H +ATOM 1090 HA HIS A 68 44.810 -78.331 -2.302 1.00 0.00 H +ATOM 1091 HB2 HIS A 68 45.872 -75.497 -2.104 1.00 0.00 H +ATOM 1092 HB3 HIS A 68 44.612 -75.986 -3.232 1.00 0.00 H +ATOM 1093 HD1 HIS A 68 45.285 -75.439 0.416 1.00 0.00 H +ATOM 1094 HD2 HIS A 68 42.091 -76.562 -2.016 1.00 0.00 H +ATOM 1095 HE1 HIS A 68 43.215 -75.347 1.869 1.00 0.00 H +ATOM 1096 N LEU A 69 45.996 -78.602 -4.471 1.00 5.29 N +ATOM 1097 CA LEU A 69 46.731 -78.877 -5.706 1.00 3.97 C +ATOM 1098 C LEU A 69 46.100 -78.098 -6.853 1.00 5.07 C +ATOM 1099 O LEU A 69 44.884 -78.135 -7.044 1.00 4.34 O +ATOM 1100 CB LEU A 69 46.679 -80.385 -6.022 1.00 6.08 C +ATOM 1101 CG LEU A 69 47.253 -80.711 -7.409 1.00 7.37 C +ATOM 1102 CD1 LEU A 69 48.714 -80.280 -7.510 1.00 6.87 C +ATOM 1103 CD2 LEU A 69 47.165 -82.221 -7.639 1.00 9.96 C +ATOM 1104 H LEU A 69 45.113 -79.001 -4.346 1.00 0.00 H +ATOM 1105 HA LEU A 69 47.760 -78.566 -5.598 1.00 0.00 H +ATOM 1106 HB2 LEU A 69 47.233 -80.917 -5.265 1.00 0.00 H +ATOM 1107 HB3 LEU A 69 45.651 -80.717 -5.985 1.00 0.00 H +ATOM 1108 HG LEU A 69 46.677 -80.208 -8.165 1.00 0.00 H +ATOM 1109 HD11 LEU A 69 49.256 -80.644 -6.653 1.00 0.00 H +ATOM 1110 HD12 LEU A 69 48.777 -79.204 -7.552 1.00 0.00 H +ATOM 1111 HD13 LEU A 69 49.141 -80.697 -8.406 1.00 0.00 H +ATOM 1112 HD21 LEU A 69 46.146 -82.549 -7.493 1.00 0.00 H +ATOM 1113 HD22 LEU A 69 47.811 -82.730 -6.938 1.00 0.00 H +ATOM 1114 HD23 LEU A 69 47.476 -82.451 -8.647 1.00 0.00 H +ATOM 1115 N VAL A 70 46.940 -77.402 -7.633 1.00 4.29 N +ATOM 1116 CA VAL A 70 46.511 -76.617 -8.786 1.00 6.26 C +ATOM 1117 C VAL A 70 47.225 -77.171 -10.014 1.00 9.22 C +ATOM 1118 O VAL A 70 48.388 -77.564 -9.955 1.00 9.36 O +ATOM 1119 CB VAL A 70 46.859 -75.143 -8.542 1.00 8.69 C +ATOM 1120 CG1 VAL A 70 47.051 -74.378 -9.859 1.00 9.76 C +ATOM 1121 CG2 VAL A 70 45.751 -74.472 -7.742 1.00 8.54 C +ATOM 1122 H VAL A 70 47.891 -77.423 -7.436 1.00 0.00 H +ATOM 1123 HA VAL A 70 45.452 -76.733 -8.924 1.00 0.00 H +ATOM 1124 HB VAL A 70 47.748 -75.112 -7.956 1.00 0.00 H +ATOM 1125 HG11 VAL A 70 47.962 -74.703 -10.338 1.00 0.00 H +ATOM 1126 HG12 VAL A 70 47.110 -73.320 -9.655 1.00 0.00 H +ATOM 1127 HG13 VAL A 70 46.213 -74.571 -10.512 1.00 0.00 H +ATOM 1128 HG21 VAL A 70 45.571 -75.039 -6.843 1.00 0.00 H +ATOM 1129 HG22 VAL A 70 44.852 -74.431 -8.335 1.00 0.00 H +ATOM 1130 HG23 VAL A 70 46.064 -73.473 -7.482 1.00 0.00 H +ATOM 1131 N LEU A 71 46.495 -77.213 -11.116 1.00 12.71 N +ATOM 1132 CA LEU A 71 47.020 -77.738 -12.380 1.00 16.06 C +ATOM 1133 C LEU A 71 47.367 -76.602 -13.338 1.00 18.09 C +ATOM 1134 O LEU A 71 46.611 -75.640 -13.478 1.00 19.26 O +ATOM 1135 CB LEU A 71 45.973 -78.644 -13.036 1.00 17.10 C +ATOM 1136 CG LEU A 71 45.562 -79.762 -12.068 1.00 19.37 C +ATOM 1137 CD1 LEU A 71 44.515 -80.653 -12.745 1.00 17.51 C +ATOM 1138 CD2 LEU A 71 46.788 -80.608 -11.682 1.00 19.57 C +ATOM 1139 H LEU A 71 45.575 -76.890 -11.076 1.00 0.00 H +ATOM 1140 HA LEU A 71 47.913 -78.315 -12.192 1.00 0.00 H +ATOM 1141 HB2 LEU A 71 45.105 -78.057 -13.296 1.00 0.00 H +ATOM 1142 HB3 LEU A 71 46.389 -79.083 -13.931 1.00 0.00 H +ATOM 1143 HG LEU A 71 45.133 -79.322 -11.179 1.00 0.00 H +ATOM 1144 HD11 LEU A 71 44.931 -81.074 -13.649 1.00 0.00 H +ATOM 1145 HD12 LEU A 71 43.645 -80.063 -12.990 1.00 0.00 H +ATOM 1146 HD13 LEU A 71 44.233 -81.449 -12.073 1.00 0.00 H +ATOM 1147 HD21 LEU A 71 47.443 -80.713 -12.535 1.00 0.00 H +ATOM 1148 HD22 LEU A 71 46.467 -81.587 -11.354 1.00 0.00 H +ATOM 1149 HD23 LEU A 71 47.321 -80.122 -10.878 1.00 0.00 H +ATOM 1150 N ARG A 72 48.517 -76.728 -14.001 1.00 21.47 N +ATOM 1151 CA ARG A 72 48.977 -75.719 -14.960 1.00 25.83 C +ATOM 1152 C ARG A 72 49.139 -76.342 -16.342 1.00 27.74 C +ATOM 1153 O ARG A 72 49.706 -77.425 -16.481 1.00 30.65 O +ATOM 1154 CB ARG A 72 50.326 -75.153 -14.504 1.00 28.49 C +ATOM 1155 CG ARG A 72 50.830 -74.124 -15.523 1.00 31.79 C +ATOM 1156 CD ARG A 72 52.097 -73.456 -14.988 1.00 34.05 C +ATOM 1157 NE ARG A 72 52.718 -72.643 -16.029 1.00 35.08 N +ATOM 1158 CZ ARG A 72 53.690 -71.784 -15.742 1.00 34.67 C +ATOM 1159 NH1 ARG A 72 54.655 -72.135 -14.936 1.00 35.02 N +ATOM 1160 NH2 ARG A 72 53.681 -70.589 -16.267 1.00 34.97 N +ATOM 1161 H ARG A 72 49.070 -77.523 -13.846 1.00 0.00 H +ATOM 1162 HA ARG A 72 48.260 -74.911 -15.016 1.00 0.00 H +ATOM 1163 HB2 ARG A 72 50.208 -74.678 -13.541 1.00 0.00 H +ATOM 1164 HB3 ARG A 72 51.043 -75.956 -14.424 1.00 0.00 H +ATOM 1165 HG2 ARG A 72 51.055 -74.617 -16.457 1.00 0.00 H +ATOM 1166 HG3 ARG A 72 50.071 -73.374 -15.684 1.00 0.00 H +ATOM 1167 HD2 ARG A 72 51.843 -72.826 -14.150 1.00 0.00 H +ATOM 1168 HD3 ARG A 72 52.791 -74.218 -14.664 1.00 0.00 H +ATOM 1169 HE ARG A 72 52.413 -72.732 -16.956 1.00 0.00 H +ATOM 1170 HH11 ARG A 72 54.662 -73.050 -14.534 1.00 0.00 H +ATOM 1171 HH12 ARG A 72 55.386 -71.488 -14.720 1.00 0.00 H +ATOM 1172 HH21 ARG A 72 52.942 -70.321 -16.886 1.00 0.00 H +ATOM 1173 HH22 ARG A 72 54.412 -69.942 -16.052 1.00 0.00 H +ATOM 1174 N LEU A 73 48.647 -75.642 -17.365 0.45 28.93 N +ATOM 1175 CA LEU A 73 48.750 -76.122 -18.747 0.45 30.76 C +ATOM 1176 C LEU A 73 49.532 -75.122 -19.592 0.45 32.18 C +ATOM 1177 O LEU A 73 49.367 -73.911 -19.448 0.45 32.31 O +ATOM 1178 CB LEU A 73 47.351 -76.311 -19.342 0.45 30.53 C +ATOM 1179 CG LEU A 73 46.563 -77.337 -18.517 0.45 30.16 C +ATOM 1180 CD1 LEU A 73 45.132 -77.423 -19.057 0.45 29.57 C +ATOM 1181 CD2 LEU A 73 47.232 -78.722 -18.607 0.45 29.11 C +ATOM 1182 H LEU A 73 48.214 -74.781 -17.190 1.00 0.00 H +ATOM 1183 HA LEU A 73 49.270 -77.069 -18.768 1.00 0.00 H +ATOM 1184 HB2 LEU A 73 46.828 -75.366 -19.334 1.00 0.00 H +ATOM 1185 HB3 LEU A 73 47.439 -76.662 -20.359 1.00 0.00 H +ATOM 1186 HG LEU A 73 46.535 -77.017 -17.484 1.00 0.00 H +ATOM 1187 HD11 LEU A 73 44.577 -76.549 -18.747 1.00 0.00 H +ATOM 1188 HD12 LEU A 73 44.653 -78.310 -18.668 1.00 0.00 H +ATOM 1189 HD13 LEU A 73 45.155 -77.470 -20.136 1.00 0.00 H +ATOM 1190 HD21 LEU A 73 47.649 -78.865 -19.594 1.00 0.00 H +ATOM 1191 HD22 LEU A 73 46.501 -79.495 -18.413 1.00 0.00 H +ATOM 1192 HD23 LEU A 73 48.020 -78.790 -17.871 1.00 0.00 H +ATOM 1193 N ARG A 74 50.384 -75.640 -20.477 0.45 33.82 N +ATOM 1194 CA ARG A 74 51.196 -74.791 -21.353 0.45 35.33 C +ATOM 1195 C ARG A 74 51.033 -75.227 -22.806 0.45 36.22 C +ATOM 1196 O ARG A 74 51.170 -76.407 -23.130 0.45 36.70 O +ATOM 1197 CB ARG A 74 52.669 -74.894 -20.940 0.45 36.91 C +ATOM 1198 CG ARG A 74 53.534 -74.013 -21.846 0.45 38.62 C +ATOM 1199 CD ARG A 74 54.985 -74.060 -21.363 0.45 39.75 C +ATOM 1200 NE ARG A 74 55.119 -73.330 -20.099 0.45 41.13 N +ATOM 1201 CZ ARG A 74 55.732 -73.862 -19.041 0.45 41.91 C +ATOM 1202 NH1 ARG A 74 56.798 -74.597 -19.206 0.45 41.93 N +ATOM 1203 NH2 ARG A 74 55.264 -73.649 -17.841 0.45 42.75 N +ATOM 1204 H ARG A 74 50.468 -76.613 -20.544 1.00 0.00 H +ATOM 1205 HA ARG A 74 50.880 -73.760 -21.261 1.00 0.00 H +ATOM 1206 HB2 ARG A 74 52.776 -74.568 -19.915 1.00 0.00 H +ATOM 1207 HB3 ARG A 74 52.994 -75.920 -21.024 1.00 0.00 H +ATOM 1208 HG2 ARG A 74 53.482 -74.376 -22.862 1.00 0.00 H +ATOM 1209 HG3 ARG A 74 53.177 -72.995 -21.807 1.00 0.00 H +ATOM 1210 HD2 ARG A 74 55.279 -75.091 -21.225 1.00 0.00 H +ATOM 1211 HD3 ARG A 74 55.622 -73.606 -22.109 1.00 0.00 H +ATOM 1212 HE ARG A 74 54.748 -72.425 -20.030 1.00 0.00 H +ATOM 1213 HH11 ARG A 74 57.156 -74.760 -20.125 1.00 0.00 H +ATOM 1214 HH12 ARG A 74 57.258 -74.996 -18.412 1.00 0.00 H +ATOM 1215 HH21 ARG A 74 54.447 -73.086 -17.716 1.00 0.00 H +ATOM 1216 HH22 ARG A 74 55.724 -74.046 -17.047 1.00 0.00 H +ATOM 1217 N GLY A 75 50.740 -74.264 -23.677 0.25 36.31 N +ATOM 1218 CA GLY A 75 50.556 -74.545 -25.101 0.25 36.07 C +ATOM 1219 C GLY A 75 51.853 -74.325 -25.871 0.25 36.16 C +ATOM 1220 O GLY A 75 52.883 -73.988 -25.288 0.25 36.26 O +ATOM 1221 H GLY A 75 50.644 -73.343 -23.356 1.00 0.00 H +ATOM 1222 HA2 GLY A 75 50.235 -75.570 -25.230 1.00 0.00 H +ATOM 1223 HA3 GLY A 75 49.799 -73.886 -25.497 1.00 0.00 H +ATOM 1224 N GLY A 76 51.795 -74.515 -27.185 0.25 36.05 N +ATOM 1225 CA GLY A 76 52.971 -74.330 -28.025 0.25 36.19 C +ATOM 1226 C GLY A 76 53.506 -72.907 -27.905 0.25 36.20 C +ATOM 1227 O GLY A 76 54.525 -72.625 -28.512 1.00 0.00 O +ATOM 1228 OXT GLY A 76 52.887 -72.121 -27.207 1.00 0.00 O +ATOM 1229 H GLY A 76 50.946 -74.781 -27.596 1.00 0.00 H +ATOM 1230 HA2 GLY A 76 53.739 -75.027 -27.720 1.00 0.00 H +ATOM 1231 HA3 GLY A 76 52.706 -74.521 -29.054 1.00 0.00 H +TER 1232 GLY A 76 +ENDMDL +MODEL 6 +ATOM 1 N MET A 1 54.021 -89.121 8.946 1.00 9.67 N +ATOM 2 CA MET A 1 52.663 -88.554 9.180 1.00 10.38 C +ATOM 3 C MET A 1 51.876 -88.563 7.876 1.00 9.62 C +ATOM 4 O MET A 1 52.453 -88.508 6.789 1.00 9.62 O +ATOM 5 CB MET A 1 52.793 -87.120 9.700 1.00 13.77 C +ATOM 6 CG MET A 1 53.582 -86.271 8.702 1.00 16.29 C +ATOM 7 SD MET A 1 53.916 -84.648 9.438 1.00 17.17 S +ATOM 8 CE MET A 1 53.710 -83.651 7.941 1.00 16.11 C +ATOM 9 H1 MET A 1 54.709 -88.639 9.558 1.00 0.00 H +ATOM 10 H2 MET A 1 54.286 -88.985 7.948 1.00 0.00 H +ATOM 11 H3 MET A 1 54.016 -90.137 9.167 1.00 0.00 H +ATOM 12 HA MET A 1 52.148 -89.156 9.914 1.00 0.00 H +ATOM 13 HB2 MET A 1 51.808 -86.696 9.830 1.00 0.00 H +ATOM 14 HB3 MET A 1 53.308 -87.126 10.647 1.00 0.00 H +ATOM 15 HG2 MET A 1 54.517 -86.762 8.475 1.00 0.00 H +ATOM 16 HG3 MET A 1 53.010 -86.148 7.795 1.00 0.00 H +ATOM 17 HE1 MET A 1 54.477 -83.913 7.226 1.00 0.00 H +ATOM 18 HE2 MET A 1 53.796 -82.605 8.190 1.00 0.00 H +ATOM 19 HE3 MET A 1 52.734 -83.838 7.515 1.00 0.00 H +ATOM 20 N GLN A 2 50.553 -88.637 7.992 1.00 9.27 N +ATOM 21 CA GLN A 2 49.678 -88.658 6.819 1.00 9.07 C +ATOM 22 C GLN A 2 49.126 -87.265 6.549 1.00 8.72 C +ATOM 23 O GLN A 2 48.753 -86.533 7.469 1.00 8.22 O +ATOM 24 CB GLN A 2 48.511 -89.618 7.062 1.00 14.46 C +ATOM 25 CG GLN A 2 49.023 -91.059 7.067 1.00 17.01 C +ATOM 26 CD GLN A 2 47.870 -92.019 7.340 1.00 20.10 C +ATOM 27 OE1 GLN A 2 47.055 -91.774 8.230 1.00 21.89 O +ATOM 28 NE2 GLN A 2 47.751 -93.103 6.623 1.00 19.49 N +ATOM 29 H GLN A 2 50.161 -88.690 8.888 1.00 0.00 H +ATOM 30 HA GLN A 2 50.239 -89.004 5.963 1.00 0.00 H +ATOM 31 HB2 GLN A 2 48.054 -89.394 8.015 1.00 0.00 H +ATOM 32 HB3 GLN A 2 47.779 -89.501 6.276 1.00 0.00 H +ATOM 33 HG2 GLN A 2 49.459 -91.288 6.105 1.00 0.00 H +ATOM 34 HG3 GLN A 2 49.771 -91.171 7.837 1.00 0.00 H +ATOM 35 HE21 GLN A 2 48.399 -93.294 5.913 1.00 0.00 H +ATOM 36 HE22 GLN A 2 47.013 -93.725 6.793 1.00 0.00 H +ATOM 37 N ILE A 3 49.049 -86.925 5.258 1.00 5.87 N +ATOM 38 CA ILE A 3 48.511 -85.640 4.820 1.00 5.07 C +ATOM 39 C ILE A 3 47.469 -85.880 3.729 1.00 4.01 C +ATOM 40 O ILE A 3 47.370 -86.983 3.184 1.00 4.61 O +ATOM 41 CB ILE A 3 49.626 -84.706 4.328 1.00 6.55 C +ATOM 42 CG1 ILE A 3 50.304 -85.251 3.062 1.00 4.72 C +ATOM 43 CG2 ILE A 3 50.679 -84.553 5.430 1.00 5.58 C +ATOM 44 CD1 ILE A 3 51.135 -84.132 2.430 1.00 10.83 C +ATOM 45 H ILE A 3 49.336 -87.565 4.577 1.00 0.00 H +ATOM 46 HA ILE A 3 48.011 -85.157 5.649 1.00 0.00 H +ATOM 47 HB ILE A 3 49.196 -83.735 4.120 1.00 0.00 H +ATOM 48 HG12 ILE A 3 50.949 -86.077 3.324 1.00 0.00 H +ATOM 49 HG13 ILE A 3 49.563 -85.583 2.353 1.00 0.00 H +ATOM 50 HG21 ILE A 3 51.504 -83.963 5.061 1.00 0.00 H +ATOM 51 HG22 ILE A 3 51.037 -85.529 5.724 1.00 0.00 H +ATOM 52 HG23 ILE A 3 50.237 -84.061 6.284 1.00 0.00 H +ATOM 53 HD11 ILE A 3 51.568 -84.481 1.505 1.00 0.00 H +ATOM 54 HD12 ILE A 3 51.921 -83.840 3.110 1.00 0.00 H +ATOM 55 HD13 ILE A 3 50.499 -83.280 2.232 1.00 0.00 H +ATOM 56 N PHE A 4 46.697 -84.837 3.410 1.00 4.55 N +ATOM 57 CA PHE A 4 45.661 -84.942 2.375 1.00 4.68 C +ATOM 58 C PHE A 4 45.838 -83.873 1.303 1.00 5.30 C +ATOM 59 O PHE A 4 46.093 -82.720 1.611 1.00 5.58 O +ATOM 60 CB PHE A 4 44.286 -84.773 3.020 1.00 4.83 C +ATOM 61 CG PHE A 4 44.054 -85.882 4.019 1.00 7.97 C +ATOM 62 CD1 PHE A 4 43.627 -87.140 3.577 1.00 6.69 C +ATOM 63 CD2 PHE A 4 44.262 -85.653 5.384 1.00 8.34 C +ATOM 64 CE1 PHE A 4 43.409 -88.170 4.500 1.00 9.10 C +ATOM 65 CE2 PHE A 4 44.044 -86.684 6.307 1.00 10.61 C +ATOM 66 CZ PHE A 4 43.618 -87.942 5.864 1.00 8.90 C +ATOM 67 H PHE A 4 46.840 -83.976 3.844 1.00 0.00 H +ATOM 68 HA PHE A 4 45.710 -85.916 1.910 1.00 0.00 H +ATOM 69 HB2 PHE A 4 44.241 -83.820 3.524 1.00 0.00 H +ATOM 70 HB3 PHE A 4 43.524 -84.804 2.262 1.00 0.00 H +ATOM 71 HD1 PHE A 4 43.467 -87.317 2.524 1.00 0.00 H +ATOM 72 HD2 PHE A 4 44.591 -84.683 5.726 1.00 0.00 H +ATOM 73 HE1 PHE A 4 43.079 -89.140 4.159 1.00 0.00 H +ATOM 74 HE2 PHE A 4 44.205 -86.509 7.360 1.00 0.00 H +ATOM 75 HZ PHE A 4 43.449 -88.736 6.576 1.00 0.00 H +ATOM 76 N VAL A 5 45.655 -84.261 0.037 1.00 4.44 N +ATOM 77 CA VAL A 5 45.745 -83.308 -1.078 1.00 3.87 C +ATOM 78 C VAL A 5 44.410 -83.296 -1.815 1.00 4.93 C +ATOM 79 O VAL A 5 43.936 -84.337 -2.265 1.00 6.84 O +ATOM 80 CB VAL A 5 46.864 -83.690 -2.053 1.00 2.99 C +ATOM 81 CG1 VAL A 5 46.961 -82.617 -3.148 1.00 5.28 C +ATOM 82 CG2 VAL A 5 48.201 -83.753 -1.302 1.00 9.13 C +ATOM 83 H VAL A 5 45.420 -85.192 -0.152 1.00 0.00 H +ATOM 84 HA VAL A 5 45.944 -82.315 -0.694 1.00 0.00 H +ATOM 85 HB VAL A 5 46.646 -84.649 -2.500 1.00 0.00 H +ATOM 86 HG11 VAL A 5 47.097 -81.647 -2.692 1.00 0.00 H +ATOM 87 HG12 VAL A 5 46.052 -82.613 -3.735 1.00 0.00 H +ATOM 88 HG13 VAL A 5 47.801 -82.832 -3.792 1.00 0.00 H +ATOM 89 HG21 VAL A 5 48.931 -84.270 -1.907 1.00 0.00 H +ATOM 90 HG22 VAL A 5 48.065 -84.282 -0.371 1.00 0.00 H +ATOM 91 HG23 VAL A 5 48.550 -82.748 -1.097 1.00 0.00 H +ATOM 92 N LYS A 6 43.810 -82.113 -1.954 1.00 6.04 N +ATOM 93 CA LYS A 6 42.530 -81.986 -2.660 1.00 6.12 C +ATOM 94 C LYS A 6 42.774 -81.479 -4.080 1.00 6.57 C +ATOM 95 O LYS A 6 43.609 -80.599 -4.301 1.00 5.76 O +ATOM 96 CB LYS A 6 41.593 -81.013 -1.894 1.00 7.45 C +ATOM 97 CG LYS A 6 40.448 -81.792 -1.221 1.00 11.12 C +ATOM 98 CD LYS A 6 39.799 -80.950 -0.118 1.00 14.54 C +ATOM 99 CE LYS A 6 39.526 -79.529 -0.620 1.00 18.84 C +ATOM 100 NZ LYS A 6 38.532 -78.868 0.273 1.00 20.55 N +ATOM 101 H LYS A 6 44.238 -81.311 -1.590 1.00 0.00 H +ATOM 102 HA LYS A 6 42.062 -82.960 -2.729 1.00 0.00 H +ATOM 103 HB2 LYS A 6 42.164 -80.498 -1.135 1.00 0.00 H +ATOM 104 HB3 LYS A 6 41.171 -80.284 -2.574 1.00 0.00 H +ATOM 105 HG2 LYS A 6 39.704 -82.044 -1.962 1.00 0.00 H +ATOM 106 HG3 LYS A 6 40.839 -82.700 -0.786 1.00 0.00 H +ATOM 107 HD2 LYS A 6 38.868 -81.414 0.175 1.00 0.00 H +ATOM 108 HD3 LYS A 6 40.449 -80.918 0.742 1.00 0.00 H +ATOM 109 HE2 LYS A 6 40.445 -78.962 -0.617 1.00 0.00 H +ATOM 110 HE3 LYS A 6 39.133 -79.572 -1.626 1.00 0.00 H +ATOM 111 HZ1 LYS A 6 37.822 -79.564 0.578 1.00 0.00 H +ATOM 112 HZ2 LYS A 6 38.061 -78.096 -0.243 1.00 0.00 H +ATOM 113 HZ3 LYS A 6 39.017 -78.483 1.108 1.00 0.00 H +ATOM 114 N THR A 7 42.028 -82.035 -5.043 1.00 7.41 N +ATOM 115 CA THR A 7 42.159 -81.626 -6.441 1.00 7.48 C +ATOM 116 C THR A 7 41.001 -80.719 -6.848 1.00 8.75 C +ATOM 117 O THR A 7 39.967 -80.648 -6.184 1.00 8.58 O +ATOM 118 CB THR A 7 42.175 -82.844 -7.366 1.00 9.61 C +ATOM 119 OG1 THR A 7 40.885 -83.435 -7.407 1.00 11.78 O +ATOM 120 CG2 THR A 7 43.199 -83.874 -6.884 1.00 9.17 C +ATOM 121 H THR A 7 41.376 -82.721 -4.806 1.00 0.00 H +ATOM 122 HA THR A 7 43.094 -81.090 -6.557 1.00 0.00 H +ATOM 123 HB THR A 7 42.463 -82.530 -8.359 1.00 0.00 H +ATOM 124 HG1 THR A 7 40.885 -84.099 -8.100 1.00 0.00 H +ATOM 125 HG21 THR A 7 42.850 -84.330 -5.970 1.00 0.00 H +ATOM 126 HG22 THR A 7 44.145 -83.383 -6.704 1.00 0.00 H +ATOM 127 HG23 THR A 7 43.327 -84.635 -7.640 1.00 0.00 H +ATOM 128 N LEU A 8 41.211 -80.048 -7.951 1.00 9.84 N +ATOM 129 CA LEU A 8 40.199 -79.140 -8.486 1.00 14.15 C +ATOM 130 C LEU A 8 38.930 -79.895 -8.864 1.00 17.37 C +ATOM 131 O LEU A 8 37.881 -79.282 -9.060 1.00 17.01 O +ATOM 132 CB LEU A 8 40.726 -78.411 -9.721 1.00 16.63 C +ATOM 133 CG LEU A 8 41.937 -77.560 -9.343 1.00 18.88 C +ATOM 134 CD1 LEU A 8 42.544 -76.961 -10.616 1.00 19.31 C +ATOM 135 CD2 LEU A 8 41.524 -76.429 -8.379 1.00 18.59 C +ATOM 136 H LEU A 8 42.085 -80.157 -8.425 1.00 0.00 H +ATOM 137 HA LEU A 8 39.951 -78.412 -7.731 1.00 0.00 H +ATOM 138 HB2 LEU A 8 41.016 -79.136 -10.468 1.00 0.00 H +ATOM 139 HB3 LEU A 8 39.951 -77.775 -10.121 1.00 0.00 H +ATOM 140 HG LEU A 8 42.665 -78.193 -8.867 1.00 0.00 H +ATOM 141 HD11 LEU A 8 42.999 -77.746 -11.201 1.00 0.00 H +ATOM 142 HD12 LEU A 8 43.294 -76.231 -10.348 1.00 0.00 H +ATOM 143 HD13 LEU A 8 41.768 -76.484 -11.195 1.00 0.00 H +ATOM 144 HD21 LEU A 8 41.555 -76.793 -7.362 1.00 0.00 H +ATOM 145 HD22 LEU A 8 40.523 -76.094 -8.610 1.00 0.00 H +ATOM 146 HD23 LEU A 8 42.208 -75.597 -8.477 1.00 0.00 H +ATOM 147 N THR A 9 39.020 -81.224 -8.980 1.00 18.33 N +ATOM 148 CA THR A 9 37.850 -82.025 -9.355 1.00 19.24 C +ATOM 149 C THR A 9 37.130 -82.583 -8.130 1.00 19.48 C +ATOM 150 O THR A 9 36.143 -83.307 -8.254 1.00 23.14 O +ATOM 151 CB THR A 9 38.228 -83.137 -10.335 1.00 18.97 C +ATOM 152 OG1 THR A 9 39.058 -84.081 -9.672 1.00 20.24 O +ATOM 153 CG2 THR A 9 38.983 -82.543 -11.525 1.00 19.70 C +ATOM 154 H THR A 9 39.877 -81.669 -8.817 1.00 0.00 H +ATOM 155 HA THR A 9 37.127 -81.371 -9.825 1.00 0.00 H +ATOM 156 HB THR A 9 37.333 -83.629 -10.683 1.00 0.00 H +ATOM 157 HG1 THR A 9 39.873 -84.162 -10.172 1.00 0.00 H +ATOM 158 HG21 THR A 9 38.320 -81.902 -12.088 1.00 0.00 H +ATOM 159 HG22 THR A 9 39.339 -83.340 -12.160 1.00 0.00 H +ATOM 160 HG23 THR A 9 39.823 -81.966 -11.166 1.00 0.00 H +ATOM 161 N GLY A 10 37.601 -82.196 -6.944 1.00 19.43 N +ATOM 162 CA GLY A 10 36.963 -82.614 -5.698 1.00 18.74 C +ATOM 163 C GLY A 10 37.473 -83.946 -5.159 1.00 17.62 C +ATOM 164 O GLY A 10 36.862 -84.544 -4.273 1.00 19.74 O +ATOM 165 H GLY A 10 38.368 -81.587 -6.907 1.00 0.00 H +ATOM 166 HA2 GLY A 10 37.142 -81.859 -4.948 1.00 0.00 H +ATOM 167 HA3 GLY A 10 35.897 -82.691 -5.862 1.00 0.00 H +ATOM 168 N LYS A 11 38.601 -84.405 -5.700 1.00 13.56 N +ATOM 169 CA LYS A 11 39.169 -85.677 -5.246 1.00 11.91 C +ATOM 170 C LYS A 11 40.154 -85.434 -4.105 1.00 10.18 C +ATOM 171 O LYS A 11 40.885 -84.446 -4.128 1.00 9.10 O +ATOM 172 CB LYS A 11 39.917 -86.377 -6.386 1.00 13.43 C +ATOM 173 CG LYS A 11 40.254 -87.813 -5.982 1.00 16.69 C +ATOM 174 CD LYS A 11 41.001 -88.503 -7.128 1.00 17.92 C +ATOM 175 CE LYS A 11 41.307 -89.951 -6.741 1.00 20.81 C +ATOM 176 NZ LYS A 11 40.036 -90.656 -6.407 1.00 21.93 N +ATOM 177 H LYS A 11 39.066 -83.888 -6.391 1.00 0.00 H +ATOM 178 HA LYS A 11 38.360 -86.319 -4.922 1.00 0.00 H +ATOM 179 HB2 LYS A 11 39.304 -86.380 -7.275 1.00 0.00 H +ATOM 180 HB3 LYS A 11 40.831 -85.841 -6.593 1.00 0.00 H +ATOM 181 HG2 LYS A 11 40.877 -87.802 -5.099 1.00 0.00 H +ATOM 182 HG3 LYS A 11 39.343 -88.353 -5.773 1.00 0.00 H +ATOM 183 HD2 LYS A 11 40.387 -88.489 -8.017 1.00 0.00 H +ATOM 184 HD3 LYS A 11 41.926 -87.981 -7.321 1.00 0.00 H +ATOM 185 HE2 LYS A 11 41.788 -90.451 -7.570 1.00 0.00 H +ATOM 186 HE3 LYS A 11 41.962 -89.964 -5.884 1.00 0.00 H +ATOM 187 HZ1 LYS A 11 39.899 -90.654 -5.377 1.00 0.00 H +ATOM 188 HZ2 LYS A 11 40.084 -91.637 -6.750 1.00 0.00 H +ATOM 189 HZ3 LYS A 11 39.239 -90.167 -6.861 1.00 0.00 H +ATOM 190 N THR A 12 40.201 -86.342 -3.124 1.00 9.63 N +ATOM 191 CA THR A 12 41.150 -86.195 -2.008 1.00 9.85 C +ATOM 192 C THR A 12 42.120 -87.371 -2.020 1.00 11.66 C +ATOM 193 O THR A 12 41.699 -88.528 -2.019 1.00 12.33 O +ATOM 194 CB THR A 12 40.405 -86.140 -0.670 1.00 10.85 C +ATOM 195 OG1 THR A 12 39.518 -85.030 -0.673 1.00 10.91 O +ATOM 196 CG2 THR A 12 41.424 -85.967 0.460 1.00 9.63 C +ATOM 197 H THR A 12 39.614 -87.125 -3.159 1.00 0.00 H +ATOM 198 HA THR A 12 41.714 -85.279 -2.137 1.00 0.00 H +ATOM 199 HB THR A 12 39.850 -87.053 -0.521 1.00 0.00 H +ATOM 200 HG1 THR A 12 39.783 -84.442 -1.385 1.00 0.00 H +ATOM 201 HG21 THR A 12 42.027 -86.859 0.540 1.00 0.00 H +ATOM 202 HG22 THR A 12 40.904 -85.801 1.392 1.00 0.00 H +ATOM 203 HG23 THR A 12 42.060 -85.120 0.248 1.00 0.00 H +ATOM 204 N ILE A 13 43.422 -87.075 -2.011 1.00 10.42 N +ATOM 205 CA ILE A 13 44.443 -88.128 -1.998 1.00 11.84 C +ATOM 206 C ILE A 13 45.158 -88.138 -0.651 1.00 10.55 C +ATOM 207 O ILE A 13 45.503 -87.086 -0.113 1.00 11.92 O +ATOM 208 CB ILE A 13 45.499 -87.913 -3.094 1.00 14.86 C +ATOM 209 CG1 ILE A 13 44.799 -87.492 -4.390 1.00 14.87 C +ATOM 210 CG2 ILE A 13 46.272 -89.214 -3.329 1.00 17.08 C +ATOM 211 CD1 ILE A 13 45.799 -87.458 -5.549 1.00 16.46 C +ATOM 212 H ILE A 13 43.702 -86.135 -2.005 1.00 0.00 H +ATOM 213 HA ILE A 13 43.973 -89.092 -2.136 1.00 0.00 H +ATOM 214 HB ILE A 13 46.189 -87.136 -2.790 1.00 0.00 H +ATOM 215 HG12 ILE A 13 44.011 -88.194 -4.617 1.00 0.00 H +ATOM 216 HG13 ILE A 13 44.377 -86.507 -4.261 1.00 0.00 H +ATOM 217 HG21 ILE A 13 47.169 -89.004 -3.893 1.00 0.00 H +ATOM 218 HG22 ILE A 13 45.654 -89.907 -3.880 1.00 0.00 H +ATOM 219 HG23 ILE A 13 46.540 -89.650 -2.377 1.00 0.00 H +ATOM 220 HD11 ILE A 13 45.407 -86.840 -6.344 1.00 0.00 H +ATOM 221 HD12 ILE A 13 45.956 -88.461 -5.918 1.00 0.00 H +ATOM 222 HD13 ILE A 13 46.739 -87.050 -5.206 1.00 0.00 H +ATOM 223 N THR A 14 45.399 -89.338 -0.121 1.00 9.39 N +ATOM 224 CA THR A 14 46.100 -89.477 1.155 1.00 9.63 C +ATOM 225 C THR A 14 47.536 -89.894 0.882 1.00 11.20 C +ATOM 226 O THR A 14 47.779 -90.821 0.109 1.00 11.63 O +ATOM 227 CB THR A 14 45.415 -90.533 2.027 1.00 10.38 C +ATOM 228 OG1 THR A 14 44.073 -90.140 2.274 1.00 16.30 O +ATOM 229 CG2 THR A 14 46.162 -90.663 3.356 1.00 11.66 C +ATOM 230 H THR A 14 45.117 -90.145 -0.587 1.00 0.00 H +ATOM 231 HA THR A 14 46.098 -88.530 1.679 1.00 0.00 H +ATOM 232 HB THR A 14 45.426 -91.485 1.519 1.00 0.00 H +ATOM 233 HG1 THR A 14 44.024 -89.185 2.188 1.00 0.00 H +ATOM 234 HG21 THR A 14 47.084 -91.202 3.200 1.00 0.00 H +ATOM 235 HG22 THR A 14 45.546 -91.200 4.063 1.00 0.00 H +ATOM 236 HG23 THR A 14 46.380 -89.679 3.744 1.00 0.00 H +ATOM 237 N LEU A 15 48.491 -89.202 1.504 1.00 8.29 N +ATOM 238 CA LEU A 15 49.911 -89.513 1.301 1.00 9.03 C +ATOM 239 C LEU A 15 50.611 -89.738 2.631 1.00 8.59 C +ATOM 240 O LEU A 15 50.291 -89.090 3.626 1.00 7.79 O +ATOM 241 CB LEU A 15 50.594 -88.351 0.573 1.00 11.08 C +ATOM 242 CG LEU A 15 49.934 -88.119 -0.793 1.00 15.79 C +ATOM 243 CD1 LEU A 15 50.531 -86.860 -1.430 1.00 15.88 C +ATOM 244 CD2 LEU A 15 50.178 -89.328 -1.716 1.00 15.27 C +ATOM 245 H LEU A 15 48.242 -88.473 2.109 1.00 0.00 H +ATOM 246 HA LEU A 15 50.005 -90.402 0.694 1.00 0.00 H +ATOM 247 HB2 LEU A 15 50.506 -87.456 1.171 1.00 0.00 H +ATOM 248 HB3 LEU A 15 51.639 -88.583 0.431 1.00 0.00 H +ATOM 249 HG LEU A 15 48.871 -87.977 -0.656 1.00 0.00 H +ATOM 250 HD11 LEU A 15 49.940 -86.576 -2.287 1.00 0.00 H +ATOM 251 HD12 LEU A 15 51.545 -87.062 -1.743 1.00 0.00 H +ATOM 252 HD13 LEU A 15 50.530 -86.056 -0.709 1.00 0.00 H +ATOM 253 HD21 LEU A 15 51.164 -89.733 -1.536 1.00 0.00 H +ATOM 254 HD22 LEU A 15 50.103 -89.020 -2.749 1.00 0.00 H +ATOM 255 HD23 LEU A 15 49.436 -90.087 -1.519 1.00 0.00 H +ATOM 256 N GLU A 16 51.622 -90.607 2.624 1.00 11.04 N +ATOM 257 CA GLU A 16 52.426 -90.852 3.821 1.00 11.50 C +ATOM 258 C GLU A 16 53.720 -90.075 3.622 1.00 10.13 C +ATOM 259 O GLU A 16 54.426 -90.276 2.633 1.00 9.83 O +ATOM 260 CB GLU A 16 52.705 -92.349 3.999 1.00 17.22 C +ATOM 261 CG GLU A 16 53.257 -92.620 5.402 1.00 23.33 C +ATOM 262 CD GLU A 16 54.692 -92.115 5.511 1.00 26.99 C +ATOM 263 OE1 GLU A 16 55.592 -92.881 5.210 1.00 28.90 O +ATOM 264 OE2 GLU A 16 54.870 -90.970 5.892 1.00 28.86 O +ATOM 265 H GLU A 16 51.862 -91.052 1.783 1.00 0.00 H +ATOM 266 HA GLU A 16 51.904 -90.458 4.684 1.00 0.00 H +ATOM 267 HB2 GLU A 16 51.787 -92.902 3.863 1.00 0.00 H +ATOM 268 HB3 GLU A 16 53.428 -92.669 3.264 1.00 0.00 H +ATOM 269 HG2 GLU A 16 52.643 -92.118 6.135 1.00 0.00 H +ATOM 270 HG3 GLU A 16 53.239 -93.683 5.592 1.00 0.00 H +ATOM 271 N VAL A 17 54.016 -89.163 4.544 1.00 8.99 N +ATOM 272 CA VAL A 17 55.214 -88.332 4.435 1.00 8.85 C +ATOM 273 C VAL A 17 55.876 -88.128 5.790 1.00 8.04 C +ATOM 274 O VAL A 17 55.293 -88.405 6.838 1.00 8.99 O +ATOM 275 CB VAL A 17 54.826 -86.958 3.884 1.00 9.78 C +ATOM 276 CG1 VAL A 17 54.249 -87.095 2.474 1.00 12.05 C +ATOM 277 CG2 VAL A 17 53.778 -86.332 4.809 1.00 10.54 C +ATOM 278 H VAL A 17 53.420 -89.045 5.312 1.00 0.00 H +ATOM 279 HA VAL A 17 55.919 -88.788 3.754 1.00 0.00 H +ATOM 280 HB VAL A 17 55.701 -86.325 3.852 1.00 0.00 H +ATOM 281 HG11 VAL A 17 54.953 -87.622 1.847 1.00 0.00 H +ATOM 282 HG12 VAL A 17 54.066 -86.114 2.062 1.00 0.00 H +ATOM 283 HG13 VAL A 17 53.322 -87.647 2.516 1.00 0.00 H +ATOM 284 HG21 VAL A 17 53.401 -85.424 4.362 1.00 0.00 H +ATOM 285 HG22 VAL A 17 54.229 -86.102 5.763 1.00 0.00 H +ATOM 286 HG23 VAL A 17 52.964 -87.026 4.954 1.00 0.00 H +ATOM 287 N GLU A 18 57.081 -87.568 5.741 1.00 7.29 N +ATOM 288 CA GLU A 18 57.832 -87.227 6.948 1.00 7.08 C +ATOM 289 C GLU A 18 58.008 -85.705 6.944 1.00 6.45 C +ATOM 290 O GLU A 18 58.091 -85.116 5.865 1.00 5.28 O +ATOM 291 CB GLU A 18 59.195 -87.931 6.960 1.00 10.28 C +ATOM 292 CG GLU A 18 58.984 -89.445 6.950 1.00 12.65 C +ATOM 293 CD GLU A 18 58.496 -89.873 5.571 1.00 14.15 C +ATOM 294 OE1 GLU A 18 59.252 -89.726 4.625 1.00 14.33 O +ATOM 295 OE2 GLU A 18 57.373 -90.342 5.480 1.00 18.17 O +ATOM 296 H GLU A 18 57.459 -87.332 4.864 1.00 0.00 H +ATOM 297 HA GLU A 18 57.262 -87.530 7.810 1.00 0.00 H +ATOM 298 HB2 GLU A 18 59.782 -87.646 6.099 1.00 0.00 H +ATOM 299 HB3 GLU A 18 59.733 -87.641 7.848 1.00 0.00 H +ATOM 300 HG2 GLU A 18 59.919 -89.946 7.155 1.00 0.00 H +ATOM 301 HG3 GLU A 18 58.232 -89.705 7.680 1.00 0.00 H +ATOM 302 N PRO A 19 58.046 -85.029 8.071 1.00 7.24 N +ATOM 303 CA PRO A 19 58.188 -83.550 8.058 1.00 7.07 C +ATOM 304 C PRO A 19 59.419 -83.087 7.279 1.00 6.65 C +ATOM 305 O PRO A 19 59.478 -81.945 6.821 1.00 6.37 O +ATOM 306 CB PRO A 19 58.274 -83.136 9.542 1.00 7.61 C +ATOM 307 CG PRO A 19 57.699 -84.302 10.293 1.00 8.16 C +ATOM 308 CD PRO A 19 57.970 -85.554 9.444 1.00 7.49 C +ATOM 309 HA PRO A 19 57.298 -83.108 7.626 1.00 0.00 H +ATOM 310 HB2 PRO A 19 59.305 -82.971 9.833 1.00 0.00 H +ATOM 311 HB3 PRO A 19 57.684 -82.248 9.727 1.00 0.00 H +ATOM 312 HG2 PRO A 19 58.157 -84.407 11.268 1.00 0.00 H +ATOM 313 HG3 PRO A 19 56.630 -84.178 10.401 1.00 0.00 H +ATOM 314 HD2 PRO A 19 58.917 -86.015 9.698 1.00 0.00 H +ATOM 315 HD3 PRO A 19 57.155 -86.249 9.532 1.00 0.00 H +ATOM 316 N SER A 20 60.409 -83.969 7.150 1.00 6.80 N +ATOM 317 CA SER A 20 61.642 -83.625 6.445 1.00 6.28 C +ATOM 318 C SER A 20 61.529 -83.851 4.936 1.00 8.45 C +ATOM 319 O SER A 20 62.479 -83.578 4.203 1.00 7.26 O +ATOM 320 CB SER A 20 62.810 -84.436 7.003 1.00 8.57 C +ATOM 321 OG SER A 20 64.024 -83.745 6.740 1.00 11.13 O +ATOM 322 H SER A 20 60.316 -84.860 7.553 1.00 0.00 H +ATOM 323 HA SER A 20 61.853 -82.578 6.613 1.00 0.00 H +ATOM 324 HB2 SER A 20 62.690 -84.543 8.066 1.00 0.00 H +ATOM 325 HB3 SER A 20 62.833 -85.412 6.540 1.00 0.00 H +ATOM 326 HG SER A 20 64.749 -84.288 7.057 1.00 0.00 H +ATOM 327 N ASP A 21 60.374 -84.321 4.457 1.00 7.50 N +ATOM 328 CA ASP A 21 60.214 -84.522 3.020 1.00 7.70 C +ATOM 329 C ASP A 21 60.171 -83.158 2.357 1.00 7.08 C +ATOM 330 O ASP A 21 59.597 -82.197 2.887 1.00 8.11 O +ATOM 331 CB ASP A 21 58.913 -85.278 2.710 1.00 11.00 C +ATOM 332 CG ASP A 21 59.088 -86.771 2.960 1.00 15.32 C +ATOM 333 OD1 ASP A 21 59.504 -87.461 2.044 1.00 14.36 O +ATOM 334 OD2 ASP A 21 58.806 -87.202 4.062 1.00 18.03 O +ATOM 335 H ASP A 21 59.616 -84.495 5.053 1.00 0.00 H +ATOM 336 HA ASP A 21 61.054 -85.088 2.641 1.00 0.00 H +ATOM 337 HB2 ASP A 21 58.123 -84.901 3.343 1.00 0.00 H +ATOM 338 HB3 ASP A 21 58.642 -85.122 1.675 1.00 0.00 H +ATOM 339 N THR A 22 60.753 -83.105 1.158 1.00 5.37 N +ATOM 340 CA THR A 22 60.755 -81.888 0.372 1.00 6.01 C +ATOM 341 C THR A 22 59.479 -81.809 -0.450 1.00 8.01 C +ATOM 342 O THR A 22 58.855 -82.824 -0.746 1.00 8.11 O +ATOM 343 CB THR A 22 61.947 -81.835 -0.578 1.00 8.92 C +ATOM 344 OG1 THR A 22 61.895 -82.936 -1.473 1.00 10.22 O +ATOM 345 CG2 THR A 22 63.266 -81.854 0.194 1.00 9.65 C +ATOM 346 H THR A 22 61.164 -83.913 0.788 1.00 0.00 H +ATOM 347 HA THR A 22 60.803 -81.042 1.024 1.00 0.00 H +ATOM 348 HB THR A 22 61.889 -80.912 -1.135 1.00 0.00 H +ATOM 349 HG1 THR A 22 62.737 -82.985 -1.932 1.00 0.00 H +ATOM 350 HG21 THR A 22 63.220 -82.606 0.967 1.00 0.00 H +ATOM 351 HG22 THR A 22 63.434 -80.885 0.644 1.00 0.00 H +ATOM 352 HG23 THR A 22 64.077 -82.081 -0.482 1.00 0.00 H +ATOM 353 N ILE A 23 59.124 -80.598 -0.837 1.00 8.32 N +ATOM 354 CA ILE A 23 57.943 -80.371 -1.659 1.00 9.92 C +ATOM 355 C ILE A 23 58.102 -81.113 -2.988 1.00 10.01 C +ATOM 356 O ILE A 23 57.152 -81.715 -3.485 1.00 8.71 O +ATOM 357 CB ILE A 23 57.768 -78.865 -1.864 1.00 10.78 C +ATOM 358 CG1 ILE A 23 57.470 -78.177 -0.520 1.00 11.38 C +ATOM 359 CG2 ILE A 23 56.653 -78.586 -2.875 1.00 10.90 C +ATOM 360 CD1 ILE A 23 56.197 -78.727 0.128 1.00 12.30 C +ATOM 361 H ILE A 23 59.680 -79.830 -0.568 1.00 0.00 H +ATOM 362 HA ILE A 23 57.075 -80.770 -1.161 1.00 0.00 H +ATOM 363 HB ILE A 23 58.686 -78.472 -2.247 1.00 0.00 H +ATOM 364 HG12 ILE A 23 58.304 -78.345 0.135 1.00 0.00 H +ATOM 365 HG13 ILE A 23 57.357 -77.116 -0.671 1.00 0.00 H +ATOM 366 HG21 ILE A 23 56.421 -77.531 -2.873 1.00 0.00 H +ATOM 367 HG22 ILE A 23 55.772 -79.149 -2.605 1.00 0.00 H +ATOM 368 HG23 ILE A 23 56.981 -78.880 -3.861 1.00 0.00 H +ATOM 369 HD11 ILE A 23 55.475 -78.988 -0.631 1.00 0.00 H +ATOM 370 HD12 ILE A 23 55.777 -77.975 0.779 1.00 0.00 H +ATOM 371 HD13 ILE A 23 56.445 -79.600 0.705 1.00 0.00 H +ATOM 372 N GLU A 24 59.315 -81.090 -3.546 1.00 9.54 N +ATOM 373 CA GLU A 24 59.582 -81.801 -4.799 1.00 11.81 C +ATOM 374 C GLU A 24 59.303 -83.288 -4.594 1.00 11.14 C +ATOM 375 O GLU A 24 58.783 -83.958 -5.482 1.00 10.62 O +ATOM 376 CB GLU A 24 61.037 -81.599 -5.230 1.00 19.24 C +ATOM 377 CG GLU A 24 61.303 -82.342 -6.542 1.00 27.76 C +ATOM 378 CD GLU A 24 62.731 -82.077 -7.007 1.00 32.92 C +ATOM 379 OE1 GLU A 24 62.929 -81.119 -7.736 1.00 36.51 O +ATOM 380 OE2 GLU A 24 63.607 -82.836 -6.627 1.00 34.80 O +ATOM 381 H GLU A 24 60.045 -80.614 -3.096 1.00 0.00 H +ATOM 382 HA GLU A 24 58.914 -81.420 -5.556 1.00 0.00 H +ATOM 383 HB2 GLU A 24 61.227 -80.547 -5.368 1.00 0.00 H +ATOM 384 HB3 GLU A 24 61.694 -81.983 -4.464 1.00 0.00 H +ATOM 385 HG2 GLU A 24 61.168 -83.403 -6.390 1.00 0.00 H +ATOM 386 HG3 GLU A 24 60.612 -81.996 -7.296 1.00 0.00 H +ATOM 387 N ASN A 25 59.656 -83.793 -3.418 1.00 9.43 N +ATOM 388 CA ASN A 25 59.430 -85.205 -3.122 1.00 10.96 C +ATOM 389 C ASN A 25 57.931 -85.484 -3.057 1.00 9.68 C +ATOM 390 O ASN A 25 57.459 -86.482 -3.597 1.00 9.33 O +ATOM 391 CB ASN A 25 60.096 -85.593 -1.802 1.00 16.78 C +ATOM 392 CG ASN A 25 60.062 -87.106 -1.632 1.00 22.31 C +ATOM 393 OD1 ASN A 25 60.714 -87.832 -2.382 1.00 25.66 O +ATOM 394 ND2 ASN A 25 59.327 -87.627 -0.690 1.00 24.70 N +ATOM 395 H ASN A 25 60.075 -83.210 -2.742 1.00 0.00 H +ATOM 396 HA ASN A 25 59.851 -85.795 -3.921 1.00 0.00 H +ATOM 397 HB2 ASN A 25 61.122 -85.255 -1.805 1.00 0.00 H +ATOM 398 HB3 ASN A 25 59.567 -85.129 -0.983 1.00 0.00 H +ATOM 399 HD21 ASN A 25 58.804 -87.045 -0.102 1.00 0.00 H +ATOM 400 HD22 ASN A 25 59.298 -88.599 -0.571 1.00 0.00 H +ATOM 401 N VAL A 26 57.185 -84.592 -2.409 1.00 6.52 N +ATOM 402 CA VAL A 26 55.738 -84.761 -2.309 1.00 5.53 C +ATOM 403 C VAL A 26 55.128 -84.776 -3.710 1.00 4.42 C +ATOM 404 O VAL A 26 54.267 -85.608 -4.006 1.00 3.40 O +ATOM 405 CB VAL A 26 55.110 -83.652 -1.462 1.00 3.86 C +ATOM 406 CG1 VAL A 26 53.584 -83.740 -1.540 1.00 7.25 C +ATOM 407 CG2 VAL A 26 55.566 -83.789 -0.009 1.00 8.12 C +ATOM 408 H VAL A 26 57.612 -83.806 -2.006 1.00 0.00 H +ATOM 409 HA VAL A 26 55.515 -85.727 -1.884 1.00 0.00 H +ATOM 410 HB VAL A 26 55.427 -82.692 -1.846 1.00 0.00 H +ATOM 411 HG11 VAL A 26 53.253 -83.395 -2.508 1.00 0.00 H +ATOM 412 HG12 VAL A 26 53.147 -83.123 -0.769 1.00 0.00 H +ATOM 413 HG13 VAL A 26 53.275 -84.765 -1.398 1.00 0.00 H +ATOM 414 HG21 VAL A 26 56.627 -83.990 0.019 1.00 0.00 H +ATOM 415 HG22 VAL A 26 55.033 -84.603 0.460 1.00 0.00 H +ATOM 416 HG23 VAL A 26 55.360 -82.872 0.519 1.00 0.00 H +ATOM 417 N LYS A 27 55.582 -83.870 -4.588 1.00 2.64 N +ATOM 418 CA LYS A 27 55.075 -83.825 -5.954 1.00 4.14 C +ATOM 419 C LYS A 27 55.356 -85.159 -6.644 1.00 5.58 C +ATOM 420 O LYS A 27 54.533 -85.663 -7.404 1.00 4.11 O +ATOM 421 CB LYS A 27 55.782 -82.745 -6.772 1.00 3.97 C +ATOM 422 CG LYS A 27 55.458 -81.317 -6.277 1.00 7.45 C +ATOM 423 CD LYS A 27 55.363 -80.374 -7.500 1.00 9.02 C +ATOM 424 CE LYS A 27 55.605 -78.920 -7.071 1.00 12.90 C +ATOM 425 NZ LYS A 27 54.561 -78.511 -6.089 1.00 15.47 N +ATOM 426 H LYS A 27 56.274 -83.235 -4.319 1.00 0.00 H +ATOM 427 HA LYS A 27 54.013 -83.636 -5.944 1.00 0.00 H +ATOM 428 HB2 LYS A 27 56.850 -82.907 -6.720 1.00 0.00 H +ATOM 429 HB3 LYS A 27 55.466 -82.853 -7.801 1.00 0.00 H +ATOM 430 HG2 LYS A 27 54.509 -81.278 -5.765 1.00 0.00 H +ATOM 431 HG3 LYS A 27 56.258 -80.928 -5.659 1.00 0.00 H +ATOM 432 HD2 LYS A 27 56.105 -80.652 -8.236 1.00 0.00 H +ATOM 433 HD3 LYS A 27 54.383 -80.454 -7.934 1.00 0.00 H +ATOM 434 HE2 LYS A 27 56.582 -78.838 -6.616 1.00 0.00 H +ATOM 435 HE3 LYS A 27 55.558 -78.277 -7.937 1.00 0.00 H +ATOM 436 HZ1 LYS A 27 54.313 -79.322 -5.488 1.00 0.00 H +ATOM 437 HZ2 LYS A 27 53.714 -78.185 -6.599 1.00 0.00 H +ATOM 438 HZ3 LYS A 27 54.926 -77.741 -5.494 1.00 0.00 H +ATOM 439 N ALA A 28 56.542 -85.708 -6.382 1.00 6.61 N +ATOM 440 CA ALA A 28 56.943 -86.969 -6.996 1.00 7.74 C +ATOM 441 C ALA A 28 56.009 -88.093 -6.564 1.00 9.17 C +ATOM 442 O ALA A 28 55.652 -88.955 -7.366 1.00 11.45 O +ATOM 443 CB ALA A 28 58.394 -87.306 -6.639 1.00 7.68 C +ATOM 444 H ALA A 28 57.162 -85.250 -5.778 1.00 0.00 H +ATOM 445 HA ALA A 28 56.871 -86.860 -8.068 1.00 0.00 H +ATOM 446 HB1 ALA A 28 58.508 -87.313 -5.565 1.00 0.00 H +ATOM 447 HB2 ALA A 28 59.052 -86.564 -7.067 1.00 0.00 H +ATOM 448 HB3 ALA A 28 58.644 -88.279 -7.034 1.00 0.00 H +ATOM 449 N LYS A 29 55.595 -88.064 -5.306 1.00 8.96 N +ATOM 450 CA LYS A 29 54.676 -89.075 -4.800 1.00 7.90 C +ATOM 451 C LYS A 29 53.330 -88.960 -5.516 1.00 6.92 C +ATOM 452 O LYS A 29 52.732 -89.965 -5.889 1.00 6.87 O +ATOM 453 CB LYS A 29 54.477 -88.908 -3.292 1.00 10.28 C +ATOM 454 CG LYS A 29 55.758 -89.297 -2.552 1.00 14.94 C +ATOM 455 CD LYS A 29 55.545 -89.124 -1.043 1.00 19.69 C +ATOM 456 CE LYS A 29 56.800 -89.569 -0.267 1.00 22.63 C +ATOM 457 NZ LYS A 29 56.623 -90.978 0.184 1.00 24.98 N +ATOM 458 H LYS A 29 55.894 -87.340 -4.715 1.00 0.00 H +ATOM 459 HA LYS A 29 55.088 -90.053 -4.999 1.00 0.00 H +ATOM 460 HB2 LYS A 29 54.233 -87.878 -3.073 1.00 0.00 H +ATOM 461 HB3 LYS A 29 53.667 -89.543 -2.967 1.00 0.00 H +ATOM 462 HG2 LYS A 29 55.997 -90.330 -2.766 1.00 0.00 H +ATOM 463 HG3 LYS A 29 56.569 -88.664 -2.875 1.00 0.00 H +ATOM 464 HD2 LYS A 29 55.340 -88.083 -0.833 1.00 0.00 H +ATOM 465 HD3 LYS A 29 54.703 -89.723 -0.730 1.00 0.00 H +ATOM 466 HE2 LYS A 29 57.676 -89.503 -0.899 1.00 0.00 H +ATOM 467 HE3 LYS A 29 56.937 -88.933 0.597 1.00 0.00 H +ATOM 468 HZ1 LYS A 29 57.402 -91.560 -0.182 1.00 0.00 H +ATOM 469 HZ2 LYS A 29 55.717 -91.344 -0.175 1.00 0.00 H +ATOM 470 HZ3 LYS A 29 56.625 -91.013 1.223 1.00 0.00 H +ATOM 471 N ILE A 30 52.890 -87.720 -5.760 1.00 4.57 N +ATOM 472 CA ILE A 30 51.644 -87.472 -6.487 1.00 5.58 C +ATOM 473 C ILE A 30 51.774 -87.986 -7.924 1.00 7.26 C +ATOM 474 O ILE A 30 50.831 -88.556 -8.464 1.00 9.46 O +ATOM 475 CB ILE A 30 51.287 -85.982 -6.455 1.00 5.36 C +ATOM 476 CG1 ILE A 30 50.874 -85.631 -5.014 1.00 2.94 C +ATOM 477 CG2 ILE A 30 50.126 -85.709 -7.426 1.00 2.78 C +ATOM 478 CD1 ILE A 30 50.477 -84.157 -4.900 1.00 2.00 C +ATOM 479 H ILE A 30 53.431 -86.955 -5.467 1.00 0.00 H +ATOM 480 HA ILE A 30 50.832 -88.026 -6.027 1.00 0.00 H +ATOM 481 HB ILE A 30 52.150 -85.397 -6.737 1.00 0.00 H +ATOM 482 HG12 ILE A 30 50.033 -86.245 -4.726 1.00 0.00 H +ATOM 483 HG13 ILE A 30 51.708 -85.828 -4.356 1.00 0.00 H +ATOM 484 HG21 ILE A 30 49.338 -86.428 -7.254 1.00 0.00 H +ATOM 485 HG22 ILE A 30 50.478 -85.800 -8.443 1.00 0.00 H +ATOM 486 HG23 ILE A 30 49.742 -84.713 -7.273 1.00 0.00 H +ATOM 487 HD11 ILE A 30 50.641 -83.819 -3.888 1.00 0.00 H +ATOM 488 HD12 ILE A 30 49.429 -84.052 -5.149 1.00 0.00 H +ATOM 489 HD13 ILE A 30 51.071 -83.564 -5.580 1.00 0.00 H +ATOM 490 N GLN A 31 52.938 -87.785 -8.543 1.00 7.06 N +ATOM 491 CA GLN A 31 53.153 -88.243 -9.918 1.00 8.67 C +ATOM 492 C GLN A 31 52.975 -89.757 -9.979 1.00 10.90 C +ATOM 493 O GLN A 31 52.358 -90.293 -10.900 1.00 9.63 O +ATOM 494 CB GLN A 31 54.587 -87.897 -10.343 1.00 9.12 C +ATOM 495 CG GLN A 31 54.860 -88.394 -11.770 1.00 10.76 C +ATOM 496 CD GLN A 31 56.287 -88.044 -12.178 1.00 13.78 C +ATOM 497 OE1 GLN A 31 56.708 -88.355 -13.292 1.00 14.48 O +ATOM 498 NE2 GLN A 31 57.068 -87.429 -11.332 1.00 14.76 N +ATOM 499 H GLN A 31 53.665 -87.321 -8.078 1.00 0.00 H +ATOM 500 HA GLN A 31 52.442 -87.761 -10.568 1.00 0.00 H +ATOM 501 HB2 GLN A 31 54.717 -86.825 -10.313 1.00 0.00 H +ATOM 502 HB3 GLN A 31 55.279 -88.363 -9.659 1.00 0.00 H +ATOM 503 HG2 GLN A 31 54.734 -89.465 -11.814 1.00 0.00 H +ATOM 504 HG3 GLN A 31 54.168 -87.923 -12.452 1.00 0.00 H +ATOM 505 HE21 GLN A 31 56.736 -87.193 -10.441 1.00 0.00 H +ATOM 506 HE22 GLN A 31 57.986 -87.204 -11.589 1.00 0.00 H +ATOM 507 N ASP A 32 53.554 -90.427 -9.007 1.00 10.93 N +ATOM 508 CA ASP A 32 53.490 -91.880 -8.969 1.00 14.01 C +ATOM 509 C ASP A 32 52.039 -92.356 -8.892 1.00 14.04 C +ATOM 510 O ASP A 32 51.669 -93.359 -9.502 1.00 13.39 O +ATOM 511 CB ASP A 32 54.235 -92.391 -7.736 1.00 18.01 C +ATOM 512 CG ASP A 32 55.735 -92.174 -7.901 1.00 24.33 C +ATOM 513 OD1 ASP A 32 56.161 -91.944 -9.022 1.00 26.29 O +ATOM 514 OD2 ASP A 32 56.437 -92.243 -6.906 1.00 25.17 O +ATOM 515 H ASP A 32 54.062 -89.934 -8.323 1.00 0.00 H +ATOM 516 HA ASP A 32 53.954 -92.285 -9.855 1.00 0.00 H +ATOM 517 HB2 ASP A 32 53.877 -91.851 -6.873 1.00 0.00 H +ATOM 518 HB3 ASP A 32 54.039 -93.448 -7.622 1.00 0.00 H +ATOM 519 N LYS A 33 51.238 -91.657 -8.092 1.00 14.22 N +ATOM 520 CA LYS A 33 49.841 -92.040 -7.879 1.00 14.00 C +ATOM 521 C LYS A 33 48.875 -91.570 -8.981 1.00 12.37 C +ATOM 522 O LYS A 33 47.925 -92.286 -9.300 1.00 12.17 O +ATOM 523 CB LYS A 33 49.345 -91.464 -6.548 1.00 18.62 C +ATOM 524 CG LYS A 33 50.279 -91.877 -5.380 1.00 24.00 C +ATOM 525 CD LYS A 33 49.449 -92.355 -4.182 1.00 27.61 C +ATOM 526 CE LYS A 33 50.362 -92.558 -2.973 1.00 27.64 C +ATOM 527 NZ LYS A 33 49.532 -92.801 -1.759 1.00 30.06 N +ATOM 528 H LYS A 33 51.605 -90.895 -7.596 1.00 0.00 H +ATOM 529 HA LYS A 33 49.783 -93.115 -7.839 1.00 0.00 H +ATOM 530 HB2 LYS A 33 49.321 -90.388 -6.652 1.00 0.00 H +ATOM 531 HB3 LYS A 33 48.344 -91.820 -6.360 1.00 0.00 H +ATOM 532 HG2 LYS A 33 50.938 -92.675 -5.693 1.00 0.00 H +ATOM 533 HG3 LYS A 33 50.869 -91.028 -5.076 1.00 0.00 H +ATOM 534 HD2 LYS A 33 48.698 -91.615 -3.948 1.00 0.00 H +ATOM 535 HD3 LYS A 33 48.970 -93.290 -4.431 1.00 0.00 H +ATOM 536 HE2 LYS A 33 51.005 -93.408 -3.145 1.00 0.00 H +ATOM 537 HE3 LYS A 33 50.965 -91.675 -2.825 1.00 0.00 H +ATOM 538 HZ1 LYS A 33 49.716 -93.759 -1.400 1.00 0.00 H +ATOM 539 HZ2 LYS A 33 48.525 -92.708 -2.005 1.00 0.00 H +ATOM 540 HZ3 LYS A 33 49.777 -92.106 -1.026 1.00 0.00 H +ATOM 541 N GLU A 34 49.043 -90.344 -9.489 1.00 10.11 N +ATOM 542 CA GLU A 34 48.083 -89.784 -10.466 1.00 10.07 C +ATOM 543 C GLU A 34 48.599 -89.615 -11.903 1.00 9.32 C +ATOM 544 O GLU A 34 47.809 -89.434 -12.829 1.00 11.61 O +ATOM 545 CB GLU A 34 47.614 -88.431 -9.916 1.00 14.77 C +ATOM 546 CG GLU A 34 46.817 -88.670 -8.627 1.00 18.75 C +ATOM 547 CD GLU A 34 45.479 -89.333 -8.941 1.00 22.28 C +ATOM 548 OE1 GLU A 34 45.051 -89.246 -10.080 1.00 21.95 O +ATOM 549 OE2 GLU A 34 44.903 -89.918 -8.039 1.00 25.19 O +ATOM 550 H GLU A 34 49.769 -89.778 -9.145 1.00 0.00 H +ATOM 551 HA GLU A 34 47.217 -90.426 -10.512 1.00 0.00 H +ATOM 552 HB2 GLU A 34 48.481 -87.825 -9.692 1.00 0.00 H +ATOM 553 HB3 GLU A 34 47.009 -87.938 -10.660 1.00 0.00 H +ATOM 554 HG2 GLU A 34 47.414 -89.339 -8.024 1.00 0.00 H +ATOM 555 HG3 GLU A 34 46.653 -87.733 -8.115 1.00 0.00 H +ATOM 556 N GLY A 35 49.909 -89.706 -12.092 1.00 7.22 N +ATOM 557 CA GLY A 35 50.486 -89.594 -13.436 1.00 6.29 C +ATOM 558 C GLY A 35 50.651 -88.141 -13.900 1.00 6.93 C +ATOM 559 O GLY A 35 50.922 -87.879 -15.072 1.00 7.41 O +ATOM 560 H GLY A 35 50.506 -89.871 -11.329 1.00 0.00 H +ATOM 561 HA2 GLY A 35 51.454 -90.071 -13.431 1.00 0.00 H +ATOM 562 HA3 GLY A 35 49.844 -90.101 -14.144 1.00 0.00 H +ATOM 563 N ILE A 36 50.478 -87.211 -12.974 1.00 5.86 N +ATOM 564 CA ILE A 36 50.603 -85.785 -13.293 1.00 6.07 C +ATOM 565 C ILE A 36 52.079 -85.358 -13.173 1.00 6.36 C +ATOM 566 O ILE A 36 52.636 -85.430 -12.077 1.00 6.18 O +ATOM 567 CB ILE A 36 49.770 -84.972 -12.295 1.00 7.47 C +ATOM 568 CG1 ILE A 36 48.328 -85.529 -12.205 1.00 8.52 C +ATOM 569 CG2 ILE A 36 49.716 -83.508 -12.756 1.00 7.36 C +ATOM 570 CD1 ILE A 36 47.714 -85.159 -10.849 1.00 9.49 C +ATOM 571 H ILE A 36 50.245 -87.481 -12.057 1.00 0.00 H +ATOM 572 HA ILE A 36 50.228 -85.603 -14.283 1.00 0.00 H +ATOM 573 HB ILE A 36 50.240 -85.026 -11.322 1.00 0.00 H +ATOM 574 HG12 ILE A 36 47.724 -85.111 -12.998 1.00 0.00 H +ATOM 575 HG13 ILE A 36 48.341 -86.603 -12.300 1.00 0.00 H +ATOM 576 HG21 ILE A 36 50.706 -83.172 -13.031 1.00 0.00 H +ATOM 577 HG22 ILE A 36 49.333 -82.894 -11.961 1.00 0.00 H +ATOM 578 HG23 ILE A 36 49.064 -83.429 -13.613 1.00 0.00 H +ATOM 579 HD11 ILE A 36 47.631 -84.086 -10.773 1.00 0.00 H +ATOM 580 HD12 ILE A 36 48.344 -85.527 -10.054 1.00 0.00 H +ATOM 581 HD13 ILE A 36 46.733 -85.603 -10.766 1.00 0.00 H +ATOM 582 N PRO A 37 52.742 -84.921 -14.234 1.00 8.65 N +ATOM 583 CA PRO A 37 54.177 -84.507 -14.129 1.00 9.18 C +ATOM 584 C PRO A 37 54.387 -83.352 -13.113 1.00 9.85 C +ATOM 585 O PRO A 37 53.643 -82.372 -13.135 1.00 8.51 O +ATOM 586 CB PRO A 37 54.565 -84.075 -15.555 1.00 11.42 C +ATOM 587 CG PRO A 37 53.520 -84.665 -16.451 1.00 9.27 C +ATOM 588 CD PRO A 37 52.241 -84.782 -15.616 1.00 8.33 C +ATOM 589 HA PRO A 37 54.743 -85.359 -13.829 1.00 0.00 H +ATOM 590 HB2 PRO A 37 54.563 -82.994 -15.636 1.00 0.00 H +ATOM 591 HB3 PRO A 37 55.540 -84.464 -15.815 1.00 0.00 H +ATOM 592 HG2 PRO A 37 53.354 -84.026 -17.311 1.00 0.00 H +ATOM 593 HG3 PRO A 37 53.824 -85.650 -16.779 1.00 0.00 H +ATOM 594 HD2 PRO A 37 51.631 -83.892 -15.706 1.00 0.00 H +ATOM 595 HD3 PRO A 37 51.692 -85.662 -15.909 1.00 0.00 H +ATOM 596 N PRO A 38 55.378 -83.447 -12.228 1.00 8.71 N +ATOM 597 CA PRO A 38 55.661 -82.383 -11.203 1.00 9.08 C +ATOM 598 C PRO A 38 55.720 -80.957 -11.771 1.00 9.28 C +ATOM 599 O PRO A 38 55.426 -80.002 -11.052 1.00 6.50 O +ATOM 600 CB PRO A 38 57.036 -82.768 -10.643 1.00 10.31 C +ATOM 601 CG PRO A 38 57.130 -84.243 -10.820 1.00 10.81 C +ATOM 602 CD PRO A 38 56.329 -84.575 -12.083 1.00 12.00 C +ATOM 603 HA PRO A 38 54.904 -82.403 -10.442 1.00 0.00 H +ATOM 604 HB2 PRO A 38 57.825 -82.273 -11.199 1.00 0.00 H +ATOM 605 HB3 PRO A 38 57.103 -82.513 -9.598 1.00 0.00 H +ATOM 606 HG2 PRO A 38 58.165 -84.543 -10.940 1.00 0.00 H +ATOM 607 HG3 PRO A 38 56.692 -84.749 -9.970 1.00 0.00 H +ATOM 608 HD2 PRO A 38 56.978 -84.635 -12.948 1.00 0.00 H +ATOM 609 HD3 PRO A 38 55.794 -85.499 -11.938 1.00 0.00 H +ATOM 610 N ASP A 39 56.124 -80.793 -13.022 1.00 11.20 N +ATOM 611 CA ASP A 39 56.235 -79.448 -13.590 1.00 14.96 C +ATOM 612 C ASP A 39 54.860 -78.844 -13.854 1.00 13.99 C +ATOM 613 O ASP A 39 54.731 -77.633 -14.035 1.00 13.75 O +ATOM 614 CB ASP A 39 57.061 -79.494 -14.879 1.00 24.16 C +ATOM 615 CG ASP A 39 56.251 -80.138 -16.001 1.00 31.06 C +ATOM 616 OD1 ASP A 39 56.321 -81.348 -16.137 1.00 34.22 O +ATOM 617 OD2 ASP A 39 55.573 -79.411 -16.708 1.00 35.55 O +ATOM 618 H ASP A 39 56.382 -81.576 -13.558 1.00 0.00 H +ATOM 619 HA ASP A 39 56.754 -78.837 -12.866 1.00 0.00 H +ATOM 620 HB2 ASP A 39 57.332 -78.488 -15.165 1.00 0.00 H +ATOM 621 HB3 ASP A 39 57.958 -80.071 -14.709 1.00 0.00 H +ATOM 622 N GLN A 40 53.831 -79.691 -13.878 1.00 11.60 N +ATOM 623 CA GLN A 40 52.465 -79.223 -14.127 1.00 10.76 C +ATOM 624 C GLN A 40 51.674 -79.090 -12.830 1.00 8.01 C +ATOM 625 O GLN A 40 50.492 -78.746 -12.846 1.00 8.96 O +ATOM 626 CB GLN A 40 51.731 -80.193 -15.057 1.00 11.14 C +ATOM 627 CG GLN A 40 52.356 -80.144 -16.449 1.00 14.85 C +ATOM 628 CD GLN A 40 51.522 -80.968 -17.425 1.00 16.11 C +ATOM 629 OE1 GLN A 40 51.648 -80.809 -18.639 1.00 20.52 O +ATOM 630 NE2 GLN A 40 50.672 -81.844 -16.963 1.00 18.16 N +ATOM 631 H GLN A 40 53.988 -80.643 -13.710 1.00 0.00 H +ATOM 632 HA GLN A 40 52.505 -78.252 -14.604 1.00 0.00 H +ATOM 633 HB2 GLN A 40 51.807 -81.196 -14.663 1.00 0.00 H +ATOM 634 HB3 GLN A 40 50.691 -79.911 -15.122 1.00 0.00 H +ATOM 635 HG2 GLN A 40 52.395 -79.117 -16.778 1.00 0.00 H +ATOM 636 HG3 GLN A 40 53.356 -80.547 -16.410 1.00 0.00 H +ATOM 637 HE21 GLN A 40 50.574 -81.969 -15.995 1.00 0.00 H +ATOM 638 HE22 GLN A 40 50.131 -82.376 -17.583 1.00 0.00 H +ATOM 639 N GLN A 41 52.322 -79.408 -11.712 1.00 6.52 N +ATOM 640 CA GLN A 41 51.660 -79.370 -10.404 1.00 3.87 C +ATOM 641 C GLN A 41 52.085 -78.183 -9.539 1.00 4.79 C +ATOM 642 O GLN A 41 53.267 -77.853 -9.439 1.00 6.34 O +ATOM 643 CB GLN A 41 52.001 -80.659 -9.650 1.00 4.20 C +ATOM 644 CG GLN A 41 51.246 -81.838 -10.252 1.00 3.20 C +ATOM 645 CD GLN A 41 51.514 -83.089 -9.422 1.00 4.89 C +ATOM 646 OE1 GLN A 41 51.178 -83.132 -8.239 1.00 5.21 O +ATOM 647 NE2 GLN A 41 52.100 -84.116 -9.975 1.00 7.13 N +ATOM 648 H GLN A 41 53.254 -79.709 -11.773 1.00 0.00 H +ATOM 649 HA GLN A 41 50.590 -79.336 -10.548 1.00 0.00 H +ATOM 650 HB2 GLN A 41 53.058 -80.843 -9.737 1.00 0.00 H +ATOM 651 HB3 GLN A 41 51.738 -80.558 -8.607 1.00 0.00 H +ATOM 652 HG2 GLN A 41 50.190 -81.627 -10.256 1.00 0.00 H +ATOM 653 HG3 GLN A 41 51.596 -82.010 -11.256 1.00 0.00 H +ATOM 654 HE21 GLN A 41 52.364 -84.080 -10.918 1.00 0.00 H +ATOM 655 HE22 GLN A 41 52.277 -84.922 -9.446 1.00 0.00 H +ATOM 656 N ARG A 42 51.094 -77.590 -8.869 1.00 5.73 N +ATOM 657 CA ARG A 42 51.319 -76.479 -7.943 1.00 6.97 C +ATOM 658 C ARG A 42 50.678 -76.827 -6.599 1.00 7.15 C +ATOM 659 O ARG A 42 49.482 -77.095 -6.531 1.00 7.33 O +ATOM 660 CB ARG A 42 50.702 -75.178 -8.474 1.00 13.23 C +ATOM 661 CG ARG A 42 51.615 -74.571 -9.536 1.00 21.27 C +ATOM 662 CD ARG A 42 50.901 -73.404 -10.218 1.00 26.14 C +ATOM 663 NE ARG A 42 51.819 -72.706 -11.110 1.00 32.26 N +ATOM 664 CZ ARG A 42 52.563 -73.373 -11.985 1.00 34.32 C +ATOM 665 NH1 ARG A 42 52.095 -74.455 -12.546 1.00 36.39 N +ATOM 666 NH2 ARG A 42 53.761 -72.948 -12.284 1.00 35.30 N +ATOM 667 H ARG A 42 50.183 -77.933 -8.980 1.00 0.00 H +ATOM 668 HA ARG A 42 52.374 -76.338 -7.796 1.00 0.00 H +ATOM 669 HB2 ARG A 42 49.750 -75.400 -8.925 1.00 0.00 H +ATOM 670 HB3 ARG A 42 50.569 -74.473 -7.667 1.00 0.00 H +ATOM 671 HG2 ARG A 42 52.521 -74.218 -9.070 1.00 0.00 H +ATOM 672 HG3 ARG A 42 51.854 -75.322 -10.272 1.00 0.00 H +ATOM 673 HD2 ARG A 42 50.067 -73.779 -10.790 1.00 0.00 H +ATOM 674 HD3 ARG A 42 50.539 -72.719 -9.465 1.00 0.00 H +ATOM 675 HE ARG A 42 51.888 -71.729 -11.064 1.00 0.00 H +ATOM 676 HH11 ARG A 42 51.178 -74.780 -12.317 1.00 0.00 H +ATOM 677 HH12 ARG A 42 52.655 -74.959 -13.204 1.00 0.00 H +ATOM 678 HH21 ARG A 42 54.119 -72.120 -11.855 1.00 0.00 H +ATOM 679 HH22 ARG A 42 54.320 -73.452 -12.943 1.00 0.00 H +ATOM 680 N LEU A 43 51.471 -76.828 -5.525 1.00 4.65 N +ATOM 681 CA LEU A 43 50.972 -77.150 -4.182 1.00 3.51 C +ATOM 682 C LEU A 43 50.832 -75.877 -3.353 1.00 5.56 C +ATOM 683 O LEU A 43 51.745 -75.052 -3.289 1.00 4.19 O +ATOM 684 CB LEU A 43 51.941 -78.135 -3.507 1.00 3.74 C +ATOM 685 CG LEU A 43 51.850 -79.542 -4.118 1.00 6.32 C +ATOM 686 CD1 LEU A 43 52.986 -80.391 -3.540 1.00 9.55 C +ATOM 687 CD2 LEU A 43 50.506 -80.202 -3.752 1.00 6.41 C +ATOM 688 H LEU A 43 52.417 -76.602 -5.637 1.00 0.00 H +ATOM 689 HA LEU A 43 49.999 -77.606 -4.263 1.00 0.00 H +ATOM 690 HB2 LEU A 43 52.953 -77.769 -3.604 1.00 0.00 H +ATOM 691 HB3 LEU A 43 51.674 -78.172 -2.461 1.00 0.00 H +ATOM 692 HG LEU A 43 51.951 -79.480 -5.192 1.00 0.00 H +ATOM 693 HD11 LEU A 43 52.918 -80.398 -2.462 1.00 0.00 H +ATOM 694 HD12 LEU A 43 53.936 -79.972 -3.838 1.00 0.00 H +ATOM 695 HD13 LEU A 43 52.906 -81.402 -3.912 1.00 0.00 H +ATOM 696 HD21 LEU A 43 50.251 -79.967 -2.730 1.00 0.00 H +ATOM 697 HD22 LEU A 43 50.588 -81.274 -3.862 1.00 0.00 H +ATOM 698 HD23 LEU A 43 49.732 -79.841 -4.406 1.00 0.00 H +ATOM 699 N ILE A 44 49.658 -75.722 -2.743 1.00 4.58 N +ATOM 700 CA ILE A 44 49.354 -74.541 -1.935 1.00 5.55 C +ATOM 701 C ILE A 44 48.849 -74.933 -0.550 1.00 5.46 C +ATOM 702 O ILE A 44 48.038 -75.851 -0.407 1.00 6.04 O +ATOM 703 CB ILE A 44 48.300 -73.705 -2.667 1.00 6.80 C +ATOM 704 CG1 ILE A 44 48.794 -73.467 -4.116 1.00 10.31 C +ATOM 705 CG2 ILE A 44 48.091 -72.372 -1.928 1.00 7.39 C +ATOM 706 CD1 ILE A 44 48.199 -72.189 -4.708 1.00 13.90 C +ATOM 707 H ILE A 44 48.967 -76.405 -2.862 1.00 0.00 H +ATOM 708 HA ILE A 44 50.241 -73.932 -1.826 1.00 0.00 H +ATOM 709 HB ILE A 44 47.367 -74.249 -2.690 1.00 0.00 H +ATOM 710 HG12 ILE A 44 49.873 -73.381 -4.124 1.00 0.00 H +ATOM 711 HG13 ILE A 44 48.505 -74.308 -4.730 1.00 0.00 H +ATOM 712 HG21 ILE A 44 48.960 -71.746 -2.062 1.00 0.00 H +ATOM 713 HG22 ILE A 44 47.938 -72.558 -0.875 1.00 0.00 H +ATOM 714 HG23 ILE A 44 47.221 -71.872 -2.328 1.00 0.00 H +ATOM 715 HD11 ILE A 44 47.172 -72.092 -4.394 1.00 0.00 H +ATOM 716 HD12 ILE A 44 48.246 -72.234 -5.785 1.00 0.00 H +ATOM 717 HD13 ILE A 44 48.766 -71.341 -4.356 1.00 0.00 H +ATOM 718 N PHE A 45 49.323 -74.208 0.465 1.00 6.75 N +ATOM 719 CA PHE A 45 48.910 -74.452 1.847 1.00 4.70 C +ATOM 720 C PHE A 45 48.643 -73.128 2.553 1.00 6.34 C +ATOM 721 O PHE A 45 49.475 -72.221 2.534 1.00 5.45 O +ATOM 722 CB PHE A 45 49.987 -75.238 2.602 1.00 5.51 C +ATOM 723 CG PHE A 45 49.600 -75.354 4.059 1.00 5.98 C +ATOM 724 CD1 PHE A 45 48.819 -76.430 4.494 1.00 5.87 C +ATOM 725 CD2 PHE A 45 50.019 -74.379 4.973 1.00 6.86 C +ATOM 726 CE1 PHE A 45 48.457 -76.532 5.843 1.00 6.64 C +ATOM 727 CE2 PHE A 45 49.657 -74.481 6.321 1.00 6.68 C +ATOM 728 CZ PHE A 45 48.876 -75.558 6.756 1.00 6.84 C +ATOM 729 H PHE A 45 49.949 -73.482 0.275 1.00 0.00 H +ATOM 730 HA PHE A 45 47.996 -75.031 1.845 1.00 0.00 H +ATOM 731 HB2 PHE A 45 50.079 -76.225 2.175 1.00 0.00 H +ATOM 732 HB3 PHE A 45 50.929 -74.724 2.523 1.00 0.00 H +ATOM 733 HD1 PHE A 45 48.496 -77.183 3.790 1.00 0.00 H +ATOM 734 HD2 PHE A 45 50.622 -73.548 4.637 1.00 0.00 H +ATOM 735 HE1 PHE A 45 47.855 -77.362 6.178 1.00 0.00 H +ATOM 736 HE2 PHE A 45 49.981 -73.729 7.025 1.00 0.00 H +ATOM 737 HZ PHE A 45 48.596 -75.636 7.796 1.00 0.00 H +ATOM 738 N ALA A 46 47.481 -73.034 3.184 1.00 6.53 N +ATOM 739 CA ALA A 46 47.096 -71.835 3.913 1.00 7.15 C +ATOM 740 C ALA A 46 47.300 -70.572 3.080 1.00 9.00 C +ATOM 741 O ALA A 46 47.694 -69.529 3.600 1.00 11.15 O +ATOM 742 CB ALA A 46 47.880 -71.758 5.224 1.00 8.99 C +ATOM 743 H ALA A 46 46.870 -73.800 3.175 1.00 0.00 H +ATOM 744 HA ALA A 46 46.047 -71.914 4.155 1.00 0.00 H +ATOM 745 HB1 ALA A 46 47.742 -70.784 5.669 1.00 0.00 H +ATOM 746 HB2 ALA A 46 48.929 -71.918 5.026 1.00 0.00 H +ATOM 747 HB3 ALA A 46 47.522 -72.518 5.904 1.00 0.00 H +ATOM 748 N GLY A 47 46.968 -70.662 1.791 1.00 9.35 N +ATOM 749 CA GLY A 47 47.053 -69.501 0.906 1.00 11.68 C +ATOM 750 C GLY A 47 48.453 -69.219 0.358 1.00 11.14 C +ATOM 751 O GLY A 47 48.626 -68.251 -0.382 1.00 13.93 O +ATOM 752 H GLY A 47 46.611 -71.505 1.442 1.00 0.00 H +ATOM 753 HA2 GLY A 47 46.388 -69.646 0.068 1.00 0.00 H +ATOM 754 HA3 GLY A 47 46.719 -68.632 1.455 1.00 0.00 H +ATOM 755 N LYS A 48 49.461 -70.027 0.713 1.00 10.47 N +ATOM 756 CA LYS A 48 50.830 -69.784 0.226 1.00 8.82 C +ATOM 757 C LYS A 48 51.285 -70.884 -0.733 1.00 7.68 C +ATOM 758 O LYS A 48 51.050 -72.068 -0.490 1.00 6.47 O +ATOM 759 CB LYS A 48 51.808 -69.748 1.403 1.00 9.74 C +ATOM 760 CG LYS A 48 51.313 -68.767 2.473 1.00 14.14 C +ATOM 761 CD LYS A 48 52.297 -68.726 3.651 1.00 16.32 C +ATOM 762 CE LYS A 48 52.088 -69.938 4.566 1.00 20.04 C +ATOM 763 NZ LYS A 48 52.903 -69.769 5.802 1.00 23.92 N +ATOM 764 H LYS A 48 49.300 -70.774 1.321 1.00 0.00 H +ATOM 765 HA LYS A 48 50.875 -68.834 -0.289 1.00 0.00 H +ATOM 766 HB2 LYS A 48 51.874 -70.748 1.802 1.00 0.00 H +ATOM 767 HB3 LYS A 48 52.789 -69.448 1.063 1.00 0.00 H +ATOM 768 HG2 LYS A 48 51.232 -67.777 2.046 1.00 0.00 H +ATOM 769 HG3 LYS A 48 50.341 -69.077 2.824 1.00 0.00 H +ATOM 770 HD2 LYS A 48 53.309 -68.733 3.273 1.00 0.00 H +ATOM 771 HD3 LYS A 48 52.135 -67.821 4.218 1.00 0.00 H +ATOM 772 HE2 LYS A 48 51.045 -70.017 4.834 1.00 0.00 H +ATOM 773 HE3 LYS A 48 52.398 -70.837 4.055 1.00 0.00 H +ATOM 774 HZ1 LYS A 48 53.897 -69.991 5.596 1.00 0.00 H +ATOM 775 HZ2 LYS A 48 52.549 -70.410 6.541 1.00 0.00 H +ATOM 776 HZ3 LYS A 48 52.832 -68.786 6.132 1.00 0.00 H +ATOM 777 N GLN A 49 51.969 -70.486 -1.807 1.00 8.89 N +ATOM 778 CA GLN A 49 52.485 -71.455 -2.772 1.00 7.18 C +ATOM 779 C GLN A 49 53.764 -72.058 -2.194 1.00 8.23 C +ATOM 780 O GLN A 49 54.657 -71.330 -1.760 1.00 9.70 O +ATOM 781 CB GLN A 49 52.751 -70.757 -4.109 1.00 11.67 C +ATOM 782 CG GLN A 49 52.861 -71.796 -5.228 1.00 15.82 C +ATOM 783 CD GLN A 49 53.126 -71.104 -6.561 1.00 20.21 C +ATOM 784 OE1 GLN A 49 54.229 -71.194 -7.100 1.00 23.23 O +ATOM 785 NE2 GLN A 49 52.173 -70.419 -7.131 1.00 20.67 N +ATOM 786 H GLN A 49 52.152 -69.531 -1.944 1.00 0.00 H +ATOM 787 HA GLN A 49 51.753 -72.239 -2.910 1.00 0.00 H +ATOM 788 HB2 GLN A 49 51.930 -70.082 -4.300 1.00 0.00 H +ATOM 789 HB3 GLN A 49 53.671 -70.194 -4.044 1.00 0.00 H +ATOM 790 HG2 GLN A 49 53.673 -72.474 -5.009 1.00 0.00 H +ATOM 791 HG3 GLN A 49 51.937 -72.352 -5.293 1.00 0.00 H +ATOM 792 HE21 GLN A 49 51.294 -70.352 -6.703 1.00 0.00 H +ATOM 793 HE22 GLN A 49 52.336 -69.972 -7.988 1.00 0.00 H +ATOM 794 N LEU A 50 53.845 -73.387 -2.176 1.00 6.51 N +ATOM 795 CA LEU A 50 55.020 -74.068 -1.629 1.00 7.41 C +ATOM 796 C LEU A 50 56.112 -74.241 -2.690 1.00 8.27 C +ATOM 797 O LEU A 50 55.828 -74.586 -3.837 1.00 8.34 O +ATOM 798 CB LEU A 50 54.611 -75.440 -1.087 1.00 7.13 C +ATOM 799 CG LEU A 50 53.422 -75.287 -0.133 1.00 7.53 C +ATOM 800 CD1 LEU A 50 52.960 -76.672 0.335 1.00 8.14 C +ATOM 801 CD2 LEU A 50 53.828 -74.438 1.081 1.00 9.11 C +ATOM 802 H LEU A 50 53.099 -73.918 -2.522 1.00 0.00 H +ATOM 803 HA LEU A 50 55.422 -73.491 -0.810 1.00 0.00 H +ATOM 804 HB2 LEU A 50 54.338 -76.093 -1.904 1.00 0.00 H +ATOM 805 HB3 LEU A 50 55.444 -75.867 -0.560 1.00 0.00 H +ATOM 806 HG LEU A 50 52.617 -74.802 -0.664 1.00 0.00 H +ATOM 807 HD11 LEU A 50 53.648 -77.050 1.077 1.00 0.00 H +ATOM 808 HD12 LEU A 50 52.932 -77.349 -0.508 1.00 0.00 H +ATOM 809 HD13 LEU A 50 51.973 -76.595 0.766 1.00 0.00 H +ATOM 810 HD21 LEU A 50 53.161 -74.638 1.905 1.00 0.00 H +ATOM 811 HD22 LEU A 50 53.771 -73.391 0.824 1.00 0.00 H +ATOM 812 HD23 LEU A 50 54.837 -74.682 1.372 1.00 0.00 H +ATOM 813 N GLU A 51 57.367 -73.980 -2.296 1.00 9.43 N +ATOM 814 CA GLU A 51 58.498 -74.093 -3.231 1.00 11.90 C +ATOM 815 C GLU A 51 59.129 -75.487 -3.204 1.00 11.49 C +ATOM 816 O GLU A 51 59.082 -76.185 -2.193 1.00 9.88 O +ATOM 817 CB GLU A 51 59.556 -73.033 -2.919 1.00 16.56 C +ATOM 818 CG GLU A 51 59.016 -71.650 -3.290 1.00 26.06 C +ATOM 819 CD GLU A 51 59.982 -70.566 -2.823 1.00 29.86 C +ATOM 820 OE1 GLU A 51 61.078 -70.912 -2.414 1.00 32.13 O +ATOM 821 OE2 GLU A 51 59.612 -69.405 -2.882 1.00 33.44 O +ATOM 822 H GLU A 51 57.533 -73.689 -1.377 1.00 0.00 H +ATOM 823 HA GLU A 51 58.123 -73.928 -4.232 1.00 0.00 H +ATOM 824 HB2 GLU A 51 59.796 -73.067 -1.867 1.00 0.00 H +ATOM 825 HB3 GLU A 51 60.443 -73.231 -3.501 1.00 0.00 H +ATOM 826 HG2 GLU A 51 58.914 -71.600 -4.365 1.00 0.00 H +ATOM 827 HG3 GLU A 51 58.049 -71.491 -2.836 1.00 0.00 H +ATOM 828 N ASP A 52 59.679 -75.887 -4.356 1.00 12.71 N +ATOM 829 CA ASP A 52 60.277 -77.217 -4.505 1.00 16.56 C +ATOM 830 C ASP A 52 61.560 -77.411 -3.680 1.00 15.83 C +ATOM 831 O ASP A 52 61.958 -78.548 -3.427 1.00 17.21 O +ATOM 832 CB ASP A 52 60.559 -77.484 -5.983 1.00 21.05 C +ATOM 833 CG ASP A 52 59.242 -77.628 -6.733 1.00 25.12 C +ATOM 834 OD1 ASP A 52 58.224 -77.277 -6.163 1.00 28.37 O +ATOM 835 OD2 ASP A 52 59.271 -78.087 -7.863 1.00 25.82 O +ATOM 836 H ASP A 52 59.657 -75.299 -5.133 1.00 0.00 H +ATOM 837 HA ASP A 52 59.577 -77.948 -4.160 1.00 0.00 H +ATOM 838 HB2 ASP A 52 61.123 -76.671 -6.407 1.00 0.00 H +ATOM 839 HB3 ASP A 52 61.114 -78.397 -6.076 1.00 0.00 H +ATOM 840 N GLY A 53 62.216 -76.329 -3.272 1.00 15.00 N +ATOM 841 CA GLY A 53 63.461 -76.445 -2.489 1.00 11.77 C +ATOM 842 C GLY A 53 63.224 -76.377 -0.972 1.00 11.10 C +ATOM 843 O GLY A 53 64.182 -76.362 -0.198 1.00 11.25 O +ATOM 844 H GLY A 53 61.871 -75.441 -3.502 1.00 0.00 H +ATOM 845 HA2 GLY A 53 63.942 -77.388 -2.717 1.00 0.00 H +ATOM 846 HA3 GLY A 53 64.117 -75.640 -2.782 1.00 0.00 H +ATOM 847 N ARG A 54 61.966 -76.337 -0.549 1.00 8.53 N +ATOM 848 CA ARG A 54 61.643 -76.270 0.893 1.00 9.05 C +ATOM 849 C ARG A 54 60.997 -77.578 1.387 1.00 8.96 C +ATOM 850 O ARG A 54 60.556 -78.397 0.581 1.00 11.60 O +ATOM 851 CB ARG A 54 60.669 -75.120 1.115 1.00 7.97 C +ATOM 852 CG ARG A 54 61.307 -73.783 0.712 1.00 9.62 C +ATOM 853 CD ARG A 54 62.146 -73.194 1.848 1.00 12.20 C +ATOM 854 NE ARG A 54 61.280 -72.747 2.935 1.00 18.23 N +ATOM 855 CZ ARG A 54 60.716 -71.541 2.914 1.00 22.08 C +ATOM 856 NH1 ARG A 54 61.448 -70.483 2.694 1.00 25.50 N +ATOM 857 NH2 ARG A 54 59.432 -71.415 3.115 1.00 23.38 N +ATOM 858 H ARG A 54 61.232 -76.355 -1.204 1.00 0.00 H +ATOM 859 HA ARG A 54 62.543 -76.097 1.462 1.00 0.00 H +ATOM 860 HB2 ARG A 54 59.798 -75.291 0.504 1.00 0.00 H +ATOM 861 HB3 ARG A 54 60.381 -75.085 2.155 1.00 0.00 H +ATOM 862 HG2 ARG A 54 61.910 -73.908 -0.179 1.00 0.00 H +ATOM 863 HG3 ARG A 54 60.539 -73.088 0.411 1.00 0.00 H +ATOM 864 HD2 ARG A 54 62.828 -73.943 2.218 1.00 0.00 H +ATOM 865 HD3 ARG A 54 62.715 -72.356 1.472 1.00 0.00 H +ATOM 866 HE ARG A 54 61.111 -73.344 3.693 1.00 0.00 H +ATOM 867 HH11 ARG A 54 62.431 -70.579 2.541 1.00 0.00 H +ATOM 868 HH12 ARG A 54 61.025 -69.577 2.676 1.00 0.00 H +ATOM 869 HH21 ARG A 54 58.870 -72.225 3.284 1.00 0.00 H +ATOM 870 HH22 ARG A 54 59.009 -70.508 3.097 1.00 0.00 H +ATOM 871 N THR A 55 60.940 -77.767 2.726 1.00 9.05 N +ATOM 872 CA THR A 55 60.329 -78.976 3.320 1.00 9.03 C +ATOM 873 C THR A 55 58.985 -78.668 3.984 1.00 8.15 C +ATOM 874 O THR A 55 58.636 -77.513 4.223 1.00 5.91 O +ATOM 875 CB THR A 55 61.213 -79.600 4.408 1.00 11.15 C +ATOM 876 OG1 THR A 55 61.385 -78.678 5.475 1.00 11.95 O +ATOM 877 CG2 THR A 55 62.580 -79.985 3.831 1.00 11.71 C +ATOM 878 H THR A 55 61.304 -77.078 3.316 1.00 0.00 H +ATOM 879 HA THR A 55 60.169 -79.708 2.556 1.00 0.00 H +ATOM 880 HB THR A 55 60.725 -80.492 4.769 1.00 0.00 H +ATOM 881 HG1 THR A 55 60.980 -79.054 6.260 1.00 0.00 H +ATOM 882 HG21 THR A 55 63.213 -79.112 3.791 1.00 0.00 H +ATOM 883 HG22 THR A 55 62.454 -80.387 2.836 1.00 0.00 H +ATOM 884 HG23 THR A 55 63.038 -80.734 4.466 1.00 0.00 H +ATOM 885 N LEU A 56 58.256 -79.744 4.304 1.00 6.91 N +ATOM 886 CA LEU A 56 56.955 -79.620 4.975 1.00 8.29 C +ATOM 887 C LEU A 56 57.102 -78.915 6.324 1.00 8.05 C +ATOM 888 O LEU A 56 56.267 -78.082 6.678 1.00 10.17 O +ATOM 889 CB LEU A 56 56.332 -81.003 5.224 1.00 6.60 C +ATOM 890 CG LEU A 56 56.069 -81.737 3.904 1.00 7.73 C +ATOM 891 CD1 LEU A 56 55.610 -83.165 4.218 1.00 9.85 C +ATOM 892 CD2 LEU A 56 54.971 -81.021 3.106 1.00 8.64 C +ATOM 893 H LEU A 56 58.604 -80.636 4.075 1.00 0.00 H +ATOM 894 HA LEU A 56 56.282 -79.039 4.375 1.00 0.00 H +ATOM 895 HB2 LEU A 56 57.010 -81.593 5.823 1.00 0.00 H +ATOM 896 HB3 LEU A 56 55.400 -80.882 5.756 1.00 0.00 H +ATOM 897 HG LEU A 56 56.984 -81.781 3.332 1.00 0.00 H +ATOM 898 HD11 LEU A 56 56.358 -83.660 4.819 1.00 0.00 H +ATOM 899 HD12 LEU A 56 55.472 -83.709 3.295 1.00 0.00 H +ATOM 900 HD13 LEU A 56 54.676 -83.132 4.760 1.00 0.00 H +ATOM 901 HD21 LEU A 56 55.381 -80.157 2.618 1.00 0.00 H +ATOM 902 HD22 LEU A 56 54.182 -80.712 3.774 1.00 0.00 H +ATOM 903 HD23 LEU A 56 54.567 -81.692 2.363 1.00 0.00 H +ATOM 904 N SER A 57 58.143 -79.254 7.094 1.00 8.92 N +ATOM 905 CA SER A 57 58.315 -78.629 8.406 1.00 9.00 C +ATOM 906 C SER A 57 58.484 -77.115 8.300 1.00 9.44 C +ATOM 907 O SER A 57 58.080 -76.379 9.200 1.00 10.91 O +ATOM 908 CB SER A 57 59.492 -79.229 9.178 1.00 10.32 C +ATOM 909 OG SER A 57 59.239 -80.595 9.454 1.00 13.59 O +ATOM 910 H SER A 57 58.772 -79.936 6.804 1.00 0.00 H +ATOM 911 HA SER A 57 57.409 -78.805 8.964 1.00 0.00 H +ATOM 912 HB2 SER A 57 60.389 -79.149 8.588 1.00 0.00 H +ATOM 913 HB3 SER A 57 59.623 -78.680 10.099 1.00 0.00 H +ATOM 914 HG SER A 57 59.694 -80.822 10.267 1.00 0.00 H +ATOM 915 N ASP A 58 59.081 -76.655 7.218 1.00 9.11 N +ATOM 916 CA ASP A 58 59.294 -75.222 7.038 1.00 7.91 C +ATOM 917 C ASP A 58 57.961 -74.474 7.002 1.00 9.12 C +ATOM 918 O ASP A 58 57.891 -73.303 7.375 1.00 8.61 O +ATOM 919 CB ASP A 58 60.065 -74.970 5.740 1.00 8.41 C +ATOM 920 CG ASP A 58 61.504 -75.455 5.886 1.00 11.50 C +ATOM 921 OD1 ASP A 58 61.948 -75.598 7.013 1.00 10.05 O +ATOM 922 OD2 ASP A 58 62.139 -75.677 4.869 1.00 11.70 O +ATOM 923 H ASP A 58 59.395 -77.284 6.530 1.00 0.00 H +ATOM 924 HA ASP A 58 59.879 -74.851 7.865 1.00 0.00 H +ATOM 925 HB2 ASP A 58 59.588 -75.492 4.925 1.00 0.00 H +ATOM 926 HB3 ASP A 58 60.068 -73.915 5.512 1.00 0.00 H +ATOM 927 N TYR A 59 56.902 -75.154 6.551 1.00 7.97 N +ATOM 928 CA TYR A 59 55.571 -74.537 6.471 1.00 8.45 C +ATOM 929 C TYR A 59 54.684 -74.937 7.651 1.00 10.98 C +ATOM 930 O TYR A 59 53.468 -74.748 7.612 1.00 12.95 O +ATOM 931 CB TYR A 59 54.863 -74.940 5.178 1.00 7.94 C +ATOM 932 CG TYR A 59 55.543 -74.279 4.012 1.00 6.91 C +ATOM 933 CD1 TYR A 59 55.126 -73.012 3.585 1.00 6.98 C +ATOM 934 CD2 TYR A 59 56.591 -74.928 3.361 1.00 4.59 C +ATOM 935 CE1 TYR A 59 55.762 -72.396 2.502 1.00 6.52 C +ATOM 936 CE2 TYR A 59 57.226 -74.314 2.282 1.00 5.39 C +ATOM 937 CZ TYR A 59 56.814 -73.047 1.850 1.00 6.76 C +ATOM 938 OH TYR A 59 57.444 -72.442 0.781 1.00 7.63 O +ATOM 939 H TYR A 59 57.013 -76.089 6.277 1.00 0.00 H +ATOM 940 HA TYR A 59 55.680 -73.462 6.493 1.00 0.00 H +ATOM 941 HB2 TYR A 59 54.910 -76.012 5.057 1.00 0.00 H +ATOM 942 HB3 TYR A 59 53.831 -74.626 5.218 1.00 0.00 H +ATOM 943 HD1 TYR A 59 54.313 -72.512 4.091 1.00 0.00 H +ATOM 944 HD2 TYR A 59 56.911 -75.905 3.692 1.00 0.00 H +ATOM 945 HE1 TYR A 59 55.441 -71.419 2.171 1.00 0.00 H +ATOM 946 HE2 TYR A 59 58.029 -74.818 1.782 1.00 0.00 H +ATOM 947 HH TYR A 59 57.746 -73.131 0.185 1.00 0.00 H +ATOM 948 N ASN A 60 55.297 -75.490 8.701 1.00 12.38 N +ATOM 949 CA ASN A 60 54.581 -75.922 9.898 1.00 13.94 C +ATOM 950 C ASN A 60 53.378 -76.798 9.558 1.00 14.16 C +ATOM 951 O ASN A 60 52.330 -76.698 10.196 1.00 14.26 O +ATOM 952 CB ASN A 60 54.122 -74.716 10.721 1.00 19.23 C +ATOM 953 CG ASN A 60 55.327 -73.908 11.193 1.00 22.65 C +ATOM 954 OD1 ASN A 60 55.416 -72.710 10.925 1.00 25.45 O +ATOM 955 ND2 ASN A 60 56.260 -74.494 11.894 1.00 24.09 N +ATOM 956 H ASN A 60 56.262 -75.617 8.670 1.00 0.00 H +ATOM 957 HA ASN A 60 55.264 -76.503 10.497 1.00 0.00 H +ATOM 958 HB2 ASN A 60 53.487 -74.088 10.112 1.00 0.00 H +ATOM 959 HB3 ASN A 60 53.566 -75.061 11.579 1.00 0.00 H +ATOM 960 HD21 ASN A 60 56.183 -75.446 12.114 1.00 0.00 H +ATOM 961 HD22 ASN A 60 57.036 -73.980 12.202 1.00 0.00 H +ATOM 962 N ILE A 61 53.541 -77.677 8.574 1.00 11.08 N +ATOM 963 CA ILE A 61 52.461 -78.585 8.195 1.00 11.78 C +ATOM 964 C ILE A 61 52.468 -79.764 9.168 1.00 13.74 C +ATOM 965 O ILE A 61 53.490 -80.427 9.346 1.00 14.60 O +ATOM 966 CB ILE A 61 52.651 -79.020 6.735 1.00 11.80 C +ATOM 967 CG1 ILE A 61 52.508 -77.784 5.845 1.00 11.56 C +ATOM 968 CG2 ILE A 61 51.588 -80.046 6.341 1.00 13.29 C +ATOM 969 CD1 ILE A 61 52.902 -78.114 4.402 1.00 11.42 C +ATOM 970 H ILE A 61 54.409 -77.738 8.120 1.00 0.00 H +ATOM 971 HA ILE A 61 51.517 -78.068 8.300 1.00 0.00 H +ATOM 972 HB ILE A 61 53.635 -79.446 6.613 1.00 0.00 H +ATOM 973 HG12 ILE A 61 51.482 -77.446 5.868 1.00 0.00 H +ATOM 974 HG13 ILE A 61 53.147 -76.999 6.218 1.00 0.00 H +ATOM 975 HG21 ILE A 61 50.615 -79.589 6.409 1.00 0.00 H +ATOM 976 HG22 ILE A 61 51.636 -80.897 7.004 1.00 0.00 H +ATOM 977 HG23 ILE A 61 51.762 -80.372 5.326 1.00 0.00 H +ATOM 978 HD11 ILE A 61 52.403 -79.019 4.090 1.00 0.00 H +ATOM 979 HD12 ILE A 61 53.971 -78.255 4.345 1.00 0.00 H +ATOM 980 HD13 ILE A 61 52.611 -77.300 3.754 1.00 0.00 H +ATOM 981 N GLN A 62 51.328 -79.987 9.838 1.00 13.97 N +ATOM 982 CA GLN A 62 51.198 -81.046 10.848 1.00 15.52 C +ATOM 983 C GLN A 62 50.323 -82.205 10.363 1.00 13.94 C +ATOM 984 O GLN A 62 49.685 -82.128 9.313 1.00 12.15 O +ATOM 985 CB GLN A 62 50.582 -80.434 12.107 1.00 19.53 C +ATOM 986 CG GLN A 62 51.553 -79.420 12.719 1.00 26.38 C +ATOM 987 CD GLN A 62 52.799 -80.133 13.236 1.00 30.61 C +ATOM 988 OE1 GLN A 62 52.702 -81.224 13.797 1.00 33.23 O +ATOM 989 NE2 GLN A 62 53.971 -79.578 13.083 1.00 32.71 N +ATOM 990 H GLN A 62 50.562 -79.400 9.671 1.00 0.00 H +ATOM 991 HA GLN A 62 52.180 -81.430 11.080 1.00 0.00 H +ATOM 992 HB2 GLN A 62 49.657 -79.937 11.853 1.00 0.00 H +ATOM 993 HB3 GLN A 62 50.380 -81.217 12.823 1.00 0.00 H +ATOM 994 HG2 GLN A 62 51.835 -78.699 11.966 1.00 0.00 H +ATOM 995 HG3 GLN A 62 51.068 -78.913 13.540 1.00 0.00 H +ATOM 996 HE21 GLN A 62 54.047 -78.709 12.638 1.00 0.00 H +ATOM 997 HE22 GLN A 62 54.774 -80.032 13.415 1.00 0.00 H +ATOM 998 N LYS A 63 50.335 -83.289 11.142 1.00 11.73 N +ATOM 999 CA LYS A 63 49.561 -84.469 10.759 1.00 11.97 C +ATOM 1000 C LYS A 63 48.110 -84.108 10.449 1.00 10.41 C +ATOM 1001 O LYS A 63 47.512 -83.248 11.097 1.00 9.59 O +ATOM 1002 CB LYS A 63 49.569 -85.561 11.833 1.00 13.73 C +ATOM 1003 CG LYS A 63 49.007 -85.002 13.142 1.00 16.98 C +ATOM 1004 CD LYS A 63 49.044 -86.092 14.215 1.00 20.19 C +ATOM 1005 CE LYS A 63 48.318 -85.601 15.469 1.00 23.42 C +ATOM 1006 NZ LYS A 63 48.257 -86.702 16.471 1.00 25.97 N +ATOM 1007 H LYS A 63 50.895 -83.300 11.943 1.00 0.00 H +ATOM 1008 HA LYS A 63 50.008 -84.889 9.869 1.00 0.00 H +ATOM 1009 HB2 LYS A 63 48.959 -86.390 11.505 1.00 0.00 H +ATOM 1010 HB3 LYS A 63 50.580 -85.901 11.999 1.00 0.00 H +ATOM 1011 HG2 LYS A 63 49.605 -84.160 13.460 1.00 0.00 H +ATOM 1012 HG3 LYS A 63 47.987 -84.684 12.991 1.00 0.00 H +ATOM 1013 HD2 LYS A 63 48.557 -86.981 13.841 1.00 0.00 H +ATOM 1014 HD3 LYS A 63 50.070 -86.320 14.462 1.00 0.00 H +ATOM 1015 HE2 LYS A 63 48.852 -84.762 15.889 1.00 0.00 H +ATOM 1016 HE3 LYS A 63 47.316 -85.297 15.209 1.00 0.00 H +ATOM 1017 HZ1 LYS A 63 47.467 -87.336 16.241 1.00 0.00 H +ATOM 1018 HZ2 LYS A 63 48.115 -86.299 17.420 1.00 0.00 H +ATOM 1019 HZ3 LYS A 63 49.147 -87.240 16.452 1.00 0.00 H +ATOM 1020 N GLU A 64 47.571 -84.771 9.430 1.00 10.04 N +ATOM 1021 CA GLU A 64 46.201 -84.548 8.972 1.00 10.94 C +ATOM 1022 C GLU A 64 46.003 -83.164 8.367 1.00 9.74 C +ATOM 1023 O GLU A 64 44.870 -82.695 8.254 1.00 9.42 O +ATOM 1024 CB GLU A 64 45.135 -84.760 10.049 1.00 18.31 C +ATOM 1025 CG GLU A 64 45.155 -86.219 10.508 1.00 24.16 C +ATOM 1026 CD GLU A 64 43.900 -86.518 11.321 1.00 29.00 C +ATOM 1027 OE1 GLU A 64 43.870 -86.151 12.485 1.00 31.72 O +ATOM 1028 OE2 GLU A 64 42.987 -87.110 10.769 1.00 32.61 O +ATOM 1029 H GLU A 64 48.121 -85.429 8.956 1.00 0.00 H +ATOM 1030 HA GLU A 64 45.996 -85.222 8.154 1.00 0.00 H +ATOM 1031 HB2 GLU A 64 45.338 -84.111 10.887 1.00 0.00 H +ATOM 1032 HB3 GLU A 64 44.160 -84.528 9.647 1.00 0.00 H +ATOM 1033 HG2 GLU A 64 45.180 -86.857 9.639 1.00 0.00 H +ATOM 1034 HG3 GLU A 64 46.022 -86.398 11.127 1.00 0.00 H +ATOM 1035 N SER A 65 47.076 -82.540 7.907 1.00 6.85 N +ATOM 1036 CA SER A 65 46.973 -81.253 7.236 1.00 6.90 C +ATOM 1037 C SER A 65 46.476 -81.501 5.820 1.00 4.72 C +ATOM 1038 O SER A 65 46.761 -82.543 5.227 1.00 3.91 O +ATOM 1039 CB SER A 65 48.331 -80.561 7.207 1.00 7.28 C +ATOM 1040 OG SER A 65 48.660 -80.104 8.513 1.00 10.56 O +ATOM 1041 H SER A 65 47.948 -82.975 7.998 1.00 0.00 H +ATOM 1042 HA SER A 65 46.259 -80.621 7.744 1.00 0.00 H +ATOM 1043 HB2 SER A 65 49.081 -81.265 6.883 1.00 0.00 H +ATOM 1044 HB3 SER A 65 48.294 -79.734 6.512 1.00 0.00 H +ATOM 1045 HG SER A 65 47.959 -79.518 8.807 1.00 0.00 H +ATOM 1046 N THR A 66 45.736 -80.533 5.271 1.00 4.48 N +ATOM 1047 CA THR A 66 45.206 -80.643 3.914 1.00 3.80 C +ATOM 1048 C THR A 66 45.919 -79.657 2.992 1.00 4.60 C +ATOM 1049 O THR A 66 45.946 -78.453 3.243 1.00 5.33 O +ATOM 1050 CB THR A 66 43.703 -80.348 3.902 1.00 2.85 C +ATOM 1051 OG1 THR A 66 43.031 -81.282 4.734 1.00 2.15 O +ATOM 1052 CG2 THR A 66 43.165 -80.450 2.473 1.00 3.40 C +ATOM 1053 H THR A 66 45.547 -79.724 5.785 1.00 0.00 H +ATOM 1054 HA THR A 66 45.369 -81.646 3.535 1.00 0.00 H +ATOM 1055 HB THR A 66 43.533 -79.348 4.272 1.00 0.00 H +ATOM 1056 HG1 THR A 66 42.890 -80.870 5.589 1.00 0.00 H +ATOM 1057 HG21 THR A 66 43.607 -81.303 1.977 1.00 0.00 H +ATOM 1058 HG22 THR A 66 43.414 -79.550 1.931 1.00 0.00 H +ATOM 1059 HG23 THR A 66 42.092 -80.567 2.501 1.00 0.00 H +ATOM 1060 N LEU A 67 46.458 -80.191 1.900 1.00 4.17 N +ATOM 1061 CA LEU A 67 47.143 -79.398 0.883 1.00 3.85 C +ATOM 1062 C LEU A 67 46.198 -79.262 -0.302 1.00 3.80 C +ATOM 1063 O LEU A 67 45.308 -80.088 -0.502 1.00 5.54 O +ATOM 1064 CB LEU A 67 48.435 -80.123 0.447 1.00 7.18 C +ATOM 1065 CG LEU A 67 49.631 -79.633 1.260 1.00 9.67 C +ATOM 1066 CD1 LEU A 67 49.419 -79.919 2.747 1.00 8.12 C +ATOM 1067 CD2 LEU A 67 50.899 -80.340 0.775 1.00 11.66 C +ATOM 1068 H LEU A 67 46.365 -81.152 1.747 1.00 0.00 H +ATOM 1069 HA LEU A 67 47.369 -78.414 1.273 1.00 0.00 H +ATOM 1070 HB2 LEU A 67 48.313 -81.182 0.606 1.00 0.00 H +ATOM 1071 HB3 LEU A 67 48.624 -79.940 -0.603 1.00 0.00 H +ATOM 1072 HG LEU A 67 49.741 -78.581 1.107 1.00 0.00 H +ATOM 1073 HD11 LEU A 67 50.260 -79.541 3.308 1.00 0.00 H +ATOM 1074 HD12 LEU A 67 49.335 -80.985 2.900 1.00 0.00 H +ATOM 1075 HD13 LEU A 67 48.516 -79.434 3.085 1.00 0.00 H +ATOM 1076 HD21 LEU A 67 51.747 -79.986 1.342 1.00 0.00 H +ATOM 1077 HD22 LEU A 67 51.051 -80.124 -0.272 1.00 0.00 H +ATOM 1078 HD23 LEU A 67 50.794 -81.404 0.910 1.00 0.00 H +ATOM 1079 N HIS A 68 46.408 -78.214 -1.101 1.00 2.94 N +ATOM 1080 CA HIS A 68 45.595 -77.965 -2.287 1.00 4.17 C +ATOM 1081 C HIS A 68 46.481 -78.084 -3.519 1.00 5.32 C +ATOM 1082 O HIS A 68 47.560 -77.496 -3.571 1.00 7.70 O +ATOM 1083 CB HIS A 68 44.999 -76.557 -2.231 1.00 5.57 C +ATOM 1084 CG HIS A 68 44.021 -76.454 -1.098 1.00 9.95 C +ATOM 1085 ND1 HIS A 68 44.403 -76.010 0.156 1.00 13.74 N +ATOM 1086 CD2 HIS A 68 42.678 -76.722 -1.010 1.00 12.79 C +ATOM 1087 CE1 HIS A 68 43.313 -76.021 0.939 1.00 14.75 C +ATOM 1088 NE2 HIS A 68 42.232 -76.447 0.280 1.00 16.30 N +ATOM 1089 H HIS A 68 47.135 -77.593 -0.897 1.00 0.00 H +ATOM 1090 HA HIS A 68 44.800 -78.697 -2.343 1.00 0.00 H +ATOM 1091 HB2 HIS A 68 45.795 -75.846 -2.073 1.00 0.00 H +ATOM 1092 HB3 HIS A 68 44.508 -76.331 -3.164 1.00 0.00 H +ATOM 1093 HD1 HIS A 68 45.305 -75.737 0.424 1.00 0.00 H +ATOM 1094 HD2 HIS A 68 42.062 -77.091 -1.817 1.00 0.00 H +ATOM 1095 HE1 HIS A 68 43.311 -75.715 1.972 1.00 0.00 H +ATOM 1096 N LEU A 69 46.026 -78.842 -4.513 1.00 5.29 N +ATOM 1097 CA LEU A 69 46.794 -79.025 -5.746 1.00 3.97 C +ATOM 1098 C LEU A 69 46.149 -78.230 -6.872 1.00 5.07 C +ATOM 1099 O LEU A 69 44.937 -78.297 -7.076 1.00 4.34 O +ATOM 1100 CB LEU A 69 46.832 -80.514 -6.128 1.00 6.08 C +ATOM 1101 CG LEU A 69 47.480 -80.730 -7.500 1.00 7.37 C +ATOM 1102 CD1 LEU A 69 48.902 -80.169 -7.513 1.00 6.87 C +ATOM 1103 CD2 LEU A 69 47.527 -82.232 -7.792 1.00 9.96 C +ATOM 1104 H LEU A 69 45.161 -79.287 -4.419 1.00 0.00 H +ATOM 1105 HA LEU A 69 47.803 -78.666 -5.607 1.00 0.00 H +ATOM 1106 HB2 LEU A 69 47.380 -81.055 -5.375 1.00 0.00 H +ATOM 1107 HB3 LEU A 69 45.821 -80.896 -6.157 1.00 0.00 H +ATOM 1108 HG LEU A 69 46.893 -80.242 -8.255 1.00 0.00 H +ATOM 1109 HD11 LEU A 69 48.868 -79.095 -7.598 1.00 0.00 H +ATOM 1110 HD12 LEU A 69 49.436 -80.573 -8.355 1.00 0.00 H +ATOM 1111 HD13 LEU A 69 49.408 -80.446 -6.604 1.00 0.00 H +ATOM 1112 HD21 LEU A 69 48.222 -82.708 -7.117 1.00 0.00 H +ATOM 1113 HD22 LEU A 69 47.848 -82.391 -8.811 1.00 0.00 H +ATOM 1114 HD23 LEU A 69 46.543 -82.656 -7.654 1.00 0.00 H +ATOM 1115 N VAL A 70 46.978 -77.485 -7.626 1.00 4.29 N +ATOM 1116 CA VAL A 70 46.545 -76.677 -8.762 1.00 6.26 C +ATOM 1117 C VAL A 70 47.274 -77.184 -9.998 1.00 9.22 C +ATOM 1118 O VAL A 70 48.490 -77.364 -10.000 1.00 9.36 O +ATOM 1119 CB VAL A 70 46.874 -75.208 -8.477 1.00 8.69 C +ATOM 1120 CG1 VAL A 70 47.044 -74.404 -9.772 1.00 9.76 C +ATOM 1121 CG2 VAL A 70 45.767 -74.579 -7.642 1.00 8.54 C +ATOM 1122 H VAL A 70 47.927 -77.485 -7.422 1.00 0.00 H +ATOM 1123 HA VAL A 70 45.491 -76.806 -8.910 1.00 0.00 H +ATOM 1124 HB VAL A 70 47.770 -75.187 -7.901 1.00 0.00 H +ATOM 1125 HG11 VAL A 70 47.062 -73.348 -9.542 1.00 0.00 H +ATOM 1126 HG12 VAL A 70 46.219 -74.612 -10.436 1.00 0.00 H +ATOM 1127 HG13 VAL A 70 47.970 -74.682 -10.252 1.00 0.00 H +ATOM 1128 HG21 VAL A 70 46.129 -73.650 -7.227 1.00 0.00 H +ATOM 1129 HG22 VAL A 70 45.500 -75.251 -6.842 1.00 0.00 H +ATOM 1130 HG23 VAL A 70 44.907 -74.389 -8.263 1.00 0.00 H +ATOM 1131 N LEU A 71 46.495 -77.429 -11.032 1.00 12.71 N +ATOM 1132 CA LEU A 71 47.012 -77.944 -12.301 1.00 16.06 C +ATOM 1133 C LEU A 71 47.153 -76.823 -13.329 1.00 18.09 C +ATOM 1134 O LEU A 71 46.218 -76.056 -13.557 1.00 19.26 O +ATOM 1135 CB LEU A 71 46.056 -79.010 -12.847 1.00 17.10 C +ATOM 1136 CG LEU A 71 45.909 -80.158 -11.835 1.00 19.37 C +ATOM 1137 CD1 LEU A 71 44.921 -81.190 -12.387 1.00 17.51 C +ATOM 1138 CD2 LEU A 71 47.271 -80.831 -11.584 1.00 19.57 C +ATOM 1139 H LEU A 71 45.539 -77.265 -10.935 1.00 0.00 H +ATOM 1140 HA LEU A 71 47.982 -78.391 -12.143 1.00 0.00 H +ATOM 1141 HB2 LEU A 71 45.089 -78.564 -13.027 1.00 0.00 H +ATOM 1142 HB3 LEU A 71 46.448 -79.400 -13.774 1.00 0.00 H +ATOM 1143 HG LEU A 71 45.526 -79.763 -10.905 1.00 0.00 H +ATOM 1144 HD11 LEU A 71 44.614 -81.855 -11.592 1.00 0.00 H +ATOM 1145 HD12 LEU A 71 45.398 -81.761 -13.170 1.00 0.00 H +ATOM 1146 HD13 LEU A 71 44.054 -80.684 -12.787 1.00 0.00 H +ATOM 1147 HD21 LEU A 71 47.809 -80.281 -10.826 1.00 0.00 H +ATOM 1148 HD22 LEU A 71 47.848 -80.843 -12.497 1.00 0.00 H +ATOM 1149 HD23 LEU A 71 47.120 -81.847 -11.244 1.00 0.00 H +ATOM 1150 N ARG A 72 48.328 -76.744 -13.956 1.00 21.47 N +ATOM 1151 CA ARG A 72 48.595 -75.726 -14.977 1.00 25.83 C +ATOM 1152 C ARG A 72 48.659 -76.392 -16.355 1.00 27.74 C +ATOM 1153 O ARG A 72 49.342 -77.401 -16.527 1.00 30.65 O +ATOM 1154 CB ARG A 72 49.923 -75.027 -14.670 1.00 28.49 C +ATOM 1155 CG ARG A 72 50.172 -73.921 -15.696 1.00 31.79 C +ATOM 1156 CD ARG A 72 51.496 -73.227 -15.387 1.00 34.05 C +ATOM 1157 NE ARG A 72 51.743 -72.166 -16.362 1.00 35.08 N +ATOM 1158 CZ ARG A 72 52.412 -71.063 -16.036 1.00 34.67 C +ATOM 1159 NH1 ARG A 72 53.283 -71.092 -15.065 1.00 34.97 N +ATOM 1160 NH2 ARG A 72 52.194 -69.952 -16.686 1.00 35.02 N +ATOM 1161 H ARG A 72 49.030 -77.392 -13.735 1.00 0.00 H +ATOM 1162 HA ARG A 72 47.804 -74.989 -14.973 1.00 0.00 H +ATOM 1163 HB2 ARG A 72 49.882 -74.597 -13.680 1.00 0.00 H +ATOM 1164 HB3 ARG A 72 50.727 -75.746 -14.718 1.00 0.00 H +ATOM 1165 HG2 ARG A 72 50.215 -74.347 -16.684 1.00 0.00 H +ATOM 1166 HG3 ARG A 72 49.370 -73.199 -15.649 1.00 0.00 H +ATOM 1167 HD2 ARG A 72 51.450 -72.804 -14.394 1.00 0.00 H +ATOM 1168 HD3 ARG A 72 52.296 -73.952 -15.429 1.00 0.00 H +ATOM 1169 HE ARG A 72 51.410 -72.270 -17.278 1.00 0.00 H +ATOM 1170 HH11 ARG A 72 53.449 -71.943 -14.567 1.00 0.00 H +ATOM 1171 HH12 ARG A 72 53.784 -70.263 -14.819 1.00 0.00 H +ATOM 1172 HH21 ARG A 72 51.525 -69.930 -17.429 1.00 0.00 H +ATOM 1173 HH22 ARG A 72 52.697 -69.123 -16.441 1.00 0.00 H +ATOM 1174 N LEU A 73 47.925 -75.843 -17.330 0.45 28.93 N +ATOM 1175 CA LEU A 73 47.892 -76.422 -18.683 0.45 30.76 C +ATOM 1176 C LEU A 73 48.790 -75.659 -19.654 0.45 32.18 C +ATOM 1177 O LEU A 73 48.494 -75.574 -20.846 0.45 32.31 O +ATOM 1178 CB LEU A 73 46.456 -76.420 -19.224 0.45 30.53 C +ATOM 1179 CG LEU A 73 45.600 -77.462 -18.482 0.45 30.16 C +ATOM 1180 CD1 LEU A 73 45.226 -76.951 -17.083 0.45 29.57 C +ATOM 1181 CD2 LEU A 73 44.321 -77.722 -19.284 0.45 29.11 C +ATOM 1182 H LEU A 73 47.383 -75.050 -17.135 1.00 0.00 H +ATOM 1183 HA LEU A 73 48.242 -77.441 -18.637 1.00 0.00 H +ATOM 1184 HB2 LEU A 73 46.026 -75.438 -19.096 1.00 0.00 H +ATOM 1185 HB3 LEU A 73 46.475 -76.664 -20.277 1.00 0.00 H +ATOM 1186 HG LEU A 73 46.155 -78.384 -18.388 1.00 0.00 H +ATOM 1187 HD11 LEU A 73 46.078 -77.040 -16.427 1.00 0.00 H +ATOM 1188 HD12 LEU A 73 44.412 -77.542 -16.691 1.00 0.00 H +ATOM 1189 HD13 LEU A 73 44.921 -75.917 -17.140 1.00 0.00 H +ATOM 1190 HD21 LEU A 73 43.745 -76.811 -19.349 1.00 0.00 H +ATOM 1191 HD22 LEU A 73 43.735 -78.484 -18.792 1.00 0.00 H +ATOM 1192 HD23 LEU A 73 44.581 -78.055 -20.279 1.00 0.00 H +ATOM 1193 N ARG A 74 49.882 -75.115 -19.146 0.45 33.82 N +ATOM 1194 CA ARG A 74 50.813 -74.369 -19.990 0.45 35.33 C +ATOM 1195 C ARG A 74 52.177 -74.257 -19.315 0.45 36.22 C +ATOM 1196 O ARG A 74 52.291 -74.412 -18.099 0.45 36.70 O +ATOM 1197 CB ARG A 74 50.245 -72.973 -20.267 0.45 36.91 C +ATOM 1198 CG ARG A 74 51.255 -72.143 -21.064 0.45 38.62 C +ATOM 1199 CD ARG A 74 50.587 -70.855 -21.546 0.45 39.75 C +ATOM 1200 NE ARG A 74 51.585 -69.941 -22.101 0.45 41.13 N +ATOM 1201 CZ ARG A 74 52.127 -68.973 -21.365 0.45 41.91 C +ATOM 1202 NH1 ARG A 74 51.463 -67.872 -21.143 0.45 41.93 N +ATOM 1203 NH2 ARG A 74 53.323 -69.124 -20.866 0.45 42.75 N +ATOM 1204 H ARG A 74 50.071 -75.223 -18.195 1.00 0.00 H +ATOM 1205 HA ARG A 74 50.930 -74.889 -20.929 1.00 0.00 H +ATOM 1206 HB2 ARG A 74 49.330 -73.065 -20.834 1.00 0.00 H +ATOM 1207 HB3 ARG A 74 50.037 -72.479 -19.330 1.00 0.00 H +ATOM 1208 HG2 ARG A 74 52.094 -71.895 -20.431 1.00 0.00 H +ATOM 1209 HG3 ARG A 74 51.599 -72.710 -21.916 1.00 0.00 H +ATOM 1210 HD2 ARG A 74 49.862 -71.095 -22.309 1.00 0.00 H +ATOM 1211 HD3 ARG A 74 50.082 -70.383 -20.714 1.00 0.00 H +ATOM 1212 HE ARG A 74 51.861 -70.044 -23.037 1.00 0.00 H +ATOM 1213 HH11 ARG A 74 50.546 -67.755 -21.524 1.00 0.00 H +ATOM 1214 HH12 ARG A 74 51.871 -67.145 -20.591 1.00 0.00 H +ATOM 1215 HH21 ARG A 74 53.833 -69.967 -21.035 1.00 0.00 H +ATOM 1216 HH22 ARG A 74 53.729 -68.397 -20.311 1.00 0.00 H +ATOM 1217 N GLY A 75 53.209 -73.981 -20.110 0.25 36.31 N +ATOM 1218 CA GLY A 75 54.563 -73.842 -19.577 0.25 36.07 C +ATOM 1219 C GLY A 75 55.288 -75.184 -19.575 0.25 36.16 C +ATOM 1220 O GLY A 75 56.490 -75.249 -19.319 0.25 36.26 O +ATOM 1221 H GLY A 75 53.057 -73.863 -21.071 1.00 0.00 H +ATOM 1222 HA2 GLY A 75 55.114 -73.144 -20.191 1.00 0.00 H +ATOM 1223 HA3 GLY A 75 54.518 -73.465 -18.565 1.00 0.00 H +ATOM 1224 N GLY A 76 54.550 -76.252 -19.861 0.25 36.05 N +ATOM 1225 CA GLY A 76 55.139 -77.587 -19.886 0.25 36.19 C +ATOM 1226 C GLY A 76 56.224 -77.681 -20.954 0.25 36.20 C +ATOM 1227 O GLY A 76 57.338 -78.041 -20.610 1.00 0.00 O +ATOM 1228 OXT GLY A 76 55.925 -77.391 -22.102 1.00 0.00 O +ATOM 1229 H GLY A 76 53.596 -76.142 -20.056 1.00 0.00 H +ATOM 1230 HA2 GLY A 76 55.571 -77.803 -18.919 1.00 0.00 H +ATOM 1231 HA3 GLY A 76 54.369 -78.311 -20.102 1.00 0.00 H +TER 1232 GLY A 76 +ENDMDL +MODEL 7 +ATOM 1 N MET A 1 53.488 -87.741 9.771 1.00 9.67 N +ATOM 2 CA MET A 1 52.191 -87.034 9.969 1.00 10.38 C +ATOM 3 C MET A 1 51.362 -87.117 8.693 1.00 9.62 C +ATOM 4 O MET A 1 51.902 -87.262 7.596 1.00 9.62 O +ATOM 5 CB MET A 1 52.458 -85.568 10.323 1.00 13.77 C +ATOM 6 CG MET A 1 53.289 -84.909 9.222 1.00 16.29 C +ATOM 7 SD MET A 1 53.806 -83.262 9.773 1.00 17.17 S +ATOM 8 CE MET A 1 53.714 -82.432 8.167 1.00 16.11 C +ATOM 9 H1 MET A 1 53.894 -87.472 8.852 1.00 0.00 H +ATOM 10 H2 MET A 1 53.329 -88.770 9.793 1.00 0.00 H +ATOM 11 H3 MET A 1 54.148 -87.476 10.529 1.00 0.00 H +ATOM 12 HA MET A 1 51.647 -87.504 10.774 1.00 0.00 H +ATOM 13 HB2 MET A 1 51.517 -85.047 10.422 1.00 0.00 H +ATOM 14 HB3 MET A 1 52.996 -85.516 11.255 1.00 0.00 H +ATOM 15 HG2 MET A 1 54.163 -85.511 9.022 1.00 0.00 H +ATOM 16 HG3 MET A 1 52.698 -84.820 8.322 1.00 0.00 H +ATOM 17 HE1 MET A 1 52.694 -82.456 7.809 1.00 0.00 H +ATOM 18 HE2 MET A 1 54.353 -82.938 7.462 1.00 0.00 H +ATOM 19 HE3 MET A 1 54.040 -81.406 8.275 1.00 0.00 H +ATOM 20 N GLN A 2 50.043 -87.023 8.847 1.00 9.27 N +ATOM 21 CA GLN A 2 49.129 -87.088 7.708 1.00 9.07 C +ATOM 22 C GLN A 2 48.742 -85.683 7.268 1.00 8.72 C +ATOM 23 O GLN A 2 48.499 -84.796 8.090 1.00 8.22 O +ATOM 24 CB GLN A 2 47.864 -87.853 8.104 1.00 14.46 C +ATOM 25 CG GLN A 2 48.193 -89.334 8.295 1.00 17.01 C +ATOM 26 CD GLN A 2 47.002 -90.051 8.924 1.00 20.10 C +ATOM 27 OE1 GLN A 2 46.068 -89.405 9.398 1.00 21.89 O +ATOM 28 NE2 GLN A 2 46.977 -91.355 8.951 1.00 19.49 N +ATOM 29 H GLN A 2 49.681 -86.916 9.751 1.00 0.00 H +ATOM 30 HA GLN A 2 49.610 -87.611 6.893 1.00 0.00 H +ATOM 31 HB2 GLN A 2 47.476 -87.450 9.029 1.00 0.00 H +ATOM 32 HB3 GLN A 2 47.122 -87.748 7.327 1.00 0.00 H +ATOM 33 HG2 GLN A 2 48.415 -89.779 7.336 1.00 0.00 H +ATOM 34 HG3 GLN A 2 49.051 -89.431 8.943 1.00 0.00 H +ATOM 35 HE21 GLN A 2 47.719 -91.868 8.569 1.00 0.00 H +ATOM 36 HE22 GLN A 2 46.214 -91.822 9.352 1.00 0.00 H +ATOM 37 N ILE A 3 48.660 -85.507 5.946 1.00 5.87 N +ATOM 38 CA ILE A 3 48.272 -84.233 5.348 1.00 5.07 C +ATOM 39 C ILE A 3 47.170 -84.486 4.316 1.00 4.01 C +ATOM 40 O ILE A 3 46.929 -85.631 3.924 1.00 4.61 O +ATOM 41 CB ILE A 3 49.484 -83.539 4.712 1.00 6.55 C +ATOM 42 CG1 ILE A 3 50.082 -84.404 3.596 1.00 4.72 C +ATOM 43 CG2 ILE A 3 50.548 -83.302 5.788 1.00 5.58 C +ATOM 44 CD1 ILE A 3 51.106 -83.593 2.794 1.00 10.83 C +ATOM 45 H ILE A 3 48.842 -86.261 5.351 1.00 0.00 H +ATOM 46 HA ILE A 3 47.872 -83.583 6.114 1.00 0.00 H +ATOM 47 HB ILE A 3 49.168 -82.586 4.315 1.00 0.00 H +ATOM 48 HG12 ILE A 3 50.567 -85.266 4.030 1.00 0.00 H +ATOM 49 HG13 ILE A 3 49.299 -84.730 2.934 1.00 0.00 H +ATOM 50 HG21 ILE A 3 50.942 -84.251 6.123 1.00 0.00 H +ATOM 51 HG22 ILE A 3 50.104 -82.782 6.625 1.00 0.00 H +ATOM 52 HG23 ILE A 3 51.349 -82.704 5.378 1.00 0.00 H +ATOM 53 HD11 ILE A 3 51.835 -84.263 2.364 1.00 0.00 H +ATOM 54 HD12 ILE A 3 51.608 -82.886 3.442 1.00 0.00 H +ATOM 55 HD13 ILE A 3 50.603 -83.061 2.004 1.00 0.00 H +ATOM 56 N PHE A 4 46.508 -83.410 3.875 1.00 4.55 N +ATOM 57 CA PHE A 4 45.430 -83.532 2.879 1.00 4.68 C +ATOM 58 C PHE A 4 45.699 -82.649 1.664 1.00 5.30 C +ATOM 59 O PHE A 4 46.133 -81.513 1.800 1.00 5.58 O +ATOM 60 CB PHE A 4 44.101 -83.117 3.512 1.00 4.83 C +ATOM 61 CG PHE A 4 43.761 -84.055 4.646 1.00 7.97 C +ATOM 62 CD1 PHE A 4 43.106 -85.263 4.377 1.00 6.69 C +ATOM 63 CD2 PHE A 4 44.095 -83.719 5.963 1.00 8.34 C +ATOM 64 CE1 PHE A 4 42.785 -86.135 5.424 1.00 9.10 C +ATOM 65 CE2 PHE A 4 43.774 -84.591 7.010 1.00 10.61 C +ATOM 66 CZ PHE A 4 43.119 -85.799 6.740 1.00 8.90 C +ATOM 67 H PHE A 4 46.760 -82.522 4.188 1.00 0.00 H +ATOM 68 HA PHE A 4 45.354 -84.560 2.553 1.00 0.00 H +ATOM 69 HB2 PHE A 4 44.180 -82.109 3.890 1.00 0.00 H +ATOM 70 HB3 PHE A 4 43.319 -83.154 2.773 1.00 0.00 H +ATOM 71 HD1 PHE A 4 42.848 -85.522 3.361 1.00 0.00 H +ATOM 72 HD2 PHE A 4 44.600 -82.787 6.171 1.00 0.00 H +ATOM 73 HE1 PHE A 4 42.280 -87.066 5.215 1.00 0.00 H +ATOM 74 HE2 PHE A 4 44.031 -84.333 8.027 1.00 0.00 H +ATOM 75 HZ PHE A 4 42.872 -86.471 7.548 1.00 0.00 H +ATOM 76 N VAL A 5 45.398 -83.174 0.472 1.00 4.44 N +ATOM 77 CA VAL A 5 45.567 -82.408 -0.771 1.00 3.87 C +ATOM 78 C VAL A 5 44.225 -82.327 -1.486 1.00 4.93 C +ATOM 79 O VAL A 5 43.614 -83.349 -1.790 1.00 6.84 O +ATOM 80 CB VAL A 5 46.585 -83.076 -1.699 1.00 2.99 C +ATOM 81 CG1 VAL A 5 46.811 -82.182 -2.926 1.00 5.28 C +ATOM 82 CG2 VAL A 5 47.917 -83.257 -0.968 1.00 9.13 C +ATOM 83 H VAL A 5 45.030 -84.079 0.422 1.00 0.00 H +ATOM 84 HA VAL A 5 45.904 -81.405 -0.542 1.00 0.00 H +ATOM 85 HB VAL A 5 46.208 -84.039 -2.017 1.00 0.00 H +ATOM 86 HG11 VAL A 5 47.589 -82.606 -3.545 1.00 0.00 H +ATOM 87 HG12 VAL A 5 47.106 -81.195 -2.605 1.00 0.00 H +ATOM 88 HG13 VAL A 5 45.896 -82.115 -3.499 1.00 0.00 H +ATOM 89 HG21 VAL A 5 47.813 -84.030 -0.221 1.00 0.00 H +ATOM 90 HG22 VAL A 5 48.197 -82.326 -0.488 1.00 0.00 H +ATOM 91 HG23 VAL A 5 48.679 -83.542 -1.677 1.00 0.00 H +ATOM 92 N LYS A 6 43.777 -81.107 -1.780 1.00 6.04 N +ATOM 93 CA LYS A 6 42.510 -80.920 -2.492 1.00 6.12 C +ATOM 94 C LYS A 6 42.778 -80.658 -3.975 1.00 6.57 C +ATOM 95 O LYS A 6 43.712 -79.937 -4.329 1.00 5.76 O +ATOM 96 CB LYS A 6 41.716 -79.735 -1.898 1.00 7.45 C +ATOM 97 CG LYS A 6 40.822 -80.207 -0.737 1.00 11.12 C +ATOM 98 CD LYS A 6 39.815 -79.113 -0.371 1.00 14.54 C +ATOM 99 CE LYS A 6 40.524 -77.765 -0.221 1.00 18.84 C +ATOM 100 NZ LYS A 6 39.629 -76.813 0.497 1.00 20.55 N +ATOM 101 H LYS A 6 44.312 -80.325 -1.536 1.00 0.00 H +ATOM 102 HA LYS A 6 41.920 -81.820 -2.416 1.00 0.00 H +ATOM 103 HB2 LYS A 6 42.413 -78.998 -1.526 1.00 0.00 H +ATOM 104 HB3 LYS A 6 41.104 -79.291 -2.671 1.00 0.00 H +ATOM 105 HG2 LYS A 6 40.275 -81.089 -1.038 1.00 0.00 H +ATOM 106 HG3 LYS A 6 41.425 -80.438 0.128 1.00 0.00 H +ATOM 107 HD2 LYS A 6 39.068 -79.043 -1.146 1.00 0.00 H +ATOM 108 HD3 LYS A 6 39.339 -79.370 0.563 1.00 0.00 H +ATOM 109 HE2 LYS A 6 41.436 -77.897 0.340 1.00 0.00 H +ATOM 110 HE3 LYS A 6 40.755 -77.372 -1.200 1.00 0.00 H +ATOM 111 HZ1 LYS A 6 38.726 -76.736 -0.012 1.00 0.00 H +ATOM 112 HZ2 LYS A 6 40.084 -75.878 0.542 1.00 0.00 H +ATOM 113 HZ3 LYS A 6 39.453 -77.162 1.460 1.00 0.00 H +ATOM 114 N THR A 7 41.942 -81.248 -4.841 1.00 7.41 N +ATOM 115 CA THR A 7 42.082 -81.073 -6.286 1.00 7.48 C +ATOM 116 C THR A 7 41.094 -80.032 -6.799 1.00 8.75 C +ATOM 117 O THR A 7 40.191 -79.580 -6.094 1.00 8.58 O +ATOM 118 CB THR A 7 41.843 -82.391 -7.024 1.00 9.61 C +ATOM 119 OG1 THR A 7 40.472 -82.747 -6.943 1.00 11.78 O +ATOM 120 CG2 THR A 7 42.706 -83.507 -6.429 1.00 9.17 C +ATOM 121 H THR A 7 41.216 -81.803 -4.498 1.00 0.00 H +ATOM 122 HA THR A 7 43.086 -80.730 -6.500 1.00 0.00 H +ATOM 123 HB THR A 7 42.125 -82.271 -8.060 1.00 0.00 H +ATOM 124 HG1 THR A 7 39.963 -82.076 -7.405 1.00 0.00 H +ATOM 125 HG21 THR A 7 42.349 -83.748 -5.439 1.00 0.00 H +ATOM 126 HG22 THR A 7 43.732 -83.177 -6.372 1.00 0.00 H +ATOM 127 HG23 THR A 7 42.644 -84.383 -7.057 1.00 0.00 H +ATOM 128 N LEU A 8 41.311 -79.681 -8.043 1.00 9.84 N +ATOM 129 CA LEU A 8 40.470 -78.693 -8.713 1.00 14.15 C +ATOM 130 C LEU A 8 39.032 -79.185 -8.833 1.00 17.37 C +ATOM 131 O LEU A 8 38.111 -78.382 -8.983 1.00 17.01 O +ATOM 132 CB LEU A 8 40.994 -78.415 -10.127 1.00 16.63 C +ATOM 133 CG LEU A 8 42.453 -77.956 -10.083 1.00 18.88 C +ATOM 134 CD1 LEU A 8 42.936 -77.690 -11.512 1.00 19.31 C +ATOM 135 CD2 LEU A 8 42.584 -76.675 -9.241 1.00 18.59 C +ATOM 136 H LEU A 8 42.071 -80.089 -8.544 1.00 0.00 H +ATOM 137 HA LEU A 8 40.481 -77.775 -8.148 1.00 0.00 H +ATOM 138 HB2 LEU A 8 40.923 -79.318 -10.716 1.00 0.00 H +ATOM 139 HB3 LEU A 8 40.391 -77.644 -10.583 1.00 0.00 H +ATOM 140 HG LEU A 8 43.054 -78.739 -9.649 1.00 0.00 H +ATOM 141 HD11 LEU A 8 43.968 -77.371 -11.490 1.00 0.00 H +ATOM 142 HD12 LEU A 8 42.329 -76.916 -11.958 1.00 0.00 H +ATOM 143 HD13 LEU A 8 42.851 -78.595 -12.095 1.00 0.00 H +ATOM 144 HD21 LEU A 8 42.643 -76.938 -8.195 1.00 0.00 H +ATOM 145 HD22 LEU A 8 41.725 -76.041 -9.406 1.00 0.00 H +ATOM 146 HD23 LEU A 8 43.482 -76.143 -9.526 1.00 0.00 H +ATOM 147 N THR A 9 38.835 -80.507 -8.805 1.00 18.33 N +ATOM 148 CA THR A 9 37.489 -81.068 -8.954 1.00 19.24 C +ATOM 149 C THR A 9 36.783 -81.273 -7.616 1.00 19.48 C +ATOM 150 O THR A 9 35.630 -81.704 -7.577 1.00 23.14 O +ATOM 151 CB THR A 9 37.524 -82.366 -9.762 1.00 18.97 C +ATOM 152 OG1 THR A 9 38.191 -83.368 -9.005 1.00 20.24 O +ATOM 153 CG2 THR A 9 38.275 -82.136 -11.073 1.00 19.70 C +ATOM 154 H THR A 9 39.600 -81.109 -8.703 1.00 0.00 H +ATOM 155 HA THR A 9 36.879 -80.350 -9.486 1.00 0.00 H +ATOM 156 HB THR A 9 36.517 -82.689 -9.974 1.00 0.00 H +ATOM 157 HG1 THR A 9 37.877 -84.224 -9.306 1.00 0.00 H +ATOM 158 HG21 THR A 9 37.766 -81.379 -11.651 1.00 0.00 H +ATOM 159 HG22 THR A 9 38.307 -83.057 -11.636 1.00 0.00 H +ATOM 160 HG23 THR A 9 39.282 -81.810 -10.859 1.00 0.00 H +ATOM 161 N GLY A 10 37.459 -80.926 -6.521 1.00 19.43 N +ATOM 162 CA GLY A 10 36.856 -81.042 -5.192 1.00 18.74 C +ATOM 163 C GLY A 10 37.168 -82.364 -4.496 1.00 17.62 C +ATOM 164 O GLY A 10 36.530 -82.726 -3.507 1.00 19.74 O +ATOM 165 H GLY A 10 38.364 -80.560 -6.608 1.00 0.00 H +ATOM 166 HA2 GLY A 10 37.228 -80.242 -4.566 1.00 0.00 H +ATOM 167 HA3 GLY A 10 35.782 -80.944 -5.286 1.00 0.00 H +ATOM 168 N LYS A 11 38.165 -83.073 -5.021 1.00 13.56 N +ATOM 169 CA LYS A 11 38.560 -84.353 -4.428 1.00 11.91 C +ATOM 170 C LYS A 11 39.624 -84.119 -3.363 1.00 10.18 C +ATOM 171 O LYS A 11 40.469 -83.247 -3.533 1.00 9.10 O +ATOM 172 CB LYS A 11 39.154 -85.285 -5.489 1.00 13.43 C +ATOM 173 CG LYS A 11 39.345 -86.689 -4.913 1.00 16.69 C +ATOM 174 CD LYS A 11 39.939 -87.596 -5.993 1.00 17.92 C +ATOM 175 CE LYS A 11 40.153 -89.000 -5.427 1.00 20.81 C +ATOM 176 NZ LYS A 11 41.042 -89.770 -6.343 1.00 21.93 N +ATOM 177 H LYS A 11 38.664 -82.730 -5.794 1.00 0.00 H +ATOM 178 HA LYS A 11 37.685 -84.826 -4.001 1.00 0.00 H +ATOM 179 HB2 LYS A 11 38.496 -85.326 -6.344 1.00 0.00 H +ATOM 180 HB3 LYS A 11 40.110 -84.896 -5.807 1.00 0.00 H +ATOM 181 HG2 LYS A 11 40.016 -86.644 -4.067 1.00 0.00 H +ATOM 182 HG3 LYS A 11 38.391 -87.083 -4.598 1.00 0.00 H +ATOM 183 HD2 LYS A 11 39.260 -87.646 -6.832 1.00 0.00 H +ATOM 184 HD3 LYS A 11 40.886 -87.193 -6.320 1.00 0.00 H +ATOM 185 HE2 LYS A 11 40.614 -88.929 -4.453 1.00 0.00 H +ATOM 186 HE3 LYS A 11 39.202 -89.504 -5.341 1.00 0.00 H +ATOM 187 HZ1 LYS A 11 41.182 -89.233 -7.223 1.00 0.00 H +ATOM 188 HZ2 LYS A 11 40.604 -90.688 -6.562 1.00 0.00 H +ATOM 189 HZ3 LYS A 11 41.962 -89.925 -5.885 1.00 0.00 H +ATOM 190 N THR A 12 39.612 -84.904 -2.280 1.00 9.63 N +ATOM 191 CA THR A 12 40.631 -84.751 -1.226 1.00 9.85 C +ATOM 192 C THR A 12 41.439 -86.042 -1.102 1.00 11.66 C +ATOM 193 O THR A 12 40.867 -87.122 -0.953 1.00 12.33 O +ATOM 194 CB THR A 12 39.968 -84.421 0.115 1.00 10.85 C +ATOM 195 OG1 THR A 12 39.240 -83.206 -0.006 1.00 10.91 O +ATOM 196 CG2 THR A 12 41.059 -84.254 1.176 1.00 9.63 C +ATOM 197 H THR A 12 38.930 -85.601 -2.194 1.00 0.00 H +ATOM 198 HA THR A 12 41.303 -83.944 -1.491 1.00 0.00 H +ATOM 199 HB THR A 12 39.304 -85.221 0.402 1.00 0.00 H +ATOM 200 HG1 THR A 12 38.512 -83.234 0.619 1.00 0.00 H +ATOM 201 HG21 THR A 12 41.500 -85.215 1.393 1.00 0.00 H +ATOM 202 HG22 THR A 12 40.627 -83.844 2.077 1.00 0.00 H +ATOM 203 HG23 THR A 12 41.822 -83.584 0.806 1.00 0.00 H +ATOM 204 N ILE A 13 42.772 -85.925 -1.136 1.00 10.42 N +ATOM 205 CA ILE A 13 43.648 -87.098 -0.997 1.00 11.84 C +ATOM 206 C ILE A 13 44.408 -87.025 0.324 1.00 10.55 C +ATOM 207 O ILE A 13 44.889 -85.962 0.715 1.00 11.92 O +ATOM 208 CB ILE A 13 44.681 -87.187 -2.148 1.00 14.86 C +ATOM 209 CG1 ILE A 13 44.101 -86.508 -3.399 1.00 14.87 C +ATOM 210 CG2 ILE A 13 45.010 -88.659 -2.445 1.00 17.08 C +ATOM 211 CD1 ILE A 13 44.879 -86.929 -4.653 1.00 16.46 C +ATOM 212 H ILE A 13 43.173 -85.038 -1.250 1.00 0.00 H +ATOM 213 HA ILE A 13 43.042 -87.996 -0.988 1.00 0.00 H +ATOM 214 HB ILE A 13 45.594 -86.673 -1.868 1.00 0.00 H +ATOM 215 HG12 ILE A 13 43.063 -86.782 -3.511 1.00 0.00 H +ATOM 216 HG13 ILE A 13 44.180 -85.435 -3.281 1.00 0.00 H +ATOM 217 HG21 ILE A 13 45.128 -89.197 -1.516 1.00 0.00 H +ATOM 218 HG22 ILE A 13 45.927 -88.716 -3.013 1.00 0.00 H +ATOM 219 HG23 ILE A 13 44.205 -89.099 -3.016 1.00 0.00 H +ATOM 220 HD11 ILE A 13 44.576 -87.924 -4.946 1.00 0.00 H +ATOM 221 HD12 ILE A 13 45.938 -86.925 -4.438 1.00 0.00 H +ATOM 222 HD13 ILE A 13 44.671 -86.237 -5.455 1.00 0.00 H +ATOM 223 N THR A 14 44.539 -88.171 0.996 1.00 9.39 N +ATOM 224 CA THR A 14 45.273 -88.234 2.257 1.00 9.63 C +ATOM 225 C THR A 14 46.660 -88.805 1.987 1.00 11.20 C +ATOM 226 O THR A 14 46.796 -89.830 1.320 1.00 11.63 O +ATOM 227 CB THR A 14 44.533 -89.125 3.258 1.00 10.38 C +ATOM 228 OG1 THR A 14 43.239 -88.589 3.499 1.00 16.30 O +ATOM 229 CG2 THR A 14 45.316 -89.183 4.570 1.00 11.66 C +ATOM 230 H THR A 14 44.154 -88.992 0.643 1.00 0.00 H +ATOM 231 HA THR A 14 45.373 -87.239 2.671 1.00 0.00 H +ATOM 232 HB THR A 14 44.440 -90.121 2.855 1.00 0.00 H +ATOM 233 HG1 THR A 14 42.609 -89.313 3.480 1.00 0.00 H +ATOM 234 HG21 THR A 14 44.709 -89.649 5.332 1.00 0.00 H +ATOM 235 HG22 THR A 14 45.576 -88.182 4.879 1.00 0.00 H +ATOM 236 HG23 THR A 14 46.218 -89.760 4.425 1.00 0.00 H +ATOM 237 N LEU A 15 47.689 -88.130 2.494 1.00 8.29 N +ATOM 238 CA LEU A 15 49.075 -88.569 2.288 1.00 9.03 C +ATOM 239 C LEU A 15 49.782 -88.720 3.634 1.00 8.59 C +ATOM 240 O LEU A 15 49.545 -87.939 4.556 1.00 7.79 O +ATOM 241 CB LEU A 15 49.819 -87.504 1.445 1.00 11.08 C +ATOM 242 CG LEU A 15 49.896 -87.878 -0.054 1.00 15.79 C +ATOM 243 CD1 LEU A 15 48.609 -87.507 -0.787 1.00 15.88 C +ATOM 244 CD2 LEU A 15 51.080 -87.118 -0.669 1.00 15.27 C +ATOM 245 H LEU A 15 47.519 -87.317 3.013 1.00 0.00 H +ATOM 246 HA LEU A 15 49.084 -89.515 1.770 1.00 0.00 H +ATOM 247 HB2 LEU A 15 49.300 -86.568 1.550 1.00 0.00 H +ATOM 248 HB3 LEU A 15 50.832 -87.373 1.813 1.00 0.00 H +ATOM 249 HG LEU A 15 50.078 -88.935 -0.165 1.00 0.00 H +ATOM 250 HD11 LEU A 15 47.790 -88.084 -0.381 1.00 0.00 H +ATOM 251 HD12 LEU A 15 48.717 -87.725 -1.839 1.00 0.00 H +ATOM 252 HD13 LEU A 15 48.409 -86.455 -0.654 1.00 0.00 H +ATOM 253 HD21 LEU A 15 51.081 -87.259 -1.740 1.00 0.00 H +ATOM 254 HD22 LEU A 15 52.004 -87.494 -0.255 1.00 0.00 H +ATOM 255 HD23 LEU A 15 50.987 -86.066 -0.445 1.00 0.00 H +ATOM 256 N GLU A 16 50.709 -89.676 3.719 1.00 11.04 N +ATOM 257 CA GLU A 16 51.509 -89.852 4.930 1.00 11.50 C +ATOM 258 C GLU A 16 52.865 -89.233 4.623 1.00 10.13 C +ATOM 259 O GLU A 16 53.523 -89.619 3.657 1.00 9.83 O +ATOM 260 CB GLU A 16 51.645 -91.336 5.295 1.00 17.22 C +ATOM 261 CG GLU A 16 52.482 -91.492 6.569 1.00 23.33 C +ATOM 262 CD GLU A 16 51.704 -90.963 7.769 1.00 26.99 C +ATOM 263 OE1 GLU A 16 50.493 -90.862 7.667 1.00 28.86 O +ATOM 264 OE2 GLU A 16 52.332 -90.666 8.772 1.00 28.90 O +ATOM 265 H GLU A 16 50.896 -90.235 2.934 1.00 0.00 H +ATOM 266 HA GLU A 16 51.046 -89.305 5.743 1.00 0.00 H +ATOM 267 HB2 GLU A 16 50.663 -91.756 5.457 1.00 0.00 H +ATOM 268 HB3 GLU A 16 52.129 -91.861 4.484 1.00 0.00 H +ATOM 269 HG2 GLU A 16 52.705 -92.538 6.723 1.00 0.00 H +ATOM 270 HG3 GLU A 16 53.405 -90.942 6.470 1.00 0.00 H +ATOM 271 N VAL A 17 53.270 -88.247 5.422 1.00 8.99 N +ATOM 272 CA VAL A 17 54.540 -87.559 5.192 1.00 8.85 C +ATOM 273 C VAL A 17 55.269 -87.269 6.496 1.00 8.04 C +ATOM 274 O VAL A 17 54.701 -87.348 7.585 1.00 8.99 O +ATOM 275 CB VAL A 17 54.280 -86.230 4.483 1.00 9.78 C +ATOM 276 CG1 VAL A 17 53.652 -86.478 3.109 1.00 12.05 C +ATOM 277 CG2 VAL A 17 53.332 -85.389 5.343 1.00 10.54 C +ATOM 278 H VAL A 17 52.708 -87.977 6.177 1.00 0.00 H +ATOM 279 HA VAL A 17 55.175 -88.166 4.563 1.00 0.00 H +ATOM 280 HB VAL A 17 55.214 -85.702 4.359 1.00 0.00 H +ATOM 281 HG11 VAL A 17 52.606 -86.722 3.227 1.00 0.00 H +ATOM 282 HG12 VAL A 17 54.160 -87.297 2.624 1.00 0.00 H +ATOM 283 HG13 VAL A 17 53.748 -85.589 2.505 1.00 0.00 H +ATOM 284 HG21 VAL A 17 52.470 -85.982 5.614 1.00 0.00 H +ATOM 285 HG22 VAL A 17 53.012 -84.522 4.785 1.00 0.00 H +ATOM 286 HG23 VAL A 17 53.845 -85.072 6.239 1.00 0.00 H +ATOM 287 N GLU A 18 56.531 -86.882 6.346 1.00 7.29 N +ATOM 288 CA GLU A 18 57.376 -86.507 7.479 1.00 7.08 C +ATOM 289 C GLU A 18 57.786 -85.043 7.281 1.00 6.45 C +ATOM 290 O GLU A 18 57.879 -84.600 6.137 1.00 5.28 O +ATOM 291 CB GLU A 18 58.612 -87.411 7.531 1.00 10.28 C +ATOM 292 CG GLU A 18 58.171 -88.848 7.818 1.00 12.65 C +ATOM 293 CD GLU A 18 57.471 -89.416 6.588 1.00 14.15 C +ATOM 294 OE1 GLU A 18 57.913 -89.121 5.489 1.00 14.33 O +ATOM 295 OE2 GLU A 18 56.503 -90.138 6.762 1.00 18.17 O +ATOM 296 H GLU A 18 56.899 -86.812 5.436 1.00 0.00 H +ATOM 297 HA GLU A 18 56.810 -86.615 8.388 1.00 0.00 H +ATOM 298 HB2 GLU A 18 59.134 -87.378 6.584 1.00 0.00 H +ATOM 299 HB3 GLU A 18 59.273 -87.067 8.310 1.00 0.00 H +ATOM 300 HG2 GLU A 18 59.035 -89.458 8.035 1.00 0.00 H +ATOM 301 HG3 GLU A 18 57.473 -88.846 8.642 1.00 0.00 H +ATOM 302 N PRO A 19 58.014 -84.259 8.316 1.00 7.24 N +ATOM 303 CA PRO A 19 58.385 -82.835 8.115 1.00 7.07 C +ATOM 304 C PRO A 19 59.638 -82.657 7.259 1.00 6.65 C +ATOM 305 O PRO A 19 59.832 -81.605 6.646 1.00 6.37 O +ATOM 306 CB PRO A 19 58.587 -82.255 9.530 1.00 7.61 C +ATOM 307 CG PRO A 19 57.880 -83.224 10.434 1.00 8.16 C +ATOM 308 CD PRO A 19 57.955 -84.599 9.749 1.00 7.49 C +ATOM 309 HA PRO A 19 57.557 -82.317 7.649 1.00 0.00 H +ATOM 310 HB2 PRO A 19 59.643 -82.211 9.777 1.00 0.00 H +ATOM 311 HB3 PRO A 19 58.141 -81.274 9.612 1.00 0.00 H +ATOM 312 HG2 PRO A 19 58.350 -83.265 11.408 1.00 0.00 H +ATOM 313 HG3 PRO A 19 56.842 -82.939 10.537 1.00 0.00 H +ATOM 314 HD2 PRO A 19 58.853 -85.136 10.028 1.00 0.00 H +ATOM 315 HD3 PRO A 19 57.070 -85.170 9.961 1.00 0.00 H +ATOM 316 N SER A 20 60.492 -83.679 7.238 1.00 6.80 N +ATOM 317 CA SER A 20 61.735 -83.617 6.473 1.00 6.28 C +ATOM 318 C SER A 20 61.529 -84.014 5.015 1.00 8.45 C +ATOM 319 O SER A 20 62.470 -83.959 4.223 1.00 7.26 O +ATOM 320 CB SER A 20 62.785 -84.528 7.103 1.00 8.57 C +ATOM 321 OG SER A 20 62.226 -85.818 7.314 1.00 11.13 O +ATOM 322 H SER A 20 60.290 -84.485 7.759 1.00 0.00 H +ATOM 323 HA SER A 20 62.108 -82.603 6.500 1.00 0.00 H +ATOM 324 HB2 SER A 20 63.632 -84.612 6.441 1.00 0.00 H +ATOM 325 HB3 SER A 20 63.109 -84.102 8.042 1.00 0.00 H +ATOM 326 HG SER A 20 61.646 -86.015 6.575 1.00 0.00 H +ATOM 327 N ASP A 21 60.307 -84.385 4.639 1.00 7.50 N +ATOM 328 CA ASP A 21 60.047 -84.745 3.251 1.00 7.70 C +ATOM 329 C ASP A 21 60.114 -83.479 2.416 1.00 7.08 C +ATOM 330 O ASP A 21 59.661 -82.402 2.829 1.00 8.11 O +ATOM 331 CB ASP A 21 58.660 -85.386 3.118 1.00 11.00 C +ATOM 332 CG ASP A 21 58.694 -86.836 3.595 1.00 15.32 C +ATOM 333 OD1 ASP A 21 59.775 -87.397 3.664 1.00 18.03 O +ATOM 334 OD2 ASP A 21 57.634 -87.366 3.885 1.00 14.36 O +ATOM 335 H ASP A 21 59.563 -84.380 5.276 1.00 0.00 H +ATOM 336 HA ASP A 21 60.799 -85.443 2.917 1.00 0.00 H +ATOM 337 HB2 ASP A 21 57.954 -84.833 3.721 1.00 0.00 H +ATOM 338 HB3 ASP A 21 58.347 -85.355 2.084 1.00 0.00 H +ATOM 339 N THR A 22 60.658 -83.642 1.209 1.00 5.37 N +ATOM 340 CA THR A 22 60.763 -82.544 0.268 1.00 6.01 C +ATOM 341 C THR A 22 59.477 -82.425 -0.536 1.00 8.01 C +ATOM 342 O THR A 22 58.730 -83.387 -0.682 1.00 8.11 O +ATOM 343 CB THR A 22 61.919 -82.755 -0.704 1.00 8.92 C +ATOM 344 OG1 THR A 22 61.700 -83.940 -1.455 1.00 10.22 O +ATOM 345 CG2 THR A 22 63.254 -82.854 0.038 1.00 9.65 C +ATOM 346 H THR A 22 60.975 -84.530 0.942 1.00 0.00 H +ATOM 347 HA THR A 22 60.929 -81.632 0.800 1.00 0.00 H +ATOM 348 HB THR A 22 61.958 -81.908 -1.372 1.00 0.00 H +ATOM 349 HG1 THR A 22 61.782 -83.721 -2.386 1.00 0.00 H +ATOM 350 HG21 THR A 22 63.559 -81.870 0.363 1.00 0.00 H +ATOM 351 HG22 THR A 22 64.004 -83.263 -0.623 1.00 0.00 H +ATOM 352 HG23 THR A 22 63.141 -83.498 0.897 1.00 0.00 H +ATOM 353 N ILE A 23 59.251 -81.243 -1.077 1.00 8.32 N +ATOM 354 CA ILE A 23 58.076 -80.996 -1.905 1.00 9.92 C +ATOM 355 C ILE A 23 58.115 -81.916 -3.128 1.00 10.01 C +ATOM 356 O ILE A 23 57.091 -82.468 -3.524 1.00 8.71 O +ATOM 357 CB ILE A 23 58.055 -79.520 -2.304 1.00 10.78 C +ATOM 358 CG1 ILE A 23 57.869 -78.635 -1.060 1.00 11.38 C +ATOM 359 CG2 ILE A 23 56.948 -79.255 -3.326 1.00 10.90 C +ATOM 360 CD1 ILE A 23 56.566 -78.960 -0.326 1.00 12.30 C +ATOM 361 H ILE A 23 59.898 -80.515 -0.924 1.00 0.00 H +ATOM 362 HA ILE A 23 57.187 -81.231 -1.346 1.00 0.00 H +ATOM 363 HB ILE A 23 58.998 -79.283 -2.750 1.00 0.00 H +ATOM 364 HG12 ILE A 23 58.701 -78.803 -0.401 1.00 0.00 H +ATOM 365 HG13 ILE A 23 57.860 -77.596 -1.349 1.00 0.00 H +ATOM 366 HG21 ILE A 23 56.020 -79.678 -2.970 1.00 0.00 H +ATOM 367 HG22 ILE A 23 57.212 -79.710 -4.269 1.00 0.00 H +ATOM 368 HG23 ILE A 23 56.829 -78.190 -3.461 1.00 0.00 H +ATOM 369 HD11 ILE A 23 56.243 -78.090 0.227 1.00 0.00 H +ATOM 370 HD12 ILE A 23 56.741 -79.772 0.357 1.00 0.00 H +ATOM 371 HD13 ILE A 23 55.800 -79.241 -1.033 1.00 0.00 H +ATOM 372 N GLU A 24 59.305 -82.103 -3.706 1.00 9.54 N +ATOM 373 CA GLU A 24 59.448 -82.993 -4.862 1.00 11.81 C +ATOM 374 C GLU A 24 59.013 -84.400 -4.460 1.00 11.14 C +ATOM 375 O GLU A 24 58.381 -85.107 -5.240 1.00 10.62 O +ATOM 376 CB GLU A 24 60.901 -83.017 -5.345 1.00 19.24 C +ATOM 377 CG GLU A 24 61.021 -83.897 -6.593 1.00 27.76 C +ATOM 378 CD GLU A 24 62.467 -83.922 -7.076 1.00 32.92 C +ATOM 379 OE1 GLU A 24 63.254 -83.142 -6.565 1.00 34.80 O +ATOM 380 OE2 GLU A 24 62.767 -84.719 -7.949 1.00 36.51 O +ATOM 381 H GLU A 24 60.096 -81.655 -3.340 1.00 0.00 H +ATOM 382 HA GLU A 24 58.802 -82.637 -5.649 1.00 0.00 H +ATOM 383 HB2 GLU A 24 61.217 -82.013 -5.580 1.00 0.00 H +ATOM 384 HB3 GLU A 24 61.531 -83.418 -4.565 1.00 0.00 H +ATOM 385 HG2 GLU A 24 60.707 -84.903 -6.357 1.00 0.00 H +ATOM 386 HG3 GLU A 24 60.391 -83.499 -7.375 1.00 0.00 H +ATOM 387 N ASN A 25 59.354 -84.797 -3.238 1.00 9.43 N +ATOM 388 CA ASN A 25 58.971 -86.127 -2.769 1.00 10.96 C +ATOM 389 C ASN A 25 57.453 -86.208 -2.653 1.00 9.68 C +ATOM 390 O ASN A 25 56.850 -87.218 -3.006 1.00 9.33 O +ATOM 391 CB ASN A 25 59.612 -86.439 -1.423 1.00 16.78 C +ATOM 392 CG ASN A 25 61.110 -86.633 -1.605 1.00 22.31 C +ATOM 393 OD1 ASN A 25 61.566 -86.998 -2.689 1.00 25.66 O +ATOM 394 ND2 ASN A 25 61.902 -86.406 -0.605 1.00 24.70 N +ATOM 395 H ASN A 25 59.863 -84.190 -2.651 1.00 0.00 H +ATOM 396 HA ASN A 25 59.304 -86.853 -3.490 1.00 0.00 H +ATOM 397 HB2 ASN A 25 59.426 -85.620 -0.746 1.00 0.00 H +ATOM 398 HB3 ASN A 25 59.177 -87.347 -1.032 1.00 0.00 H +ATOM 399 HD21 ASN A 25 61.527 -86.116 0.246 1.00 0.00 H +ATOM 400 HD22 ASN A 25 62.869 -86.529 -0.703 1.00 0.00 H +ATOM 401 N VAL A 26 56.840 -85.129 -2.169 1.00 6.52 N +ATOM 402 CA VAL A 26 55.387 -85.089 -2.031 1.00 5.53 C +ATOM 403 C VAL A 26 54.736 -85.211 -3.408 1.00 4.42 C +ATOM 404 O VAL A 26 53.775 -85.965 -3.576 1.00 3.40 O +ATOM 405 CB VAL A 26 54.938 -83.802 -1.338 1.00 3.86 C +ATOM 406 CG1 VAL A 26 53.412 -83.687 -1.388 1.00 7.25 C +ATOM 407 CG2 VAL A 26 55.410 -83.807 0.116 1.00 8.12 C +ATOM 408 H VAL A 26 57.375 -84.347 -1.912 1.00 0.00 H +ATOM 409 HA VAL A 26 55.052 -85.950 -1.475 1.00 0.00 H +ATOM 410 HB VAL A 26 55.372 -82.955 -1.851 1.00 0.00 H +ATOM 411 HG11 VAL A 26 52.970 -84.627 -1.094 1.00 0.00 H +ATOM 412 HG12 VAL A 26 53.102 -83.443 -2.393 1.00 0.00 H +ATOM 413 HG13 VAL A 26 53.087 -82.909 -0.712 1.00 0.00 H +ATOM 414 HG21 VAL A 26 54.914 -83.018 0.658 1.00 0.00 H +ATOM 415 HG22 VAL A 26 56.478 -83.651 0.148 1.00 0.00 H +ATOM 416 HG23 VAL A 26 55.172 -84.759 0.568 1.00 0.00 H +ATOM 417 N LYS A 27 55.264 -84.487 -4.406 1.00 2.64 N +ATOM 418 CA LYS A 27 54.719 -84.556 -5.756 1.00 4.14 C +ATOM 419 C LYS A 27 54.817 -85.990 -6.269 1.00 5.58 C +ATOM 420 O LYS A 27 53.913 -86.484 -6.939 1.00 4.11 O +ATOM 421 CB LYS A 27 55.519 -83.678 -6.720 1.00 3.97 C +ATOM 422 CG LYS A 27 55.379 -82.174 -6.401 1.00 7.45 C +ATOM 423 CD LYS A 27 55.377 -81.383 -7.727 1.00 9.02 C +ATOM 424 CE LYS A 27 55.727 -79.910 -7.463 1.00 12.90 C +ATOM 425 NZ LYS A 27 54.705 -79.312 -6.558 1.00 15.47 N +ATOM 426 H LYS A 27 56.031 -83.907 -4.235 1.00 0.00 H +ATOM 427 HA LYS A 27 53.688 -84.241 -5.751 1.00 0.00 H +ATOM 428 HB2 LYS A 27 56.562 -83.959 -6.672 1.00 0.00 H +ATOM 429 HB3 LYS A 27 55.154 -83.873 -7.720 1.00 0.00 H +ATOM 430 HG2 LYS A 27 54.453 -81.956 -5.894 1.00 0.00 H +ATOM 431 HG3 LYS A 27 56.233 -81.812 -5.841 1.00 0.00 H +ATOM 432 HD2 LYS A 27 56.107 -81.806 -8.403 1.00 0.00 H +ATOM 433 HD3 LYS A 27 54.401 -81.441 -8.174 1.00 0.00 H +ATOM 434 HE2 LYS A 27 56.702 -79.845 -6.999 1.00 0.00 H +ATOM 435 HE3 LYS A 27 55.739 -79.371 -8.398 1.00 0.00 H +ATOM 436 HZ1 LYS A 27 54.134 -78.623 -7.086 1.00 0.00 H +ATOM 437 HZ2 LYS A 27 55.182 -78.835 -5.765 1.00 0.00 H +ATOM 438 HZ3 LYS A 27 54.086 -80.062 -6.190 1.00 0.00 H +ATOM 439 N ALA A 28 55.936 -86.641 -5.959 1.00 6.61 N +ATOM 440 CA ALA A 28 56.158 -88.011 -6.407 1.00 7.74 C +ATOM 441 C ALA A 28 55.110 -88.942 -5.810 1.00 9.17 C +ATOM 442 O ALA A 28 54.627 -89.854 -6.480 1.00 11.45 O +ATOM 443 CB ALA A 28 57.567 -88.480 -6.038 1.00 7.68 C +ATOM 444 H ALA A 28 56.628 -86.190 -5.433 1.00 0.00 H +ATOM 445 HA ALA A 28 56.060 -88.034 -7.483 1.00 0.00 H +ATOM 446 HB1 ALA A 28 58.290 -87.761 -6.393 1.00 0.00 H +ATOM 447 HB2 ALA A 28 57.758 -89.439 -6.495 1.00 0.00 H +ATOM 448 HB3 ALA A 28 57.646 -88.570 -4.964 1.00 0.00 H +ATOM 449 N LYS A 29 54.748 -88.699 -4.558 1.00 8.96 N +ATOM 450 CA LYS A 29 53.737 -89.520 -3.905 1.00 7.90 C +ATOM 451 C LYS A 29 52.393 -89.341 -4.611 1.00 6.92 C +ATOM 452 O LYS A 29 51.667 -90.305 -4.829 1.00 6.87 O +ATOM 453 CB LYS A 29 53.574 -89.120 -2.437 1.00 10.28 C +ATOM 454 CG LYS A 29 54.806 -89.520 -1.622 1.00 14.94 C +ATOM 455 CD LYS A 29 54.577 -89.093 -0.171 1.00 19.69 C +ATOM 456 CE LYS A 29 55.790 -89.441 0.693 1.00 22.63 C +ATOM 457 NZ LYS A 29 57.033 -89.018 -0.013 1.00 24.98 N +ATOM 458 H LYS A 29 55.152 -87.946 -4.075 1.00 0.00 H +ATOM 459 HA LYS A 29 54.028 -90.556 -3.972 1.00 0.00 H +ATOM 460 HB2 LYS A 29 53.436 -88.051 -2.372 1.00 0.00 H +ATOM 461 HB3 LYS A 29 52.704 -89.615 -2.031 1.00 0.00 H +ATOM 462 HG2 LYS A 29 54.944 -90.591 -1.672 1.00 0.00 H +ATOM 463 HG3 LYS A 29 55.679 -89.020 -2.012 1.00 0.00 H +ATOM 464 HD2 LYS A 29 54.410 -88.027 -0.137 1.00 0.00 H +ATOM 465 HD3 LYS A 29 53.707 -89.602 0.216 1.00 0.00 H +ATOM 466 HE2 LYS A 29 55.705 -88.891 1.618 1.00 0.00 H +ATOM 467 HE3 LYS A 29 55.814 -90.510 0.856 1.00 0.00 H +ATOM 468 HZ1 LYS A 29 57.856 -89.195 0.597 1.00 0.00 H +ATOM 469 HZ2 LYS A 29 56.976 -88.002 -0.233 1.00 0.00 H +ATOM 470 HZ3 LYS A 29 57.133 -89.560 -0.894 1.00 0.00 H +ATOM 471 N ILE A 30 52.092 -88.096 -5.009 1.00 4.57 N +ATOM 472 CA ILE A 30 50.855 -87.794 -5.734 1.00 5.58 C +ATOM 473 C ILE A 30 50.864 -88.499 -7.095 1.00 7.26 C +ATOM 474 O ILE A 30 49.841 -89.021 -7.529 1.00 9.46 O +ATOM 475 CB ILE A 30 50.697 -86.281 -5.905 1.00 5.36 C +ATOM 476 CG1 ILE A 30 50.396 -85.675 -4.526 1.00 2.94 C +ATOM 477 CG2 ILE A 30 49.541 -85.987 -6.874 1.00 2.78 C +ATOM 478 CD1 ILE A 30 50.293 -84.151 -4.620 1.00 2.00 C +ATOM 479 H ILE A 30 52.726 -87.371 -4.827 1.00 0.00 H +ATOM 480 HA ILE A 30 49.999 -88.169 -5.183 1.00 0.00 H +ATOM 481 HB ILE A 30 51.616 -85.864 -6.290 1.00 0.00 H +ATOM 482 HG12 ILE A 30 49.462 -86.072 -4.157 1.00 0.00 H +ATOM 483 HG13 ILE A 30 51.194 -85.936 -3.846 1.00 0.00 H +ATOM 484 HG21 ILE A 30 48.685 -86.585 -6.601 1.00 0.00 H +ATOM 485 HG22 ILE A 30 49.845 -86.235 -7.880 1.00 0.00 H +ATOM 486 HG23 ILE A 30 49.278 -84.942 -6.829 1.00 0.00 H +ATOM 487 HD11 ILE A 30 49.303 -83.882 -4.961 1.00 0.00 H +ATOM 488 HD12 ILE A 30 51.029 -83.779 -5.318 1.00 0.00 H +ATOM 489 HD13 ILE A 30 50.467 -83.718 -3.647 1.00 0.00 H +ATOM 490 N GLN A 31 52.015 -88.518 -7.763 1.00 7.06 N +ATOM 491 CA GLN A 31 52.122 -89.175 -9.067 1.00 8.67 C +ATOM 492 C GLN A 31 51.773 -90.651 -8.922 1.00 10.90 C +ATOM 493 O GLN A 31 51.059 -91.225 -9.745 1.00 9.63 O +ATOM 494 CB GLN A 31 53.560 -89.044 -9.582 1.00 9.12 C +ATOM 495 CG GLN A 31 53.710 -89.782 -10.917 1.00 10.76 C +ATOM 496 CD GLN A 31 55.105 -89.545 -11.488 1.00 13.78 C +ATOM 497 OE1 GLN A 31 56.060 -89.355 -10.735 1.00 14.48 O +ATOM 498 NE2 GLN A 31 55.280 -89.548 -12.781 1.00 14.76 N +ATOM 499 H GLN A 31 52.808 -88.089 -7.380 1.00 0.00 H +ATOM 500 HA GLN A 31 51.441 -88.705 -9.760 1.00 0.00 H +ATOM 501 HB2 GLN A 31 53.795 -87.999 -9.723 1.00 0.00 H +ATOM 502 HB3 GLN A 31 54.237 -89.470 -8.858 1.00 0.00 H +ATOM 503 HG2 GLN A 31 53.566 -90.841 -10.761 1.00 0.00 H +ATOM 504 HG3 GLN A 31 52.974 -89.419 -11.619 1.00 0.00 H +ATOM 505 HE21 GLN A 31 54.519 -89.702 -13.379 1.00 0.00 H +ATOM 506 HE22 GLN A 31 56.173 -89.395 -13.155 1.00 0.00 H +ATOM 507 N ASP A 32 52.309 -91.252 -7.880 1.00 10.93 N +ATOM 508 CA ASP A 32 52.080 -92.669 -7.640 1.00 14.01 C +ATOM 509 C ASP A 32 50.596 -92.960 -7.413 1.00 14.04 C +ATOM 510 O ASP A 32 50.083 -93.987 -7.859 1.00 13.39 O +ATOM 511 CB ASP A 32 52.880 -93.125 -6.418 1.00 18.01 C +ATOM 512 CG ASP A 32 52.655 -94.613 -6.172 1.00 24.33 C +ATOM 513 OD1 ASP A 32 53.135 -95.405 -6.966 1.00 26.29 O +ATOM 514 OD2 ASP A 32 52.005 -94.939 -5.192 1.00 25.17 O +ATOM 515 H ASP A 32 52.894 -90.736 -7.280 1.00 0.00 H +ATOM 516 HA ASP A 32 52.417 -93.227 -8.500 1.00 0.00 H +ATOM 517 HB2 ASP A 32 53.932 -92.946 -6.591 1.00 0.00 H +ATOM 518 HB3 ASP A 32 52.560 -92.567 -5.551 1.00 0.00 H +ATOM 519 N LYS A 33 49.922 -92.077 -6.678 1.00 14.22 N +ATOM 520 CA LYS A 33 48.509 -92.276 -6.350 1.00 14.00 C +ATOM 521 C LYS A 33 47.544 -91.869 -7.475 1.00 12.37 C +ATOM 522 O LYS A 33 46.531 -92.538 -7.679 1.00 12.17 O +ATOM 523 CB LYS A 33 48.139 -91.475 -5.093 1.00 18.62 C +ATOM 524 CG LYS A 33 49.096 -91.804 -3.916 1.00 24.00 C +ATOM 525 CD LYS A 33 48.292 -92.074 -2.637 1.00 27.61 C +ATOM 526 CE LYS A 33 49.223 -92.025 -1.423 1.00 27.64 C +ATOM 527 NZ LYS A 33 48.480 -92.462 -0.207 1.00 30.06 N +ATOM 528 H LYS A 33 50.394 -91.300 -6.312 1.00 0.00 H +ATOM 529 HA LYS A 33 48.347 -93.325 -6.163 1.00 0.00 H +ATOM 530 HB2 LYS A 33 48.202 -90.425 -5.345 1.00 0.00 H +ATOM 531 HB3 LYS A 33 47.123 -91.705 -4.815 1.00 0.00 H +ATOM 532 HG2 LYS A 33 49.690 -92.676 -4.151 1.00 0.00 H +ATOM 533 HG3 LYS A 33 49.750 -90.965 -3.743 1.00 0.00 H +ATOM 534 HD2 LYS A 33 47.521 -91.324 -2.532 1.00 0.00 H +ATOM 535 HD3 LYS A 33 47.836 -93.051 -2.700 1.00 0.00 H +ATOM 536 HE2 LYS A 33 50.064 -92.682 -1.587 1.00 0.00 H +ATOM 537 HE3 LYS A 33 49.578 -91.014 -1.284 1.00 0.00 H +ATOM 538 HZ1 LYS A 33 47.521 -92.060 -0.223 1.00 0.00 H +ATOM 539 HZ2 LYS A 33 48.982 -92.131 0.642 1.00 0.00 H +ATOM 540 HZ3 LYS A 33 48.418 -93.499 -0.192 1.00 0.00 H +ATOM 541 N GLU A 34 47.791 -90.734 -8.136 1.00 10.11 N +ATOM 542 CA GLU A 34 46.846 -90.223 -9.152 1.00 10.07 C +ATOM 543 C GLU A 34 47.330 -90.285 -10.608 1.00 9.32 C +ATOM 544 O GLU A 34 46.537 -90.114 -11.534 1.00 11.61 O +ATOM 545 CB GLU A 34 46.499 -88.777 -8.766 1.00 14.77 C +ATOM 546 CG GLU A 34 45.692 -88.795 -7.459 1.00 18.75 C +ATOM 547 CD GLU A 34 44.298 -89.370 -7.701 1.00 22.28 C +ATOM 548 OE1 GLU A 34 43.872 -89.379 -8.844 1.00 21.95 O +ATOM 549 OE2 GLU A 34 43.679 -89.797 -6.739 1.00 25.19 O +ATOM 550 H GLU A 34 48.572 -90.193 -7.883 1.00 0.00 H +ATOM 551 HA GLU A 34 45.931 -90.794 -9.100 1.00 0.00 H +ATOM 552 HB2 GLU A 34 47.416 -88.224 -8.612 1.00 0.00 H +ATOM 553 HB3 GLU A 34 45.931 -88.324 -9.562 1.00 0.00 H +ATOM 554 HG2 GLU A 34 46.229 -89.441 -6.781 1.00 0.00 H +ATOM 555 HG3 GLU A 34 45.613 -87.794 -7.059 1.00 0.00 H +ATOM 556 N GLY A 35 48.611 -90.566 -10.809 1.00 7.22 N +ATOM 557 CA GLY A 35 49.149 -90.687 -12.168 1.00 6.29 C +ATOM 558 C GLY A 35 49.462 -89.334 -12.814 1.00 6.93 C +ATOM 559 O GLY A 35 49.736 -89.253 -14.011 1.00 7.41 O +ATOM 560 H GLY A 35 49.210 -90.719 -10.045 1.00 0.00 H +ATOM 561 HA2 GLY A 35 50.056 -91.270 -12.122 1.00 0.00 H +ATOM 562 HA3 GLY A 35 48.429 -91.198 -12.792 1.00 0.00 H +ATOM 563 N ILE A 36 49.416 -88.282 -12.010 1.00 5.86 N +ATOM 564 CA ILE A 36 49.696 -86.931 -12.506 1.00 6.07 C +ATOM 565 C ILE A 36 51.215 -86.697 -12.512 1.00 6.36 C +ATOM 566 O ILE A 36 51.875 -86.973 -11.510 1.00 6.18 O +ATOM 567 CB ILE A 36 49.027 -85.902 -11.583 1.00 7.47 C +ATOM 568 CG1 ILE A 36 47.532 -86.243 -11.386 1.00 8.52 C +ATOM 569 CG2 ILE A 36 49.145 -84.507 -12.207 1.00 7.36 C +ATOM 570 CD1 ILE A 36 47.032 -85.624 -10.076 1.00 9.49 C +ATOM 571 H ILE A 36 49.180 -88.409 -11.064 1.00 0.00 H +ATOM 572 HA ILE A 36 49.298 -86.828 -13.502 1.00 0.00 H +ATOM 573 HB ILE A 36 49.530 -85.910 -10.625 1.00 0.00 H +ATOM 574 HG12 ILE A 36 46.955 -85.851 -12.211 1.00 0.00 H +ATOM 575 HG13 ILE A 36 47.401 -87.313 -11.339 1.00 0.00 H +ATOM 576 HG21 ILE A 36 48.864 -83.763 -11.479 1.00 0.00 H +ATOM 577 HG22 ILE A 36 48.488 -84.439 -13.061 1.00 0.00 H +ATOM 578 HG23 ILE A 36 50.161 -84.336 -12.524 1.00 0.00 H +ATOM 579 HD11 ILE A 36 47.108 -84.548 -10.135 1.00 0.00 H +ATOM 580 HD12 ILE A 36 47.633 -85.982 -9.254 1.00 0.00 H +ATOM 581 HD13 ILE A 36 46.001 -85.903 -9.917 1.00 0.00 H +ATOM 582 N PRO A 37 51.799 -86.216 -13.595 1.00 8.65 N +ATOM 583 CA PRO A 37 53.278 -85.989 -13.648 1.00 9.18 C +ATOM 584 C PRO A 37 53.709 -84.739 -12.835 1.00 9.85 C +ATOM 585 O PRO A 37 53.087 -83.684 -12.954 1.00 8.51 O +ATOM 586 CB PRO A 37 53.553 -85.820 -15.144 1.00 11.42 C +ATOM 587 CG PRO A 37 52.303 -85.199 -15.656 1.00 9.27 C +ATOM 588 CD PRO A 37 51.157 -85.840 -14.871 1.00 8.33 C +ATOM 589 HA PRO A 37 53.757 -86.853 -13.256 1.00 0.00 H +ATOM 590 HB2 PRO A 37 54.396 -85.158 -15.304 1.00 0.00 H +ATOM 591 HB3 PRO A 37 53.715 -86.773 -15.616 1.00 0.00 H +ATOM 592 HG2 PRO A 37 52.342 -84.143 -15.468 1.00 0.00 H +ATOM 593 HG3 PRO A 37 52.174 -85.349 -16.715 1.00 0.00 H +ATOM 594 HD2 PRO A 37 50.360 -85.126 -14.711 1.00 0.00 H +ATOM 595 HD3 PRO A 37 50.790 -86.719 -15.378 1.00 0.00 H +ATOM 596 N PRO A 38 54.749 -84.837 -12.003 1.00 8.71 N +ATOM 597 CA PRO A 38 55.233 -83.685 -11.161 1.00 9.08 C +ATOM 598 C PRO A 38 55.453 -82.368 -11.923 1.00 9.28 C +ATOM 599 O PRO A 38 55.322 -81.295 -11.334 1.00 6.50 O +ATOM 600 CB PRO A 38 56.572 -84.176 -10.593 1.00 10.31 C +ATOM 601 CG PRO A 38 56.465 -85.660 -10.565 1.00 10.81 C +ATOM 602 CD PRO A 38 55.573 -86.049 -11.747 1.00 12.00 C +ATOM 603 HA PRO A 38 54.524 -83.490 -10.378 1.00 0.00 H +ATOM 604 HB2 PRO A 38 57.391 -83.872 -11.237 1.00 0.00 H +ATOM 605 HB3 PRO A 38 56.722 -83.793 -9.596 1.00 0.00 H +ATOM 606 HG2 PRO A 38 57.446 -86.110 -10.668 1.00 0.00 H +ATOM 607 HG3 PRO A 38 56.004 -85.982 -9.641 1.00 0.00 H +ATOM 608 HD2 PRO A 38 56.171 -86.292 -12.617 1.00 0.00 H +ATOM 609 HD3 PRO A 38 54.946 -86.880 -11.466 1.00 0.00 H +ATOM 610 N ASP A 39 55.817 -82.429 -13.193 1.00 11.20 N +ATOM 611 CA ASP A 39 56.081 -81.203 -13.949 1.00 14.96 C +ATOM 612 C ASP A 39 54.792 -80.444 -14.255 1.00 13.99 C +ATOM 613 O ASP A 39 54.825 -79.259 -14.583 1.00 13.75 O +ATOM 614 CB ASP A 39 56.822 -81.548 -15.243 1.00 24.16 C +ATOM 615 CG ASP A 39 57.288 -80.274 -15.940 1.00 31.06 C +ATOM 616 OD1 ASP A 39 57.031 -79.205 -15.413 1.00 35.55 O +ATOM 617 OD2 ASP A 39 57.894 -80.387 -16.993 1.00 34.22 O +ATOM 618 H ASP A 39 55.945 -83.305 -13.620 1.00 0.00 H +ATOM 619 HA ASP A 39 56.718 -80.583 -13.337 1.00 0.00 H +ATOM 620 HB2 ASP A 39 57.680 -82.162 -15.010 1.00 0.00 H +ATOM 621 HB3 ASP A 39 56.160 -82.093 -15.900 1.00 0.00 H +ATOM 622 N GLN A 40 53.655 -81.131 -14.150 1.00 11.60 N +ATOM 623 CA GLN A 40 52.358 -80.506 -14.424 1.00 10.76 C +ATOM 624 C GLN A 40 51.639 -80.101 -13.142 1.00 8.01 C +ATOM 625 O GLN A 40 50.514 -79.602 -13.183 1.00 8.96 O +ATOM 626 CB GLN A 40 51.463 -81.459 -15.210 1.00 11.14 C +ATOM 627 CG GLN A 40 52.082 -81.736 -16.579 1.00 14.85 C +ATOM 628 CD GLN A 40 52.027 -80.483 -17.447 1.00 16.11 C +ATOM 629 OE1 GLN A 40 52.980 -79.704 -17.476 1.00 20.52 O +ATOM 630 NE2 GLN A 40 50.968 -80.249 -18.171 1.00 18.16 N +ATOM 631 H GLN A 40 53.685 -82.068 -13.864 1.00 0.00 H +ATOM 632 HA GLN A 40 52.515 -79.621 -15.026 1.00 0.00 H +ATOM 633 HB2 GLN A 40 51.351 -82.384 -14.675 1.00 0.00 H +ATOM 634 HB3 GLN A 40 50.499 -81.018 -15.334 1.00 0.00 H +ATOM 635 HG2 GLN A 40 53.109 -82.037 -16.451 1.00 0.00 H +ATOM 636 HG3 GLN A 40 51.531 -82.528 -17.063 1.00 0.00 H +ATOM 637 HE21 GLN A 40 50.214 -80.875 -18.154 1.00 0.00 H +ATOM 638 HE22 GLN A 40 50.926 -79.447 -18.733 1.00 0.00 H +ATOM 639 N GLN A 41 52.271 -80.365 -12.005 1.00 6.52 N +ATOM 640 CA GLN A 41 51.654 -80.070 -10.708 1.00 3.87 C +ATOM 641 C GLN A 41 52.252 -78.859 -9.999 1.00 4.79 C +ATOM 642 O GLN A 41 53.469 -78.678 -9.946 1.00 6.34 O +ATOM 643 CB GLN A 41 51.819 -81.285 -9.792 1.00 4.20 C +ATOM 644 CG GLN A 41 50.903 -82.414 -10.246 1.00 3.20 C +ATOM 645 CD GLN A 41 51.044 -83.595 -9.291 1.00 4.89 C +ATOM 646 OE1 GLN A 41 50.609 -83.521 -8.143 1.00 5.21 O +ATOM 647 NE2 GLN A 41 51.631 -84.686 -9.700 1.00 7.13 N +ATOM 648 H GLN A 41 53.151 -80.798 -12.040 1.00 0.00 H +ATOM 649 HA GLN A 41 50.595 -79.902 -10.844 1.00 0.00 H +ATOM 650 HB2 GLN A 41 52.841 -81.623 -9.839 1.00 0.00 H +ATOM 651 HB3 GLN A 41 51.577 -81.015 -8.774 1.00 0.00 H +ATOM 652 HG2 GLN A 41 49.880 -82.071 -10.247 1.00 0.00 H +ATOM 653 HG3 GLN A 41 51.194 -82.735 -11.234 1.00 0.00 H +ATOM 654 HE21 GLN A 41 51.977 -84.743 -10.615 1.00 0.00 H +ATOM 655 HE22 GLN A 41 51.726 -85.449 -9.092 1.00 0.00 H +ATOM 656 N ARG A 42 51.358 -78.076 -9.394 1.00 5.73 N +ATOM 657 CA ARG A 42 51.734 -76.909 -8.600 1.00 6.97 C +ATOM 658 C ARG A 42 51.089 -77.043 -7.225 1.00 7.15 C +ATOM 659 O ARG A 42 49.871 -77.170 -7.117 1.00 7.33 O +ATOM 660 CB ARG A 42 51.268 -75.611 -9.264 1.00 13.23 C +ATOM 661 CG ARG A 42 52.090 -75.345 -10.520 1.00 21.27 C +ATOM 662 CD ARG A 42 51.613 -74.047 -11.172 1.00 26.14 C +ATOM 663 NE ARG A 42 52.385 -73.777 -12.380 1.00 32.26 N +ATOM 664 CZ ARG A 42 52.462 -72.552 -12.888 1.00 34.32 C +ATOM 665 NH1 ARG A 42 51.582 -71.649 -12.551 1.00 35.30 N +ATOM 666 NH2 ARG A 42 53.418 -72.252 -13.723 1.00 36.39 N +ATOM 667 H ARG A 42 50.411 -78.315 -9.455 1.00 0.00 H +ATOM 668 HA ARG A 42 52.803 -76.882 -8.484 1.00 0.00 H +ATOM 669 HB2 ARG A 42 50.237 -75.709 -9.543 1.00 0.00 H +ATOM 670 HB3 ARG A 42 51.383 -74.787 -8.578 1.00 0.00 H +ATOM 671 HG2 ARG A 42 53.132 -75.255 -10.253 1.00 0.00 H +ATOM 672 HG3 ARG A 42 51.961 -76.162 -11.212 1.00 0.00 H +ATOM 673 HD2 ARG A 42 50.568 -74.138 -11.428 1.00 0.00 H +ATOM 674 HD3 ARG A 42 51.739 -73.231 -10.474 1.00 0.00 H +ATOM 675 HE ARG A 42 52.855 -74.513 -12.825 1.00 0.00 H +ATOM 676 HH11 ARG A 42 50.849 -71.879 -11.910 1.00 0.00 H +ATOM 677 HH12 ARG A 42 51.640 -70.727 -12.933 1.00 0.00 H +ATOM 678 HH21 ARG A 42 54.092 -72.945 -13.980 1.00 0.00 H +ATOM 679 HH22 ARG A 42 53.478 -71.330 -14.105 1.00 0.00 H +ATOM 680 N LEU A 43 51.904 -77.025 -6.173 1.00 4.65 N +ATOM 681 CA LEU A 43 51.395 -77.157 -4.804 1.00 3.51 C +ATOM 682 C LEU A 43 51.385 -75.803 -4.119 1.00 5.56 C +ATOM 683 O LEU A 43 52.368 -75.063 -4.153 1.00 4.19 O +ATOM 684 CB LEU A 43 52.264 -78.158 -4.031 1.00 3.74 C +ATOM 685 CG LEU A 43 52.065 -79.592 -4.544 1.00 6.32 C +ATOM 686 CD1 LEU A 43 53.100 -80.496 -3.870 1.00 9.55 C +ATOM 687 CD2 LEU A 43 50.652 -80.097 -4.192 1.00 6.41 C +ATOM 688 H LEU A 43 52.869 -76.921 -6.320 1.00 0.00 H +ATOM 689 HA LEU A 43 50.380 -77.519 -4.835 1.00 0.00 H +ATOM 690 HB2 LEU A 43 53.305 -77.883 -4.125 1.00 0.00 H +ATOM 691 HB3 LEU A 43 51.965 -78.095 -2.996 1.00 0.00 H +ATOM 692 HG LEU A 43 52.206 -79.616 -5.615 1.00 0.00 H +ATOM 693 HD11 LEU A 43 53.083 -80.331 -2.803 1.00 0.00 H +ATOM 694 HD12 LEU A 43 54.083 -80.266 -4.254 1.00 0.00 H +ATOM 695 HD13 LEU A 43 52.866 -81.530 -4.079 1.00 0.00 H +ATOM 696 HD21 LEU A 43 50.639 -81.178 -4.205 1.00 0.00 H +ATOM 697 HD22 LEU A 43 49.944 -79.729 -4.915 1.00 0.00 H +ATOM 698 HD23 LEU A 43 50.372 -79.750 -3.208 1.00 0.00 H +ATOM 699 N ILE A 44 50.239 -75.475 -3.526 1.00 4.58 N +ATOM 700 CA ILE A 44 50.061 -74.190 -2.858 1.00 5.55 C +ATOM 701 C ILE A 44 49.581 -74.366 -1.423 1.00 5.46 C +ATOM 702 O ILE A 44 48.678 -75.158 -1.143 1.00 6.04 O +ATOM 703 CB ILE A 44 49.055 -73.356 -3.665 1.00 6.80 C +ATOM 704 CG1 ILE A 44 49.519 -73.336 -5.152 1.00 10.31 C +ATOM 705 CG2 ILE A 44 48.980 -71.935 -3.082 1.00 7.39 C +ATOM 706 CD1 ILE A 44 49.168 -72.016 -5.848 1.00 13.90 C +ATOM 707 H ILE A 44 49.485 -76.099 -3.568 1.00 0.00 H +ATOM 708 HA ILE A 44 51.001 -73.654 -2.842 1.00 0.00 H +ATOM 709 HB ILE A 44 48.079 -73.817 -3.598 1.00 0.00 H +ATOM 710 HG12 ILE A 44 50.591 -73.472 -5.203 1.00 0.00 H +ATOM 711 HG13 ILE A 44 49.040 -74.148 -5.682 1.00 0.00 H +ATOM 712 HG21 ILE A 44 48.160 -71.402 -3.541 1.00 0.00 H +ATOM 713 HG22 ILE A 44 49.904 -71.414 -3.280 1.00 0.00 H +ATOM 714 HG23 ILE A 44 48.817 -71.987 -2.015 1.00 0.00 H +ATOM 715 HD11 ILE A 44 48.159 -71.729 -5.592 1.00 0.00 H +ATOM 716 HD12 ILE A 44 49.247 -72.141 -6.918 1.00 0.00 H +ATOM 717 HD13 ILE A 44 49.856 -71.249 -5.523 1.00 0.00 H +ATOM 718 N PHE A 45 50.191 -73.594 -0.524 1.00 6.75 N +ATOM 719 CA PHE A 45 49.831 -73.624 0.892 1.00 4.70 C +ATOM 720 C PHE A 45 49.795 -72.203 1.441 1.00 6.34 C +ATOM 721 O PHE A 45 50.745 -71.437 1.277 1.00 5.45 O +ATOM 722 CB PHE A 45 50.836 -74.466 1.682 1.00 5.51 C +ATOM 723 CG PHE A 45 50.514 -74.388 3.156 1.00 5.98 C +ATOM 724 CD1 PHE A 45 49.627 -75.308 3.729 1.00 5.87 C +ATOM 725 CD2 PHE A 45 51.101 -73.394 3.948 1.00 6.86 C +ATOM 726 CE1 PHE A 45 49.328 -75.233 5.095 1.00 6.64 C +ATOM 727 CE2 PHE A 45 50.802 -73.319 5.314 1.00 6.68 C +ATOM 728 CZ PHE A 45 49.916 -74.239 5.887 1.00 6.84 C +ATOM 729 H PHE A 45 50.888 -72.977 -0.825 1.00 0.00 H +ATOM 730 HA PHE A 45 48.849 -74.066 0.999 1.00 0.00 H +ATOM 731 HB2 PHE A 45 50.778 -75.494 1.356 1.00 0.00 H +ATOM 732 HB3 PHE A 45 51.830 -74.092 1.512 1.00 0.00 H +ATOM 733 HD1 PHE A 45 49.175 -76.074 3.119 1.00 0.00 H +ATOM 734 HD2 PHE A 45 51.785 -72.685 3.506 1.00 0.00 H +ATOM 735 HE1 PHE A 45 48.644 -75.942 5.538 1.00 0.00 H +ATOM 736 HE2 PHE A 45 51.255 -72.553 5.925 1.00 0.00 H +ATOM 737 HZ PHE A 45 49.684 -74.181 6.941 1.00 0.00 H +ATOM 738 N ALA A 46 48.697 -71.863 2.098 1.00 6.53 N +ATOM 739 CA ALA A 46 48.531 -70.540 2.685 1.00 7.15 C +ATOM 740 C ALA A 46 48.844 -69.427 1.686 1.00 9.00 C +ATOM 741 O ALA A 46 49.410 -68.395 2.045 1.00 11.15 O +ATOM 742 CB ALA A 46 49.403 -70.422 3.937 1.00 8.99 C +ATOM 743 H ALA A 46 47.982 -72.525 2.206 1.00 0.00 H +ATOM 744 HA ALA A 46 47.500 -70.440 2.988 1.00 0.00 H +ATOM 745 HB1 ALA A 46 49.156 -69.511 4.462 1.00 0.00 H +ATOM 746 HB2 ALA A 46 50.445 -70.400 3.650 1.00 0.00 H +ATOM 747 HB3 ALA A 46 49.225 -71.269 4.582 1.00 0.00 H +ATOM 748 N GLY A 47 48.410 -69.627 0.440 1.00 9.35 N +ATOM 749 CA GLY A 47 48.588 -68.610 -0.595 1.00 11.68 C +ATOM 750 C GLY A 47 49.985 -68.579 -1.212 1.00 11.14 C +ATOM 751 O GLY A 47 50.250 -67.739 -2.072 1.00 13.93 O +ATOM 752 H GLY A 47 47.924 -70.449 0.225 1.00 0.00 H +ATOM 753 HA2 GLY A 47 47.874 -68.776 -1.388 1.00 0.00 H +ATOM 754 HA3 GLY A 47 48.386 -67.644 -0.155 1.00 0.00 H +ATOM 755 N LYS A 48 50.895 -69.461 -0.776 1.00 10.47 N +ATOM 756 CA LYS A 48 52.266 -69.463 -1.313 1.00 8.82 C +ATOM 757 C LYS A 48 52.554 -70.728 -2.123 1.00 7.68 C +ATOM 758 O LYS A 48 52.196 -71.832 -1.714 1.00 6.47 O +ATOM 759 CB LYS A 48 53.287 -69.390 -0.166 1.00 9.74 C +ATOM 760 CG LYS A 48 52.921 -68.267 0.816 1.00 14.14 C +ATOM 761 CD LYS A 48 53.649 -68.489 2.146 1.00 16.32 C +ATOM 762 CE LYS A 48 55.159 -68.389 1.932 1.00 20.04 C +ATOM 763 NZ LYS A 48 55.834 -68.216 3.250 1.00 23.92 N +ATOM 764 H LYS A 48 50.663 -70.094 -0.070 1.00 0.00 H +ATOM 765 HA LYS A 48 52.411 -68.602 -1.951 1.00 0.00 H +ATOM 766 HB2 LYS A 48 53.287 -70.344 0.341 1.00 0.00 H +ATOM 767 HB3 LYS A 48 54.276 -69.212 -0.563 1.00 0.00 H +ATOM 768 HG2 LYS A 48 53.219 -67.316 0.399 1.00 0.00 H +ATOM 769 HG3 LYS A 48 51.858 -68.264 0.993 1.00 0.00 H +ATOM 770 HD2 LYS A 48 53.335 -67.738 2.856 1.00 0.00 H +ATOM 771 HD3 LYS A 48 53.407 -69.469 2.528 1.00 0.00 H +ATOM 772 HE2 LYS A 48 55.515 -69.292 1.460 1.00 0.00 H +ATOM 773 HE3 LYS A 48 55.379 -67.541 1.301 1.00 0.00 H +ATOM 774 HZ1 LYS A 48 56.833 -68.491 3.167 1.00 0.00 H +ATOM 775 HZ2 LYS A 48 55.366 -68.817 3.959 1.00 0.00 H +ATOM 776 HZ3 LYS A 48 55.774 -67.221 3.543 1.00 0.00 H +ATOM 777 N GLN A 49 53.241 -70.561 -3.256 1.00 8.89 N +ATOM 778 CA GLN A 49 53.610 -71.709 -4.082 1.00 7.18 C +ATOM 779 C GLN A 49 54.818 -72.393 -3.443 1.00 8.23 C +ATOM 780 O GLN A 49 55.808 -71.736 -3.121 1.00 9.70 O +ATOM 781 CB GLN A 49 53.950 -71.260 -5.507 1.00 11.67 C +ATOM 782 CG GLN A 49 52.674 -70.825 -6.230 1.00 15.82 C +ATOM 783 CD GLN A 49 53.016 -70.306 -7.623 1.00 20.21 C +ATOM 784 OE1 GLN A 49 52.548 -70.853 -8.621 1.00 23.23 O +ATOM 785 NE2 GLN A 49 53.806 -69.275 -7.750 1.00 20.67 N +ATOM 786 H GLN A 49 53.533 -69.662 -3.524 1.00 0.00 H +ATOM 787 HA GLN A 49 52.783 -72.405 -4.110 1.00 0.00 H +ATOM 788 HB2 GLN A 49 54.640 -70.432 -5.467 1.00 0.00 H +ATOM 789 HB3 GLN A 49 54.400 -72.080 -6.043 1.00 0.00 H +ATOM 790 HG2 GLN A 49 52.010 -71.672 -6.318 1.00 0.00 H +ATOM 791 HG3 GLN A 49 52.189 -70.044 -5.665 1.00 0.00 H +ATOM 792 HE21 GLN A 49 54.175 -68.839 -6.953 1.00 0.00 H +ATOM 793 HE22 GLN A 49 54.028 -68.935 -8.642 1.00 0.00 H +ATOM 794 N LEU A 50 54.735 -73.708 -3.254 1.00 6.51 N +ATOM 795 CA LEU A 50 55.835 -74.456 -2.642 1.00 7.41 C +ATOM 796 C LEU A 50 56.860 -74.894 -3.694 1.00 8.27 C +ATOM 797 O LEU A 50 56.496 -75.347 -4.779 1.00 8.34 O +ATOM 798 CB LEU A 50 55.284 -75.688 -1.920 1.00 7.13 C +ATOM 799 CG LEU A 50 54.158 -75.275 -0.967 1.00 7.53 C +ATOM 800 CD1 LEU A 50 53.564 -76.526 -0.312 1.00 8.14 C +ATOM 801 CD2 LEU A 50 54.706 -74.332 0.115 1.00 9.11 C +ATOM 802 H LEU A 50 53.920 -74.183 -3.520 1.00 0.00 H +ATOM 803 HA LEU A 50 56.331 -73.831 -1.914 1.00 0.00 H +ATOM 804 HB2 LEU A 50 54.905 -76.400 -2.640 1.00 0.00 H +ATOM 805 HB3 LEU A 50 56.080 -76.147 -1.361 1.00 0.00 H +ATOM 806 HG LEU A 50 53.392 -74.770 -1.538 1.00 0.00 H +ATOM 807 HD11 LEU A 50 53.414 -77.290 -1.061 1.00 0.00 H +ATOM 808 HD12 LEU A 50 52.617 -76.279 0.143 1.00 0.00 H +ATOM 809 HD13 LEU A 50 54.242 -76.892 0.445 1.00 0.00 H +ATOM 810 HD21 LEU A 50 54.056 -74.347 0.976 1.00 0.00 H +ATOM 811 HD22 LEU A 50 54.757 -73.327 -0.274 1.00 0.00 H +ATOM 812 HD23 LEU A 50 55.691 -74.654 0.408 1.00 0.00 H +ATOM 813 N GLU A 51 58.149 -74.736 -3.364 1.00 9.43 N +ATOM 814 CA GLU A 51 59.226 -75.100 -4.300 1.00 11.90 C +ATOM 815 C GLU A 51 59.707 -76.540 -4.099 1.00 11.49 C +ATOM 816 O GLU A 51 59.639 -77.083 -2.999 1.00 9.88 O +ATOM 817 CB GLU A 51 60.403 -74.133 -4.156 1.00 16.56 C +ATOM 818 CG GLU A 51 60.001 -72.760 -4.701 1.00 26.06 C +ATOM 819 CD GLU A 51 61.163 -71.781 -4.565 1.00 29.86 C +ATOM 820 OE1 GLU A 51 62.121 -72.119 -3.889 1.00 32.13 O +ATOM 821 OE2 GLU A 51 61.079 -70.709 -5.141 1.00 33.44 O +ATOM 822 H GLU A 51 58.380 -74.350 -2.494 1.00 0.00 H +ATOM 823 HA GLU A 51 58.836 -75.026 -5.305 1.00 0.00 H +ATOM 824 HB2 GLU A 51 60.675 -74.053 -3.114 1.00 0.00 H +ATOM 825 HB3 GLU A 51 61.243 -74.503 -4.724 1.00 0.00 H +ATOM 826 HG2 GLU A 51 59.743 -72.868 -5.744 1.00 0.00 H +ATOM 827 HG3 GLU A 51 59.144 -72.379 -4.165 1.00 0.00 H +ATOM 828 N ASP A 52 60.168 -77.149 -5.202 1.00 12.71 N +ATOM 829 CA ASP A 52 60.633 -78.542 -5.186 1.00 16.56 C +ATOM 830 C ASP A 52 61.917 -78.750 -4.367 1.00 15.83 C +ATOM 831 O ASP A 52 62.219 -79.878 -3.978 1.00 17.21 O +ATOM 832 CB ASP A 52 60.853 -79.025 -6.623 1.00 21.05 C +ATOM 833 CG ASP A 52 59.516 -79.179 -7.336 1.00 25.12 C +ATOM 834 OD1 ASP A 52 59.069 -78.215 -7.936 1.00 25.82 O +ATOM 835 OD2 ASP A 52 58.960 -80.261 -7.269 1.00 28.37 O +ATOM 836 H ASP A 52 60.178 -76.668 -6.048 1.00 0.00 H +ATOM 837 HA ASP A 52 59.877 -79.153 -4.740 1.00 0.00 H +ATOM 838 HB2 ASP A 52 61.463 -78.318 -7.158 1.00 0.00 H +ATOM 839 HB3 ASP A 52 61.343 -79.979 -6.602 1.00 0.00 H +ATOM 840 N GLY A 53 62.682 -77.690 -4.119 1.00 15.00 N +ATOM 841 CA GLY A 53 63.937 -77.820 -3.357 1.00 11.77 C +ATOM 842 C GLY A 53 63.766 -77.537 -1.855 1.00 11.10 C +ATOM 843 O GLY A 53 64.747 -77.559 -1.112 1.00 11.25 O +ATOM 844 H GLY A 53 62.413 -76.811 -4.458 1.00 0.00 H +ATOM 845 HA2 GLY A 53 64.321 -78.825 -3.472 1.00 0.00 H +ATOM 846 HA3 GLY A 53 64.654 -77.125 -3.766 1.00 0.00 H +ATOM 847 N ARG A 54 62.541 -77.280 -1.409 1.00 8.53 N +ATOM 848 CA ARG A 54 62.294 -77.004 0.024 1.00 9.05 C +ATOM 849 C ARG A 54 61.506 -78.148 0.688 1.00 8.96 C +ATOM 850 O ARG A 54 60.956 -79.010 0.001 1.00 11.60 O +ATOM 851 CB ARG A 54 61.499 -75.709 0.151 1.00 7.97 C +ATOM 852 CG ARG A 54 62.263 -74.499 -0.418 1.00 9.62 C +ATOM 853 CD ARG A 54 63.647 -74.346 0.227 1.00 12.20 C +ATOM 854 NE ARG A 54 64.190 -73.024 -0.072 1.00 18.23 N +ATOM 855 CZ ARG A 54 64.862 -72.791 -1.196 1.00 22.08 C +ATOM 856 NH1 ARG A 54 65.586 -73.735 -1.732 1.00 25.50 N +ATOM 857 NH2 ARG A 54 64.797 -71.618 -1.765 1.00 23.38 N +ATOM 858 H ARG A 54 61.784 -77.282 -2.037 1.00 0.00 H +ATOM 859 HA ARG A 54 63.232 -76.901 0.543 1.00 0.00 H +ATOM 860 HB2 ARG A 54 60.584 -75.824 -0.404 1.00 0.00 H +ATOM 861 HB3 ARG A 54 61.267 -75.530 1.191 1.00 0.00 H +ATOM 862 HG2 ARG A 54 62.351 -74.575 -1.492 1.00 0.00 H +ATOM 863 HG3 ARG A 54 61.686 -73.611 -0.208 1.00 0.00 H +ATOM 864 HD2 ARG A 54 63.554 -74.456 1.296 1.00 0.00 H +ATOM 865 HD3 ARG A 54 64.318 -75.100 -0.156 1.00 0.00 H +ATOM 866 HE ARG A 54 64.057 -72.294 0.569 1.00 0.00 H +ATOM 867 HH11 ARG A 54 65.637 -74.634 -1.298 1.00 0.00 H +ATOM 868 HH12 ARG A 54 66.090 -73.560 -2.578 1.00 0.00 H +ATOM 869 HH21 ARG A 54 64.242 -70.894 -1.355 1.00 0.00 H +ATOM 870 HH22 ARG A 54 65.302 -71.443 -2.610 1.00 0.00 H +ATOM 871 N THR A 55 61.466 -78.156 2.040 1.00 9.05 N +ATOM 872 CA THR A 55 60.742 -79.201 2.795 1.00 9.03 C +ATOM 873 C THR A 55 59.452 -78.671 3.430 1.00 8.15 C +ATOM 874 O THR A 55 59.226 -77.466 3.518 1.00 5.91 O +ATOM 875 CB THR A 55 61.593 -79.759 3.940 1.00 11.15 C +ATOM 876 OG1 THR A 55 61.838 -78.735 4.895 1.00 11.95 O +ATOM 877 CG2 THR A 55 62.923 -80.280 3.394 1.00 11.71 C +ATOM 878 H THR A 55 61.927 -77.446 2.528 1.00 0.00 H +ATOM 879 HA THR A 55 60.491 -80.006 2.134 1.00 0.00 H +ATOM 880 HB THR A 55 61.060 -80.574 4.404 1.00 0.00 H +ATOM 881 HG1 THR A 55 61.093 -78.710 5.500 1.00 0.00 H +ATOM 882 HG21 THR A 55 62.736 -80.939 2.560 1.00 0.00 H +ATOM 883 HG22 THR A 55 63.442 -80.824 4.173 1.00 0.00 H +ATOM 884 HG23 THR A 55 63.531 -79.449 3.069 1.00 0.00 H +ATOM 885 N LEU A 56 58.625 -79.616 3.897 1.00 6.91 N +ATOM 886 CA LEU A 56 57.360 -79.276 4.565 1.00 8.29 C +ATOM 887 C LEU A 56 57.606 -78.428 5.813 1.00 8.05 C +ATOM 888 O LEU A 56 56.864 -77.480 6.071 1.00 10.17 O +ATOM 889 CB LEU A 56 56.608 -80.545 4.997 1.00 6.60 C +ATOM 890 CG LEU A 56 56.219 -81.398 3.785 1.00 7.73 C +ATOM 891 CD1 LEU A 56 55.620 -82.716 4.284 1.00 9.85 C +ATOM 892 CD2 LEU A 56 55.176 -80.665 2.928 1.00 8.64 C +ATOM 893 H LEU A 56 58.876 -80.561 3.783 1.00 0.00 H +ATOM 894 HA LEU A 56 56.732 -78.708 3.905 1.00 0.00 H +ATOM 895 HB2 LEU A 56 57.243 -81.127 5.648 1.00 0.00 H +ATOM 896 HB3 LEU A 56 55.714 -80.262 5.534 1.00 0.00 H +ATOM 897 HG LEU A 56 57.104 -81.613 3.204 1.00 0.00 H +ATOM 898 HD11 LEU A 56 54.801 -82.507 4.956 1.00 0.00 H +ATOM 899 HD12 LEU A 56 56.378 -83.282 4.805 1.00 0.00 H +ATOM 900 HD13 LEU A 56 55.259 -83.288 3.442 1.00 0.00 H +ATOM 901 HD21 LEU A 56 55.659 -79.920 2.326 1.00 0.00 H +ATOM 902 HD22 LEU A 56 54.451 -80.190 3.571 1.00 0.00 H +ATOM 903 HD23 LEU A 56 54.673 -81.373 2.286 1.00 0.00 H +ATOM 904 N SER A 57 58.623 -78.778 6.609 1.00 8.92 N +ATOM 905 CA SER A 57 58.877 -78.019 7.833 1.00 9.00 C +ATOM 906 C SER A 57 59.217 -76.561 7.535 1.00 9.44 C +ATOM 907 O SER A 57 58.938 -75.676 8.345 1.00 10.91 O +ATOM 908 CB SER A 57 59.991 -78.650 8.669 1.00 10.32 C +ATOM 909 OG SER A 57 61.188 -78.681 7.900 1.00 13.59 O +ATOM 910 H SER A 57 59.173 -79.553 6.401 1.00 0.00 H +ATOM 911 HA SER A 57 57.969 -78.026 8.417 1.00 0.00 H +ATOM 912 HB2 SER A 57 60.148 -78.036 9.539 1.00 0.00 H +ATOM 913 HB3 SER A 57 59.698 -79.656 8.940 1.00 0.00 H +ATOM 914 HG SER A 57 61.680 -79.467 8.148 1.00 0.00 H +ATOM 915 N ASP A 58 59.821 -76.313 6.390 1.00 9.11 N +ATOM 916 CA ASP A 58 60.192 -74.949 6.028 1.00 7.91 C +ATOM 917 C ASP A 58 58.953 -74.064 5.905 1.00 9.12 C +ATOM 918 O ASP A 58 59.023 -72.854 6.122 1.00 8.61 O +ATOM 919 CB ASP A 58 60.962 -74.950 4.706 1.00 8.41 C +ATOM 920 CG ASP A 58 62.339 -75.575 4.906 1.00 11.50 C +ATOM 921 OD1 ASP A 58 62.788 -75.621 6.039 1.00 10.05 O +ATOM 922 OD2 ASP A 58 62.921 -76.003 3.923 1.00 11.70 O +ATOM 923 H ASP A 58 60.036 -77.057 5.782 1.00 0.00 H +ATOM 924 HA ASP A 58 60.831 -74.546 6.800 1.00 0.00 H +ATOM 925 HB2 ASP A 58 60.414 -75.510 3.965 1.00 0.00 H +ATOM 926 HB3 ASP A 58 61.081 -73.938 4.352 1.00 0.00 H +ATOM 927 N TYR A 59 57.814 -74.670 5.555 1.00 7.97 N +ATOM 928 CA TYR A 59 56.559 -73.920 5.405 1.00 8.45 C +ATOM 929 C TYR A 59 55.669 -74.061 6.638 1.00 10.98 C +ATOM 930 O TYR A 59 54.485 -73.728 6.596 1.00 12.95 O +ATOM 931 CB TYR A 59 55.779 -74.407 4.185 1.00 7.94 C +ATOM 932 CG TYR A 59 56.502 -73.991 2.936 1.00 6.91 C +ATOM 933 CD1 TYR A 59 56.228 -72.752 2.345 1.00 6.98 C +ATOM 934 CD2 TYR A 59 57.451 -74.842 2.371 1.00 4.59 C +ATOM 935 CE1 TYR A 59 56.907 -72.367 1.183 1.00 6.52 C +ATOM 936 CE2 TYR A 59 58.128 -74.459 1.215 1.00 5.39 C +ATOM 937 CZ TYR A 59 57.859 -73.222 0.618 1.00 6.76 C +ATOM 938 OH TYR A 59 58.532 -72.846 -0.527 1.00 7.63 O +ATOM 939 H TYR A 59 57.812 -75.640 5.405 1.00 0.00 H +ATOM 940 HA TYR A 59 56.789 -72.871 5.284 1.00 0.00 H +ATOM 941 HB2 TYR A 59 55.700 -75.484 4.209 1.00 0.00 H +ATOM 942 HB3 TYR A 59 54.790 -73.972 4.193 1.00 0.00 H +ATOM 943 HD1 TYR A 59 55.493 -72.094 2.784 1.00 0.00 H +ATOM 944 HD2 TYR A 59 57.660 -75.798 2.829 1.00 0.00 H +ATOM 945 HE1 TYR A 59 56.697 -71.412 0.726 1.00 0.00 H +ATOM 946 HE2 TYR A 59 58.852 -75.119 0.783 1.00 0.00 H +ATOM 947 HH TYR A 59 58.205 -73.382 -1.253 1.00 0.00 H +ATOM 948 N ASN A 60 56.242 -74.557 7.735 1.00 12.38 N +ATOM 949 CA ASN A 60 55.514 -74.749 8.985 1.00 13.94 C +ATOM 950 C ASN A 60 54.203 -75.502 8.774 1.00 14.16 C +ATOM 951 O ASN A 60 53.195 -75.195 9.411 1.00 14.26 O +ATOM 952 CB ASN A 60 55.238 -73.407 9.667 1.00 19.23 C +ATOM 953 CG ASN A 60 56.551 -72.702 9.985 1.00 22.65 C +ATOM 954 OD1 ASN A 60 57.453 -73.302 10.570 1.00 25.45 O +ATOM 955 ND2 ASN A 60 56.713 -71.453 9.640 1.00 24.09 N +ATOM 956 H ASN A 60 57.183 -74.807 7.705 1.00 0.00 H +ATOM 957 HA ASN A 60 56.138 -75.339 9.641 1.00 0.00 H +ATOM 958 HB2 ASN A 60 54.647 -72.787 9.009 1.00 0.00 H +ATOM 959 HB3 ASN A 60 54.693 -73.577 10.584 1.00 0.00 H +ATOM 960 HD21 ASN A 60 55.992 -70.975 9.179 1.00 0.00 H +ATOM 961 HD22 ASN A 60 57.554 -70.994 9.844 1.00 0.00 H +ATOM 962 N ILE A 61 54.227 -76.510 7.905 1.00 11.08 N +ATOM 963 CA ILE A 61 53.032 -77.317 7.662 1.00 11.78 C +ATOM 964 C ILE A 61 52.935 -78.346 8.786 1.00 13.74 C +ATOM 965 O ILE A 61 53.870 -79.112 9.021 1.00 14.60 O +ATOM 966 CB ILE A 61 53.119 -77.959 6.269 1.00 11.80 C +ATOM 967 CG1 ILE A 61 53.090 -76.842 5.222 1.00 11.56 C +ATOM 968 CG2 ILE A 61 51.929 -78.893 6.034 1.00 13.29 C +ATOM 969 CD1 ILE A 61 53.369 -77.407 3.825 1.00 11.42 C +ATOM 970 H ILE A 61 55.066 -76.736 7.450 1.00 0.00 H +ATOM 971 HA ILE A 61 52.161 -76.678 7.714 1.00 0.00 H +ATOM 972 HB ILE A 61 54.041 -78.514 6.185 1.00 0.00 H +ATOM 973 HG12 ILE A 61 52.117 -76.374 5.229 1.00 0.00 H +ATOM 974 HG13 ILE A 61 53.840 -76.106 5.466 1.00 0.00 H +ATOM 975 HG21 ILE A 61 51.874 -79.626 6.824 1.00 0.00 H +ATOM 976 HG22 ILE A 61 52.049 -79.397 5.086 1.00 0.00 H +ATOM 977 HG23 ILE A 61 51.023 -78.311 6.017 1.00 0.00 H +ATOM 978 HD11 ILE A 61 52.737 -78.264 3.647 1.00 0.00 H +ATOM 979 HD12 ILE A 61 54.405 -77.704 3.758 1.00 0.00 H +ATOM 980 HD13 ILE A 61 53.164 -76.649 3.084 1.00 0.00 H +ATOM 981 N GLN A 62 51.812 -78.319 9.517 1.00 13.97 N +ATOM 982 CA GLN A 62 51.602 -79.206 10.670 1.00 15.52 C +ATOM 983 C GLN A 62 50.600 -80.319 10.364 1.00 13.94 C +ATOM 984 O GLN A 62 49.931 -80.311 9.330 1.00 12.15 O +ATOM 985 CB GLN A 62 51.092 -78.363 11.839 1.00 19.53 C +ATOM 986 CG GLN A 62 52.217 -77.460 12.347 1.00 26.38 C +ATOM 987 CD GLN A 62 51.705 -76.572 13.476 1.00 30.61 C +ATOM 988 OE1 GLN A 62 50.498 -76.370 13.609 1.00 33.23 O +ATOM 989 NE2 GLN A 62 52.555 -76.026 14.301 1.00 32.71 N +ATOM 990 H GLN A 62 51.122 -77.663 9.294 1.00 0.00 H +ATOM 991 HA GLN A 62 52.548 -79.655 10.936 1.00 0.00 H +ATOM 992 HB2 GLN A 62 50.261 -77.755 11.509 1.00 0.00 H +ATOM 993 HB3 GLN A 62 50.767 -79.014 12.636 1.00 0.00 H +ATOM 994 HG2 GLN A 62 53.030 -78.071 12.711 1.00 0.00 H +ATOM 995 HG3 GLN A 62 52.570 -76.839 11.537 1.00 0.00 H +ATOM 996 HE21 GLN A 62 53.516 -76.188 14.194 1.00 0.00 H +ATOM 997 HE22 GLN A 62 52.233 -75.454 15.029 1.00 0.00 H +ATOM 998 N LYS A 63 50.534 -81.288 11.277 1.00 11.73 N +ATOM 999 CA LYS A 63 49.631 -82.417 11.077 1.00 11.97 C +ATOM 1000 C LYS A 63 48.214 -81.949 10.752 1.00 10.41 C +ATOM 1001 O LYS A 63 47.729 -80.955 11.294 1.00 9.59 O +ATOM 1002 CB LYS A 63 49.578 -83.343 12.294 1.00 13.73 C +ATOM 1003 CG LYS A 63 49.142 -82.526 13.516 1.00 16.98 C +ATOM 1004 CD LYS A 63 49.315 -83.343 14.805 1.00 20.19 C +ATOM 1005 CE LYS A 63 48.172 -84.350 14.953 1.00 23.42 C +ATOM 1006 NZ LYS A 63 48.342 -85.104 16.227 1.00 25.97 N +ATOM 1007 H LYS A 63 51.117 -81.254 12.061 1.00 0.00 H +ATOM 1008 HA LYS A 63 49.999 -82.997 10.243 1.00 0.00 H +ATOM 1009 HB2 LYS A 63 48.866 -84.133 12.109 1.00 0.00 H +ATOM 1010 HB3 LYS A 63 50.554 -83.768 12.476 1.00 0.00 H +ATOM 1011 HG2 LYS A 63 49.745 -81.632 13.578 1.00 0.00 H +ATOM 1012 HG3 LYS A 63 48.104 -82.248 13.407 1.00 0.00 H +ATOM 1013 HD2 LYS A 63 50.258 -83.869 14.772 1.00 0.00 H +ATOM 1014 HD3 LYS A 63 49.307 -82.665 15.645 1.00 0.00 H +ATOM 1015 HE2 LYS A 63 47.228 -83.826 14.967 1.00 0.00 H +ATOM 1016 HE3 LYS A 63 48.187 -85.041 14.124 1.00 0.00 H +ATOM 1017 HZ1 LYS A 63 47.421 -85.197 16.701 1.00 0.00 H +ATOM 1018 HZ2 LYS A 63 49.003 -84.592 16.846 1.00 0.00 H +ATOM 1019 HZ3 LYS A 63 48.720 -86.051 16.022 1.00 0.00 H +ATOM 1020 N GLU A 64 47.576 -82.675 9.838 1.00 10.04 N +ATOM 1021 CA GLU A 64 46.221 -82.366 9.379 1.00 10.94 C +ATOM 1022 C GLU A 64 46.149 -81.060 8.600 1.00 9.74 C +ATOM 1023 O GLU A 64 45.071 -80.486 8.453 1.00 9.42 O +ATOM 1024 CB GLU A 64 45.173 -82.320 10.495 1.00 18.31 C +ATOM 1025 CG GLU A 64 45.024 -83.709 11.116 1.00 24.16 C +ATOM 1026 CD GLU A 64 43.816 -83.724 12.048 1.00 29.00 C +ATOM 1027 OE1 GLU A 64 43.290 -82.657 12.319 1.00 31.72 O +ATOM 1028 OE2 GLU A 64 43.433 -84.801 12.474 1.00 32.61 O +ATOM 1029 H GLU A 64 48.041 -83.442 9.441 1.00 0.00 H +ATOM 1030 HA GLU A 64 45.921 -83.113 8.661 1.00 0.00 H +ATOM 1031 HB2 GLU A 64 45.484 -81.611 11.246 1.00 0.00 H +ATOM 1032 HB3 GLU A 64 44.220 -82.009 10.092 1.00 0.00 H +ATOM 1033 HG2 GLU A 64 44.880 -84.429 10.325 1.00 0.00 H +ATOM 1034 HG3 GLU A 64 45.907 -83.954 11.690 1.00 0.00 H +ATOM 1035 N SER A 65 47.265 -80.627 8.036 1.00 6.85 N +ATOM 1036 CA SER A 65 47.276 -79.438 7.200 1.00 6.90 C +ATOM 1037 C SER A 65 46.709 -79.816 5.840 1.00 4.72 C +ATOM 1038 O SER A 65 46.880 -80.946 5.383 1.00 3.91 O +ATOM 1039 CB SER A 65 48.698 -78.907 7.049 1.00 7.28 C +ATOM 1040 OG SER A 65 49.120 -78.322 8.274 1.00 10.56 O +ATOM 1041 H SER A 65 48.088 -81.143 8.165 1.00 0.00 H +ATOM 1042 HA SER A 65 46.650 -78.669 7.632 1.00 0.00 H +ATOM 1043 HB2 SER A 65 49.357 -79.724 6.805 1.00 0.00 H +ATOM 1044 HB3 SER A 65 48.721 -78.177 6.251 1.00 0.00 H +ATOM 1045 HG SER A 65 49.958 -78.720 8.519 1.00 0.00 H +ATOM 1046 N THR A 66 46.041 -78.864 5.183 1.00 4.48 N +ATOM 1047 CA THR A 66 45.459 -79.101 3.863 1.00 3.80 C +ATOM 1048 C THR A 66 46.211 -78.278 2.821 1.00 4.60 C +ATOM 1049 O THR A 66 46.289 -77.053 2.917 1.00 5.33 O +ATOM 1050 CB THR A 66 43.981 -78.695 3.852 1.00 2.85 C +ATOM 1051 OG1 THR A 66 43.274 -79.464 4.816 1.00 2.15 O +ATOM 1052 CG2 THR A 66 43.386 -78.949 2.464 1.00 3.40 C +ATOM 1053 H THR A 66 45.943 -77.980 5.589 1.00 0.00 H +ATOM 1054 HA THR A 66 45.537 -80.152 3.604 1.00 0.00 H +ATOM 1055 HB THR A 66 43.895 -77.646 4.089 1.00 0.00 H +ATOM 1056 HG1 THR A 66 42.504 -78.961 5.089 1.00 0.00 H +ATOM 1057 HG21 THR A 66 43.812 -78.252 1.758 1.00 0.00 H +ATOM 1058 HG22 THR A 66 42.314 -78.816 2.500 1.00 0.00 H +ATOM 1059 HG23 THR A 66 43.613 -79.959 2.155 1.00 0.00 H +ATOM 1060 N LEU A 67 46.718 -78.962 1.799 1.00 4.17 N +ATOM 1061 CA LEU A 67 47.418 -78.304 0.700 1.00 3.85 C +ATOM 1062 C LEU A 67 46.482 -78.284 -0.489 1.00 3.80 C +ATOM 1063 O LEU A 67 45.543 -79.078 -0.575 1.00 5.54 O +ATOM 1064 CB LEU A 67 48.682 -79.067 0.302 1.00 7.18 C +ATOM 1065 CG LEU A 67 49.594 -79.293 1.524 1.00 9.67 C +ATOM 1066 CD1 LEU A 67 49.219 -80.585 2.262 1.00 8.12 C +ATOM 1067 CD2 LEU A 67 51.055 -79.381 1.065 1.00 11.66 C +ATOM 1068 H LEU A 67 46.581 -79.929 1.759 1.00 0.00 H +ATOM 1069 HA LEU A 67 47.676 -77.291 0.975 1.00 0.00 H +ATOM 1070 HB2 LEU A 67 48.401 -80.016 -0.131 1.00 0.00 H +ATOM 1071 HB3 LEU A 67 49.212 -78.488 -0.441 1.00 0.00 H +ATOM 1072 HG LEU A 67 49.502 -78.480 2.223 1.00 0.00 H +ATOM 1073 HD11 LEU A 67 50.013 -80.852 2.944 1.00 0.00 H +ATOM 1074 HD12 LEU A 67 49.074 -81.384 1.552 1.00 0.00 H +ATOM 1075 HD13 LEU A 67 48.309 -80.429 2.819 1.00 0.00 H +ATOM 1076 HD21 LEU A 67 51.133 -80.073 0.240 1.00 0.00 H +ATOM 1077 HD22 LEU A 67 51.669 -79.723 1.884 1.00 0.00 H +ATOM 1078 HD23 LEU A 67 51.388 -78.402 0.748 1.00 0.00 H +ATOM 1079 N HIS A 68 46.756 -77.373 -1.420 1.00 2.94 N +ATOM 1080 CA HIS A 68 45.956 -77.242 -2.628 1.00 4.17 C +ATOM 1081 C HIS A 68 46.796 -77.630 -3.836 1.00 5.32 C +ATOM 1082 O HIS A 68 47.934 -77.181 -3.980 1.00 7.70 O +ATOM 1083 CB HIS A 68 45.496 -75.791 -2.785 1.00 5.57 C +ATOM 1084 CG HIS A 68 44.552 -75.428 -1.676 1.00 9.95 C +ATOM 1085 ND1 HIS A 68 44.997 -74.858 -0.495 1.00 13.74 N +ATOM 1086 CD2 HIS A 68 43.190 -75.539 -1.550 1.00 12.79 C +ATOM 1087 CE1 HIS A 68 43.924 -74.646 0.283 1.00 14.75 C +ATOM 1088 NE2 HIS A 68 42.794 -75.044 -0.311 1.00 16.30 N +ATOM 1089 H HIS A 68 47.520 -76.777 -1.299 1.00 0.00 H +ATOM 1090 HA HIS A 68 45.092 -77.890 -2.569 1.00 0.00 H +ATOM 1091 HB2 HIS A 68 46.359 -75.143 -2.739 1.00 0.00 H +ATOM 1092 HB3 HIS A 68 45.012 -75.661 -3.740 1.00 0.00 H +ATOM 1093 HD1 HIS A 68 45.927 -74.648 -0.269 1.00 0.00 H +ATOM 1094 HD2 HIS A 68 42.527 -75.949 -2.297 1.00 0.00 H +ATOM 1095 HE1 HIS A 68 43.969 -74.201 1.264 1.00 0.00 H +ATOM 1096 N LEU A 69 46.236 -78.465 -4.706 1.00 5.29 N +ATOM 1097 CA LEU A 69 46.939 -78.913 -5.907 1.00 3.97 C +ATOM 1098 C LEU A 69 46.346 -78.203 -7.112 1.00 5.07 C +ATOM 1099 O LEU A 69 45.128 -78.162 -7.283 1.00 4.34 O +ATOM 1100 CB LEU A 69 46.776 -80.436 -6.088 1.00 6.08 C +ATOM 1101 CG LEU A 69 47.467 -80.949 -7.364 1.00 7.37 C +ATOM 1102 CD1 LEU A 69 48.985 -80.961 -7.188 1.00 6.87 C +ATOM 1103 CD2 LEU A 69 46.992 -82.376 -7.648 1.00 9.96 C +ATOM 1104 H LEU A 69 45.329 -78.790 -4.539 1.00 0.00 H +ATOM 1105 HA LEU A 69 47.988 -78.664 -5.839 1.00 0.00 H +ATOM 1106 HB2 LEU A 69 47.200 -80.938 -5.231 1.00 0.00 H +ATOM 1107 HB3 LEU A 69 45.722 -80.670 -6.142 1.00 0.00 H +ATOM 1108 HG LEU A 69 47.211 -80.321 -8.195 1.00 0.00 H +ATOM 1109 HD11 LEU A 69 49.236 -81.462 -6.265 1.00 0.00 H +ATOM 1110 HD12 LEU A 69 49.361 -79.951 -7.169 1.00 0.00 H +ATOM 1111 HD13 LEU A 69 49.432 -81.492 -8.013 1.00 0.00 H +ATOM 1112 HD21 LEU A 69 45.943 -82.362 -7.903 1.00 0.00 H +ATOM 1113 HD22 LEU A 69 47.142 -82.987 -6.770 1.00 0.00 H +ATOM 1114 HD23 LEU A 69 47.557 -82.786 -8.472 1.00 0.00 H +ATOM 1115 N VAL A 70 47.220 -77.661 -7.968 1.00 4.29 N +ATOM 1116 CA VAL A 70 46.835 -76.968 -9.188 1.00 6.26 C +ATOM 1117 C VAL A 70 47.471 -77.720 -10.347 1.00 9.22 C +ATOM 1118 O VAL A 70 48.622 -78.145 -10.278 1.00 9.36 O +ATOM 1119 CB VAL A 70 47.340 -75.521 -9.115 1.00 8.69 C +ATOM 1120 CG1 VAL A 70 47.569 -74.925 -10.512 1.00 9.76 C +ATOM 1121 CG2 VAL A 70 46.338 -74.654 -8.368 1.00 8.54 C +ATOM 1122 H VAL A 70 48.171 -77.740 -7.785 1.00 0.00 H +ATOM 1123 HA VAL A 70 45.765 -76.993 -9.299 1.00 0.00 H +ATOM 1124 HB VAL A 70 48.248 -75.526 -8.557 1.00 0.00 H +ATOM 1125 HG11 VAL A 70 47.736 -73.861 -10.426 1.00 0.00 H +ATOM 1126 HG12 VAL A 70 46.699 -75.104 -11.126 1.00 0.00 H +ATOM 1127 HG13 VAL A 70 48.431 -75.388 -10.969 1.00 0.00 H +ATOM 1128 HG21 VAL A 70 46.787 -73.691 -8.175 1.00 0.00 H +ATOM 1129 HG22 VAL A 70 46.085 -75.128 -7.433 1.00 0.00 H +ATOM 1130 HG23 VAL A 70 45.451 -74.528 -8.967 1.00 0.00 H +ATOM 1131 N LEU A 71 46.698 -77.887 -11.400 1.00 12.71 N +ATOM 1132 CA LEU A 71 47.155 -78.601 -12.591 1.00 16.06 C +ATOM 1133 C LEU A 71 47.487 -77.611 -13.697 1.00 18.09 C +ATOM 1134 O LEU A 71 46.757 -76.644 -13.916 1.00 19.26 O +ATOM 1135 CB LEU A 71 46.059 -79.556 -13.074 1.00 17.10 C +ATOM 1136 CG LEU A 71 45.639 -80.491 -11.932 1.00 19.37 C +ATOM 1137 CD1 LEU A 71 44.541 -81.436 -12.431 1.00 17.51 C +ATOM 1138 CD2 LEU A 71 46.848 -81.314 -11.453 1.00 19.57 C +ATOM 1139 H LEU A 71 45.793 -77.522 -11.375 1.00 0.00 H +ATOM 1140 HA LEU A 71 48.042 -79.174 -12.360 1.00 0.00 H +ATOM 1141 HB2 LEU A 71 45.203 -78.982 -13.401 1.00 0.00 H +ATOM 1142 HB3 LEU A 71 46.432 -80.144 -13.898 1.00 0.00 H +ATOM 1143 HG LEU A 71 45.256 -79.902 -11.111 1.00 0.00 H +ATOM 1144 HD11 LEU A 71 44.151 -82.005 -11.600 1.00 0.00 H +ATOM 1145 HD12 LEU A 71 44.954 -82.111 -13.166 1.00 0.00 H +ATOM 1146 HD13 LEU A 71 43.745 -80.859 -12.878 1.00 0.00 H +ATOM 1147 HD21 LEU A 71 47.429 -80.727 -10.758 1.00 0.00 H +ATOM 1148 HD22 LEU A 71 47.464 -81.584 -12.299 1.00 0.00 H +ATOM 1149 HD23 LEU A 71 46.504 -82.213 -10.959 1.00 0.00 H +ATOM 1150 N ARG A 72 48.596 -77.856 -14.391 1.00 21.47 N +ATOM 1151 CA ARG A 72 49.031 -76.981 -15.479 1.00 25.83 C +ATOM 1152 C ARG A 72 49.097 -77.769 -16.781 1.00 27.74 C +ATOM 1153 O ARG A 72 49.516 -78.924 -16.793 1.00 30.65 O +ATOM 1154 CB ARG A 72 50.412 -76.405 -15.159 1.00 28.49 C +ATOM 1155 CG ARG A 72 50.860 -75.491 -16.300 1.00 31.79 C +ATOM 1156 CD ARG A 72 52.116 -74.729 -15.875 1.00 34.05 C +ATOM 1157 NE ARG A 72 52.656 -73.976 -17.001 1.00 35.08 N +ATOM 1158 CZ ARG A 72 53.722 -73.197 -16.856 1.00 34.67 C +ATOM 1159 NH1 ARG A 72 54.818 -73.681 -16.339 1.00 34.97 N +ATOM 1160 NH2 ARG A 72 53.672 -71.947 -17.229 1.00 35.02 N +ATOM 1161 H ARG A 72 49.136 -78.642 -14.166 1.00 0.00 H +ATOM 1162 HA ARG A 72 48.332 -76.163 -15.595 1.00 0.00 H +ATOM 1163 HB2 ARG A 72 50.361 -75.839 -14.240 1.00 0.00 H +ATOM 1164 HB3 ARG A 72 51.121 -77.212 -15.048 1.00 0.00 H +ATOM 1165 HG2 ARG A 72 51.075 -76.085 -17.176 1.00 0.00 H +ATOM 1166 HG3 ARG A 72 50.074 -74.786 -16.526 1.00 0.00 H +ATOM 1167 HD2 ARG A 72 51.867 -74.047 -15.077 1.00 0.00 H +ATOM 1168 HD3 ARG A 72 52.857 -75.433 -15.524 1.00 0.00 H +ATOM 1169 HE ARG A 72 52.225 -74.046 -17.878 1.00 0.00 H +ATOM 1170 HH11 ARG A 72 54.856 -74.638 -16.052 1.00 0.00 H +ATOM 1171 HH12 ARG A 72 55.620 -73.094 -16.228 1.00 0.00 H +ATOM 1172 HH21 ARG A 72 52.832 -71.576 -17.624 1.00 0.00 H +ATOM 1173 HH22 ARG A 72 54.475 -71.361 -17.120 1.00 0.00 H +ATOM 1174 N LEU A 73 48.666 -77.142 -17.876 0.45 28.93 N +ATOM 1175 CA LEU A 73 48.663 -77.791 -19.192 0.45 30.76 C +ATOM 1176 C LEU A 73 49.583 -77.059 -20.162 0.45 32.18 C +ATOM 1177 O LEU A 73 50.136 -76.010 -19.834 0.45 32.31 O +ATOM 1178 CB LEU A 73 47.238 -77.829 -19.748 0.45 30.53 C +ATOM 1179 CG LEU A 73 46.389 -78.822 -18.935 0.45 30.16 C +ATOM 1180 CD1 LEU A 73 44.907 -78.582 -19.238 0.45 29.57 C +ATOM 1181 CD2 LEU A 73 46.754 -80.277 -19.300 0.45 29.11 C +ATOM 1182 H LEU A 73 48.334 -76.223 -17.798 1.00 0.00 H +ATOM 1183 HA LEU A 73 49.021 -78.805 -19.092 1.00 0.00 H +ATOM 1184 HB2 LEU A 73 46.803 -76.842 -19.673 1.00 0.00 H +ATOM 1185 HB3 LEU A 73 47.261 -78.131 -20.783 1.00 0.00 H +ATOM 1186 HG LEU A 73 46.570 -78.663 -17.880 1.00 0.00 H +ATOM 1187 HD11 LEU A 73 44.640 -77.575 -18.952 1.00 0.00 H +ATOM 1188 HD12 LEU A 73 44.307 -79.286 -18.681 1.00 0.00 H +ATOM 1189 HD13 LEU A 73 44.730 -78.715 -20.295 1.00 0.00 H +ATOM 1190 HD21 LEU A 73 47.621 -80.585 -18.735 1.00 0.00 H +ATOM 1191 HD22 LEU A 73 46.968 -80.352 -20.355 1.00 0.00 H +ATOM 1192 HD23 LEU A 73 45.926 -80.930 -19.059 1.00 0.00 H +ATOM 1193 N ARG A 74 49.751 -77.638 -21.350 0.45 33.82 N +ATOM 1194 CA ARG A 74 50.615 -77.055 -22.374 0.45 35.33 C +ATOM 1195 C ARG A 74 52.047 -76.942 -21.856 0.45 36.22 C +ATOM 1196 O ARG A 74 52.468 -75.882 -21.394 0.45 36.70 O +ATOM 1197 CB ARG A 74 50.097 -75.665 -22.777 0.45 36.91 C +ATOM 1198 CG ARG A 74 50.997 -75.058 -23.861 0.45 38.62 C +ATOM 1199 CD ARG A 74 50.466 -73.677 -24.244 0.45 39.75 C +ATOM 1200 NE ARG A 74 50.669 -72.745 -23.140 0.45 41.13 N +ATOM 1201 CZ ARG A 74 50.673 -71.432 -23.337 0.45 41.91 C +ATOM 1202 NH1 ARG A 74 49.559 -70.809 -23.605 0.45 42.75 N +ATOM 1203 NH2 ARG A 74 51.792 -70.764 -23.260 0.45 41.93 N +ATOM 1204 H ARG A 74 49.289 -78.481 -21.539 1.00 0.00 H +ATOM 1205 HA ARG A 74 50.607 -77.695 -23.243 1.00 0.00 H +ATOM 1206 HB2 ARG A 74 49.090 -75.755 -23.158 1.00 0.00 H +ATOM 1207 HB3 ARG A 74 50.095 -75.016 -21.916 1.00 0.00 H +ATOM 1208 HG2 ARG A 74 52.006 -74.960 -23.491 1.00 0.00 H +ATOM 1209 HG3 ARG A 74 50.992 -75.696 -24.732 1.00 0.00 H +ATOM 1210 HD2 ARG A 74 50.992 -73.318 -25.116 1.00 0.00 H +ATOM 1211 HD3 ARG A 74 49.410 -73.747 -24.467 1.00 0.00 H +ATOM 1212 HE ARG A 74 50.808 -73.096 -22.235 1.00 0.00 H +ATOM 1213 HH11 ARG A 74 48.701 -71.320 -23.663 1.00 0.00 H +ATOM 1214 HH12 ARG A 74 49.562 -69.820 -23.753 1.00 0.00 H +ATOM 1215 HH21 ARG A 74 52.646 -71.242 -23.053 1.00 0.00 H +ATOM 1216 HH22 ARG A 74 51.795 -69.775 -23.405 1.00 0.00 H +ATOM 1217 N GLY A 75 52.791 -78.042 -21.934 0.25 36.31 N +ATOM 1218 CA GLY A 75 54.175 -78.053 -21.469 0.25 36.07 C +ATOM 1219 C GLY A 75 54.619 -79.465 -21.106 0.25 36.16 C +ATOM 1220 O GLY A 75 53.973 -80.445 -21.478 0.25 36.26 O +ATOM 1221 H GLY A 75 52.403 -78.860 -22.309 1.00 0.00 H +ATOM 1222 HA2 GLY A 75 54.814 -77.668 -22.252 1.00 0.00 H +ATOM 1223 HA3 GLY A 75 54.264 -77.422 -20.597 1.00 0.00 H +ATOM 1224 N GLY A 76 55.728 -79.562 -20.377 0.25 36.05 N +ATOM 1225 CA GLY A 76 56.252 -80.860 -19.968 0.25 36.19 C +ATOM 1226 C GLY A 76 55.187 -81.678 -19.248 0.25 36.20 C +ATOM 1227 O GLY A 76 54.134 -81.130 -18.970 1.00 0.00 O +ATOM 1228 OXT GLY A 76 55.440 -82.843 -18.985 1.00 0.00 O +ATOM 1229 H GLY A 76 56.200 -78.746 -20.110 1.00 0.00 H +ATOM 1230 HA2 GLY A 76 56.582 -81.399 -20.844 1.00 0.00 H +ATOM 1231 HA3 GLY A 76 57.091 -80.711 -19.305 1.00 0.00 H +TER 1232 GLY A 76 +ENDMDL +MODEL 8 +ATOM 1 N MET A 1 52.860 -87.633 9.893 1.00 9.67 N +ATOM 2 CA MET A 1 51.639 -86.791 10.042 1.00 10.38 C +ATOM 3 C MET A 1 50.836 -86.822 8.749 1.00 9.62 C +ATOM 4 O MET A 1 51.381 -87.059 7.671 1.00 9.62 O +ATOM 5 CB MET A 1 52.051 -85.353 10.371 1.00 13.77 C +ATOM 6 CG MET A 1 52.971 -84.809 9.279 1.00 16.29 C +ATOM 7 SD MET A 1 53.676 -83.234 9.829 1.00 17.17 S +ATOM 8 CE MET A 1 53.745 -82.427 8.211 1.00 16.11 C +ATOM 9 H1 MET A 1 53.262 -87.497 8.944 1.00 0.00 H +ATOM 10 H2 MET A 1 52.608 -88.634 10.023 1.00 0.00 H +ATOM 11 H3 MET A 1 53.563 -87.356 10.607 1.00 0.00 H +ATOM 12 HA MET A 1 51.032 -87.181 10.845 1.00 0.00 H +ATOM 13 HB2 MET A 1 51.168 -84.734 10.435 1.00 0.00 H +ATOM 14 HB3 MET A 1 52.569 -85.334 11.316 1.00 0.00 H +ATOM 15 HG2 MET A 1 53.768 -85.515 9.095 1.00 0.00 H +ATOM 16 HG3 MET A 1 52.408 -84.656 8.370 1.00 0.00 H +ATOM 17 HE1 MET A 1 52.755 -82.413 7.776 1.00 0.00 H +ATOM 18 HE2 MET A 1 54.413 -82.972 7.564 1.00 0.00 H +ATOM 19 HE3 MET A 1 54.107 -81.415 8.331 1.00 0.00 H +ATOM 20 N GLN A 2 49.530 -86.590 8.866 1.00 9.27 N +ATOM 21 CA GLN A 2 48.640 -86.598 7.704 1.00 9.07 C +ATOM 22 C GLN A 2 48.377 -85.177 7.228 1.00 8.72 C +ATOM 23 O GLN A 2 48.192 -84.258 8.029 1.00 8.22 O +ATOM 24 CB GLN A 2 47.311 -87.259 8.078 1.00 14.46 C +ATOM 25 CG GLN A 2 47.527 -88.758 8.292 1.00 17.01 C +ATOM 26 CD GLN A 2 46.274 -89.385 8.894 1.00 20.10 C +ATOM 27 OE1 GLN A 2 45.420 -88.678 9.428 1.00 21.89 O +ATOM 28 NE2 GLN A 2 46.110 -90.679 8.836 1.00 19.49 N +ATOM 29 H GLN A 2 49.161 -86.423 9.758 1.00 0.00 H +ATOM 30 HA GLN A 2 49.099 -87.174 6.913 1.00 0.00 H +ATOM 31 HB2 GLN A 2 46.933 -86.815 8.989 1.00 0.00 H +ATOM 32 HB3 GLN A 2 46.598 -87.109 7.282 1.00 0.00 H +ATOM 33 HG2 GLN A 2 47.742 -89.227 7.343 1.00 0.00 H +ATOM 34 HG3 GLN A 2 48.360 -88.909 8.963 1.00 0.00 H +ATOM 35 HE21 GLN A 2 46.789 -91.241 8.408 1.00 0.00 H +ATOM 36 HE22 GLN A 2 45.306 -91.088 9.220 1.00 0.00 H +ATOM 37 N ILE A 3 48.336 -85.020 5.901 1.00 5.87 N +ATOM 38 CA ILE A 3 48.064 -83.728 5.275 1.00 5.07 C +ATOM 39 C ILE A 3 46.965 -83.892 4.225 1.00 4.01 C +ATOM 40 O ILE A 3 46.614 -85.014 3.850 1.00 4.61 O +ATOM 41 CB ILE A 3 49.339 -83.136 4.659 1.00 6.55 C +ATOM 42 CG1 ILE A 3 49.868 -84.007 3.512 1.00 4.72 C +ATOM 43 CG2 ILE A 3 50.418 -83.031 5.742 1.00 5.58 C +ATOM 44 CD1 ILE A 3 50.904 -83.203 2.724 1.00 10.83 C +ATOM 45 H ILE A 3 48.467 -85.797 5.322 1.00 0.00 H +ATOM 46 HA ILE A 3 47.702 -83.033 6.022 1.00 0.00 H +ATOM 47 HB ILE A 3 49.117 -82.144 4.290 1.00 0.00 H +ATOM 48 HG12 ILE A 3 50.330 -84.896 3.916 1.00 0.00 H +ATOM 49 HG13 ILE A 3 49.062 -84.287 2.852 1.00 0.00 H +ATOM 50 HG21 ILE A 3 50.606 -84.010 6.160 1.00 0.00 H +ATOM 51 HG22 ILE A 3 50.080 -82.367 6.524 1.00 0.00 H +ATOM 52 HG23 ILE A 3 51.328 -82.644 5.309 1.00 0.00 H +ATOM 53 HD11 ILE A 3 51.656 -82.825 3.402 1.00 0.00 H +ATOM 54 HD12 ILE A 3 50.415 -82.374 2.234 1.00 0.00 H +ATOM 55 HD13 ILE A 3 51.369 -83.837 1.985 1.00 0.00 H +ATOM 56 N PHE A 4 46.433 -82.762 3.746 1.00 4.55 N +ATOM 57 CA PHE A 4 45.374 -82.787 2.725 1.00 4.68 C +ATOM 58 C PHE A 4 45.774 -81.976 1.497 1.00 5.30 C +ATOM 59 O PHE A 4 46.297 -80.880 1.624 1.00 5.58 O +ATOM 60 CB PHE A 4 44.090 -82.188 3.297 1.00 4.83 C +ATOM 61 CG PHE A 4 43.635 -82.985 4.495 1.00 7.97 C +ATOM 62 CD1 PHE A 4 42.940 -84.188 4.314 1.00 6.69 C +ATOM 63 CD2 PHE A 4 43.903 -82.519 5.787 1.00 8.34 C +ATOM 64 CE1 PHE A 4 42.514 -84.923 5.427 1.00 9.10 C +ATOM 65 CE2 PHE A 4 43.478 -83.253 6.898 1.00 10.61 C +ATOM 66 CZ PHE A 4 42.783 -84.455 6.719 1.00 8.90 C +ATOM 67 H PHE A 4 46.774 -81.901 4.047 1.00 0.00 H +ATOM 68 HA PHE A 4 45.182 -83.807 2.428 1.00 0.00 H +ATOM 69 HB2 PHE A 4 44.276 -81.168 3.596 1.00 0.00 H +ATOM 70 HB3 PHE A 4 43.324 -82.197 2.542 1.00 0.00 H +ATOM 71 HD1 PHE A 4 42.733 -84.548 3.317 1.00 0.00 H +ATOM 72 HD2 PHE A 4 44.439 -81.592 5.925 1.00 0.00 H +ATOM 73 HE1 PHE A 4 41.979 -85.850 5.288 1.00 0.00 H +ATOM 74 HE2 PHE A 4 43.685 -82.891 7.893 1.00 0.00 H +ATOM 75 HZ PHE A 4 42.454 -85.022 7.578 1.00 0.00 H +ATOM 76 N VAL A 5 45.470 -82.501 0.304 1.00 4.44 N +ATOM 77 CA VAL A 5 45.748 -81.781 -0.949 1.00 3.87 C +ATOM 78 C VAL A 5 44.432 -81.599 -1.700 1.00 4.93 C +ATOM 79 O VAL A 5 43.748 -82.575 -2.002 1.00 6.84 O +ATOM 80 CB VAL A 5 46.731 -82.555 -1.839 1.00 2.99 C +ATOM 81 CG1 VAL A 5 47.046 -81.716 -3.087 1.00 5.28 C +ATOM 82 CG2 VAL A 5 48.037 -82.807 -1.079 1.00 9.13 C +ATOM 83 H VAL A 5 45.015 -83.365 0.259 1.00 0.00 H +ATOM 84 HA VAL A 5 46.170 -80.809 -0.727 1.00 0.00 H +ATOM 85 HB VAL A 5 46.289 -83.495 -2.135 1.00 0.00 H +ATOM 86 HG11 VAL A 5 47.431 -80.753 -2.787 1.00 0.00 H +ATOM 87 HG12 VAL A 5 46.145 -81.577 -3.668 1.00 0.00 H +ATOM 88 HG13 VAL A 5 47.783 -82.227 -3.689 1.00 0.00 H +ATOM 89 HG21 VAL A 5 48.574 -81.874 -0.964 1.00 0.00 H +ATOM 90 HG22 VAL A 5 48.646 -83.506 -1.632 1.00 0.00 H +ATOM 91 HG23 VAL A 5 47.814 -83.215 -0.104 1.00 0.00 H +ATOM 92 N LYS A 6 44.086 -80.354 -2.025 1.00 6.04 N +ATOM 93 CA LYS A 6 42.850 -80.081 -2.772 1.00 6.12 C +ATOM 94 C LYS A 6 43.155 -79.860 -4.252 1.00 6.57 C +ATOM 95 O LYS A 6 44.169 -79.254 -4.605 1.00 5.76 O +ATOM 96 CB LYS A 6 42.118 -78.851 -2.199 1.00 7.45 C +ATOM 97 CG LYS A 6 41.147 -79.291 -1.094 1.00 11.12 C +ATOM 98 CD LYS A 6 40.427 -78.071 -0.534 1.00 14.54 C +ATOM 99 CE LYS A 6 39.447 -78.506 0.558 1.00 18.84 C +ATOM 100 NZ LYS A 6 38.884 -77.300 1.229 1.00 20.55 N +ATOM 101 H LYS A 6 44.676 -79.611 -1.782 1.00 0.00 H +ATOM 102 HA LYS A 6 42.198 -80.940 -2.693 1.00 0.00 H +ATOM 103 HB2 LYS A 6 42.845 -78.169 -1.782 1.00 0.00 H +ATOM 104 HB3 LYS A 6 41.570 -78.356 -2.990 1.00 0.00 H +ATOM 105 HG2 LYS A 6 40.422 -79.976 -1.508 1.00 0.00 H +ATOM 106 HG3 LYS A 6 41.693 -79.779 -0.300 1.00 0.00 H +ATOM 107 HD2 LYS A 6 41.152 -77.390 -0.118 1.00 0.00 H +ATOM 108 HD3 LYS A 6 39.886 -77.585 -1.329 1.00 0.00 H +ATOM 109 HE2 LYS A 6 38.645 -79.078 0.115 1.00 0.00 H +ATOM 110 HE3 LYS A 6 39.965 -79.114 1.285 1.00 0.00 H +ATOM 111 HZ1 LYS A 6 39.656 -76.744 1.649 1.00 0.00 H +ATOM 112 HZ2 LYS A 6 38.223 -77.596 1.976 1.00 0.00 H +ATOM 113 HZ3 LYS A 6 38.381 -76.717 0.531 1.00 0.00 H +ATOM 114 N THR A 7 42.256 -80.352 -5.119 1.00 7.41 N +ATOM 115 CA THR A 7 42.421 -80.202 -6.565 1.00 7.48 C +ATOM 116 C THR A 7 41.521 -79.092 -7.106 1.00 8.75 C +ATOM 117 O THR A 7 40.597 -78.620 -6.444 1.00 8.58 O +ATOM 118 CB THR A 7 42.084 -81.506 -7.288 1.00 9.61 C +ATOM 119 OG1 THR A 7 40.685 -81.740 -7.229 1.00 11.78 O +ATOM 120 CG2 THR A 7 42.832 -82.681 -6.656 1.00 9.17 C +ATOM 121 H THR A 7 41.468 -80.816 -4.777 1.00 0.00 H +ATOM 122 HA THR A 7 43.454 -79.949 -6.767 1.00 0.00 H +ATOM 123 HB THR A 7 42.397 -81.429 -8.319 1.00 0.00 H +ATOM 124 HG1 THR A 7 40.322 -81.593 -8.106 1.00 0.00 H +ATOM 125 HG21 THR A 7 43.890 -82.468 -6.642 1.00 0.00 H +ATOM 126 HG22 THR A 7 42.652 -83.575 -7.234 1.00 0.00 H +ATOM 127 HG23 THR A 7 42.481 -82.829 -5.645 1.00 0.00 H +ATOM 128 N LEU A 8 41.830 -78.710 -8.318 1.00 9.84 N +ATOM 129 CA LEU A 8 41.074 -77.659 -8.998 1.00 14.15 C +ATOM 130 C LEU A 8 39.627 -78.083 -9.232 1.00 17.37 C +ATOM 131 O LEU A 8 38.768 -77.239 -9.487 1.00 17.01 O +ATOM 132 CB LEU A 8 41.712 -77.335 -10.352 1.00 16.63 C +ATOM 133 CG LEU A 8 43.152 -76.863 -10.155 1.00 18.88 C +ATOM 134 CD1 LEU A 8 43.793 -76.621 -11.525 1.00 19.31 C +ATOM 135 CD2 LEU A 8 43.184 -75.562 -9.329 1.00 18.59 C +ATOM 136 H LEU A 8 42.604 -79.140 -8.782 1.00 0.00 H +ATOM 137 HA LEU A 8 41.079 -76.772 -8.388 1.00 0.00 H +ATOM 138 HB2 LEU A 8 41.706 -78.220 -10.971 1.00 0.00 H +ATOM 139 HB3 LEU A 8 41.144 -76.555 -10.837 1.00 0.00 H +ATOM 140 HG LEU A 8 43.699 -77.632 -9.636 1.00 0.00 H +ATOM 141 HD11 LEU A 8 43.137 -76.010 -12.127 1.00 0.00 H +ATOM 142 HD12 LEU A 8 43.956 -77.568 -12.019 1.00 0.00 H +ATOM 143 HD13 LEU A 8 44.739 -76.115 -11.397 1.00 0.00 H +ATOM 144 HD21 LEU A 8 42.322 -74.955 -9.569 1.00 0.00 H +ATOM 145 HD22 LEU A 8 44.085 -75.008 -9.554 1.00 0.00 H +ATOM 146 HD23 LEU A 8 43.172 -75.803 -8.277 1.00 0.00 H +ATOM 147 N THR A 9 39.352 -79.391 -9.170 1.00 18.33 N +ATOM 148 CA THR A 9 37.991 -79.884 -9.409 1.00 19.24 C +ATOM 149 C THR A 9 37.201 -80.050 -8.112 1.00 19.48 C +ATOM 150 O THR A 9 36.040 -80.458 -8.134 1.00 23.14 O +ATOM 151 CB THR A 9 38.007 -81.186 -10.215 1.00 18.97 C +ATOM 152 OG1 THR A 9 38.586 -82.216 -9.426 1.00 20.24 O +ATOM 153 CG2 THR A 9 38.832 -80.997 -11.489 1.00 19.70 C +ATOM 154 H THR A 9 40.069 -80.029 -8.973 1.00 0.00 H +ATOM 155 HA THR A 9 37.451 -79.133 -9.970 1.00 0.00 H +ATOM 156 HB THR A 9 36.997 -81.462 -10.476 1.00 0.00 H +ATOM 157 HG1 THR A 9 38.367 -83.058 -9.831 1.00 0.00 H +ATOM 158 HG21 THR A 9 38.552 -80.070 -11.966 1.00 0.00 H +ATOM 159 HG22 THR A 9 38.645 -81.820 -12.164 1.00 0.00 H +ATOM 160 HG23 THR A 9 39.882 -80.970 -11.238 1.00 0.00 H +ATOM 161 N GLY A 10 37.816 -79.685 -6.986 1.00 19.43 N +ATOM 162 CA GLY A 10 37.132 -79.750 -5.693 1.00 18.74 C +ATOM 163 C GLY A 10 37.345 -81.068 -4.954 1.00 17.62 C +ATOM 164 O GLY A 10 36.642 -81.370 -3.990 1.00 19.74 O +ATOM 165 H GLY A 10 38.729 -79.332 -7.029 1.00 0.00 H +ATOM 166 HA2 GLY A 10 37.498 -78.951 -5.066 1.00 0.00 H +ATOM 167 HA3 GLY A 10 36.071 -79.607 -5.851 1.00 0.00 H +ATOM 168 N LYS A 11 38.324 -81.844 -5.409 1.00 13.56 N +ATOM 169 CA LYS A 11 38.612 -83.126 -4.762 1.00 11.91 C +ATOM 170 C LYS A 11 39.645 -82.936 -3.655 1.00 10.18 C +ATOM 171 O LYS A 11 40.579 -82.160 -3.823 1.00 9.10 O +ATOM 172 CB LYS A 11 39.179 -84.128 -5.770 1.00 13.43 C +ATOM 173 CG LYS A 11 39.240 -85.520 -5.140 1.00 16.69 C +ATOM 174 CD LYS A 11 39.807 -86.513 -6.156 1.00 17.92 C +ATOM 175 CE LYS A 11 39.872 -87.906 -5.527 1.00 20.81 C +ATOM 176 NZ LYS A 11 40.844 -87.896 -4.398 1.00 21.93 N +ATOM 177 H LYS A 11 38.874 -81.552 -6.169 1.00 0.00 H +ATOM 178 HA LYS A 11 37.692 -83.526 -4.358 1.00 0.00 H +ATOM 179 HB2 LYS A 11 38.554 -84.148 -6.651 1.00 0.00 H +ATOM 180 HB3 LYS A 11 40.174 -83.822 -6.057 1.00 0.00 H +ATOM 181 HG2 LYS A 11 39.875 -85.493 -4.266 1.00 0.00 H +ATOM 182 HG3 LYS A 11 38.245 -85.830 -4.854 1.00 0.00 H +ATOM 183 HD2 LYS A 11 39.170 -86.538 -7.029 1.00 0.00 H +ATOM 184 HD3 LYS A 11 40.800 -86.203 -6.444 1.00 0.00 H +ATOM 185 HE2 LYS A 11 38.896 -88.181 -5.159 1.00 0.00 H +ATOM 186 HE3 LYS A 11 40.192 -88.621 -6.270 1.00 0.00 H +ATOM 187 HZ1 LYS A 11 40.444 -87.362 -3.600 1.00 0.00 H +ATOM 188 HZ2 LYS A 11 41.730 -87.447 -4.708 1.00 0.00 H +ATOM 189 HZ3 LYS A 11 41.036 -88.872 -4.096 1.00 0.00 H +ATOM 190 N THR A 12 39.506 -83.667 -2.542 1.00 9.63 N +ATOM 191 CA THR A 12 40.490 -83.565 -1.448 1.00 9.85 C +ATOM 192 C THR A 12 41.163 -84.925 -1.268 1.00 11.66 C +ATOM 193 O THR A 12 40.482 -85.936 -1.096 1.00 12.33 O +ATOM 194 CB THR A 12 39.813 -83.145 -0.138 1.00 10.85 C +ATOM 195 OG1 THR A 12 39.193 -81.878 -0.315 1.00 10.91 O +ATOM 196 CG2 THR A 12 40.880 -83.032 0.956 1.00 9.63 C +ATOM 197 H THR A 12 38.758 -84.294 -2.463 1.00 0.00 H +ATOM 198 HA THR A 12 41.242 -82.830 -1.711 1.00 0.00 H +ATOM 199 HB THR A 12 39.077 -83.879 0.149 1.00 0.00 H +ATOM 200 HG1 THR A 12 39.856 -81.199 -0.166 1.00 0.00 H +ATOM 201 HG21 THR A 12 40.439 -82.613 1.849 1.00 0.00 H +ATOM 202 HG22 THR A 12 41.680 -82.389 0.616 1.00 0.00 H +ATOM 203 HG23 THR A 12 41.276 -84.012 1.176 1.00 0.00 H +ATOM 204 N ILE A 13 42.500 -84.949 -1.279 1.00 10.42 N +ATOM 205 CA ILE A 13 43.242 -86.203 -1.083 1.00 11.84 C +ATOM 206 C ILE A 13 43.978 -86.165 0.251 1.00 10.55 C +ATOM 207 O ILE A 13 44.552 -85.144 0.623 1.00 11.92 O +ATOM 208 CB ILE A 13 44.279 -86.439 -2.198 1.00 14.86 C +ATOM 209 CG1 ILE A 13 43.694 -85.962 -3.529 1.00 14.87 C +ATOM 210 CG2 ILE A 13 44.615 -87.934 -2.284 1.00 17.08 C +ATOM 211 CD1 ILE A 13 44.561 -86.436 -4.699 1.00 16.46 C +ATOM 212 H ILE A 13 42.995 -84.113 -1.409 1.00 0.00 H +ATOM 213 HA ILE A 13 42.547 -87.033 -1.061 1.00 0.00 H +ATOM 214 HB ILE A 13 45.182 -85.881 -1.985 1.00 0.00 H +ATOM 215 HG12 ILE A 13 42.694 -86.351 -3.642 1.00 0.00 H +ATOM 216 HG13 ILE A 13 43.661 -84.882 -3.532 1.00 0.00 H +ATOM 217 HG21 ILE A 13 45.507 -88.070 -2.878 1.00 0.00 H +ATOM 218 HG22 ILE A 13 43.792 -88.461 -2.745 1.00 0.00 H +ATOM 219 HG23 ILE A 13 44.781 -88.324 -1.290 1.00 0.00 H +ATOM 220 HD11 ILE A 13 44.425 -87.500 -4.843 1.00 0.00 H +ATOM 221 HD12 ILE A 13 45.599 -86.233 -4.481 1.00 0.00 H +ATOM 222 HD13 ILE A 13 44.270 -85.910 -5.595 1.00 0.00 H +ATOM 223 N THR A 14 43.978 -87.297 0.955 1.00 9.39 N +ATOM 224 CA THR A 14 44.674 -87.393 2.237 1.00 9.63 C +ATOM 225 C THR A 14 45.971 -88.161 2.028 1.00 11.20 C +ATOM 226 O THR A 14 45.975 -89.215 1.393 1.00 11.63 O +ATOM 227 CB THR A 14 43.798 -88.118 3.261 1.00 10.38 C +ATOM 228 OG1 THR A 14 42.586 -87.397 3.440 1.00 16.30 O +ATOM 229 CG2 THR A 14 44.540 -88.206 4.595 1.00 11.66 C +ATOM 230 H THR A 14 43.520 -88.085 0.614 1.00 0.00 H +ATOM 231 HA THR A 14 44.904 -86.401 2.606 1.00 0.00 H +ATOM 232 HB THR A 14 43.578 -89.114 2.909 1.00 0.00 H +ATOM 233 HG1 THR A 14 42.439 -86.864 2.655 1.00 0.00 H +ATOM 234 HG21 THR A 14 43.876 -88.600 5.350 1.00 0.00 H +ATOM 235 HG22 THR A 14 44.873 -87.221 4.887 1.00 0.00 H +ATOM 236 HG23 THR A 14 45.393 -88.859 4.490 1.00 0.00 H +ATOM 237 N LEU A 15 47.077 -87.624 2.543 1.00 8.29 N +ATOM 238 CA LEU A 15 48.384 -88.270 2.381 1.00 9.03 C +ATOM 239 C LEU A 15 49.066 -88.440 3.730 1.00 8.59 C +ATOM 240 O LEU A 15 48.907 -87.608 4.620 1.00 7.79 O +ATOM 241 CB LEU A 15 49.269 -87.405 1.479 1.00 11.08 C +ATOM 242 CG LEU A 15 48.612 -87.238 0.100 1.00 15.79 C +ATOM 243 CD1 LEU A 15 49.437 -86.251 -0.733 1.00 15.88 C +ATOM 244 CD2 LEU A 15 48.541 -88.594 -0.627 1.00 15.27 C +ATOM 245 H LEU A 15 47.019 -86.778 3.033 1.00 0.00 H +ATOM 246 HA LEU A 15 48.258 -89.237 1.917 1.00 0.00 H +ATOM 247 HB2 LEU A 15 49.399 -86.433 1.934 1.00 0.00 H +ATOM 248 HB3 LEU A 15 50.233 -87.876 1.362 1.00 0.00 H +ATOM 249 HG LEU A 15 47.613 -86.844 0.228 1.00 0.00 H +ATOM 250 HD11 LEU A 15 48.982 -86.133 -1.705 1.00 0.00 H +ATOM 251 HD12 LEU A 15 50.442 -86.630 -0.849 1.00 0.00 H +ATOM 252 HD13 LEU A 15 49.468 -85.295 -0.231 1.00 0.00 H +ATOM 253 HD21 LEU A 15 47.660 -89.130 -0.305 1.00 0.00 H +ATOM 254 HD22 LEU A 15 49.420 -89.179 -0.399 1.00 0.00 H +ATOM 255 HD23 LEU A 15 48.486 -88.433 -1.695 1.00 0.00 H +ATOM 256 N GLU A 16 49.885 -89.485 3.853 1.00 11.04 N +ATOM 257 CA GLU A 16 50.656 -89.706 5.077 1.00 11.50 C +ATOM 258 C GLU A 16 52.076 -89.247 4.777 1.00 10.13 C +ATOM 259 O GLU A 16 52.700 -89.727 3.831 1.00 9.83 O +ATOM 260 CB GLU A 16 50.635 -91.184 5.483 1.00 17.22 C +ATOM 261 CG GLU A 16 51.235 -91.346 6.883 1.00 23.33 C +ATOM 262 CD GLU A 16 52.743 -91.124 6.836 1.00 26.99 C +ATOM 263 OE1 GLU A 16 53.411 -91.874 6.143 1.00 28.86 O +ATOM 264 OE2 GLU A 16 53.208 -90.206 7.492 1.00 28.90 O +ATOM 265 H GLU A 16 50.011 -90.085 3.087 1.00 0.00 H +ATOM 266 HA GLU A 16 50.245 -89.092 5.869 1.00 0.00 H +ATOM 267 HB2 GLU A 16 49.615 -91.541 5.486 1.00 0.00 H +ATOM 268 HB3 GLU A 16 51.215 -91.759 4.777 1.00 0.00 H +ATOM 269 HG2 GLU A 16 50.787 -90.625 7.551 1.00 0.00 H +ATOM 270 HG3 GLU A 16 51.033 -92.343 7.245 1.00 0.00 H +ATOM 271 N VAL A 17 52.577 -88.295 5.562 1.00 8.99 N +ATOM 272 CA VAL A 17 53.920 -87.758 5.339 1.00 8.85 C +ATOM 273 C VAL A 17 54.657 -87.522 6.649 1.00 8.04 C +ATOM 274 O VAL A 17 54.066 -87.506 7.728 1.00 8.99 O +ATOM 275 CB VAL A 17 53.824 -86.424 4.598 1.00 9.78 C +ATOM 276 CG1 VAL A 17 53.178 -86.624 3.226 1.00 12.05 C +ATOM 277 CG2 VAL A 17 52.979 -85.457 5.428 1.00 10.54 C +ATOM 278 H VAL A 17 52.038 -87.945 6.302 1.00 0.00 H +ATOM 279 HA VAL A 17 54.491 -88.448 4.734 1.00 0.00 H +ATOM 280 HB VAL A 17 54.816 -86.015 4.470 1.00 0.00 H +ATOM 281 HG11 VAL A 17 52.199 -87.062 3.349 1.00 0.00 H +ATOM 282 HG12 VAL A 17 53.794 -87.282 2.630 1.00 0.00 H +ATOM 283 HG13 VAL A 17 53.085 -85.670 2.729 1.00 0.00 H +ATOM 284 HG21 VAL A 17 52.047 -85.933 5.697 1.00 0.00 H +ATOM 285 HG22 VAL A 17 52.775 -84.569 4.849 1.00 0.00 H +ATOM 286 HG23 VAL A 17 53.517 -85.187 6.324 1.00 0.00 H +ATOM 287 N GLU A 18 55.959 -87.282 6.516 1.00 7.29 N +ATOM 288 CA GLU A 18 56.818 -86.973 7.658 1.00 7.08 C +ATOM 289 C GLU A 18 57.376 -85.562 7.442 1.00 6.45 C +ATOM 290 O GLU A 18 57.505 -85.142 6.292 1.00 5.28 O +ATOM 291 CB GLU A 18 57.964 -87.987 7.753 1.00 10.28 C +ATOM 292 CG GLU A 18 57.405 -89.373 8.084 1.00 12.65 C +ATOM 293 CD GLU A 18 56.784 -89.370 9.477 1.00 14.15 C +ATOM 294 OE1 GLU A 18 57.454 -88.943 10.403 1.00 14.33 O +ATOM 295 OE2 GLU A 18 55.645 -89.793 9.597 1.00 18.17 O +ATOM 296 H GLU A 18 56.349 -87.275 5.612 1.00 0.00 H +ATOM 297 HA GLU A 18 56.226 -87.003 8.556 1.00 0.00 H +ATOM 298 HB2 GLU A 18 58.492 -88.030 6.811 1.00 0.00 H +ATOM 299 HB3 GLU A 18 58.649 -87.677 8.527 1.00 0.00 H +ATOM 300 HG2 GLU A 18 56.652 -89.639 7.356 1.00 0.00 H +ATOM 301 HG3 GLU A 18 58.205 -90.098 8.052 1.00 0.00 H +ATOM 302 N PRO A 19 57.698 -84.798 8.465 1.00 7.24 N +ATOM 303 CA PRO A 19 58.218 -83.425 8.243 1.00 7.07 C +ATOM 304 C PRO A 19 59.501 -83.400 7.413 1.00 6.65 C +ATOM 305 O PRO A 19 59.824 -82.388 6.789 1.00 6.37 O +ATOM 306 CB PRO A 19 58.452 -82.838 9.652 1.00 7.61 C +ATOM 307 CG PRO A 19 57.653 -83.725 10.563 1.00 8.16 C +ATOM 308 CD PRO A 19 57.617 -85.112 9.902 1.00 7.49 C +ATOM 309 HA PRO A 19 57.458 -82.833 7.749 1.00 0.00 H +ATOM 310 HB2 PRO A 19 59.504 -82.879 9.913 1.00 0.00 H +ATOM 311 HB3 PRO A 19 58.090 -81.821 9.711 1.00 0.00 H +ATOM 312 HG2 PRO A 19 58.105 -83.790 11.544 1.00 0.00 H +ATOM 313 HG3 PRO A 19 56.643 -83.351 10.648 1.00 0.00 H +ATOM 314 HD2 PRO A 19 58.469 -85.713 10.192 1.00 0.00 H +ATOM 315 HD3 PRO A 19 56.690 -85.607 10.125 1.00 0.00 H +ATOM 316 N SER A 20 60.242 -84.509 7.430 1.00 6.80 N +ATOM 317 CA SER A 20 61.502 -84.593 6.694 1.00 6.28 C +ATOM 318 C SER A 20 61.290 -85.013 5.243 1.00 8.45 C +ATOM 319 O SER A 20 62.248 -85.073 4.472 1.00 7.26 O +ATOM 320 CB SER A 20 62.453 -85.568 7.388 1.00 8.57 C +ATOM 321 OG SER A 20 63.794 -85.207 7.086 1.00 11.13 O +ATOM 322 H SER A 20 59.944 -85.277 7.961 1.00 0.00 H +ATOM 323 HA SER A 20 61.967 -83.616 6.697 1.00 0.00 H +ATOM 324 HB2 SER A 20 62.305 -85.512 8.450 1.00 0.00 H +ATOM 325 HB3 SER A 20 62.257 -86.577 7.049 1.00 0.00 H +ATOM 326 HG SER A 20 64.084 -85.737 6.341 1.00 0.00 H +ATOM 327 N ASP A 21 60.044 -85.279 4.851 1.00 7.50 N +ATOM 328 CA ASP A 21 59.774 -85.656 3.471 1.00 7.70 C +ATOM 329 C ASP A 21 59.972 -84.427 2.607 1.00 7.08 C +ATOM 330 O ASP A 21 59.631 -83.299 2.987 1.00 8.11 O +ATOM 331 CB ASP A 21 58.334 -86.168 3.331 1.00 11.00 C +ATOM 332 CG ASP A 21 58.226 -87.604 3.842 1.00 15.32 C +ATOM 333 OD1 ASP A 21 59.245 -88.272 3.905 1.00 18.03 O +ATOM 334 OD2 ASP A 21 57.123 -88.013 4.164 1.00 14.36 O +ATOM 335 H ASP A 21 59.292 -85.180 5.472 1.00 0.00 H +ATOM 336 HA ASP A 21 60.462 -86.431 3.169 1.00 0.00 H +ATOM 337 HB2 ASP A 21 57.676 -85.537 3.910 1.00 0.00 H +ATOM 338 HB3 ASP A 21 58.040 -86.133 2.292 1.00 0.00 H +ATOM 339 N THR A 22 60.501 -84.683 1.409 1.00 5.37 N +ATOM 340 CA THR A 22 60.722 -83.631 0.438 1.00 6.01 C +ATOM 341 C THR A 22 59.466 -83.425 -0.390 1.00 8.01 C +ATOM 342 O THR A 22 58.644 -84.327 -0.531 1.00 8.11 O +ATOM 343 CB THR A 22 61.865 -83.981 -0.510 1.00 8.92 C +ATOM 344 OG1 THR A 22 61.515 -85.126 -1.269 1.00 10.22 O +ATOM 345 CG2 THR A 22 63.163 -84.246 0.256 1.00 9.65 C +ATOM 346 H THR A 22 60.724 -85.606 1.170 1.00 0.00 H +ATOM 347 HA THR A 22 60.970 -82.727 0.951 1.00 0.00 H +ATOM 348 HB THR A 22 62.020 -83.150 -1.181 1.00 0.00 H +ATOM 349 HG1 THR A 22 61.336 -85.844 -0.657 1.00 0.00 H +ATOM 350 HG21 THR A 22 62.991 -85.010 1.000 1.00 0.00 H +ATOM 351 HG22 THR A 22 63.487 -83.338 0.741 1.00 0.00 H +ATOM 352 HG23 THR A 22 63.925 -84.579 -0.433 1.00 0.00 H +ATOM 353 N ILE A 23 59.351 -82.243 -0.956 1.00 8.32 N +ATOM 354 CA ILE A 23 58.220 -81.913 -1.810 1.00 9.92 C +ATOM 355 C ILE A 23 58.193 -82.862 -3.012 1.00 10.01 C +ATOM 356 O ILE A 23 57.126 -83.308 -3.425 1.00 8.71 O +ATOM 357 CB ILE A 23 58.332 -80.446 -2.229 1.00 10.78 C +ATOM 358 CG1 ILE A 23 58.167 -79.537 -0.997 1.00 11.38 C +ATOM 359 CG2 ILE A 23 57.283 -80.108 -3.290 1.00 10.90 C +ATOM 360 CD1 ILE A 23 56.812 -79.753 -0.311 1.00 12.30 C +ATOM 361 H ILE A 23 60.057 -81.573 -0.806 1.00 0.00 H +ATOM 362 HA ILE A 23 57.300 -82.058 -1.271 1.00 0.00 H +ATOM 363 HB ILE A 23 59.308 -80.284 -2.639 1.00 0.00 H +ATOM 364 HG12 ILE A 23 58.959 -79.761 -0.304 1.00 0.00 H +ATOM 365 HG13 ILE A 23 58.249 -78.504 -1.294 1.00 0.00 H +ATOM 366 HG21 ILE A 23 57.507 -80.641 -4.202 1.00 0.00 H +ATOM 367 HG22 ILE A 23 57.294 -79.045 -3.482 1.00 0.00 H +ATOM 368 HG23 ILE A 23 56.307 -80.398 -2.932 1.00 0.00 H +ATOM 369 HD11 ILE A 23 56.523 -78.848 0.202 1.00 0.00 H +ATOM 370 HD12 ILE A 23 56.903 -80.553 0.404 1.00 0.00 H +ATOM 371 HD13 ILE A 23 56.060 -80.008 -1.041 1.00 0.00 H +ATOM 372 N GLU A 24 59.368 -83.196 -3.552 1.00 9.54 N +ATOM 373 CA GLU A 24 59.439 -84.132 -4.679 1.00 11.81 C +ATOM 374 C GLU A 24 58.842 -85.475 -4.256 1.00 11.14 C +ATOM 375 O GLU A 24 58.135 -86.115 -5.031 1.00 10.62 O +ATOM 376 CB GLU A 24 60.890 -84.313 -5.131 1.00 19.24 C +ATOM 377 CG GLU A 24 60.956 -85.286 -6.319 1.00 27.76 C +ATOM 378 CD GLU A 24 60.909 -86.735 -5.836 1.00 32.92 C +ATOM 379 OE1 GLU A 24 60.978 -86.947 -4.637 1.00 34.80 O +ATOM 380 OE2 GLU A 24 60.807 -87.612 -6.677 1.00 36.51 O +ATOM 381 H GLU A 24 60.195 -82.833 -3.171 1.00 0.00 H +ATOM 382 HA GLU A 24 58.847 -83.731 -5.488 1.00 0.00 H +ATOM 383 HB2 GLU A 24 61.291 -83.356 -5.430 1.00 0.00 H +ATOM 384 HB3 GLU A 24 61.476 -84.702 -4.313 1.00 0.00 H +ATOM 385 HG2 GLU A 24 60.123 -85.104 -6.983 1.00 0.00 H +ATOM 386 HG3 GLU A 24 61.875 -85.121 -6.861 1.00 0.00 H +ATOM 387 N ASN A 25 59.119 -85.888 -3.023 1.00 9.43 N +ATOM 388 CA ASN A 25 58.567 -87.155 -2.540 1.00 10.96 C +ATOM 389 C ASN A 25 57.047 -87.040 -2.473 1.00 9.68 C +ATOM 390 O ASN A 25 56.331 -87.972 -2.831 1.00 9.33 O +ATOM 391 CB ASN A 25 59.119 -87.518 -1.153 1.00 16.78 C +ATOM 392 CG ASN A 25 60.567 -88.002 -1.252 1.00 22.31 C +ATOM 393 OD1 ASN A 25 61.470 -87.376 -0.700 1.00 25.66 O +ATOM 394 ND2 ASN A 25 60.842 -89.102 -1.901 1.00 24.70 N +ATOM 395 H ASN A 25 59.686 -85.333 -2.438 1.00 0.00 H +ATOM 396 HA ASN A 25 58.819 -87.933 -3.243 1.00 0.00 H +ATOM 397 HB2 ASN A 25 59.071 -86.645 -0.519 1.00 0.00 H +ATOM 398 HB3 ASN A 25 58.509 -88.304 -0.731 1.00 0.00 H +ATOM 399 HD21 ASN A 25 60.124 -89.619 -2.321 1.00 0.00 H +ATOM 400 HD22 ASN A 25 61.770 -89.410 -1.970 1.00 0.00 H +ATOM 401 N VAL A 26 56.563 -85.883 -2.025 1.00 6.52 N +ATOM 402 CA VAL A 26 55.123 -85.661 -1.933 1.00 5.53 C +ATOM 403 C VAL A 26 54.493 -85.740 -3.325 1.00 4.42 C +ATOM 404 O VAL A 26 53.446 -86.369 -3.495 1.00 3.40 O +ATOM 405 CB VAL A 26 54.813 -84.314 -1.278 1.00 3.86 C +ATOM 406 CG1 VAL A 26 53.310 -84.034 -1.355 1.00 7.25 C +ATOM 407 CG2 VAL A 26 55.262 -84.335 0.185 1.00 8.12 C +ATOM 408 H VAL A 26 57.183 -85.170 -1.760 1.00 0.00 H +ATOM 409 HA VAL A 26 54.673 -86.460 -1.365 1.00 0.00 H +ATOM 410 HB VAL A 26 55.345 -83.534 -1.803 1.00 0.00 H +ATOM 411 HG11 VAL A 26 53.043 -83.777 -2.369 1.00 0.00 H +ATOM 412 HG12 VAL A 26 53.063 -83.213 -0.698 1.00 0.00 H +ATOM 413 HG13 VAL A 26 52.764 -84.915 -1.051 1.00 0.00 H +ATOM 414 HG21 VAL A 26 55.027 -83.389 0.647 1.00 0.00 H +ATOM 415 HG22 VAL A 26 56.328 -84.505 0.232 1.00 0.00 H +ATOM 416 HG23 VAL A 26 54.748 -85.129 0.708 1.00 0.00 H +ATOM 417 N LYS A 27 55.127 -85.118 -4.333 1.00 2.64 N +ATOM 418 CA LYS A 27 54.601 -85.157 -5.694 1.00 4.14 C +ATOM 419 C LYS A 27 54.521 -86.604 -6.168 1.00 5.58 C +ATOM 420 O LYS A 27 53.576 -86.995 -6.846 1.00 4.11 O +ATOM 421 CB LYS A 27 55.527 -84.436 -6.675 1.00 3.97 C +ATOM 422 CG LYS A 27 55.645 -82.923 -6.394 1.00 7.45 C +ATOM 423 CD LYS A 27 55.841 -82.193 -7.743 1.00 9.02 C +ATOM 424 CE LYS A 27 56.330 -80.742 -7.530 1.00 12.90 C +ATOM 425 NZ LYS A 27 57.310 -80.397 -8.597 1.00 15.47 N +ATOM 426 H LYS A 27 55.958 -84.634 -4.162 1.00 0.00 H +ATOM 427 HA LYS A 27 53.620 -84.709 -5.722 1.00 0.00 H +ATOM 428 HB2 LYS A 27 56.510 -84.882 -6.619 1.00 0.00 H +ATOM 429 HB3 LYS A 27 55.134 -84.588 -7.671 1.00 0.00 H +ATOM 430 HG2 LYS A 27 54.758 -82.524 -5.930 1.00 0.00 H +ATOM 431 HG3 LYS A 27 56.532 -82.705 -5.814 1.00 0.00 H +ATOM 432 HD2 LYS A 27 56.575 -82.725 -8.329 1.00 0.00 H +ATOM 433 HD3 LYS A 27 54.905 -82.182 -8.277 1.00 0.00 H +ATOM 434 HE2 LYS A 27 55.491 -80.063 -7.589 1.00 0.00 H +ATOM 435 HE3 LYS A 27 56.805 -80.640 -6.564 1.00 0.00 H +ATOM 436 HZ1 LYS A 27 58.179 -80.950 -8.462 1.00 0.00 H +ATOM 437 HZ2 LYS A 27 57.532 -79.381 -8.549 1.00 0.00 H +ATOM 438 HZ3 LYS A 27 56.902 -80.619 -9.527 1.00 0.00 H +ATOM 439 N ALA A 28 55.542 -87.385 -5.822 1.00 6.61 N +ATOM 440 CA ALA A 28 55.592 -88.780 -6.239 1.00 7.74 C +ATOM 441 C ALA A 28 54.421 -89.554 -5.648 1.00 9.17 C +ATOM 442 O ALA A 28 53.836 -90.408 -6.313 1.00 11.45 O +ATOM 443 CB ALA A 28 56.921 -89.421 -5.831 1.00 7.68 C +ATOM 444 H ALA A 28 56.280 -87.013 -5.296 1.00 0.00 H +ATOM 445 HA ALA A 28 55.512 -88.815 -7.316 1.00 0.00 H +ATOM 446 HB1 ALA A 28 56.883 -90.482 -6.026 1.00 0.00 H +ATOM 447 HB2 ALA A 28 57.093 -89.253 -4.778 1.00 0.00 H +ATOM 448 HB3 ALA A 28 57.724 -88.978 -6.402 1.00 0.00 H +ATOM 449 N LYS A 29 54.065 -89.239 -4.413 1.00 8.96 N +ATOM 450 CA LYS A 29 52.939 -89.905 -3.776 1.00 7.90 C +ATOM 451 C LYS A 29 51.645 -89.545 -4.510 1.00 6.92 C +ATOM 452 O LYS A 29 50.777 -90.395 -4.708 1.00 6.87 O +ATOM 453 CB LYS A 29 52.814 -89.475 -2.313 1.00 10.28 C +ATOM 454 CG LYS A 29 53.966 -90.042 -1.482 1.00 14.94 C +ATOM 455 CD LYS A 29 53.785 -89.579 -0.035 1.00 19.69 C +ATOM 456 CE LYS A 29 54.938 -90.070 0.845 1.00 22.63 C +ATOM 457 NZ LYS A 29 56.231 -89.842 0.138 1.00 24.98 N +ATOM 458 H LYS A 29 54.550 -88.532 -3.935 1.00 0.00 H +ATOM 459 HA LYS A 29 53.086 -90.973 -3.826 1.00 0.00 H +ATOM 460 HB2 LYS A 29 52.831 -88.396 -2.257 1.00 0.00 H +ATOM 461 HB3 LYS A 29 51.876 -89.835 -1.916 1.00 0.00 H +ATOM 462 HG2 LYS A 29 53.952 -91.122 -1.527 1.00 0.00 H +ATOM 463 HG3 LYS A 29 54.905 -89.673 -1.864 1.00 0.00 H +ATOM 464 HD2 LYS A 29 53.753 -88.499 -0.011 1.00 0.00 H +ATOM 465 HD3 LYS A 29 52.855 -89.971 0.348 1.00 0.00 H +ATOM 466 HE2 LYS A 29 54.927 -89.488 1.754 1.00 0.00 H +ATOM 467 HE3 LYS A 29 54.813 -91.127 1.035 1.00 0.00 H +ATOM 468 HZ1 LYS A 29 56.335 -88.831 -0.078 1.00 0.00 H +ATOM 469 HZ2 LYS A 29 56.242 -90.391 -0.747 1.00 0.00 H +ATOM 470 HZ3 LYS A 29 57.017 -90.147 0.746 1.00 0.00 H +ATOM 471 N ILE A 30 51.543 -88.278 -4.949 1.00 4.57 N +ATOM 472 CA ILE A 30 50.374 -87.819 -5.704 1.00 5.58 C +ATOM 473 C ILE A 30 50.318 -88.544 -7.056 1.00 7.26 C +ATOM 474 O ILE A 30 49.244 -88.931 -7.504 1.00 9.46 O +ATOM 475 CB ILE A 30 50.406 -86.296 -5.887 1.00 5.36 C +ATOM 476 CG1 ILE A 30 50.152 -85.652 -4.510 1.00 2.94 C +ATOM 477 CG2 ILE A 30 49.311 -85.876 -6.885 1.00 2.78 C +ATOM 478 CD1 ILE A 30 50.102 -84.126 -4.618 1.00 2.00 C +ATOM 479 H ILE A 30 52.276 -87.650 -4.775 1.00 0.00 H +ATOM 480 HA ILE A 30 49.472 -88.078 -5.166 1.00 0.00 H +ATOM 481 HB ILE A 30 51.377 -85.995 -6.255 1.00 0.00 H +ATOM 482 HG12 ILE A 30 49.209 -86.007 -4.121 1.00 0.00 H +ATOM 483 HG13 ILE A 30 50.950 -85.937 -3.841 1.00 0.00 H +ATOM 484 HG21 ILE A 30 49.199 -84.804 -6.884 1.00 0.00 H +ATOM 485 HG22 ILE A 30 48.375 -86.333 -6.603 1.00 0.00 H +ATOM 486 HG23 ILE A 30 49.584 -86.204 -7.878 1.00 0.00 H +ATOM 487 HD11 ILE A 30 50.369 -83.692 -3.666 1.00 0.00 H +ATOM 488 HD12 ILE A 30 49.099 -83.820 -4.883 1.00 0.00 H +ATOM 489 HD13 ILE A 30 50.795 -83.789 -5.375 1.00 0.00 H +ATOM 490 N GLN A 31 51.470 -88.730 -7.704 1.00 7.06 N +ATOM 491 CA GLN A 31 51.514 -89.416 -9.003 1.00 8.67 C +ATOM 492 C GLN A 31 50.967 -90.828 -8.846 1.00 10.90 C +ATOM 493 O GLN A 31 50.187 -91.308 -9.668 1.00 9.63 O +ATOM 494 CB GLN A 31 52.972 -89.494 -9.479 1.00 9.12 C +ATOM 495 CG GLN A 31 53.060 -90.238 -10.818 1.00 10.76 C +ATOM 496 CD GLN A 31 54.511 -90.288 -11.289 1.00 13.78 C +ATOM 497 OE1 GLN A 31 55.393 -89.718 -10.648 1.00 14.48 O +ATOM 498 NE2 GLN A 31 54.811 -90.940 -12.380 1.00 14.76 N +ATOM 499 H GLN A 31 52.307 -88.401 -7.315 1.00 0.00 H +ATOM 500 HA GLN A 31 50.919 -88.869 -9.716 1.00 0.00 H +ATOM 501 HB2 GLN A 31 53.358 -88.493 -9.610 1.00 0.00 H +ATOM 502 HB3 GLN A 31 53.558 -90.012 -8.736 1.00 0.00 H +ATOM 503 HG2 GLN A 31 52.694 -91.246 -10.698 1.00 0.00 H +ATOM 504 HG3 GLN A 31 52.463 -89.724 -11.557 1.00 0.00 H +ATOM 505 HE21 GLN A 31 54.108 -91.393 -12.890 1.00 0.00 H +ATOM 506 HE22 GLN A 31 55.741 -90.975 -12.689 1.00 0.00 H +ATOM 507 N ASP A 32 51.405 -91.479 -7.794 1.00 10.93 N +ATOM 508 CA ASP A 32 50.975 -92.843 -7.542 1.00 14.01 C +ATOM 509 C ASP A 32 49.458 -92.906 -7.373 1.00 14.04 C +ATOM 510 O ASP A 32 48.812 -93.854 -7.818 1.00 13.39 O +ATOM 511 CB ASP A 32 51.656 -93.381 -6.281 1.00 18.01 C +ATOM 512 CG ASP A 32 51.222 -94.821 -6.025 1.00 24.33 C +ATOM 513 OD1 ASP A 32 50.437 -95.330 -6.809 1.00 26.29 O +ATOM 514 OD2 ASP A 32 51.680 -95.392 -5.050 1.00 25.17 O +ATOM 515 H ASP A 32 52.049 -91.037 -7.195 1.00 0.00 H +ATOM 516 HA ASP A 32 51.260 -93.460 -8.380 1.00 0.00 H +ATOM 517 HB2 ASP A 32 52.728 -93.348 -6.411 1.00 0.00 H +ATOM 518 HB3 ASP A 32 51.379 -92.769 -5.435 1.00 0.00 H +ATOM 519 N LYS A 33 48.907 -91.909 -6.685 1.00 14.22 N +ATOM 520 CA LYS A 33 47.471 -91.870 -6.403 1.00 14.00 C +ATOM 521 C LYS A 33 46.611 -91.355 -7.569 1.00 12.37 C +ATOM 522 O LYS A 33 45.509 -91.862 -7.780 1.00 12.17 O +ATOM 523 CB LYS A 33 47.202 -90.953 -5.204 1.00 18.62 C +ATOM 524 CG LYS A 33 48.012 -91.391 -3.966 1.00 24.00 C +ATOM 525 CD LYS A 33 47.156 -92.304 -3.081 1.00 27.61 C +ATOM 526 CE LYS A 33 47.946 -92.692 -1.830 1.00 27.64 C +ATOM 527 NZ LYS A 33 47.213 -93.756 -1.088 1.00 30.06 N +ATOM 528 H LYS A 33 49.482 -91.203 -6.324 1.00 0.00 H +ATOM 529 HA LYS A 33 47.138 -92.870 -6.191 1.00 0.00 H +ATOM 530 HB2 LYS A 33 47.481 -89.950 -5.495 1.00 0.00 H +ATOM 531 HB3 LYS A 33 46.145 -90.970 -4.976 1.00 0.00 H +ATOM 532 HG2 LYS A 33 48.901 -91.922 -4.276 1.00 0.00 H +ATOM 533 HG3 LYS A 33 48.300 -90.518 -3.398 1.00 0.00 H +ATOM 534 HD2 LYS A 33 46.257 -91.775 -2.790 1.00 0.00 H +ATOM 535 HD3 LYS A 33 46.890 -93.193 -3.630 1.00 0.00 H +ATOM 536 HE2 LYS A 33 48.920 -93.058 -2.118 1.00 0.00 H +ATOM 537 HE3 LYS A 33 48.060 -91.824 -1.196 1.00 0.00 H +ATOM 538 HZ1 LYS A 33 47.111 -93.478 -0.092 1.00 0.00 H +ATOM 539 HZ2 LYS A 33 47.746 -94.649 -1.146 1.00 0.00 H +ATOM 540 HZ3 LYS A 33 46.271 -93.887 -1.507 1.00 0.00 H +ATOM 541 N GLU A 34 47.051 -90.296 -8.256 1.00 10.11 N +ATOM 542 CA GLU A 34 46.222 -89.677 -9.312 1.00 10.07 C +ATOM 543 C GLU A 34 46.724 -89.840 -10.752 1.00 9.32 C +ATOM 544 O GLU A 34 45.973 -89.613 -11.700 1.00 11.61 O +ATOM 545 CB GLU A 34 46.091 -88.187 -8.972 1.00 14.77 C +ATOM 546 CG GLU A 34 45.300 -88.046 -7.666 1.00 18.75 C +ATOM 547 CD GLU A 34 43.838 -88.424 -7.885 1.00 22.28 C +ATOM 548 OE1 GLU A 34 43.408 -88.408 -9.027 1.00 21.95 O +ATOM 549 OE2 GLU A 34 43.171 -88.721 -6.908 1.00 25.19 O +ATOM 550 H GLU A 34 47.900 -89.875 -7.998 1.00 0.00 H +ATOM 551 HA GLU A 34 45.231 -90.100 -9.271 1.00 0.00 H +ATOM 552 HB2 GLU A 34 47.080 -87.768 -8.837 1.00 0.00 H +ATOM 553 HB3 GLU A 34 45.592 -87.684 -9.783 1.00 0.00 H +ATOM 554 HG2 GLU A 34 45.747 -88.737 -6.967 1.00 0.00 H +ATOM 555 HG3 GLU A 34 45.370 -87.032 -7.303 1.00 0.00 H +ATOM 556 N GLY A 35 47.971 -90.262 -10.916 1.00 7.22 N +ATOM 557 CA GLY A 35 48.520 -90.480 -12.258 1.00 6.29 C +ATOM 558 C GLY A 35 49.001 -89.188 -12.925 1.00 6.93 C +ATOM 559 O GLY A 35 49.303 -89.166 -14.119 1.00 7.41 O +ATOM 560 H GLY A 35 48.537 -90.452 -10.136 1.00 0.00 H +ATOM 561 HA2 GLY A 35 49.351 -91.164 -12.181 1.00 0.00 H +ATOM 562 HA3 GLY A 35 47.757 -90.920 -12.885 1.00 0.00 H +ATOM 563 N ILE A 36 49.067 -88.121 -12.142 1.00 5.86 N +ATOM 564 CA ILE A 36 49.511 -86.822 -12.656 1.00 6.07 C +ATOM 565 C ILE A 36 51.048 -86.748 -12.605 1.00 6.36 C +ATOM 566 O ILE A 36 51.615 -86.784 -11.512 1.00 6.18 O +ATOM 567 CB ILE A 36 48.936 -85.704 -11.775 1.00 7.47 C +ATOM 568 CG1 ILE A 36 47.408 -85.880 -11.605 1.00 8.52 C +ATOM 569 CG2 ILE A 36 49.219 -84.347 -12.436 1.00 7.36 C +ATOM 570 CD1 ILE A 36 46.947 -85.179 -10.321 1.00 9.49 C +ATOM 571 H ILE A 36 48.800 -88.198 -11.199 1.00 0.00 H +ATOM 572 HA ILE A 36 49.150 -86.691 -13.658 1.00 0.00 H +ATOM 573 HB ILE A 36 49.415 -85.739 -10.806 1.00 0.00 H +ATOM 574 HG12 ILE A 36 46.895 -85.449 -12.453 1.00 0.00 H +ATOM 575 HG13 ILE A 36 47.163 -86.927 -11.539 1.00 0.00 H +ATOM 576 HG21 ILE A 36 50.261 -84.285 -12.715 1.00 0.00 H +ATOM 577 HG22 ILE A 36 48.982 -83.555 -11.746 1.00 0.00 H +ATOM 578 HG23 ILE A 36 48.607 -84.246 -13.321 1.00 0.00 H +ATOM 579 HD11 ILE A 36 47.112 -84.116 -10.413 1.00 0.00 H +ATOM 580 HD12 ILE A 36 47.506 -85.559 -9.480 1.00 0.00 H +ATOM 581 HD13 ILE A 36 45.895 -85.367 -10.168 1.00 0.00 H +ATOM 582 N PRO A 37 51.753 -86.651 -13.722 1.00 8.65 N +ATOM 583 CA PRO A 37 53.247 -86.581 -13.685 1.00 9.18 C +ATOM 584 C PRO A 37 53.762 -85.377 -12.851 1.00 9.85 C +ATOM 585 O PRO A 37 53.246 -84.268 -12.989 1.00 8.51 O +ATOM 586 CB PRO A 37 53.669 -86.466 -15.162 1.00 11.42 C +ATOM 587 CG PRO A 37 52.482 -86.921 -15.955 1.00 9.27 C +ATOM 588 CD PRO A 37 51.244 -86.610 -15.107 1.00 8.33 C +ATOM 589 HA PRO A 37 53.606 -87.490 -13.261 1.00 0.00 H +ATOM 590 HB2 PRO A 37 53.910 -85.437 -15.405 1.00 0.00 H +ATOM 591 HB3 PRO A 37 54.518 -87.104 -15.363 1.00 0.00 H +ATOM 592 HG2 PRO A 37 52.435 -86.396 -16.901 1.00 0.00 H +ATOM 593 HG3 PRO A 37 52.537 -87.987 -16.129 1.00 0.00 H +ATOM 594 HD2 PRO A 37 50.851 -85.627 -15.333 1.00 0.00 H +ATOM 595 HD3 PRO A 37 50.496 -87.372 -15.257 1.00 0.00 H +ATOM 596 N PRO A 38 54.757 -85.572 -11.983 1.00 8.71 N +ATOM 597 CA PRO A 38 55.316 -84.470 -11.122 1.00 9.08 C +ATOM 598 C PRO A 38 55.674 -83.186 -11.888 1.00 9.28 C +ATOM 599 O PRO A 38 55.615 -82.098 -11.314 1.00 6.50 O +ATOM 600 CB PRO A 38 56.586 -85.083 -10.514 1.00 10.31 C +ATOM 601 CG PRO A 38 56.344 -86.553 -10.498 1.00 10.81 C +ATOM 602 CD PRO A 38 55.453 -86.855 -11.706 1.00 12.00 C +ATOM 603 HA PRO A 38 54.600 -84.205 -10.368 1.00 0.00 H +ATOM 604 HB2 PRO A 38 57.450 -84.853 -11.129 1.00 0.00 H +ATOM 605 HB3 PRO A 38 56.739 -84.720 -9.512 1.00 0.00 H +ATOM 606 HG2 PRO A 38 57.283 -87.090 -10.577 1.00 0.00 H +ATOM 607 HG3 PRO A 38 55.830 -86.835 -9.589 1.00 0.00 H +ATOM 608 HD2 PRO A 38 56.049 -87.155 -12.559 1.00 0.00 H +ATOM 609 HD3 PRO A 38 54.741 -87.620 -11.445 1.00 0.00 H +ATOM 610 N ASP A 39 56.074 -83.291 -13.142 1.00 11.20 N +ATOM 611 CA ASP A 39 56.463 -82.096 -13.891 1.00 14.96 C +ATOM 612 C ASP A 39 55.254 -81.230 -14.239 1.00 13.99 C +ATOM 613 O ASP A 39 55.407 -80.066 -14.611 1.00 13.75 O +ATOM 614 CB ASP A 39 57.220 -82.510 -15.155 1.00 24.16 C +ATOM 615 CG ASP A 39 56.274 -83.200 -16.131 1.00 31.06 C +ATOM 616 OD1 ASP A 39 55.943 -84.349 -15.891 1.00 35.55 O +ATOM 617 OD2 ASP A 39 55.897 -82.571 -17.105 1.00 34.22 O +ATOM 618 H ASP A 39 56.141 -84.179 -13.559 1.00 0.00 H +ATOM 619 HA ASP A 39 57.130 -81.523 -13.264 1.00 0.00 H +ATOM 620 HB2 ASP A 39 57.641 -81.632 -15.623 1.00 0.00 H +ATOM 621 HB3 ASP A 39 58.016 -83.189 -14.888 1.00 0.00 H +ATOM 622 N GLN A 40 54.051 -81.797 -14.121 1.00 11.60 N +ATOM 623 CA GLN A 40 52.824 -81.054 -14.433 1.00 10.76 C +ATOM 624 C GLN A 40 52.140 -80.531 -13.170 1.00 8.01 C +ATOM 625 O GLN A 40 51.066 -79.934 -13.243 1.00 8.96 O +ATOM 626 CB GLN A 40 51.838 -81.940 -15.198 1.00 11.14 C +ATOM 627 CG GLN A 40 52.382 -82.225 -16.594 1.00 14.85 C +ATOM 628 CD GLN A 40 51.379 -83.058 -17.386 1.00 16.11 C +ATOM 629 OE1 GLN A 40 50.567 -83.774 -16.799 1.00 20.52 O +ATOM 630 NE2 GLN A 40 51.385 -83.008 -18.690 1.00 18.16 N +ATOM 631 H GLN A 40 53.984 -82.722 -13.810 1.00 0.00 H +ATOM 632 HA GLN A 40 53.077 -80.203 -15.053 1.00 0.00 H +ATOM 633 HB2 GLN A 40 51.702 -82.866 -14.659 1.00 0.00 H +ATOM 634 HB3 GLN A 40 50.888 -81.433 -15.284 1.00 0.00 H +ATOM 635 HG2 GLN A 40 52.556 -81.283 -17.090 1.00 0.00 H +ATOM 636 HG3 GLN A 40 53.312 -82.766 -16.520 1.00 0.00 H +ATOM 637 HE21 GLN A 40 52.032 -82.438 -19.155 1.00 0.00 H +ATOM 638 HE22 GLN A 40 50.742 -83.541 -19.204 1.00 0.00 H +ATOM 639 N GLN A 41 52.737 -80.799 -12.011 1.00 6.52 N +ATOM 640 CA GLN A 41 52.138 -80.390 -10.733 1.00 3.87 C +ATOM 641 C GLN A 41 52.849 -79.219 -10.051 1.00 4.79 C +ATOM 642 O GLN A 41 54.077 -79.156 -9.990 1.00 6.34 O +ATOM 643 CB GLN A 41 52.163 -81.579 -9.773 1.00 4.20 C +ATOM 644 CG GLN A 41 51.175 -82.645 -10.234 1.00 3.20 C +ATOM 645 CD GLN A 41 51.185 -83.807 -9.246 1.00 4.89 C +ATOM 646 OE1 GLN A 41 50.849 -83.632 -8.075 1.00 5.21 O +ATOM 647 NE2 GLN A 41 51.551 -84.991 -9.652 1.00 7.13 N +ATOM 648 H GLN A 41 53.574 -81.311 -12.017 1.00 0.00 H +ATOM 649 HA GLN A 41 51.104 -80.119 -10.892 1.00 0.00 H +ATOM 650 HB2 GLN A 41 53.155 -82.001 -9.761 1.00 0.00 H +ATOM 651 HB3 GLN A 41 51.901 -81.253 -8.778 1.00 0.00 H +ATOM 652 HG2 GLN A 41 50.185 -82.222 -10.285 1.00 0.00 H +ATOM 653 HG3 GLN A 41 51.474 -83.018 -11.201 1.00 0.00 H +ATOM 654 HE21 GLN A 41 51.816 -85.128 -10.585 1.00 0.00 H +ATOM 655 HE22 GLN A 41 51.561 -85.743 -9.024 1.00 0.00 H +ATOM 656 N ARG A 42 52.030 -78.328 -9.483 1.00 5.73 N +ATOM 657 CA ARG A 42 52.507 -77.172 -8.720 1.00 6.97 C +ATOM 658 C ARG A 42 51.829 -77.194 -7.351 1.00 7.15 C +ATOM 659 O ARG A 42 50.604 -77.212 -7.266 1.00 7.33 O +ATOM 660 CB ARG A 42 52.150 -75.861 -9.427 1.00 13.23 C +ATOM 661 CG ARG A 42 53.145 -75.568 -10.545 1.00 21.27 C +ATOM 662 CD ARG A 42 52.735 -74.276 -11.261 1.00 26.14 C +ATOM 663 NE ARG A 42 51.661 -74.548 -12.208 1.00 32.26 N +ATOM 664 CZ ARG A 42 51.017 -73.559 -12.819 1.00 34.32 C +ATOM 665 NH1 ARG A 42 51.123 -72.337 -12.372 1.00 36.39 N +ATOM 666 NH2 ARG A 42 50.281 -73.809 -13.866 1.00 35.30 N +ATOM 667 H ARG A 42 51.064 -78.474 -9.552 1.00 0.00 H +ATOM 668 HA ARG A 42 53.572 -77.237 -8.591 1.00 0.00 H +ATOM 669 HB2 ARG A 42 51.173 -75.956 -9.856 1.00 0.00 H +ATOM 670 HB3 ARG A 42 52.158 -75.045 -8.718 1.00 0.00 H +ATOM 671 HG2 ARG A 42 54.133 -75.452 -10.126 1.00 0.00 H +ATOM 672 HG3 ARG A 42 53.143 -76.384 -11.250 1.00 0.00 H +ATOM 673 HD2 ARG A 42 52.391 -73.551 -10.535 1.00 0.00 H +ATOM 674 HD3 ARG A 42 53.588 -73.875 -11.790 1.00 0.00 H +ATOM 675 HE ARG A 42 51.408 -75.475 -12.397 1.00 0.00 H +ATOM 676 HH11 ARG A 42 51.689 -72.145 -11.570 1.00 0.00 H +ATOM 677 HH12 ARG A 42 50.637 -71.593 -12.830 1.00 0.00 H +ATOM 678 HH21 ARG A 42 50.202 -74.745 -14.209 1.00 0.00 H +ATOM 679 HH22 ARG A 42 49.797 -73.066 -14.326 1.00 0.00 H +ATOM 680 N LEU A 43 52.617 -77.203 -6.280 1.00 4.65 N +ATOM 681 CA LEU A 43 52.069 -77.234 -4.918 1.00 3.51 C +ATOM 682 C LEU A 43 52.217 -75.872 -4.250 1.00 5.56 C +ATOM 683 O LEU A 43 53.294 -75.275 -4.250 1.00 4.19 O +ATOM 684 CB LEU A 43 52.793 -78.319 -4.112 1.00 3.74 C +ATOM 685 CG LEU A 43 52.537 -79.717 -4.694 1.00 6.32 C +ATOM 686 CD1 LEU A 43 53.453 -80.720 -3.984 1.00 9.55 C +ATOM 687 CD2 LEU A 43 51.073 -80.129 -4.467 1.00 6.41 C +ATOM 688 H LEU A 43 53.590 -77.190 -6.405 1.00 0.00 H +ATOM 689 HA LEU A 43 51.018 -77.468 -4.962 1.00 0.00 H +ATOM 690 HB2 LEU A 43 53.855 -78.118 -4.108 1.00 0.00 H +ATOM 691 HB3 LEU A 43 52.408 -78.268 -3.105 1.00 0.00 H +ATOM 692 HG LEU A 43 52.757 -79.714 -5.753 1.00 0.00 H +ATOM 693 HD11 LEU A 43 53.114 -81.725 -4.188 1.00 0.00 H +ATOM 694 HD12 LEU A 43 53.429 -80.541 -2.919 1.00 0.00 H +ATOM 695 HD13 LEU A 43 54.463 -80.602 -4.347 1.00 0.00 H +ATOM 696 HD21 LEU A 43 50.444 -79.641 -5.190 1.00 0.00 H +ATOM 697 HD22 LEU A 43 50.764 -79.846 -3.473 1.00 0.00 H +ATOM 698 HD23 LEU A 43 50.978 -81.200 -4.579 1.00 0.00 H +ATOM 699 N ILE A 44 51.109 -75.389 -3.684 1.00 4.58 N +ATOM 700 CA ILE A 44 51.085 -74.089 -3.005 1.00 5.55 C +ATOM 701 C ILE A 44 50.591 -74.243 -1.567 1.00 5.46 C +ATOM 702 O ILE A 44 49.626 -74.965 -1.296 1.00 6.04 O +ATOM 703 CB ILE A 44 50.149 -73.110 -3.762 1.00 6.80 C +ATOM 704 CG1 ILE A 44 50.851 -72.504 -5.009 1.00 10.31 C +ATOM 705 CG2 ILE A 44 49.727 -71.951 -2.834 1.00 7.39 C +ATOM 706 CD1 ILE A 44 50.613 -73.345 -6.266 1.00 13.90 C +ATOM 707 H ILE A 44 50.284 -75.913 -3.732 1.00 0.00 H +ATOM 708 HA ILE A 44 52.081 -73.671 -2.978 1.00 0.00 H +ATOM 709 HB ILE A 44 49.262 -73.646 -4.072 1.00 0.00 H +ATOM 710 HG12 ILE A 44 50.465 -71.508 -5.168 1.00 0.00 H +ATOM 711 HG13 ILE A 44 51.905 -72.426 -4.843 1.00 0.00 H +ATOM 712 HG21 ILE A 44 48.971 -72.296 -2.145 1.00 0.00 H +ATOM 713 HG22 ILE A 44 49.328 -71.139 -3.426 1.00 0.00 H +ATOM 714 HG23 ILE A 44 50.588 -71.604 -2.282 1.00 0.00 H +ATOM 715 HD11 ILE A 44 50.371 -74.361 -5.992 1.00 0.00 H +ATOM 716 HD12 ILE A 44 51.518 -73.343 -6.860 1.00 0.00 H +ATOM 717 HD13 ILE A 44 49.803 -72.919 -6.839 1.00 0.00 H +ATOM 718 N PHE A 45 51.241 -73.509 -0.663 1.00 6.75 N +ATOM 719 CA PHE A 45 50.859 -73.498 0.747 1.00 4.70 C +ATOM 720 C PHE A 45 50.941 -72.071 1.272 1.00 6.34 C +ATOM 721 O PHE A 45 51.965 -71.403 1.131 1.00 5.45 O +ATOM 722 CB PHE A 45 51.759 -74.422 1.570 1.00 5.51 C +ATOM 723 CG PHE A 45 51.449 -74.254 3.040 1.00 5.98 C +ATOM 724 CD1 PHE A 45 50.450 -75.030 3.639 1.00 5.87 C +ATOM 725 CD2 PHE A 45 52.157 -73.317 3.802 1.00 6.86 C +ATOM 726 CE1 PHE A 45 50.160 -74.871 4.999 1.00 6.64 C +ATOM 727 CE2 PHE A 45 51.868 -73.157 5.163 1.00 6.68 C +ATOM 728 CZ PHE A 45 50.869 -73.935 5.761 1.00 6.84 C +ATOM 729 H PHE A 45 51.976 -72.936 -0.958 1.00 0.00 H +ATOM 730 HA PHE A 45 49.835 -73.838 0.835 1.00 0.00 H +ATOM 731 HB2 PHE A 45 51.581 -75.446 1.282 1.00 0.00 H +ATOM 732 HB3 PHE A 45 52.790 -74.175 1.393 1.00 0.00 H +ATOM 733 HD1 PHE A 45 49.903 -75.750 3.051 1.00 0.00 H +ATOM 734 HD2 PHE A 45 52.928 -72.717 3.341 1.00 0.00 H +ATOM 735 HE1 PHE A 45 49.390 -75.472 5.461 1.00 0.00 H +ATOM 736 HE2 PHE A 45 52.414 -72.434 5.750 1.00 0.00 H +ATOM 737 HZ PHE A 45 50.646 -73.813 6.811 1.00 0.00 H +ATOM 738 N ALA A 46 49.858 -71.614 1.882 1.00 6.53 N +ATOM 739 CA ALA A 46 49.803 -70.271 2.436 1.00 7.15 C +ATOM 740 C ALA A 46 50.262 -69.221 1.422 1.00 9.00 C +ATOM 741 O ALA A 46 50.913 -68.239 1.779 1.00 11.15 O +ATOM 742 CB ALA A 46 50.642 -70.208 3.713 1.00 8.99 C +ATOM 743 H ALA A 46 49.078 -72.200 1.976 1.00 0.00 H +ATOM 744 HA ALA A 46 48.778 -70.058 2.698 1.00 0.00 H +ATOM 745 HB1 ALA A 46 51.689 -70.152 3.454 1.00 0.00 H +ATOM 746 HB2 ALA A 46 50.464 -71.095 4.303 1.00 0.00 H +ATOM 747 HB3 ALA A 46 50.364 -69.335 4.284 1.00 0.00 H +ATOM 748 N GLY A 47 49.858 -69.411 0.164 1.00 9.35 N +ATOM 749 CA GLY A 47 50.172 -68.443 -0.887 1.00 11.68 C +ATOM 750 C GLY A 47 51.579 -68.574 -1.476 1.00 11.14 C +ATOM 751 O GLY A 47 51.942 -67.789 -2.352 1.00 13.93 O +ATOM 752 H GLY A 47 49.299 -70.186 -0.051 1.00 0.00 H +ATOM 753 HA2 GLY A 47 49.461 -68.548 -1.693 1.00 0.00 H +ATOM 754 HA3 GLY A 47 50.067 -67.450 -0.472 1.00 0.00 H +ATOM 755 N LYS A 48 52.387 -69.533 -1.005 1.00 10.47 N +ATOM 756 CA LYS A 48 53.759 -69.685 -1.522 1.00 8.82 C +ATOM 757 C LYS A 48 53.927 -70.989 -2.305 1.00 7.68 C +ATOM 758 O LYS A 48 53.447 -72.042 -1.885 1.00 6.47 O +ATOM 759 CB LYS A 48 54.753 -69.713 -0.359 1.00 9.74 C +ATOM 760 CG LYS A 48 54.563 -68.486 0.536 1.00 14.14 C +ATOM 761 CD LYS A 48 55.512 -68.585 1.733 1.00 16.32 C +ATOM 762 CE LYS A 48 55.332 -67.363 2.637 1.00 20.04 C +ATOM 763 NZ LYS A 48 56.098 -67.561 3.900 1.00 23.92 N +ATOM 764 H LYS A 48 52.080 -70.124 -0.291 1.00 0.00 H +ATOM 765 HA LYS A 48 54.005 -68.858 -2.172 1.00 0.00 H +ATOM 766 HB2 LYS A 48 54.576 -70.621 0.197 1.00 0.00 H +ATOM 767 HB3 LYS A 48 55.765 -69.734 -0.736 1.00 0.00 H +ATOM 768 HG2 LYS A 48 54.784 -67.590 -0.026 1.00 0.00 H +ATOM 769 HG3 LYS A 48 53.543 -68.448 0.888 1.00 0.00 H +ATOM 770 HD2 LYS A 48 55.287 -69.485 2.287 1.00 0.00 H +ATOM 771 HD3 LYS A 48 56.533 -68.630 1.387 1.00 0.00 H +ATOM 772 HE2 LYS A 48 55.697 -66.483 2.128 1.00 0.00 H +ATOM 773 HE3 LYS A 48 54.284 -67.237 2.867 1.00 0.00 H +ATOM 774 HZ1 LYS A 48 55.545 -68.151 4.553 1.00 0.00 H +ATOM 775 HZ2 LYS A 48 56.285 -66.636 4.339 1.00 0.00 H +ATOM 776 HZ3 LYS A 48 56.999 -68.034 3.689 1.00 0.00 H +ATOM 777 N GLN A 49 54.651 -70.915 -3.424 1.00 8.89 N +ATOM 778 CA GLN A 49 54.915 -72.107 -4.227 1.00 7.18 C +ATOM 779 C GLN A 49 56.036 -72.893 -3.557 1.00 8.23 C +ATOM 780 O GLN A 49 57.086 -72.338 -3.233 1.00 9.70 O +ATOM 781 CB GLN A 49 55.315 -71.710 -5.648 1.00 11.67 C +ATOM 782 CG GLN A 49 54.111 -71.094 -6.363 1.00 15.82 C +ATOM 783 CD GLN A 49 54.548 -70.470 -7.685 1.00 20.21 C +ATOM 784 OE1 GLN A 49 55.628 -69.884 -7.769 1.00 23.23 O +ATOM 785 NE2 GLN A 49 53.764 -70.552 -8.725 1.00 20.67 N +ATOM 786 H GLN A 49 55.039 -70.058 -3.701 1.00 0.00 H +ATOM 787 HA GLN A 49 54.029 -72.722 -4.260 1.00 0.00 H +ATOM 788 HB2 GLN A 49 56.120 -70.993 -5.609 1.00 0.00 H +ATOM 789 HB3 GLN A 49 55.636 -72.588 -6.187 1.00 0.00 H +ATOM 790 HG2 GLN A 49 53.382 -71.865 -6.559 1.00 0.00 H +ATOM 791 HG3 GLN A 49 53.671 -70.334 -5.736 1.00 0.00 H +ATOM 792 HE21 GLN A 49 52.902 -71.013 -8.653 1.00 0.00 H +ATOM 793 HE22 GLN A 49 54.038 -70.153 -9.577 1.00 0.00 H +ATOM 794 N LEU A 50 55.806 -74.182 -3.340 1.00 6.51 N +ATOM 795 CA LEU A 50 56.804 -75.031 -2.694 1.00 7.41 C +ATOM 796 C LEU A 50 57.782 -75.613 -3.718 1.00 8.27 C +ATOM 797 O LEU A 50 57.380 -76.049 -4.797 1.00 8.34 O +ATOM 798 CB LEU A 50 56.101 -76.169 -1.954 1.00 7.13 C +ATOM 799 CG LEU A 50 55.014 -75.597 -1.038 1.00 7.53 C +ATOM 800 CD1 LEU A 50 54.264 -76.751 -0.364 1.00 8.14 C +ATOM 801 CD2 LEU A 50 55.650 -74.695 0.030 1.00 9.11 C +ATOM 802 H LEU A 50 54.947 -74.568 -3.609 1.00 0.00 H +ATOM 803 HA LEU A 50 57.359 -74.451 -1.971 1.00 0.00 H +ATOM 804 HB2 LEU A 50 55.655 -76.852 -2.662 1.00 0.00 H +ATOM 805 HB3 LEU A 50 56.828 -76.700 -1.365 1.00 0.00 H +ATOM 806 HG LEU A 50 54.324 -75.021 -1.637 1.00 0.00 H +ATOM 807 HD11 LEU A 50 53.341 -76.381 0.056 1.00 0.00 H +ATOM 808 HD12 LEU A 50 54.875 -77.168 0.422 1.00 0.00 H +ATOM 809 HD13 LEU A 50 54.045 -77.516 -1.095 1.00 0.00 H +ATOM 810 HD21 LEU A 50 54.991 -74.613 0.880 1.00 0.00 H +ATOM 811 HD22 LEU A 50 55.821 -73.713 -0.383 1.00 0.00 H +ATOM 812 HD23 LEU A 50 56.588 -75.117 0.349 1.00 0.00 H +ATOM 813 N GLU A 51 59.076 -75.603 -3.371 1.00 9.43 N +ATOM 814 CA GLU A 51 60.108 -76.123 -4.282 1.00 11.90 C +ATOM 815 C GLU A 51 60.371 -77.611 -4.052 1.00 11.49 C +ATOM 816 O GLU A 51 60.184 -78.129 -2.951 1.00 9.88 O +ATOM 817 CB GLU A 51 61.408 -75.331 -4.129 1.00 16.56 C +ATOM 818 CG GLU A 51 61.218 -73.922 -4.693 1.00 26.06 C +ATOM 819 CD GLU A 51 62.507 -73.121 -4.546 1.00 29.86 C +ATOM 820 OE1 GLU A 51 63.372 -73.558 -3.805 1.00 32.13 O +ATOM 821 OE2 GLU A 51 62.613 -72.083 -5.178 1.00 33.44 O +ATOM 822 H GLU A 51 59.341 -75.228 -2.507 1.00 0.00 H +ATOM 823 HA GLU A 51 59.746 -76.013 -5.295 1.00 0.00 H +ATOM 824 HB2 GLU A 51 61.672 -75.276 -3.083 1.00 0.00 H +ATOM 825 HB3 GLU A 51 62.196 -75.826 -4.676 1.00 0.00 H +ATOM 826 HG2 GLU A 51 60.962 -74.003 -5.739 1.00 0.00 H +ATOM 827 HG3 GLU A 51 60.417 -73.415 -4.175 1.00 0.00 H +ATOM 828 N ASP A 52 60.761 -78.296 -5.134 1.00 12.71 N +ATOM 829 CA ASP A 52 60.998 -79.739 -5.083 1.00 16.56 C +ATOM 830 C ASP A 52 62.236 -80.122 -4.254 1.00 15.83 C +ATOM 831 O ASP A 52 62.357 -81.269 -3.826 1.00 17.21 O +ATOM 832 CB ASP A 52 61.134 -80.285 -6.505 1.00 21.05 C +ATOM 833 CG ASP A 52 59.796 -80.184 -7.221 1.00 25.12 C +ATOM 834 OD1 ASP A 52 58.884 -79.617 -6.646 1.00 28.37 O +ATOM 835 OD2 ASP A 52 59.702 -80.678 -8.333 1.00 25.82 O +ATOM 836 H ASP A 52 60.857 -77.841 -5.989 1.00 0.00 H +ATOM 837 HA ASP A 52 60.155 -80.212 -4.625 1.00 0.00 H +ATOM 838 HB2 ASP A 52 61.875 -79.725 -7.050 1.00 0.00 H +ATOM 839 HB3 ASP A 52 61.422 -81.316 -6.456 1.00 0.00 H +ATOM 840 N GLY A 53 63.154 -79.183 -4.035 1.00 15.00 N +ATOM 841 CA GLY A 53 64.375 -79.475 -3.261 1.00 11.77 C +ATOM 842 C GLY A 53 64.233 -79.133 -1.769 1.00 11.10 C +ATOM 843 O GLY A 53 65.196 -79.267 -1.013 1.00 11.25 O +ATOM 844 H GLY A 53 63.021 -78.284 -4.402 1.00 0.00 H +ATOM 845 HA2 GLY A 53 64.612 -80.527 -3.351 1.00 0.00 H +ATOM 846 HA3 GLY A 53 65.188 -78.899 -3.678 1.00 0.00 H +ATOM 847 N ARG A 54 63.050 -78.704 -1.346 1.00 8.53 N +ATOM 848 CA ARG A 54 62.826 -78.360 0.076 1.00 9.05 C +ATOM 849 C ARG A 54 61.888 -79.376 0.759 1.00 8.96 C +ATOM 850 O ARG A 54 61.221 -80.163 0.086 1.00 11.60 O +ATOM 851 CB ARG A 54 62.211 -76.962 0.161 1.00 7.97 C +ATOM 852 CG ARG A 54 63.154 -75.874 -0.389 1.00 9.62 C +ATOM 853 CD ARG A 54 64.523 -75.911 0.300 1.00 12.20 C +ATOM 854 NE ARG A 54 65.232 -74.657 0.067 1.00 18.23 N +ATOM 855 CZ ARG A 54 66.528 -74.539 0.342 1.00 22.08 C +ATOM 856 NH1 ARG A 54 67.024 -75.108 1.407 1.00 25.50 N +ATOM 857 NH2 ARG A 54 67.304 -73.854 -0.452 1.00 23.38 N +ATOM 858 H ARG A 54 62.306 -78.621 -1.986 1.00 0.00 H +ATOM 859 HA ARG A 54 63.764 -78.370 0.606 1.00 0.00 H +ATOM 860 HB2 ARG A 54 61.311 -76.955 -0.427 1.00 0.00 H +ATOM 861 HB3 ARG A 54 61.969 -76.739 1.190 1.00 0.00 H +ATOM 862 HG2 ARG A 54 63.262 -75.972 -1.458 1.00 0.00 H +ATOM 863 HG3 ARG A 54 62.699 -74.912 -0.200 1.00 0.00 H +ATOM 864 HD2 ARG A 54 64.382 -76.045 1.361 1.00 0.00 H +ATOM 865 HD3 ARG A 54 65.112 -76.728 -0.091 1.00 0.00 H +ATOM 866 HE ARG A 54 64.745 -73.889 -0.298 1.00 0.00 H +ATOM 867 HH11 ARG A 54 66.429 -75.633 2.016 1.00 0.00 H +ATOM 868 HH12 ARG A 54 67.999 -75.021 1.612 1.00 0.00 H +ATOM 869 HH21 ARG A 54 66.925 -73.418 -1.268 1.00 0.00 H +ATOM 870 HH22 ARG A 54 68.279 -73.767 -0.246 1.00 0.00 H +ATOM 871 N THR A 55 61.847 -79.352 2.111 1.00 9.05 N +ATOM 872 CA THR A 55 60.985 -80.275 2.883 1.00 9.03 C +ATOM 873 C THR A 55 59.773 -79.565 3.487 1.00 8.15 C +ATOM 874 O THR A 55 59.708 -78.339 3.546 1.00 5.91 O +ATOM 875 CB THR A 55 61.734 -80.919 4.059 1.00 11.15 C +ATOM 876 OG1 THR A 55 62.135 -79.915 4.979 1.00 11.95 O +ATOM 877 CG2 THR A 55 62.965 -81.680 3.558 1.00 11.71 C +ATOM 878 H THR A 55 62.400 -78.700 2.586 1.00 0.00 H +ATOM 879 HA THR A 55 60.633 -81.055 2.240 1.00 0.00 H +ATOM 880 HB THR A 55 61.068 -81.617 4.545 1.00 0.00 H +ATOM 881 HG1 THR A 55 62.413 -80.350 5.789 1.00 0.00 H +ATOM 882 HG21 THR A 55 63.775 -80.987 3.390 1.00 0.00 H +ATOM 883 HG22 THR A 55 62.726 -82.188 2.635 1.00 0.00 H +ATOM 884 HG23 THR A 55 63.262 -82.410 4.302 1.00 0.00 H +ATOM 885 N LEU A 56 58.826 -80.382 3.961 1.00 6.91 N +ATOM 886 CA LEU A 56 57.612 -79.861 4.603 1.00 8.29 C +ATOM 887 C LEU A 56 57.962 -79.023 5.833 1.00 8.05 C +ATOM 888 O LEU A 56 57.360 -77.973 6.057 1.00 10.17 O +ATOM 889 CB LEU A 56 56.690 -81.007 5.048 1.00 6.60 C +ATOM 890 CG LEU A 56 56.242 -81.852 3.849 1.00 7.73 C +ATOM 891 CD1 LEU A 56 55.504 -83.089 4.365 1.00 9.85 C +ATOM 892 CD2 LEU A 56 55.291 -81.049 2.952 1.00 8.64 C +ATOM 893 H LEU A 56 58.950 -81.354 3.872 1.00 0.00 H +ATOM 894 HA LEU A 56 57.077 -79.228 3.922 1.00 0.00 H +ATOM 895 HB2 LEU A 56 57.225 -81.640 5.741 1.00 0.00 H +ATOM 896 HB3 LEU A 56 55.821 -80.594 5.538 1.00 0.00 H +ATOM 897 HG LEU A 56 57.111 -82.170 3.293 1.00 0.00 H +ATOM 898 HD11 LEU A 56 56.185 -83.706 4.933 1.00 0.00 H +ATOM 899 HD12 LEU A 56 55.120 -83.654 3.528 1.00 0.00 H +ATOM 900 HD13 LEU A 56 54.684 -82.782 4.998 1.00 0.00 H +ATOM 901 HD21 LEU A 56 54.558 -80.546 3.566 1.00 0.00 H +ATOM 902 HD22 LEU A 56 54.788 -81.718 2.271 1.00 0.00 H +ATOM 903 HD23 LEU A 56 55.844 -80.321 2.390 1.00 0.00 H +ATOM 904 N SER A 57 58.914 -79.492 6.651 1.00 8.92 N +ATOM 905 CA SER A 57 59.264 -78.746 7.859 1.00 9.00 C +ATOM 906 C SER A 57 59.807 -77.359 7.533 1.00 9.44 C +ATOM 907 O SER A 57 59.645 -76.424 8.316 1.00 10.91 O +ATOM 908 CB SER A 57 60.273 -79.502 8.722 1.00 10.32 C +ATOM 909 OG SER A 57 61.462 -79.712 7.970 1.00 13.59 O +ATOM 910 H SER A 57 59.352 -80.341 6.469 1.00 0.00 H +ATOM 911 HA SER A 57 58.360 -78.612 8.434 1.00 0.00 H +ATOM 912 HB2 SER A 57 60.502 -78.895 9.581 1.00 0.00 H +ATOM 913 HB3 SER A 57 59.845 -80.453 9.010 1.00 0.00 H +ATOM 914 HG SER A 57 61.602 -80.658 7.894 1.00 0.00 H +ATOM 915 N ASP A 58 60.452 -77.228 6.389 1.00 9.11 N +ATOM 916 CA ASP A 58 61.013 -75.940 5.999 1.00 7.91 C +ATOM 917 C ASP A 58 59.907 -74.902 5.841 1.00 9.12 C +ATOM 918 O ASP A 58 60.137 -73.707 6.028 1.00 8.61 O +ATOM 919 CB ASP A 58 61.782 -76.080 4.682 1.00 8.41 C +ATOM 920 CG ASP A 58 63.044 -76.909 4.899 1.00 11.50 C +ATOM 921 OD1 ASP A 58 63.623 -76.802 5.967 1.00 10.05 O +ATOM 922 OD2 ASP A 58 63.410 -77.643 3.995 1.00 11.70 O +ATOM 923 H ASP A 58 60.567 -78.010 5.803 1.00 0.00 H +ATOM 924 HA ASP A 58 61.696 -75.609 6.766 1.00 0.00 H +ATOM 925 HB2 ASP A 58 61.157 -76.558 3.944 1.00 0.00 H +ATOM 926 HB3 ASP A 58 62.058 -75.102 4.318 1.00 0.00 H +ATOM 927 N TYR A 59 58.700 -75.360 5.493 1.00 7.97 N +ATOM 928 CA TYR A 59 57.562 -74.452 5.310 1.00 8.45 C +ATOM 929 C TYR A 59 56.652 -74.437 6.535 1.00 10.98 C +ATOM 930 O TYR A 59 55.525 -73.945 6.471 1.00 12.95 O +ATOM 931 CB TYR A 59 56.731 -74.857 4.098 1.00 7.94 C +ATOM 932 CG TYR A 59 57.550 -74.662 2.850 1.00 6.91 C +ATOM 933 CD1 TYR A 59 57.646 -73.399 2.255 1.00 4.59 C +ATOM 934 CD2 TYR A 59 58.218 -75.753 2.291 1.00 6.98 C +ATOM 935 CE1 TYR A 59 58.413 -73.231 1.096 1.00 5.39 C +ATOM 936 CE2 TYR A 59 58.981 -75.588 1.138 1.00 6.52 C +ATOM 937 CZ TYR A 59 59.081 -74.328 0.536 1.00 6.76 C +ATOM 938 OH TYR A 59 59.839 -74.167 -0.606 1.00 7.63 O +ATOM 939 H TYR A 59 58.570 -76.324 5.366 1.00 0.00 H +ATOM 940 HA TYR A 59 57.932 -73.446 5.170 1.00 0.00 H +ATOM 941 HB2 TYR A 59 56.443 -75.896 4.174 1.00 0.00 H +ATOM 942 HB3 TYR A 59 55.849 -74.237 4.057 1.00 0.00 H +ATOM 943 HD1 TYR A 59 57.129 -72.555 2.689 1.00 0.00 H +ATOM 944 HD2 TYR A 59 58.143 -76.727 2.753 1.00 0.00 H +ATOM 945 HE1 TYR A 59 58.489 -72.258 0.634 1.00 0.00 H +ATOM 946 HE2 TYR A 59 59.485 -76.432 0.711 1.00 0.00 H +ATOM 947 HH TYR A 59 59.619 -73.316 -0.991 1.00 0.00 H +ATOM 948 N ASN A 60 57.146 -74.969 7.654 1.00 12.38 N +ATOM 949 CA ASN A 60 56.396 -75.018 8.903 1.00 13.94 C +ATOM 950 C ASN A 60 54.994 -75.592 8.708 1.00 14.16 C +ATOM 951 O ASN A 60 54.036 -75.131 9.329 1.00 14.26 O +ATOM 952 CB ASN A 60 56.303 -73.623 9.524 1.00 19.23 C +ATOM 953 CG ASN A 60 57.672 -73.189 10.039 1.00 22.65 C +ATOM 954 OD1 ASN A 60 58.530 -74.029 10.307 1.00 25.45 O +ATOM 955 ND2 ASN A 60 57.931 -71.917 10.190 1.00 24.09 N +ATOM 956 H ASN A 60 58.046 -75.340 7.642 1.00 0.00 H +ATOM 957 HA ASN A 60 56.934 -75.661 9.584 1.00 0.00 H +ATOM 958 HB2 ASN A 60 55.962 -72.921 8.777 1.00 0.00 H +ATOM 959 HB3 ASN A 60 55.602 -73.641 10.345 1.00 0.00 H +ATOM 960 HD21 ASN A 60 57.248 -71.249 9.973 1.00 0.00 H +ATOM 961 HD22 ASN A 60 58.808 -71.632 10.522 1.00 0.00 H +ATOM 962 N ILE A 61 54.883 -76.617 7.868 1.00 11.08 N +ATOM 963 CA ILE A 61 53.591 -77.263 7.635 1.00 11.78 C +ATOM 964 C ILE A 61 53.341 -78.247 8.777 1.00 13.74 C +ATOM 965 O ILE A 61 54.183 -79.097 9.065 1.00 14.60 O +ATOM 966 CB ILE A 61 53.605 -77.942 6.257 1.00 11.80 C +ATOM 967 CG1 ILE A 61 53.685 -76.853 5.186 1.00 11.56 C +ATOM 968 CG2 ILE A 61 52.328 -78.757 6.048 1.00 13.29 C +ATOM 969 CD1 ILE A 61 53.941 -77.472 3.810 1.00 11.42 C +ATOM 970 H ILE A 61 55.685 -76.965 7.424 1.00 0.00 H +ATOM 971 HA ILE A 61 52.814 -76.510 7.659 1.00 0.00 H +ATOM 972 HB ILE A 61 54.468 -78.588 6.185 1.00 0.00 H +ATOM 973 HG12 ILE A 61 52.753 -76.307 5.163 1.00 0.00 H +ATOM 974 HG13 ILE A 61 54.489 -76.174 5.427 1.00 0.00 H +ATOM 975 HG21 ILE A 61 52.364 -79.241 5.082 1.00 0.00 H +ATOM 976 HG22 ILE A 61 51.480 -78.096 6.085 1.00 0.00 H +ATOM 977 HG23 ILE A 61 52.239 -79.506 6.821 1.00 0.00 H +ATOM 978 HD11 ILE A 61 54.971 -77.793 3.745 1.00 0.00 H +ATOM 979 HD12 ILE A 61 53.744 -76.738 3.042 1.00 0.00 H +ATOM 980 HD13 ILE A 61 53.290 -78.323 3.669 1.00 0.00 H +ATOM 981 N GLN A 62 52.198 -78.096 9.465 1.00 13.97 N +ATOM 982 CA GLN A 62 51.862 -78.937 10.623 1.00 15.52 C +ATOM 983 C GLN A 62 50.760 -79.951 10.304 1.00 13.94 C +ATOM 984 O GLN A 62 50.130 -79.901 9.247 1.00 12.15 O +ATOM 985 CB GLN A 62 51.409 -78.026 11.764 1.00 19.53 C +ATOM 986 CG GLN A 62 52.607 -77.236 12.296 1.00 26.38 C +ATOM 987 CD GLN A 62 52.162 -76.318 13.429 1.00 30.61 C +ATOM 988 OE1 GLN A 62 51.013 -75.876 13.456 1.00 33.23 O +ATOM 989 NE2 GLN A 62 53.007 -76.001 14.371 1.00 32.71 N +ATOM 990 H GLN A 62 51.583 -77.379 9.209 1.00 0.00 H +ATOM 991 HA GLN A 62 52.748 -79.478 10.920 1.00 0.00 H +ATOM 992 HB2 GLN A 62 50.659 -77.340 11.398 1.00 0.00 H +ATOM 993 HB3 GLN A 62 50.992 -78.624 12.560 1.00 0.00 H +ATOM 994 HG2 GLN A 62 53.353 -77.925 12.665 1.00 0.00 H +ATOM 995 HG3 GLN A 62 53.029 -76.643 11.499 1.00 0.00 H +ATOM 996 HE21 GLN A 62 53.922 -76.351 14.348 1.00 0.00 H +ATOM 997 HE22 GLN A 62 52.727 -75.412 15.103 1.00 0.00 H +ATOM 998 N LYS A 63 50.570 -80.889 11.233 1.00 11.73 N +ATOM 999 CA LYS A 63 49.569 -81.933 11.027 1.00 11.97 C +ATOM 1000 C LYS A 63 48.202 -81.353 10.662 1.00 10.41 C +ATOM 1001 O LYS A 63 47.781 -80.321 11.185 1.00 9.59 O +ATOM 1002 CB LYS A 63 49.402 -82.839 12.250 1.00 13.73 C +ATOM 1003 CG LYS A 63 48.985 -81.993 13.453 1.00 16.98 C +ATOM 1004 CD LYS A 63 49.060 -82.843 14.723 1.00 20.19 C +ATOM 1005 CE LYS A 63 48.423 -82.082 15.887 1.00 23.42 C +ATOM 1006 NZ LYS A 63 48.301 -82.988 17.064 1.00 25.97 N +ATOM 1007 H LYS A 63 51.133 -80.895 12.032 1.00 0.00 H +ATOM 1008 HA LYS A 63 49.903 -82.560 10.211 1.00 0.00 H +ATOM 1009 HB2 LYS A 63 48.641 -83.578 12.047 1.00 0.00 H +ATOM 1010 HB3 LYS A 63 50.337 -83.334 12.471 1.00 0.00 H +ATOM 1011 HG2 LYS A 63 49.650 -81.146 13.546 1.00 0.00 H +ATOM 1012 HG3 LYS A 63 47.973 -81.643 13.315 1.00 0.00 H +ATOM 1013 HD2 LYS A 63 48.530 -83.771 14.566 1.00 0.00 H +ATOM 1014 HD3 LYS A 63 50.093 -83.053 14.956 1.00 0.00 H +ATOM 1015 HE2 LYS A 63 49.044 -81.237 16.147 1.00 0.00 H +ATOM 1016 HE3 LYS A 63 47.442 -81.733 15.598 1.00 0.00 H +ATOM 1017 HZ1 LYS A 63 48.001 -82.441 17.895 1.00 0.00 H +ATOM 1018 HZ2 LYS A 63 49.223 -83.433 17.254 1.00 0.00 H +ATOM 1019 HZ3 LYS A 63 47.596 -83.725 16.863 1.00 0.00 H +ATOM 1020 N GLU A 64 47.535 -82.036 9.737 1.00 10.04 N +ATOM 1021 CA GLU A 64 46.220 -81.637 9.235 1.00 10.94 C +ATOM 1022 C GLU A 64 46.278 -80.342 8.433 1.00 9.74 C +ATOM 1023 O GLU A 64 45.259 -79.674 8.256 1.00 9.42 O +ATOM 1024 CB GLU A 64 45.142 -81.491 10.321 1.00 18.31 C +ATOM 1025 CG GLU A 64 44.960 -82.820 11.074 1.00 24.16 C +ATOM 1026 CD GLU A 64 44.758 -83.986 10.110 1.00 29.00 C +ATOM 1027 OE1 GLU A 64 45.747 -84.587 9.722 1.00 31.72 O +ATOM 1028 OE2 GLU A 64 43.617 -84.269 9.785 1.00 32.61 O +ATOM 1029 H GLU A 64 47.950 -82.842 9.362 1.00 0.00 H +ATOM 1030 HA GLU A 64 45.889 -82.366 8.514 1.00 0.00 H +ATOM 1031 HB2 GLU A 64 45.442 -80.729 11.028 1.00 0.00 H +ATOM 1032 HB3 GLU A 64 44.212 -81.209 9.852 1.00 0.00 H +ATOM 1033 HG2 GLU A 64 45.832 -83.004 11.684 1.00 0.00 H +ATOM 1034 HG3 GLU A 64 44.104 -82.755 11.730 1.00 0.00 H +ATOM 1035 N SER A 65 47.441 -80.026 7.885 1.00 6.85 N +ATOM 1036 CA SER A 65 47.584 -78.857 7.029 1.00 6.90 C +ATOM 1037 C SER A 65 47.006 -79.194 5.663 1.00 4.72 C +ATOM 1038 O SER A 65 47.032 -80.349 5.237 1.00 3.91 O +ATOM 1039 CB SER A 65 49.054 -78.479 6.899 1.00 7.28 C +ATOM 1040 OG SER A 65 49.510 -77.912 8.120 1.00 10.56 O +ATOM 1041 H SER A 65 48.208 -80.616 8.040 1.00 0.00 H +ATOM 1042 HA SER A 65 47.035 -78.021 7.437 1.00 0.00 H +ATOM 1043 HB2 SER A 65 49.630 -79.364 6.686 1.00 0.00 H +ATOM 1044 HB3 SER A 65 49.170 -77.774 6.086 1.00 0.00 H +ATOM 1045 HG SER A 65 49.390 -78.565 8.814 1.00 0.00 H +ATOM 1046 N THR A 66 46.485 -78.177 4.970 1.00 4.48 N +ATOM 1047 CA THR A 66 45.904 -78.366 3.641 1.00 3.80 C +ATOM 1048 C THR A 66 46.789 -77.706 2.584 1.00 4.60 C +ATOM 1049 O THR A 66 47.089 -76.515 2.656 1.00 5.33 O +ATOM 1050 CB THR A 66 44.504 -77.750 3.582 1.00 2.85 C +ATOM 1051 OG1 THR A 66 43.672 -78.376 4.548 1.00 2.15 O +ATOM 1052 CG2 THR A 66 43.909 -77.953 2.187 1.00 3.40 C +ATOM 1053 H THR A 66 46.496 -77.278 5.356 1.00 0.00 H +ATOM 1054 HA THR A 66 45.832 -79.426 3.415 1.00 0.00 H +ATOM 1055 HB THR A 66 44.569 -76.692 3.789 1.00 0.00 H +ATOM 1056 HG1 THR A 66 44.126 -78.349 5.393 1.00 0.00 H +ATOM 1057 HG21 THR A 66 42.848 -77.755 2.217 1.00 0.00 H +ATOM 1058 HG22 THR A 66 44.077 -78.972 1.869 1.00 0.00 H +ATOM 1059 HG23 THR A 66 44.382 -77.276 1.492 1.00 0.00 H +ATOM 1060 N LEU A 67 47.167 -78.499 1.586 1.00 4.17 N +ATOM 1061 CA LEU A 67 47.983 -78.034 0.466 1.00 3.85 C +ATOM 1062 C LEU A 67 47.064 -77.877 -0.739 1.00 3.80 C +ATOM 1063 O LEU A 67 46.001 -78.494 -0.813 1.00 5.54 O +ATOM 1064 CB LEU A 67 49.079 -79.077 0.160 1.00 7.18 C +ATOM 1065 CG LEU A 67 50.360 -78.761 0.932 1.00 9.67 C +ATOM 1066 CD1 LEU A 67 50.082 -78.750 2.437 1.00 8.12 C +ATOM 1067 CD2 LEU A 67 51.423 -79.819 0.614 1.00 11.66 C +ATOM 1068 H LEU A 67 46.861 -79.428 1.576 1.00 0.00 H +ATOM 1069 HA LEU A 67 48.426 -77.077 0.705 1.00 0.00 H +ATOM 1070 HB2 LEU A 67 48.726 -80.052 0.455 1.00 0.00 H +ATOM 1071 HB3 LEU A 67 49.298 -79.083 -0.899 1.00 0.00 H +ATOM 1072 HG LEU A 67 50.718 -77.801 0.622 1.00 0.00 H +ATOM 1073 HD11 LEU A 67 51.002 -78.558 2.970 1.00 0.00 H +ATOM 1074 HD12 LEU A 67 49.686 -79.709 2.737 1.00 0.00 H +ATOM 1075 HD13 LEU A 67 49.368 -77.978 2.667 1.00 0.00 H +ATOM 1076 HD21 LEU A 67 50.972 -80.799 0.617 1.00 0.00 H +ATOM 1077 HD22 LEU A 67 52.207 -79.780 1.357 1.00 0.00 H +ATOM 1078 HD23 LEU A 67 51.845 -79.620 -0.361 1.00 0.00 H +ATOM 1079 N HIS A 68 47.493 -77.046 -1.693 1.00 2.94 N +ATOM 1080 CA HIS A 68 46.730 -76.804 -2.915 1.00 4.17 C +ATOM 1081 C HIS A 68 47.534 -77.297 -4.114 1.00 5.32 C +ATOM 1082 O HIS A 68 48.719 -76.985 -4.248 1.00 7.70 O +ATOM 1083 CB HIS A 68 46.448 -75.307 -3.064 1.00 5.57 C +ATOM 1084 CG HIS A 68 45.499 -74.862 -1.986 1.00 9.95 C +ATOM 1085 ND1 HIS A 68 45.943 -74.404 -0.756 1.00 13.74 N +ATOM 1086 CD2 HIS A 68 44.128 -74.793 -1.940 1.00 12.79 C +ATOM 1087 CE1 HIS A 68 44.859 -74.082 -0.027 1.00 14.75 C +ATOM 1088 NE2 HIS A 68 43.726 -74.300 -0.702 1.00 16.30 N +ATOM 1089 H HIS A 68 48.348 -76.586 -1.581 1.00 0.00 H +ATOM 1090 HA HIS A 68 45.794 -77.345 -2.870 1.00 0.00 H +ATOM 1091 HB2 HIS A 68 47.375 -74.759 -2.973 1.00 0.00 H +ATOM 1092 HB3 HIS A 68 46.015 -75.116 -4.034 1.00 0.00 H +ATOM 1093 HD1 HIS A 68 46.877 -74.331 -0.468 1.00 0.00 H +ATOM 1094 HD2 HIS A 68 43.463 -75.075 -2.743 1.00 0.00 H +ATOM 1095 HE1 HIS A 68 44.899 -73.695 0.980 1.00 0.00 H +ATOM 1096 N LEU A 69 46.884 -78.069 -4.984 1.00 5.29 N +ATOM 1097 CA LEU A 69 47.535 -78.613 -6.179 1.00 3.97 C +ATOM 1098 C LEU A 69 47.060 -77.843 -7.410 1.00 5.07 C +ATOM 1099 O LEU A 69 45.860 -77.652 -7.604 1.00 4.34 O +ATOM 1100 CB LEU A 69 47.164 -80.101 -6.339 1.00 6.08 C +ATOM 1101 CG LEU A 69 47.818 -80.731 -7.578 1.00 7.37 C +ATOM 1102 CD1 LEU A 69 49.317 -80.926 -7.353 1.00 6.87 C +ATOM 1103 CD2 LEU A 69 47.170 -82.093 -7.846 1.00 9.96 C +ATOM 1104 H LEU A 69 45.944 -78.282 -4.820 1.00 0.00 H +ATOM 1105 HA LEU A 69 48.606 -78.509 -6.098 1.00 0.00 H +ATOM 1106 HB2 LEU A 69 47.483 -80.638 -5.459 1.00 0.00 H +ATOM 1107 HB3 LEU A 69 46.091 -80.185 -6.428 1.00 0.00 H +ATOM 1108 HG LEU A 69 47.666 -80.095 -8.429 1.00 0.00 H +ATOM 1109 HD11 LEU A 69 49.706 -81.583 -8.111 1.00 0.00 H +ATOM 1110 HD12 LEU A 69 49.484 -81.366 -6.382 1.00 0.00 H +ATOM 1111 HD13 LEU A 69 49.821 -79.974 -7.413 1.00 0.00 H +ATOM 1112 HD21 LEU A 69 47.372 -82.757 -7.019 1.00 0.00 H +ATOM 1113 HD22 LEU A 69 47.578 -82.514 -8.753 1.00 0.00 H +ATOM 1114 HD23 LEU A 69 46.103 -81.969 -7.956 1.00 0.00 H +ATOM 1115 N VAL A 70 48.013 -77.414 -8.260 1.00 4.29 N +ATOM 1116 CA VAL A 70 47.733 -76.683 -9.496 1.00 6.26 C +ATOM 1117 C VAL A 70 48.315 -77.484 -10.655 1.00 9.22 C +ATOM 1118 O VAL A 70 49.438 -77.979 -10.593 1.00 9.36 O +ATOM 1119 CB VAL A 70 48.377 -75.291 -9.414 1.00 8.69 C +ATOM 1120 CG1 VAL A 70 48.673 -74.714 -10.809 1.00 9.76 C +ATOM 1121 CG2 VAL A 70 47.459 -74.329 -8.677 1.00 8.54 C +ATOM 1122 H VAL A 70 48.944 -77.606 -8.058 1.00 0.00 H +ATOM 1123 HA VAL A 70 46.672 -76.599 -9.629 1.00 0.00 H +ATOM 1124 HB VAL A 70 49.275 -75.384 -8.846 1.00 0.00 H +ATOM 1125 HG11 VAL A 70 49.485 -75.257 -11.266 1.00 0.00 H +ATOM 1126 HG12 VAL A 70 48.945 -73.673 -10.717 1.00 0.00 H +ATOM 1127 HG13 VAL A 70 47.791 -74.801 -11.427 1.00 0.00 H +ATOM 1128 HG21 VAL A 70 46.566 -74.165 -9.257 1.00 0.00 H +ATOM 1129 HG22 VAL A 70 47.981 -73.392 -8.537 1.00 0.00 H +ATOM 1130 HG23 VAL A 70 47.203 -74.746 -7.717 1.00 0.00 H +ATOM 1131 N LEU A 71 47.527 -77.593 -11.708 1.00 12.71 N +ATOM 1132 CA LEU A 71 47.930 -78.321 -12.913 1.00 16.06 C +ATOM 1133 C LEU A 71 48.406 -77.346 -13.985 1.00 18.09 C +ATOM 1134 O LEU A 71 47.722 -76.372 -14.298 1.00 19.26 O +ATOM 1135 CB LEU A 71 46.746 -79.128 -13.452 1.00 17.10 C +ATOM 1136 CG LEU A 71 46.270 -80.133 -12.394 1.00 19.37 C +ATOM 1137 CD1 LEU A 71 44.976 -80.795 -12.878 1.00 17.51 C +ATOM 1138 CD2 LEU A 71 47.347 -81.211 -12.160 1.00 19.57 C +ATOM 1139 H LEU A 71 46.654 -77.160 -11.679 1.00 0.00 H +ATOM 1140 HA LEU A 71 48.738 -78.999 -12.675 1.00 0.00 H +ATOM 1141 HB2 LEU A 71 45.937 -78.453 -13.693 1.00 0.00 H +ATOM 1142 HB3 LEU A 71 47.047 -79.658 -14.343 1.00 0.00 H +ATOM 1143 HG LEU A 71 46.077 -79.610 -11.468 1.00 0.00 H +ATOM 1144 HD11 LEU A 71 44.166 -80.083 -12.826 1.00 0.00 H +ATOM 1145 HD12 LEU A 71 44.749 -81.644 -12.250 1.00 0.00 H +ATOM 1146 HD13 LEU A 71 45.100 -81.126 -13.899 1.00 0.00 H +ATOM 1147 HD21 LEU A 71 48.072 -80.845 -11.447 1.00 0.00 H +ATOM 1148 HD22 LEU A 71 47.844 -81.443 -13.090 1.00 0.00 H +ATOM 1149 HD23 LEU A 71 46.887 -82.107 -11.768 1.00 0.00 H +ATOM 1150 N ARG A 72 49.580 -77.617 -14.552 1.00 21.47 N +ATOM 1151 CA ARG A 72 50.142 -76.761 -15.598 1.00 25.83 C +ATOM 1152 C ARG A 72 50.005 -77.440 -16.958 1.00 27.74 C +ATOM 1153 O ARG A 72 50.982 -77.944 -17.512 1.00 30.65 O +ATOM 1154 CB ARG A 72 51.618 -76.502 -15.301 1.00 28.49 C +ATOM 1155 CG ARG A 72 52.161 -75.466 -16.284 1.00 31.79 C +ATOM 1156 CD ARG A 72 53.635 -75.212 -15.980 1.00 34.05 C +ATOM 1157 NE ARG A 72 54.129 -74.087 -16.766 1.00 35.08 N +ATOM 1158 CZ ARG A 72 55.290 -73.506 -16.479 1.00 34.67 C +ATOM 1159 NH1 ARG A 72 56.313 -74.231 -16.118 1.00 35.02 N +ATOM 1160 NH2 ARG A 72 55.406 -72.209 -16.560 1.00 34.97 N +ATOM 1161 H ARG A 72 50.078 -78.410 -14.264 1.00 0.00 H +ATOM 1162 HA ARG A 72 49.622 -75.815 -15.620 1.00 0.00 H +ATOM 1163 HB2 ARG A 72 51.722 -76.132 -14.291 1.00 0.00 H +ATOM 1164 HB3 ARG A 72 52.173 -77.422 -15.407 1.00 0.00 H +ATOM 1165 HG2 ARG A 72 52.057 -75.837 -17.293 1.00 0.00 H +ATOM 1166 HG3 ARG A 72 51.609 -74.544 -16.179 1.00 0.00 H +ATOM 1167 HD2 ARG A 72 53.747 -74.989 -14.930 1.00 0.00 H +ATOM 1168 HD3 ARG A 72 54.205 -76.098 -16.219 1.00 0.00 H +ATOM 1169 HE ARG A 72 53.596 -73.754 -17.517 1.00 0.00 H +ATOM 1170 HH11 ARG A 72 56.224 -75.225 -16.057 1.00 0.00 H +ATOM 1171 HH12 ARG A 72 57.185 -73.793 -15.903 1.00 0.00 H +ATOM 1172 HH21 ARG A 72 54.622 -71.653 -16.837 1.00 0.00 H +ATOM 1173 HH22 ARG A 72 56.278 -71.770 -16.344 1.00 0.00 H +ATOM 1174 N LEU A 73 48.779 -77.455 -17.491 0.45 28.93 N +ATOM 1175 CA LEU A 73 48.510 -78.083 -18.790 0.45 30.76 C +ATOM 1176 C LEU A 73 47.838 -77.086 -19.729 0.45 32.18 C +ATOM 1177 O LEU A 73 47.247 -77.455 -20.743 0.45 32.31 O +ATOM 1178 CB LEU A 73 47.610 -79.314 -18.595 0.45 30.53 C +ATOM 1179 CG LEU A 73 47.722 -80.264 -19.810 0.45 30.16 C +ATOM 1180 CD1 LEU A 73 48.897 -81.230 -19.614 0.45 29.57 C +ATOM 1181 CD2 LEU A 73 46.430 -81.078 -19.954 0.45 29.11 C +ATOM 1182 H LEU A 73 48.040 -77.041 -16.999 1.00 0.00 H +ATOM 1183 HA LEU A 73 49.439 -78.390 -19.237 1.00 0.00 H +ATOM 1184 HB2 LEU A 73 47.911 -79.834 -17.696 1.00 0.00 H +ATOM 1185 HB3 LEU A 73 46.584 -78.987 -18.486 1.00 0.00 H +ATOM 1186 HG LEU A 73 47.884 -79.690 -20.710 1.00 0.00 H +ATOM 1187 HD11 LEU A 73 48.933 -81.925 -20.441 1.00 0.00 H +ATOM 1188 HD12 LEU A 73 48.764 -81.777 -18.692 1.00 0.00 H +ATOM 1189 HD13 LEU A 73 49.821 -80.673 -19.573 1.00 0.00 H +ATOM 1190 HD21 LEU A 73 46.589 -81.886 -20.652 1.00 0.00 H +ATOM 1191 HD22 LEU A 73 45.640 -80.437 -20.318 1.00 0.00 H +ATOM 1192 HD23 LEU A 73 46.150 -81.482 -18.992 1.00 0.00 H +ATOM 1193 N ARG A 74 47.937 -75.819 -19.368 0.45 33.82 N +ATOM 1194 CA ARG A 74 47.346 -74.733 -20.153 0.45 35.33 C +ATOM 1195 C ARG A 74 48.152 -73.449 -19.978 0.45 36.22 C +ATOM 1196 O ARG A 74 48.896 -73.299 -19.009 0.45 36.70 O +ATOM 1197 CB ARG A 74 45.896 -74.486 -19.705 0.45 36.91 C +ATOM 1198 CG ARG A 74 44.997 -75.652 -20.134 0.45 38.62 C +ATOM 1199 CD ARG A 74 43.561 -75.386 -19.678 0.45 39.75 C +ATOM 1200 NE ARG A 74 43.507 -75.276 -18.223 0.45 41.13 N +ATOM 1201 CZ ARG A 74 43.425 -76.362 -17.457 0.45 41.91 C +ATOM 1202 NH1 ARG A 74 42.305 -77.028 -17.386 0.45 41.93 N +ATOM 1203 NH2 ARG A 74 44.466 -76.766 -16.782 0.45 42.75 N +ATOM 1204 H ARG A 74 48.425 -75.606 -18.548 1.00 0.00 H +ATOM 1205 HA ARG A 74 47.346 -75.008 -21.198 1.00 0.00 H +ATOM 1206 HB2 ARG A 74 45.868 -74.392 -18.629 1.00 0.00 H +ATOM 1207 HB3 ARG A 74 45.534 -73.572 -20.152 1.00 0.00 H +ATOM 1208 HG2 ARG A 74 45.021 -75.749 -21.209 1.00 0.00 H +ATOM 1209 HG3 ARG A 74 45.344 -76.565 -19.682 1.00 0.00 H +ATOM 1210 HD2 ARG A 74 43.212 -74.464 -20.117 1.00 0.00 H +ATOM 1211 HD3 ARG A 74 42.926 -76.199 -20.004 1.00 0.00 H +ATOM 1212 HE ARG A 74 43.530 -74.390 -17.804 1.00 0.00 H +ATOM 1213 HH11 ARG A 74 41.507 -76.723 -17.907 1.00 0.00 H +ATOM 1214 HH12 ARG A 74 42.244 -77.844 -16.812 1.00 0.00 H +ATOM 1215 HH21 ARG A 74 45.326 -76.260 -16.840 1.00 0.00 H +ATOM 1216 HH22 ARG A 74 44.403 -77.583 -16.209 1.00 0.00 H +ATOM 1217 N GLY A 75 47.996 -72.524 -20.919 0.25 36.31 N +ATOM 1218 CA GLY A 75 48.711 -71.253 -20.856 0.25 36.07 C +ATOM 1219 C GLY A 75 48.336 -70.471 -19.604 0.25 36.16 C +ATOM 1220 O GLY A 75 49.201 -69.924 -18.919 0.25 36.26 O +ATOM 1221 H GLY A 75 47.387 -72.697 -21.668 1.00 0.00 H +ATOM 1222 HA2 GLY A 75 49.775 -71.446 -20.849 1.00 0.00 H +ATOM 1223 HA3 GLY A 75 48.464 -70.664 -21.726 1.00 0.00 H +ATOM 1224 N GLY A 76 47.041 -70.419 -19.312 0.25 36.05 N +ATOM 1225 CA GLY A 76 46.562 -69.696 -18.140 0.25 36.19 C +ATOM 1226 C GLY A 76 45.064 -69.904 -17.948 0.25 36.20 C +ATOM 1227 O GLY A 76 44.388 -70.141 -18.935 1.00 0.00 O +ATOM 1228 OXT GLY A 76 44.615 -69.821 -16.817 1.00 0.00 O +ATOM 1229 H GLY A 76 46.397 -70.872 -19.896 1.00 0.00 H +ATOM 1230 HA2 GLY A 76 47.087 -70.052 -17.265 1.00 0.00 H +ATOM 1231 HA3 GLY A 76 46.758 -68.642 -18.268 1.00 0.00 H +TER 1232 GLY A 76 +ENDMDL +MODEL 9 +ATOM 1 N MET A 1 55.070 -87.882 9.224 1.00 9.67 N +ATOM 2 CA MET A 1 53.685 -87.417 9.516 1.00 10.38 C +ATOM 3 C MET A 1 52.823 -87.562 8.269 1.00 9.62 C +ATOM 4 O MET A 1 53.330 -87.557 7.147 1.00 9.62 O +ATOM 5 CB MET A 1 53.722 -85.953 9.962 1.00 13.77 C +ATOM 6 CG MET A 1 54.376 -85.095 8.879 1.00 16.29 C +ATOM 7 SD MET A 1 54.661 -83.429 9.532 1.00 17.17 S +ATOM 8 CE MET A 1 54.358 -82.517 7.998 1.00 16.11 C +ATOM 9 H1 MET A 1 55.134 -88.181 8.231 1.00 0.00 H +ATOM 10 H2 MET A 1 55.303 -88.684 9.845 1.00 0.00 H +ATOM 11 H3 MET A 1 55.740 -87.106 9.394 1.00 0.00 H +ATOM 12 HA MET A 1 53.266 -88.021 10.308 1.00 0.00 H +ATOM 13 HB2 MET A 1 52.714 -85.605 10.136 1.00 0.00 H +ATOM 14 HB3 MET A 1 54.291 -85.870 10.874 1.00 0.00 H +ATOM 15 HG2 MET A 1 55.321 -85.535 8.595 1.00 0.00 H +ATOM 16 HG3 MET A 1 53.730 -85.039 8.016 1.00 0.00 H +ATOM 17 HE1 MET A 1 55.067 -82.835 7.246 1.00 0.00 H +ATOM 18 HE2 MET A 1 54.475 -81.460 8.177 1.00 0.00 H +ATOM 19 HE3 MET A 1 53.351 -82.714 7.658 1.00 0.00 H +ATOM 20 N GLN A 2 51.516 -87.697 8.473 1.00 9.27 N +ATOM 21 CA GLN A 2 50.577 -87.852 7.362 1.00 9.07 C +ATOM 22 C GLN A 2 49.916 -86.521 7.030 1.00 8.72 C +ATOM 23 O GLN A 2 49.541 -85.752 7.918 1.00 8.22 O +ATOM 24 CB GLN A 2 49.494 -88.866 7.738 1.00 14.46 C +ATOM 25 CG GLN A 2 50.103 -90.267 7.802 1.00 17.01 C +ATOM 26 CD GLN A 2 49.052 -91.271 8.264 1.00 20.10 C +ATOM 27 OE1 GLN A 2 48.126 -90.910 8.990 1.00 21.89 O +ATOM 28 NE2 GLN A 2 49.141 -92.516 7.886 1.00 19.49 N +ATOM 29 H GLN A 2 51.181 -87.706 9.394 1.00 0.00 H +ATOM 30 HA GLN A 2 51.111 -88.225 6.499 1.00 0.00 H +ATOM 31 HB2 GLN A 2 49.081 -88.608 8.703 1.00 0.00 H +ATOM 32 HB3 GLN A 2 48.711 -88.850 6.995 1.00 0.00 H +ATOM 33 HG2 GLN A 2 50.457 -90.546 6.820 1.00 0.00 H +ATOM 34 HG3 GLN A 2 50.930 -90.269 8.496 1.00 0.00 H +ATOM 35 HE21 GLN A 2 49.881 -92.801 7.309 1.00 0.00 H +ATOM 36 HE22 GLN A 2 48.469 -93.166 8.178 1.00 0.00 H +ATOM 37 N ILE A 3 49.748 -86.281 5.726 1.00 5.87 N +ATOM 38 CA ILE A 3 49.097 -85.072 5.231 1.00 5.07 C +ATOM 39 C ILE A 3 48.022 -85.465 4.217 1.00 4.01 C +ATOM 40 O ILE A 3 47.979 -86.608 3.759 1.00 4.61 O +ATOM 41 CB ILE A 3 50.119 -84.104 4.616 1.00 6.55 C +ATOM 42 CG1 ILE A 3 50.799 -84.714 3.385 1.00 4.72 C +ATOM 43 CG2 ILE A 3 51.188 -83.768 5.662 1.00 5.58 C +ATOM 44 CD1 ILE A 3 51.524 -83.604 2.623 1.00 10.83 C +ATOM 45 H ILE A 3 50.043 -86.949 5.076 1.00 0.00 H +ATOM 46 HA ILE A 3 48.606 -84.565 6.052 1.00 0.00 H +ATOM 47 HB ILE A 3 49.607 -83.194 4.336 1.00 0.00 H +ATOM 48 HG12 ILE A 3 51.511 -85.464 3.698 1.00 0.00 H +ATOM 49 HG13 ILE A 3 50.063 -85.163 2.738 1.00 0.00 H +ATOM 50 HG21 ILE A 3 51.981 -83.201 5.198 1.00 0.00 H +ATOM 51 HG22 ILE A 3 51.592 -84.682 6.072 1.00 0.00 H +ATOM 52 HG23 ILE A 3 50.744 -83.184 6.456 1.00 0.00 H +ATOM 53 HD11 ILE A 3 51.979 -84.012 1.734 1.00 0.00 H +ATOM 54 HD12 ILE A 3 52.286 -83.173 3.255 1.00 0.00 H +ATOM 55 HD13 ILE A 3 50.814 -82.838 2.347 1.00 0.00 H +ATOM 56 N PHE A 4 47.160 -84.505 3.865 1.00 4.55 N +ATOM 57 CA PHE A 4 46.087 -84.763 2.892 1.00 4.68 C +ATOM 58 C PHE A 4 46.148 -83.780 1.727 1.00 5.30 C +ATOM 59 O PHE A 4 46.349 -82.592 1.928 1.00 5.58 O +ATOM 60 CB PHE A 4 44.729 -84.623 3.580 1.00 4.83 C +ATOM 61 CG PHE A 4 44.604 -85.649 4.679 1.00 7.97 C +ATOM 62 CD1 PHE A 4 44.169 -86.944 4.376 1.00 6.69 C +ATOM 63 CD2 PHE A 4 44.917 -85.307 6.000 1.00 8.34 C +ATOM 64 CE1 PHE A 4 44.047 -87.898 5.393 1.00 9.10 C +ATOM 65 CE2 PHE A 4 44.796 -86.262 7.018 1.00 10.61 C +ATOM 66 CZ PHE A 4 44.361 -87.557 6.714 1.00 8.90 C +ATOM 67 H PHE A 4 47.261 -83.607 4.228 1.00 0.00 H +ATOM 68 HA PHE A 4 46.179 -85.768 2.508 1.00 0.00 H +ATOM 69 HB2 PHE A 4 44.638 -83.634 3.999 1.00 0.00 H +ATOM 70 HB3 PHE A 4 43.944 -84.772 2.860 1.00 0.00 H +ATOM 71 HD1 PHE A 4 43.927 -87.207 3.357 1.00 0.00 H +ATOM 72 HD2 PHE A 4 45.253 -84.308 6.234 1.00 0.00 H +ATOM 73 HE1 PHE A 4 43.711 -88.897 5.159 1.00 0.00 H +ATOM 74 HE2 PHE A 4 45.037 -85.999 8.037 1.00 0.00 H +ATOM 75 HZ PHE A 4 44.266 -88.293 7.499 1.00 0.00 H +ATOM 76 N VAL A 5 45.922 -84.280 0.506 1.00 4.44 N +ATOM 77 CA VAL A 5 45.897 -83.421 -0.687 1.00 3.87 C +ATOM 78 C VAL A 5 44.535 -83.570 -1.360 1.00 4.93 C +ATOM 79 O VAL A 5 44.135 -84.675 -1.717 1.00 6.84 O +ATOM 80 CB VAL A 5 46.996 -83.809 -1.684 1.00 2.99 C +ATOM 81 CG1 VAL A 5 46.969 -82.824 -2.862 1.00 5.28 C +ATOM 82 CG2 VAL A 5 48.369 -83.728 -1.004 1.00 9.13 C +ATOM 83 H VAL A 5 45.731 -85.234 0.404 1.00 0.00 H +ATOM 84 HA VAL A 5 46.040 -82.387 -0.397 1.00 0.00 H +ATOM 85 HB VAL A 5 46.822 -84.813 -2.044 1.00 0.00 H +ATOM 86 HG11 VAL A 5 46.062 -82.967 -3.433 1.00 0.00 H +ATOM 87 HG12 VAL A 5 47.824 -82.997 -3.499 1.00 0.00 H +ATOM 88 HG13 VAL A 5 47.000 -81.812 -2.486 1.00 0.00 H +ATOM 89 HG21 VAL A 5 48.312 -84.176 -0.024 1.00 0.00 H +ATOM 90 HG22 VAL A 5 48.667 -82.691 -0.907 1.00 0.00 H +ATOM 91 HG23 VAL A 5 49.097 -84.256 -1.600 1.00 0.00 H +ATOM 92 N LYS A 6 43.833 -82.455 -1.559 1.00 6.04 N +ATOM 93 CA LYS A 6 42.523 -82.494 -2.223 1.00 6.12 C +ATOM 94 C LYS A 6 42.655 -82.089 -3.690 1.00 6.57 C +ATOM 95 O LYS A 6 43.430 -81.194 -4.032 1.00 5.76 O +ATOM 96 CB LYS A 6 41.518 -81.564 -1.515 1.00 7.45 C +ATOM 97 CG LYS A 6 40.793 -82.331 -0.401 1.00 11.12 C +ATOM 98 CD LYS A 6 39.802 -81.403 0.291 1.00 14.54 C +ATOM 99 CE LYS A 6 39.064 -82.169 1.391 1.00 18.84 C +ATOM 100 NZ LYS A 6 38.150 -81.241 2.115 1.00 20.55 N +ATOM 101 H LYS A 6 44.206 -81.595 -1.277 1.00 0.00 H +ATOM 102 HA LYS A 6 42.142 -83.505 -2.193 1.00 0.00 H +ATOM 103 HB2 LYS A 6 42.051 -80.730 -1.081 1.00 0.00 H +ATOM 104 HB3 LYS A 6 40.798 -81.197 -2.234 1.00 0.00 H +ATOM 105 HG2 LYS A 6 40.261 -83.166 -0.832 1.00 0.00 H +ATOM 106 HG3 LYS A 6 41.509 -82.691 0.322 1.00 0.00 H +ATOM 107 HD2 LYS A 6 40.336 -80.572 0.725 1.00 0.00 H +ATOM 108 HD3 LYS A 6 39.092 -81.039 -0.434 1.00 0.00 H +ATOM 109 HE2 LYS A 6 38.489 -82.969 0.948 1.00 0.00 H +ATOM 110 HE3 LYS A 6 39.781 -82.582 2.084 1.00 0.00 H +ATOM 111 HZ1 LYS A 6 38.218 -80.292 1.698 1.00 0.00 H +ATOM 112 HZ2 LYS A 6 38.423 -81.201 3.119 1.00 0.00 H +ATOM 113 HZ3 LYS A 6 37.172 -81.584 2.034 1.00 0.00 H +ATOM 114 N THR A 7 41.877 -82.756 -4.557 1.00 7.41 N +ATOM 115 CA THR A 7 41.895 -82.460 -5.989 1.00 7.48 C +ATOM 116 C THR A 7 40.680 -81.625 -6.387 1.00 8.75 C +ATOM 117 O THR A 7 39.711 -81.483 -5.641 1.00 8.58 O +ATOM 118 CB THR A 7 41.898 -83.749 -6.810 1.00 9.61 C +ATOM 119 OG1 THR A 7 40.634 -84.386 -6.709 1.00 11.78 O +ATOM 120 CG2 THR A 7 42.996 -84.696 -6.320 1.00 9.17 C +ATOM 121 H THR A 7 41.277 -83.450 -4.223 1.00 0.00 H +ATOM 122 HA THR A 7 42.796 -81.904 -6.212 1.00 0.00 H +ATOM 123 HB THR A 7 42.105 -83.510 -7.844 1.00 0.00 H +ATOM 124 HG1 THR A 7 40.377 -84.388 -5.784 1.00 0.00 H +ATOM 125 HG21 THR A 7 43.905 -84.137 -6.151 1.00 0.00 H +ATOM 126 HG22 THR A 7 43.174 -85.456 -7.065 1.00 0.00 H +ATOM 127 HG23 THR A 7 42.683 -85.161 -5.397 1.00 0.00 H +ATOM 128 N LEU A 8 40.781 -81.089 -7.576 1.00 9.84 N +ATOM 129 CA LEU A 8 39.715 -80.252 -8.126 1.00 14.15 C +ATOM 130 C LEU A 8 38.427 -81.046 -8.328 1.00 17.37 C +ATOM 131 O LEU A 8 37.353 -80.457 -8.456 1.00 17.01 O +ATOM 132 CB LEU A 8 40.143 -79.661 -9.473 1.00 16.63 C +ATOM 133 CG LEU A 8 41.410 -78.821 -9.300 1.00 18.88 C +ATOM 134 CD1 LEU A 8 41.843 -78.273 -10.664 1.00 19.31 C +ATOM 135 CD2 LEU A 8 41.155 -77.651 -8.329 1.00 18.59 C +ATOM 136 H LEU A 8 41.611 -81.245 -8.111 1.00 0.00 H +ATOM 137 HA LEU A 8 39.515 -79.447 -7.440 1.00 0.00 H +ATOM 138 HB2 LEU A 8 40.336 -80.462 -10.171 1.00 0.00 H +ATOM 139 HB3 LEU A 8 39.350 -79.035 -9.856 1.00 0.00 H +ATOM 140 HG LEU A 8 42.188 -79.452 -8.907 1.00 0.00 H +ATOM 141 HD11 LEU A 8 42.702 -77.630 -10.537 1.00 0.00 H +ATOM 142 HD12 LEU A 8 41.032 -77.708 -11.098 1.00 0.00 H +ATOM 143 HD13 LEU A 8 42.101 -79.094 -11.317 1.00 0.00 H +ATOM 144 HD21 LEU A 8 41.845 -76.845 -8.537 1.00 0.00 H +ATOM 145 HD22 LEU A 8 41.302 -77.988 -7.314 1.00 0.00 H +ATOM 146 HD23 LEU A 8 40.141 -77.293 -8.446 1.00 0.00 H +ATOM 147 N THR A 9 38.524 -82.379 -8.378 1.00 18.33 N +ATOM 148 CA THR A 9 37.332 -83.210 -8.593 1.00 19.24 C +ATOM 149 C THR A 9 36.713 -83.680 -7.278 1.00 19.48 C +ATOM 150 O THR A 9 35.722 -84.410 -7.277 1.00 23.14 O +ATOM 151 CB THR A 9 37.641 -84.396 -9.511 1.00 18.97 C +ATOM 152 OG1 THR A 9 38.536 -85.278 -8.849 1.00 20.24 O +ATOM 153 CG2 THR A 9 38.284 -83.896 -10.804 1.00 19.70 C +ATOM 154 H THR A 9 39.399 -82.807 -8.279 1.00 0.00 H +ATOM 155 HA THR A 9 36.571 -82.598 -9.058 1.00 0.00 H +ATOM 156 HB THR A 9 36.727 -84.922 -9.741 1.00 0.00 H +ATOM 157 HG1 THR A 9 38.048 -85.734 -8.160 1.00 0.00 H +ATOM 158 HG21 THR A 9 37.665 -83.124 -11.238 1.00 0.00 H +ATOM 159 HG22 THR A 9 38.377 -84.717 -11.500 1.00 0.00 H +ATOM 160 HG23 THR A 9 39.262 -83.494 -10.588 1.00 0.00 H +ATOM 161 N GLY A 10 37.270 -83.217 -6.159 1.00 19.43 N +ATOM 162 CA GLY A 10 36.725 -83.557 -4.843 1.00 18.74 C +ATOM 163 C GLY A 10 37.339 -84.815 -4.233 1.00 17.62 C +ATOM 164 O GLY A 10 36.815 -85.368 -3.266 1.00 19.74 O +ATOM 165 H GLY A 10 38.036 -82.608 -6.218 1.00 0.00 H +ATOM 166 HA2 GLY A 10 36.908 -82.734 -4.168 1.00 0.00 H +ATOM 167 HA3 GLY A 10 35.657 -83.700 -4.934 1.00 0.00 H +ATOM 168 N LYS A 11 38.456 -85.256 -4.803 1.00 13.56 N +ATOM 169 CA LYS A 11 39.123 -86.453 -4.286 1.00 11.91 C +ATOM 170 C LYS A 11 40.144 -86.061 -3.221 1.00 10.18 C +ATOM 171 O LYS A 11 40.809 -85.039 -3.361 1.00 9.10 O +ATOM 172 CB LYS A 11 39.855 -87.191 -5.410 1.00 13.43 C +ATOM 173 CG LYS A 11 40.327 -88.559 -4.914 1.00 16.69 C +ATOM 174 CD LYS A 11 41.056 -89.286 -6.047 1.00 17.92 C +ATOM 175 CE LYS A 11 41.456 -90.688 -5.584 1.00 20.81 C +ATOM 176 NZ LYS A 11 40.230 -91.514 -5.386 1.00 21.93 N +ATOM 177 H LYS A 11 38.850 -84.772 -5.560 1.00 0.00 H +ATOM 178 HA LYS A 11 38.375 -87.115 -3.870 1.00 0.00 H +ATOM 179 HB2 LYS A 11 39.192 -87.313 -6.254 1.00 0.00 H +ATOM 180 HB3 LYS A 11 40.710 -86.609 -5.720 1.00 0.00 H +ATOM 181 HG2 LYS A 11 40.999 -88.427 -4.078 1.00 0.00 H +ATOM 182 HG3 LYS A 11 39.476 -89.145 -4.604 1.00 0.00 H +ATOM 183 HD2 LYS A 11 40.403 -89.361 -6.904 1.00 0.00 H +ATOM 184 HD3 LYS A 11 41.943 -88.732 -6.318 1.00 0.00 H +ATOM 185 HE2 LYS A 11 42.084 -91.149 -6.332 1.00 0.00 H +ATOM 186 HE3 LYS A 11 41.998 -90.618 -4.652 1.00 0.00 H +ATOM 187 HZ1 LYS A 11 40.247 -91.940 -4.439 1.00 0.00 H +ATOM 188 HZ2 LYS A 11 40.200 -92.266 -6.105 1.00 0.00 H +ATOM 189 HZ3 LYS A 11 39.387 -90.912 -5.478 1.00 0.00 H +ATOM 190 N THR A 12 40.296 -86.880 -2.174 1.00 9.63 N +ATOM 191 CA THR A 12 41.289 -86.582 -1.125 1.00 9.85 C +ATOM 192 C THR A 12 42.336 -87.694 -1.105 1.00 11.66 C +ATOM 193 O THR A 12 41.990 -88.870 -0.998 1.00 12.33 O +ATOM 194 CB THR A 12 40.616 -86.471 0.249 1.00 10.85 C +ATOM 195 OG1 THR A 12 39.652 -85.427 0.216 1.00 10.91 O +ATOM 196 CG2 THR A 12 41.681 -86.137 1.299 1.00 9.63 C +ATOM 197 H THR A 12 39.758 -87.696 -2.115 1.00 0.00 H +ATOM 198 HA THR A 12 41.778 -85.642 -1.354 1.00 0.00 H +ATOM 199 HB THR A 12 40.139 -87.405 0.500 1.00 0.00 H +ATOM 200 HG1 THR A 12 39.618 -85.082 -0.679 1.00 0.00 H +ATOM 201 HG21 THR A 12 42.228 -85.257 0.993 1.00 0.00 H +ATOM 202 HG22 THR A 12 42.363 -86.967 1.399 1.00 0.00 H +ATOM 203 HG23 THR A 12 41.203 -85.949 2.250 1.00 0.00 H +ATOM 204 N ILE A 13 43.618 -87.323 -1.182 1.00 10.42 N +ATOM 205 CA ILE A 13 44.703 -88.313 -1.143 1.00 11.84 C +ATOM 206 C ILE A 13 45.484 -88.173 0.161 1.00 10.55 C +ATOM 207 O ILE A 13 45.775 -87.063 0.603 1.00 11.92 O +ATOM 208 CB ILE A 13 45.692 -88.129 -2.313 1.00 14.86 C +ATOM 209 CG1 ILE A 13 44.924 -87.730 -3.574 1.00 14.87 C +ATOM 210 CG2 ILE A 13 46.443 -89.440 -2.568 1.00 17.08 C +ATOM 211 CD1 ILE A 13 45.875 -87.688 -4.773 1.00 16.46 C +ATOM 212 H ILE A 13 43.839 -86.371 -1.259 1.00 0.00 H +ATOM 213 HA ILE A 13 44.284 -89.310 -1.178 1.00 0.00 H +ATOM 214 HB ILE A 13 46.406 -87.353 -2.071 1.00 0.00 H +ATOM 215 HG12 ILE A 13 44.139 -88.447 -3.761 1.00 0.00 H +ATOM 216 HG13 ILE A 13 44.491 -86.750 -3.432 1.00 0.00 H +ATOM 217 HG21 ILE A 13 45.788 -90.140 -3.066 1.00 0.00 H +ATOM 218 HG22 ILE A 13 46.766 -89.858 -1.627 1.00 0.00 H +ATOM 219 HG23 ILE A 13 47.304 -89.247 -3.191 1.00 0.00 H +ATOM 220 HD11 ILE A 13 45.385 -87.204 -5.605 1.00 0.00 H +ATOM 221 HD12 ILE A 13 46.149 -88.696 -5.052 1.00 0.00 H +ATOM 222 HD13 ILE A 13 46.764 -87.136 -4.507 1.00 0.00 H +ATOM 223 N THR A 14 45.842 -89.311 0.761 1.00 9.39 N +ATOM 224 CA THR A 14 46.615 -89.305 2.003 1.00 9.63 C +ATOM 225 C THR A 14 48.059 -89.661 1.676 1.00 11.20 C +ATOM 226 O THR A 14 48.313 -90.628 0.959 1.00 11.63 O +ATOM 227 CB THR A 14 46.043 -90.324 2.992 1.00 10.38 C +ATOM 228 OG1 THR A 14 44.689 -89.998 3.275 1.00 16.30 O +ATOM 229 CG2 THR A 14 46.853 -90.290 4.289 1.00 11.66 C +ATOM 230 H THR A 14 45.598 -90.167 0.369 1.00 0.00 H +ATOM 231 HA THR A 14 46.584 -88.319 2.449 1.00 0.00 H +ATOM 232 HB THR A 14 46.099 -91.313 2.565 1.00 0.00 H +ATOM 233 HG1 THR A 14 44.145 -90.348 2.565 1.00 0.00 H +ATOM 234 HG21 THR A 14 46.391 -90.939 5.019 1.00 0.00 H +ATOM 235 HG22 THR A 14 46.878 -89.280 4.671 1.00 0.00 H +ATOM 236 HG23 THR A 14 47.860 -90.626 4.095 1.00 0.00 H +ATOM 237 N LEU A 15 49.006 -88.872 2.187 1.00 8.29 N +ATOM 238 CA LEU A 15 50.428 -89.114 1.919 1.00 9.03 C +ATOM 239 C LEU A 15 51.215 -89.189 3.220 1.00 8.59 C +ATOM 240 O LEU A 15 50.890 -88.504 4.187 1.00 7.79 O +ATOM 241 CB LEU A 15 50.988 -87.968 1.070 1.00 11.08 C +ATOM 242 CG LEU A 15 50.229 -87.872 -0.261 1.00 15.79 C +ATOM 243 CD1 LEU A 15 50.749 -86.664 -1.046 1.00 15.88 C +ATOM 244 CD2 LEU A 15 50.439 -89.153 -1.088 1.00 15.27 C +ATOM 245 H LEU A 15 48.749 -88.112 2.749 1.00 0.00 H +ATOM 246 HA LEU A 15 50.544 -90.039 1.373 1.00 0.00 H +ATOM 247 HB2 LEU A 15 50.883 -87.040 1.610 1.00 0.00 H +ATOM 248 HB3 LEU A 15 52.034 -88.149 0.870 1.00 0.00 H +ATOM 249 HG LEU A 15 49.175 -87.739 -0.060 1.00 0.00 H +ATOM 250 HD11 LEU A 15 50.805 -85.806 -0.392 1.00 0.00 H +ATOM 251 HD12 LEU A 15 50.076 -86.450 -1.863 1.00 0.00 H +ATOM 252 HD13 LEU A 15 51.731 -86.884 -1.437 1.00 0.00 H +ATOM 253 HD21 LEU A 15 51.438 -89.533 -0.928 1.00 0.00 H +ATOM 254 HD22 LEU A 15 50.303 -88.937 -2.139 1.00 0.00 H +ATOM 255 HD23 LEU A 15 49.719 -89.897 -0.785 1.00 0.00 H +ATOM 256 N GLU A 16 52.294 -89.969 3.217 1.00 11.04 N +ATOM 257 CA GLU A 16 53.173 -90.059 4.384 1.00 11.50 C +ATOM 258 C GLU A 16 54.396 -89.213 4.061 1.00 10.13 C +ATOM 259 O GLU A 16 55.059 -89.436 3.048 1.00 9.83 O +ATOM 260 CB GLU A 16 53.574 -91.511 4.658 1.00 17.22 C +ATOM 261 CG GLU A 16 54.492 -91.570 5.883 1.00 23.33 C +ATOM 262 CD GLU A 16 54.894 -93.014 6.161 1.00 26.99 C +ATOM 263 OE1 GLU A 16 54.331 -93.896 5.534 1.00 28.86 O +ATOM 264 OE2 GLU A 16 55.759 -93.217 6.996 1.00 28.90 O +ATOM 265 H GLU A 16 52.532 -90.451 2.395 1.00 0.00 H +ATOM 266 HA GLU A 16 52.668 -89.640 5.246 1.00 0.00 H +ATOM 267 HB2 GLU A 16 52.687 -92.099 4.845 1.00 0.00 H +ATOM 268 HB3 GLU A 16 54.096 -91.909 3.801 1.00 0.00 H +ATOM 269 HG2 GLU A 16 55.378 -90.981 5.696 1.00 0.00 H +ATOM 270 HG3 GLU A 16 53.972 -91.173 6.741 1.00 0.00 H +ATOM 271 N VAL A 17 54.682 -88.219 4.901 1.00 8.99 N +ATOM 272 CA VAL A 17 55.816 -87.327 4.660 1.00 8.85 C +ATOM 273 C VAL A 17 56.557 -86.995 5.947 1.00 8.04 C +ATOM 274 O VAL A 17 56.061 -87.217 7.052 1.00 8.99 O +ATOM 275 CB VAL A 17 55.318 -86.018 4.046 1.00 9.78 C +ATOM 276 CG1 VAL A 17 54.636 -86.286 2.704 1.00 12.05 C +ATOM 277 CG2 VAL A 17 54.325 -85.364 5.010 1.00 10.54 C +ATOM 278 H VAL A 17 54.124 -88.082 5.695 1.00 0.00 H +ATOM 279 HA VAL A 17 56.505 -87.791 3.967 1.00 0.00 H +ATOM 280 HB VAL A 17 56.157 -85.355 3.893 1.00 0.00 H +ATOM 281 HG11 VAL A 17 53.808 -86.964 2.850 1.00 0.00 H +ATOM 282 HG12 VAL A 17 55.347 -86.727 2.021 1.00 0.00 H +ATOM 283 HG13 VAL A 17 54.271 -85.356 2.294 1.00 0.00 H +ATOM 284 HG21 VAL A 17 53.584 -86.090 5.310 1.00 0.00 H +ATOM 285 HG22 VAL A 17 53.839 -84.535 4.518 1.00 0.00 H +ATOM 286 HG23 VAL A 17 54.853 -85.007 5.882 1.00 0.00 H +ATOM 287 N GLU A 18 57.734 -86.403 5.770 1.00 7.29 N +ATOM 288 CA GLU A 18 58.562 -85.956 6.890 1.00 7.08 C +ATOM 289 C GLU A 18 58.698 -84.434 6.772 1.00 6.45 C +ATOM 290 O GLU A 18 58.635 -83.915 5.658 1.00 5.28 O +ATOM 291 CB GLU A 18 59.943 -86.616 6.829 1.00 10.28 C +ATOM 292 CG GLU A 18 59.812 -88.121 7.079 1.00 12.65 C +ATOM 293 CD GLU A 18 59.611 -88.389 8.566 1.00 14.15 C +ATOM 294 OE1 GLU A 18 58.471 -88.381 9.000 1.00 14.33 O +ATOM 295 OE2 GLU A 18 60.600 -88.599 9.249 1.00 18.17 O +ATOM 296 H GLU A 18 58.041 -86.227 4.852 1.00 0.00 H +ATOM 297 HA GLU A 18 58.068 -86.215 7.810 1.00 0.00 H +ATOM 298 HB2 GLU A 18 60.379 -86.453 5.854 1.00 0.00 H +ATOM 299 HB3 GLU A 18 60.582 -86.177 7.581 1.00 0.00 H +ATOM 300 HG2 GLU A 18 58.966 -88.504 6.528 1.00 0.00 H +ATOM 301 HG3 GLU A 18 60.711 -88.617 6.746 1.00 0.00 H +ATOM 302 N PRO A 19 58.860 -83.684 7.843 1.00 7.24 N +ATOM 303 CA PRO A 19 58.968 -82.208 7.718 1.00 7.07 C +ATOM 304 C PRO A 19 60.128 -81.761 6.828 1.00 6.65 C +ATOM 305 O PRO A 19 60.103 -80.661 6.273 1.00 6.37 O +ATOM 306 CB PRO A 19 59.131 -81.682 9.160 1.00 7.61 C +ATOM 307 CG PRO A 19 58.666 -82.817 10.027 1.00 8.16 C +ATOM 308 CD PRO A 19 58.957 -84.110 9.250 1.00 7.49 C +ATOM 309 HA PRO A 19 58.041 -81.820 7.317 1.00 0.00 H +ATOM 310 HB2 PRO A 19 60.169 -81.450 9.368 1.00 0.00 H +ATOM 311 HB3 PRO A 19 58.511 -80.811 9.325 1.00 0.00 H +ATOM 312 HG2 PRO A 19 59.186 -82.825 10.976 1.00 0.00 H +ATOM 313 HG3 PRO A 19 57.600 -82.740 10.193 1.00 0.00 H +ATOM 314 HD2 PRO A 19 59.955 -84.479 9.449 1.00 0.00 H +ATOM 315 HD3 PRO A 19 58.211 -84.851 9.467 1.00 0.00 H +ATOM 316 N SER A 20 61.149 -82.608 6.709 1.00 6.80 N +ATOM 317 CA SER A 20 62.319 -82.277 5.898 1.00 6.28 C +ATOM 318 C SER A 20 62.113 -82.622 4.428 1.00 8.45 C +ATOM 319 O SER A 20 62.995 -82.372 3.606 1.00 7.26 O +ATOM 320 CB SER A 20 63.549 -83.015 6.424 1.00 8.57 C +ATOM 321 OG SER A 20 63.241 -84.393 6.586 1.00 11.13 O +ATOM 322 H SER A 20 61.121 -83.465 7.183 1.00 0.00 H +ATOM 323 HA SER A 20 62.504 -81.215 5.974 1.00 0.00 H +ATOM 324 HB2 SER A 20 64.358 -82.912 5.720 1.00 0.00 H +ATOM 325 HB3 SER A 20 63.844 -82.583 7.370 1.00 0.00 H +ATOM 326 HG SER A 20 62.300 -84.507 6.432 1.00 0.00 H +ATOM 327 N ASP A 21 60.950 -83.165 4.078 1.00 7.50 N +ATOM 328 CA ASP A 21 60.682 -83.487 2.683 1.00 7.70 C +ATOM 329 C ASP A 21 60.488 -82.183 1.929 1.00 7.08 C +ATOM 330 O ASP A 21 59.876 -81.229 2.428 1.00 8.11 O +ATOM 331 CB ASP A 21 59.420 -84.351 2.571 1.00 11.00 C +ATOM 332 CG ASP A 21 59.730 -85.800 2.946 1.00 15.32 C +ATOM 333 OD1 ASP A 21 60.899 -86.122 3.084 1.00 18.03 O +ATOM 334 OD2 ASP A 21 58.792 -86.566 3.088 1.00 14.36 O +ATOM 335 H ASP A 21 60.247 -83.316 4.744 1.00 0.00 H +ATOM 336 HA ASP A 21 61.525 -84.025 2.274 1.00 0.00 H +ATOM 337 HB2 ASP A 21 58.665 -83.966 3.240 1.00 0.00 H +ATOM 338 HB3 ASP A 21 59.050 -84.315 1.557 1.00 0.00 H +ATOM 339 N THR A 22 60.995 -82.178 0.695 1.00 5.37 N +ATOM 340 CA THR A 22 60.864 -81.025 -0.178 1.00 6.01 C +ATOM 341 C THR A 22 59.541 -81.090 -0.927 1.00 8.01 C +ATOM 342 O THR A 22 58.974 -82.162 -1.111 1.00 8.11 O +ATOM 343 CB THR A 22 61.993 -80.978 -1.202 1.00 8.92 C +ATOM 344 OG1 THR A 22 61.935 -82.134 -2.023 1.00 10.22 O +ATOM 345 CG2 THR A 22 63.359 -80.901 -0.517 1.00 9.65 C +ATOM 346 H THR A 22 61.449 -82.979 0.359 1.00 0.00 H +ATOM 347 HA THR A 22 60.895 -80.130 0.407 1.00 0.00 H +ATOM 348 HB THR A 22 61.861 -80.098 -1.812 1.00 0.00 H +ATOM 349 HG1 THR A 22 61.010 -82.351 -2.165 1.00 0.00 H +ATOM 350 HG21 THR A 22 64.137 -81.093 -1.242 1.00 0.00 H +ATOM 351 HG22 THR A 22 63.410 -81.641 0.268 1.00 0.00 H +ATOM 352 HG23 THR A 22 63.496 -79.917 -0.094 1.00 0.00 H +ATOM 353 N ILE A 23 59.079 -79.935 -1.383 1.00 8.32 N +ATOM 354 CA ILE A 23 57.840 -79.859 -2.151 1.00 9.92 C +ATOM 355 C ILE A 23 57.983 -80.677 -3.439 1.00 10.01 C +ATOM 356 O ILE A 23 57.059 -81.388 -3.829 1.00 8.71 O +ATOM 357 CB ILE A 23 57.505 -78.388 -2.439 1.00 10.78 C +ATOM 358 CG1 ILE A 23 57.147 -77.651 -1.133 1.00 11.38 C +ATOM 359 CG2 ILE A 23 56.342 -78.295 -3.429 1.00 10.90 C +ATOM 360 CD1 ILE A 23 55.980 -78.330 -0.408 1.00 12.30 C +ATOM 361 H ILE A 23 59.592 -79.112 -1.207 1.00 0.00 H +ATOM 362 HA ILE A 23 57.037 -80.302 -1.588 1.00 0.00 H +ATOM 363 HB ILE A 23 58.367 -77.918 -2.869 1.00 0.00 H +ATOM 364 HG12 ILE A 23 58.015 -77.649 -0.495 1.00 0.00 H +ATOM 365 HG13 ILE A 23 56.873 -76.629 -1.352 1.00 0.00 H +ATOM 366 HG21 ILE A 23 56.675 -78.610 -4.407 1.00 0.00 H +ATOM 367 HG22 ILE A 23 55.992 -77.274 -3.479 1.00 0.00 H +ATOM 368 HG23 ILE A 23 55.538 -78.936 -3.099 1.00 0.00 H +ATOM 369 HD11 ILE A 23 55.297 -78.760 -1.124 1.00 0.00 H +ATOM 370 HD12 ILE A 23 55.457 -77.601 0.193 1.00 0.00 H +ATOM 371 HD13 ILE A 23 56.368 -79.105 0.229 1.00 0.00 H +ATOM 372 N GLU A 24 59.152 -80.607 -4.079 1.00 9.54 N +ATOM 373 CA GLU A 24 59.392 -81.393 -5.294 1.00 11.81 C +ATOM 374 C GLU A 24 59.250 -82.882 -4.968 1.00 11.14 C +ATOM 375 O GLU A 24 58.751 -83.658 -5.781 1.00 10.62 O +ATOM 376 CB GLU A 24 60.796 -81.098 -5.852 1.00 19.24 C +ATOM 377 CG GLU A 24 61.210 -82.169 -6.875 1.00 27.76 C +ATOM 378 CD GLU A 24 60.082 -82.424 -7.872 1.00 32.92 C +ATOM 379 OE1 GLU A 24 59.398 -81.475 -8.221 1.00 34.80 O +ATOM 380 OE2 GLU A 24 59.917 -83.565 -8.272 1.00 36.51 O +ATOM 381 H GLU A 24 59.870 -80.048 -3.714 1.00 0.00 H +ATOM 382 HA GLU A 24 58.650 -81.125 -6.031 1.00 0.00 H +ATOM 383 HB2 GLU A 24 60.792 -80.133 -6.332 1.00 0.00 H +ATOM 384 HB3 GLU A 24 61.508 -81.088 -5.040 1.00 0.00 H +ATOM 385 HG2 GLU A 24 62.083 -81.827 -7.413 1.00 0.00 H +ATOM 386 HG3 GLU A 24 61.446 -83.082 -6.350 1.00 0.00 H +ATOM 387 N ASN A 25 59.694 -83.268 -3.779 1.00 9.43 N +ATOM 388 CA ASN A 25 59.601 -84.668 -3.376 1.00 10.96 C +ATOM 389 C ASN A 25 58.133 -85.046 -3.195 1.00 9.68 C +ATOM 390 O ASN A 25 57.701 -86.111 -3.632 1.00 9.33 O +ATOM 391 CB ASN A 25 60.373 -84.906 -2.079 1.00 16.78 C +ATOM 392 CG ASN A 25 60.476 -86.401 -1.809 1.00 22.31 C +ATOM 393 OD1 ASN A 25 59.658 -87.179 -2.300 1.00 25.66 O +ATOM 394 ND2 ASN A 25 61.448 -86.854 -1.068 1.00 24.70 N +ATOM 395 H ASN A 25 60.090 -82.606 -3.165 1.00 0.00 H +ATOM 396 HA ASN A 25 60.020 -85.285 -4.157 1.00 0.00 H +ATOM 397 HB2 ASN A 25 61.365 -84.487 -2.170 1.00 0.00 H +ATOM 398 HB3 ASN A 25 59.855 -84.429 -1.261 1.00 0.00 H +ATOM 399 HD21 ASN A 25 62.105 -86.233 -0.692 1.00 0.00 H +ATOM 400 HD22 ASN A 25 61.520 -87.815 -0.887 1.00 0.00 H +ATOM 401 N VAL A 26 57.366 -84.158 -2.564 1.00 6.52 N +ATOM 402 CA VAL A 26 55.945 -84.412 -2.358 1.00 5.53 C +ATOM 403 C VAL A 26 55.255 -84.568 -3.712 1.00 4.42 C +ATOM 404 O VAL A 26 54.414 -85.455 -3.884 1.00 3.40 O +ATOM 405 CB VAL A 26 55.293 -83.288 -1.548 1.00 3.86 C +ATOM 406 CG1 VAL A 26 53.775 -83.483 -1.515 1.00 7.25 C +ATOM 407 CG2 VAL A 26 55.848 -83.294 -0.122 1.00 8.12 C +ATOM 408 H VAL A 26 57.761 -83.318 -2.248 1.00 0.00 H +ATOM 409 HA VAL A 26 55.817 -85.357 -1.853 1.00 0.00 H +ATOM 410 HB VAL A 26 55.517 -82.339 -2.015 1.00 0.00 H +ATOM 411 HG11 VAL A 26 53.360 -83.253 -2.485 1.00 0.00 H +ATOM 412 HG12 VAL A 26 53.343 -82.826 -0.774 1.00 0.00 H +ATOM 413 HG13 VAL A 26 53.549 -84.508 -1.261 1.00 0.00 H +ATOM 414 HG21 VAL A 26 56.920 -83.417 -0.153 1.00 0.00 H +ATOM 415 HG22 VAL A 26 55.408 -84.111 0.431 1.00 0.00 H +ATOM 416 HG23 VAL A 26 55.607 -82.361 0.362 1.00 0.00 H +ATOM 417 N LYS A 27 55.619 -83.723 -4.690 1.00 2.64 N +ATOM 418 CA LYS A 27 55.030 -83.813 -6.021 1.00 4.14 C +ATOM 419 C LYS A 27 55.326 -85.189 -6.609 1.00 5.58 C +ATOM 420 O LYS A 27 54.483 -85.790 -7.271 1.00 4.11 O +ATOM 421 CB LYS A 27 55.655 -82.796 -6.981 1.00 3.97 C +ATOM 422 CG LYS A 27 55.358 -81.331 -6.591 1.00 7.45 C +ATOM 423 CD LYS A 27 55.239 -80.496 -7.891 1.00 9.02 C +ATOM 424 CE LYS A 27 55.375 -78.980 -7.608 1.00 12.90 C +ATOM 425 NZ LYS A 27 56.184 -78.353 -8.692 1.00 15.47 N +ATOM 426 H LYS A 27 56.297 -83.040 -4.518 1.00 0.00 H +ATOM 427 HA LYS A 27 53.964 -83.658 -5.966 1.00 0.00 H +ATOM 428 HB2 LYS A 27 56.725 -82.945 -6.999 1.00 0.00 H +ATOM 429 HB3 LYS A 27 55.262 -82.991 -7.970 1.00 0.00 H +ATOM 430 HG2 LYS A 27 54.429 -81.236 -6.053 1.00 0.00 H +ATOM 431 HG3 LYS A 27 56.183 -80.903 -6.038 1.00 0.00 H +ATOM 432 HD2 LYS A 27 56.020 -80.794 -8.577 1.00 0.00 H +ATOM 433 HD3 LYS A 27 54.282 -80.691 -8.344 1.00 0.00 H +ATOM 434 HE2 LYS A 27 54.396 -78.523 -7.593 1.00 0.00 H +ATOM 435 HE3 LYS A 27 55.863 -78.811 -6.659 1.00 0.00 H +ATOM 436 HZ1 LYS A 27 56.235 -77.326 -8.538 1.00 0.00 H +ATOM 437 HZ2 LYS A 27 55.737 -78.544 -9.613 1.00 0.00 H +ATOM 438 HZ3 LYS A 27 57.144 -78.750 -8.683 1.00 0.00 H +ATOM 439 N ALA A 28 56.548 -85.666 -6.377 1.00 6.61 N +ATOM 440 CA ALA A 28 56.963 -86.959 -6.907 1.00 7.74 C +ATOM 441 C ALA A 28 56.108 -88.082 -6.330 1.00 9.17 C +ATOM 442 O ALA A 28 55.750 -89.022 -7.039 1.00 11.45 O +ATOM 443 CB ALA A 28 58.446 -87.209 -6.622 1.00 7.68 C +ATOM 444 H ALA A 28 57.183 -85.134 -5.855 1.00 0.00 H +ATOM 445 HA ALA A 28 56.820 -86.941 -7.978 1.00 0.00 H +ATOM 446 HB1 ALA A 28 58.704 -88.217 -6.915 1.00 0.00 H +ATOM 447 HB2 ALA A 28 58.637 -87.081 -5.567 1.00 0.00 H +ATOM 448 HB3 ALA A 28 59.045 -86.507 -7.184 1.00 0.00 H +ATOM 449 N LYS A 29 55.765 -87.976 -5.053 1.00 8.96 N +ATOM 450 CA LYS A 29 54.930 -88.991 -4.421 1.00 7.90 C +ATOM 451 C LYS A 29 53.540 -88.993 -5.059 1.00 6.92 C +ATOM 452 O LYS A 29 52.966 -90.049 -5.310 1.00 6.87 O +ATOM 453 CB LYS A 29 54.777 -88.719 -2.924 1.00 10.28 C +ATOM 454 CG LYS A 29 56.096 -88.967 -2.189 1.00 14.94 C +ATOM 455 CD LYS A 29 55.879 -88.679 -0.703 1.00 19.69 C +ATOM 456 CE LYS A 29 57.169 -88.909 0.090 1.00 22.63 C +ATOM 457 NZ LYS A 29 58.314 -88.307 -0.649 1.00 24.98 N +ATOM 458 H LYS A 29 56.060 -87.195 -4.536 1.00 0.00 H +ATOM 459 HA LYS A 29 55.381 -89.960 -4.568 1.00 0.00 H +ATOM 460 HB2 LYS A 29 54.476 -87.691 -2.777 1.00 0.00 H +ATOM 461 HB3 LYS A 29 54.017 -89.371 -2.520 1.00 0.00 H +ATOM 462 HG2 LYS A 29 56.399 -89.996 -2.324 1.00 0.00 H +ATOM 463 HG3 LYS A 29 56.858 -88.309 -2.577 1.00 0.00 H +ATOM 464 HD2 LYS A 29 55.563 -87.652 -0.582 1.00 0.00 H +ATOM 465 HD3 LYS A 29 55.109 -89.334 -0.324 1.00 0.00 H +ATOM 466 HE2 LYS A 29 57.063 -88.412 1.042 1.00 0.00 H +ATOM 467 HE3 LYS A 29 57.332 -89.972 0.200 1.00 0.00 H +ATOM 468 HZ1 LYS A 29 58.531 -88.886 -1.484 1.00 0.00 H +ATOM 469 HZ2 LYS A 29 59.147 -88.270 -0.026 1.00 0.00 H +ATOM 470 HZ3 LYS A 29 58.064 -87.345 -0.953 1.00 0.00 H +ATOM 471 N ILE A 30 53.022 -87.794 -5.364 1.00 4.57 N +ATOM 472 CA ILE A 30 51.717 -87.657 -6.017 1.00 5.58 C +ATOM 473 C ILE A 30 51.780 -88.271 -7.420 1.00 7.26 C +ATOM 474 O ILE A 30 50.837 -88.929 -7.848 1.00 9.46 O +ATOM 475 CB ILE A 30 51.299 -86.180 -6.063 1.00 5.36 C +ATOM 476 CG1 ILE A 30 50.975 -85.738 -4.627 1.00 2.94 C +ATOM 477 CG2 ILE A 30 50.057 -86.001 -6.956 1.00 2.78 C +ATOM 478 CD1 ILE A 30 50.474 -84.294 -4.608 1.00 2.00 C +ATOM 479 H ILE A 30 53.540 -86.986 -5.161 1.00 0.00 H +ATOM 480 HA ILE A 30 50.966 -88.208 -5.463 1.00 0.00 H +ATOM 481 HB ILE A 30 52.116 -85.589 -6.444 1.00 0.00 H +ATOM 482 HG12 ILE A 30 50.209 -86.382 -4.219 1.00 0.00 H +ATOM 483 HG13 ILE A 30 51.871 -85.813 -4.029 1.00 0.00 H +ATOM 484 HG21 ILE A 30 49.246 -86.595 -6.565 1.00 0.00 H +ATOM 485 HG22 ILE A 30 50.278 -86.315 -7.963 1.00 0.00 H +ATOM 486 HG23 ILE A 30 49.765 -84.962 -6.970 1.00 0.00 H +ATOM 487 HD11 ILE A 30 50.579 -83.891 -3.612 1.00 0.00 H +ATOM 488 HD12 ILE A 30 49.431 -84.273 -4.896 1.00 0.00 H +ATOM 489 HD13 ILE A 30 51.052 -83.701 -5.301 1.00 0.00 H +ATOM 490 N GLN A 31 52.886 -88.061 -8.131 1.00 7.06 N +ATOM 491 CA GLN A 31 53.034 -88.612 -9.482 1.00 8.67 C +ATOM 492 C GLN A 31 52.933 -90.131 -9.421 1.00 10.90 C +ATOM 493 O GLN A 31 52.292 -90.764 -10.260 1.00 9.63 O +ATOM 494 CB GLN A 31 54.413 -88.223 -10.032 1.00 9.12 C +ATOM 495 CG GLN A 31 54.621 -88.823 -11.429 1.00 10.76 C +ATOM 496 CD GLN A 31 55.991 -88.426 -11.968 1.00 13.78 C +ATOM 497 OE1 GLN A 31 56.353 -88.808 -13.081 1.00 14.48 O +ATOM 498 NE2 GLN A 31 56.783 -87.689 -11.238 1.00 14.76 N +ATOM 499 H GLN A 31 53.616 -87.527 -7.753 1.00 0.00 H +ATOM 500 HA GLN A 31 52.257 -88.217 -10.117 1.00 0.00 H +ATOM 501 HB2 GLN A 31 54.479 -87.147 -10.098 1.00 0.00 H +ATOM 502 HB3 GLN A 31 55.178 -88.590 -9.363 1.00 0.00 H +ATOM 503 HG2 GLN A 31 54.562 -89.900 -11.377 1.00 0.00 H +ATOM 504 HG3 GLN A 31 53.856 -88.454 -12.094 1.00 0.00 H +ATOM 505 HE21 GLN A 31 56.495 -87.393 -10.349 1.00 0.00 H +ATOM 506 HE22 GLN A 31 57.665 -87.432 -11.579 1.00 0.00 H +ATOM 507 N ASP A 32 53.602 -90.692 -8.441 1.00 10.93 N +ATOM 508 CA ASP A 32 53.615 -92.137 -8.288 1.00 14.01 C +ATOM 509 C ASP A 32 52.196 -92.668 -8.084 1.00 14.04 C +ATOM 510 O ASP A 32 51.840 -93.730 -8.593 1.00 13.39 O +ATOM 511 CB ASP A 32 54.460 -92.516 -7.071 1.00 18.01 C +ATOM 512 CG ASP A 32 55.934 -92.240 -7.347 1.00 24.33 C +ATOM 513 OD1 ASP A 32 56.293 -92.143 -8.509 1.00 26.29 O +ATOM 514 OD2 ASP A 32 56.683 -92.127 -6.390 1.00 25.17 O +ATOM 515 H ASP A 32 54.120 -90.121 -7.829 1.00 0.00 H +ATOM 516 HA ASP A 32 54.042 -92.588 -9.171 1.00 0.00 H +ATOM 517 HB2 ASP A 32 54.126 -91.930 -6.229 1.00 0.00 H +ATOM 518 HB3 ASP A 32 54.327 -93.569 -6.870 1.00 0.00 H +ATOM 519 N LYS A 33 51.408 -91.944 -7.289 1.00 14.22 N +ATOM 520 CA LYS A 33 50.046 -92.371 -6.965 1.00 14.00 C +ATOM 521 C LYS A 33 48.996 -92.035 -8.041 1.00 12.37 C +ATOM 522 O LYS A 33 48.067 -92.816 -8.247 1.00 12.17 O +ATOM 523 CB LYS A 33 49.587 -91.708 -5.667 1.00 18.62 C +ATOM 524 CG LYS A 33 50.536 -92.059 -4.499 1.00 24.00 C +ATOM 525 CD LYS A 33 49.726 -92.199 -3.208 1.00 27.61 C +ATOM 526 CE LYS A 33 50.655 -92.455 -2.015 1.00 27.64 C +ATOM 527 NZ LYS A 33 51.010 -93.901 -1.961 1.00 30.06 N +ATOM 528 H LYS A 33 51.763 -91.129 -6.877 1.00 0.00 H +ATOM 529 HA LYS A 33 50.041 -93.440 -6.837 1.00 0.00 H +ATOM 530 HB2 LYS A 33 49.572 -90.643 -5.846 1.00 0.00 H +ATOM 531 HB3 LYS A 33 48.586 -92.042 -5.440 1.00 0.00 H +ATOM 532 HG2 LYS A 33 51.049 -92.989 -4.702 1.00 0.00 H +ATOM 533 HG3 LYS A 33 51.258 -91.271 -4.375 1.00 0.00 H +ATOM 534 HD2 LYS A 33 49.165 -91.293 -3.040 1.00 0.00 H +ATOM 535 HD3 LYS A 33 49.044 -93.029 -3.315 1.00 0.00 H +ATOM 536 HE2 LYS A 33 51.557 -91.868 -2.117 1.00 0.00 H +ATOM 537 HE3 LYS A 33 50.143 -92.174 -1.106 1.00 0.00 H +ATOM 538 HZ1 LYS A 33 51.945 -94.012 -1.521 1.00 0.00 H +ATOM 539 HZ2 LYS A 33 51.032 -94.287 -2.927 1.00 0.00 H +ATOM 540 HZ3 LYS A 33 50.302 -94.412 -1.398 1.00 0.00 H +ATOM 541 N GLU A 34 49.071 -90.842 -8.649 1.00 10.11 N +ATOM 542 CA GLU A 34 48.027 -90.403 -9.604 1.00 10.07 C +ATOM 543 C GLU A 34 48.447 -90.319 -11.081 1.00 9.32 C +ATOM 544 O GLU A 34 47.593 -90.257 -11.966 1.00 11.61 O +ATOM 545 CB GLU A 34 47.516 -89.036 -9.125 1.00 14.77 C +ATOM 546 CG GLU A 34 46.820 -89.217 -7.769 1.00 18.75 C +ATOM 547 CD GLU A 34 45.506 -89.973 -7.939 1.00 22.28 C +ATOM 548 OE1 GLU A 34 44.999 -89.998 -9.049 1.00 21.95 O +ATOM 549 OE2 GLU A 34 45.028 -90.519 -6.958 1.00 25.19 O +ATOM 550 H GLU A 34 49.783 -90.216 -8.392 1.00 0.00 H +ATOM 551 HA GLU A 34 47.196 -91.089 -9.549 1.00 0.00 H +ATOM 552 HB2 GLU A 34 48.359 -88.367 -9.008 1.00 0.00 H +ATOM 553 HB3 GLU A 34 46.837 -88.637 -9.861 1.00 0.00 H +ATOM 554 HG2 GLU A 34 47.494 -89.801 -7.159 1.00 0.00 H +ATOM 555 HG3 GLU A 34 46.634 -88.252 -7.319 1.00 0.00 H +ATOM 556 N GLY A 35 49.748 -90.352 -11.347 1.00 7.22 N +ATOM 557 CA GLY A 35 50.239 -90.315 -12.731 1.00 6.29 C +ATOM 558 C GLY A 35 50.297 -88.896 -13.313 1.00 6.93 C +ATOM 559 O GLY A 35 50.483 -88.715 -14.516 1.00 7.41 O +ATOM 560 H GLY A 35 50.397 -90.422 -10.613 1.00 0.00 H +ATOM 561 HA2 GLY A 35 51.230 -90.740 -12.750 1.00 0.00 H +ATOM 562 HA3 GLY A 35 49.585 -90.908 -13.356 1.00 0.00 H +ATOM 563 N ILE A 36 50.135 -87.905 -12.452 1.00 5.86 N +ATOM 564 CA ILE A 36 50.168 -86.504 -12.890 1.00 6.07 C +ATOM 565 C ILE A 36 51.625 -86.004 -12.912 1.00 6.36 C +ATOM 566 O ILE A 36 52.259 -85.959 -11.858 1.00 6.18 O +ATOM 567 CB ILE A 36 49.369 -85.648 -11.900 1.00 7.47 C +ATOM 568 CG1 ILE A 36 47.958 -86.243 -11.686 1.00 8.52 C +ATOM 569 CG2 ILE A 36 49.238 -84.220 -12.454 1.00 7.36 C +ATOM 570 CD1 ILE A 36 47.414 -85.799 -10.323 1.00 9.49 C +ATOM 571 H ILE A 36 49.975 -88.110 -11.503 1.00 0.00 H +ATOM 572 HA ILE A 36 49.718 -86.418 -13.861 1.00 0.00 H +ATOM 573 HB ILE A 36 49.898 -85.620 -10.960 1.00 0.00 H +ATOM 574 HG12 ILE A 36 47.294 -85.900 -12.466 1.00 0.00 H +ATOM 575 HG13 ILE A 36 48.005 -87.320 -11.709 1.00 0.00 H +ATOM 576 HG21 ILE A 36 48.579 -84.227 -13.310 1.00 0.00 H +ATOM 577 HG22 ILE A 36 50.207 -83.851 -12.754 1.00 0.00 H +ATOM 578 HG23 ILE A 36 48.826 -83.576 -11.693 1.00 0.00 H +ATOM 579 HD11 ILE A 36 46.451 -86.258 -10.155 1.00 0.00 H +ATOM 580 HD12 ILE A 36 47.306 -84.724 -10.312 1.00 0.00 H +ATOM 581 HD13 ILE A 36 48.098 -86.101 -9.545 1.00 0.00 H +ATOM 582 N PRO A 37 52.188 -85.623 -14.050 1.00 8.65 N +ATOM 583 CA PRO A 37 53.601 -85.130 -14.082 1.00 9.18 C +ATOM 584 C PRO A 37 53.804 -83.890 -13.174 1.00 9.85 C +ATOM 585 O PRO A 37 52.978 -82.978 -13.188 1.00 8.51 O +ATOM 586 CB PRO A 37 53.866 -84.796 -15.563 1.00 11.42 C +ATOM 587 CG PRO A 37 52.794 -85.506 -16.332 1.00 9.27 C +ATOM 588 CD PRO A 37 51.586 -85.624 -15.398 1.00 8.33 C +ATOM 589 HA PRO A 37 54.234 -85.924 -13.756 1.00 0.00 H +ATOM 590 HB2 PRO A 37 53.799 -83.726 -15.726 1.00 0.00 H +ATOM 591 HB3 PRO A 37 54.840 -85.157 -15.862 1.00 0.00 H +ATOM 592 HG2 PRO A 37 52.533 -84.946 -17.222 1.00 0.00 H +ATOM 593 HG3 PRO A 37 53.130 -86.497 -16.609 1.00 0.00 H +ATOM 594 HD2 PRO A 37 50.919 -84.779 -15.512 1.00 0.00 H +ATOM 595 HD3 PRO A 37 51.071 -86.553 -15.581 1.00 0.00 H +ATOM 596 N PRO A 38 54.871 -83.838 -12.380 1.00 8.71 N +ATOM 597 CA PRO A 38 55.137 -82.681 -11.458 1.00 9.08 C +ATOM 598 C PRO A 38 55.043 -81.300 -12.125 1.00 9.28 C +ATOM 599 O PRO A 38 54.691 -80.327 -11.459 1.00 6.50 O +ATOM 600 CB PRO A 38 56.568 -82.922 -10.960 1.00 10.31 C +ATOM 601 CG PRO A 38 56.770 -84.394 -11.054 1.00 10.81 C +ATOM 602 CD PRO A 38 55.934 -84.866 -12.248 1.00 12.00 C +ATOM 603 HA PRO A 38 54.429 -82.695 -10.654 1.00 0.00 H +ATOM 604 HB2 PRO A 38 57.281 -82.404 -11.592 1.00 0.00 H +ATOM 605 HB3 PRO A 38 56.672 -82.594 -9.938 1.00 0.00 H +ATOM 606 HG2 PRO A 38 57.818 -84.622 -11.213 1.00 0.00 H +ATOM 607 HG3 PRO A 38 56.417 -84.876 -10.152 1.00 0.00 H +ATOM 608 HD2 PRO A 38 56.537 -84.907 -13.146 1.00 0.00 H +ATOM 609 HD3 PRO A 38 55.503 -85.827 -12.028 1.00 0.00 H +ATOM 610 N ASP A 39 55.374 -81.189 -13.402 1.00 11.20 N +ATOM 611 CA ASP A 39 55.329 -79.883 -14.060 1.00 14.96 C +ATOM 612 C ASP A 39 53.896 -79.404 -14.276 1.00 13.99 C +ATOM 613 O ASP A 39 53.668 -78.225 -14.548 1.00 13.75 O +ATOM 614 CB ASP A 39 56.095 -79.919 -15.387 1.00 24.16 C +ATOM 615 CG ASP A 39 57.594 -80.041 -15.129 1.00 31.06 C +ATOM 616 OD1 ASP A 39 58.016 -79.728 -14.028 1.00 35.55 O +ATOM 617 OD2 ASP A 39 58.299 -80.443 -16.040 1.00 34.22 O +ATOM 618 H ASP A 39 55.676 -81.982 -13.899 1.00 0.00 H +ATOM 619 HA ASP A 39 55.824 -79.183 -13.403 1.00 0.00 H +ATOM 620 HB2 ASP A 39 55.765 -80.767 -15.970 1.00 0.00 H +ATOM 621 HB3 ASP A 39 55.891 -78.990 -15.898 1.00 0.00 H +ATOM 622 N GLN A 40 52.929 -80.316 -14.167 1.00 11.60 N +ATOM 623 CA GLN A 40 51.520 -79.956 -14.367 1.00 10.76 C +ATOM 624 C GLN A 40 50.800 -79.752 -13.035 1.00 8.01 C +ATOM 625 O GLN A 40 49.597 -79.490 -13.007 1.00 8.96 O +ATOM 626 CB GLN A 40 50.798 -81.043 -15.168 1.00 11.14 C +ATOM 627 CG GLN A 40 51.306 -81.035 -16.607 1.00 14.85 C +ATOM 628 CD GLN A 40 50.588 -82.105 -17.424 1.00 16.11 C +ATOM 629 OE1 GLN A 40 49.684 -82.770 -16.919 1.00 20.52 O +ATOM 630 NE2 GLN A 40 50.948 -82.322 -18.660 1.00 18.16 N +ATOM 631 H GLN A 40 53.161 -81.239 -13.940 1.00 0.00 H +ATOM 632 HA GLN A 40 51.470 -79.026 -14.918 1.00 0.00 H +ATOM 633 HB2 GLN A 40 50.988 -82.004 -14.713 1.00 0.00 H +ATOM 634 HB3 GLN A 40 49.736 -80.849 -15.166 1.00 0.00 H +ATOM 635 HG2 GLN A 40 51.116 -80.058 -17.023 1.00 0.00 H +ATOM 636 HG3 GLN A 40 52.368 -81.228 -16.623 1.00 0.00 H +ATOM 637 HE21 GLN A 40 51.675 -81.799 -19.057 1.00 0.00 H +ATOM 638 HE22 GLN A 40 50.493 -83.009 -19.190 1.00 0.00 H +ATOM 639 N GLN A 41 51.530 -79.907 -11.933 1.00 6.52 N +ATOM 640 CA GLN A 41 50.938 -79.774 -10.596 1.00 3.87 C +ATOM 641 C GLN A 41 51.310 -78.467 -9.897 1.00 4.79 C +ATOM 642 O GLN A 41 52.463 -78.038 -9.922 1.00 6.34 O +ATOM 643 CB GLN A 41 51.445 -80.909 -9.711 1.00 4.20 C +ATOM 644 CG GLN A 41 50.859 -82.242 -10.148 1.00 3.20 C +ATOM 645 CD GLN A 41 51.398 -83.329 -9.230 1.00 4.89 C +ATOM 646 OE1 GLN A 41 50.881 -84.442 -9.210 1.00 5.21 O +ATOM 647 NE2 GLN A 41 52.415 -83.063 -8.456 1.00 7.13 N +ATOM 648 H GLN A 41 52.477 -80.143 -12.024 1.00 0.00 H +ATOM 649 HA GLN A 41 49.863 -79.848 -10.670 1.00 0.00 H +ATOM 650 HB2 GLN A 41 52.518 -80.958 -9.789 1.00 0.00 H +ATOM 651 HB3 GLN A 41 51.172 -80.720 -8.683 1.00 0.00 H +ATOM 652 HG2 GLN A 41 49.783 -82.208 -10.082 1.00 0.00 H +ATOM 653 HG3 GLN A 41 51.165 -82.459 -11.159 1.00 0.00 H +ATOM 654 HE21 GLN A 41 52.821 -82.171 -8.470 1.00 0.00 H +ATOM 655 HE22 GLN A 41 52.776 -83.755 -7.867 1.00 0.00 H +ATOM 656 N ARG A 42 50.324 -77.883 -9.210 1.00 5.73 N +ATOM 657 CA ARG A 42 50.536 -76.670 -8.421 1.00 6.97 C +ATOM 658 C ARG A 42 49.987 -76.916 -7.017 1.00 7.15 C +ATOM 659 O ARG A 42 48.812 -77.230 -6.857 1.00 7.33 O +ATOM 660 CB ARG A 42 49.868 -75.456 -9.072 1.00 13.23 C +ATOM 661 CG ARG A 42 49.909 -74.227 -8.164 1.00 21.27 C +ATOM 662 CD ARG A 42 49.452 -73.024 -8.993 1.00 26.14 C +ATOM 663 NE ARG A 42 49.344 -71.835 -8.156 1.00 32.26 N +ATOM 664 CZ ARG A 42 48.822 -70.708 -8.631 1.00 34.32 C +ATOM 665 NH1 ARG A 42 48.046 -70.740 -9.680 1.00 36.39 N +ATOM 666 NH2 ARG A 42 49.088 -69.570 -8.050 1.00 35.30 N +ATOM 667 H ARG A 42 49.440 -78.304 -9.201 1.00 0.00 H +ATOM 668 HA ARG A 42 51.593 -76.483 -8.340 1.00 0.00 H +ATOM 669 HB2 ARG A 42 50.464 -75.261 -9.949 1.00 0.00 H +ATOM 670 HB3 ARG A 42 48.847 -75.713 -9.294 1.00 0.00 H +ATOM 671 HG2 ARG A 42 49.243 -74.371 -7.325 1.00 0.00 H +ATOM 672 HG3 ARG A 42 50.915 -74.063 -7.812 1.00 0.00 H +ATOM 673 HD2 ARG A 42 50.184 -72.854 -9.767 1.00 0.00 H +ATOM 674 HD3 ARG A 42 48.485 -73.258 -9.421 1.00 0.00 H +ATOM 675 HE ARG A 42 49.662 -71.866 -7.230 1.00 0.00 H +ATOM 676 HH11 ARG A 42 47.843 -71.612 -10.126 1.00 0.00 H +ATOM 677 HH12 ARG A 42 47.653 -69.893 -10.037 1.00 0.00 H +ATOM 678 HH21 ARG A 42 49.685 -69.545 -7.248 1.00 0.00 H +ATOM 679 HH22 ARG A 42 48.695 -68.723 -8.408 1.00 0.00 H +ATOM 680 N LEU A 43 50.841 -76.803 -5.998 1.00 4.65 N +ATOM 681 CA LEU A 43 50.432 -77.047 -4.607 1.00 3.51 C +ATOM 682 C LEU A 43 50.243 -75.738 -3.851 1.00 5.56 C +ATOM 683 O LEU A 43 51.099 -74.851 -3.879 1.00 4.19 O +ATOM 684 CB LEU A 43 51.492 -77.922 -3.925 1.00 3.74 C +ATOM 685 CG LEU A 43 51.524 -79.338 -4.520 1.00 6.32 C +ATOM 686 CD1 LEU A 43 52.733 -80.081 -3.943 1.00 9.55 C +ATOM 687 CD2 LEU A 43 50.242 -80.106 -4.147 1.00 6.41 C +ATOM 688 H LEU A 43 51.772 -76.559 -6.186 1.00 0.00 H +ATOM 689 HA LEU A 43 49.490 -77.570 -4.603 1.00 0.00 H +ATOM 690 HB2 LEU A 43 52.465 -77.463 -4.035 1.00 0.00 H +ATOM 691 HB3 LEU A 43 51.232 -77.970 -2.879 1.00 0.00 H +ATOM 692 HG LEU A 43 51.615 -79.278 -5.595 1.00 0.00 H +ATOM 693 HD11 LEU A 43 53.639 -79.683 -4.377 1.00 0.00 H +ATOM 694 HD12 LEU A 43 52.654 -81.133 -4.176 1.00 0.00 H +ATOM 695 HD13 LEU A 43 52.759 -79.950 -2.872 1.00 0.00 H +ATOM 696 HD21 LEU A 43 49.969 -79.887 -3.126 1.00 0.00 H +ATOM 697 HD22 LEU A 43 50.414 -81.168 -4.250 1.00 0.00 H +ATOM 698 HD23 LEU A 43 49.441 -79.814 -4.804 1.00 0.00 H +ATOM 699 N ILE A 44 49.090 -75.630 -3.190 1.00 4.58 N +ATOM 700 CA ILE A 44 48.737 -74.431 -2.432 1.00 5.55 C +ATOM 701 C ILE A 44 48.315 -74.783 -1.009 1.00 5.46 C +ATOM 702 O ILE A 44 47.602 -75.763 -0.782 1.00 6.04 O +ATOM 703 CB ILE A 44 47.601 -73.708 -3.162 1.00 6.80 C +ATOM 704 CG1 ILE A 44 48.037 -73.498 -4.634 1.00 10.31 C +ATOM 705 CG2 ILE A 44 47.313 -72.362 -2.472 1.00 7.39 C +ATOM 706 CD1 ILE A 44 47.328 -72.300 -5.264 1.00 13.90 C +ATOM 707 H ILE A 44 48.448 -76.368 -3.234 1.00 0.00 H +ATOM 708 HA ILE A 44 49.584 -73.759 -2.392 1.00 0.00 H +ATOM 709 HB ILE A 44 46.711 -74.321 -3.133 1.00 0.00 H +ATOM 710 HG12 ILE A 44 49.105 -73.328 -4.678 1.00 0.00 H +ATOM 711 HG13 ILE A 44 47.801 -74.387 -5.201 1.00 0.00 H +ATOM 712 HG21 ILE A 44 46.400 -71.942 -2.872 1.00 0.00 H +ATOM 713 HG22 ILE A 44 48.130 -71.681 -2.653 1.00 0.00 H +ATOM 714 HG23 ILE A 44 47.198 -72.512 -1.409 1.00 0.00 H +ATOM 715 HD11 ILE A 44 47.367 -72.382 -6.340 1.00 0.00 H +ATOM 716 HD12 ILE A 44 47.824 -71.394 -4.952 1.00 0.00 H +ATOM 717 HD13 ILE A 44 46.299 -72.279 -4.939 1.00 0.00 H +ATOM 718 N PHE A 45 48.753 -73.958 -0.058 1.00 6.75 N +ATOM 719 CA PHE A 45 48.413 -74.158 1.352 1.00 4.70 C +ATOM 720 C PHE A 45 48.130 -72.818 2.013 1.00 6.34 C +ATOM 721 O PHE A 45 48.909 -71.888 1.884 1.00 5.45 O +ATOM 722 CB PHE A 45 49.555 -74.865 2.083 1.00 5.51 C +ATOM 723 CG PHE A 45 49.194 -75.028 3.541 1.00 5.98 C +ATOM 724 CD1 PHE A 45 48.200 -75.939 3.915 1.00 6.86 C +ATOM 725 CD2 PHE A 45 49.852 -74.270 4.519 1.00 5.87 C +ATOM 726 CE1 PHE A 45 47.863 -76.094 5.265 1.00 6.68 C +ATOM 727 CE2 PHE A 45 49.515 -74.425 5.869 1.00 6.64 C +ATOM 728 CZ PHE A 45 48.521 -75.337 6.242 1.00 6.84 C +ATOM 729 H PHE A 45 49.303 -73.192 -0.318 1.00 0.00 H +ATOM 730 HA PHE A 45 47.525 -74.774 1.421 1.00 0.00 H +ATOM 731 HB2 PHE A 45 49.713 -75.836 1.641 1.00 0.00 H +ATOM 732 HB3 PHE A 45 50.456 -74.280 1.996 1.00 0.00 H +ATOM 733 HD1 PHE A 45 47.692 -76.523 3.161 1.00 0.00 H +ATOM 734 HD2 PHE A 45 50.619 -73.566 4.231 1.00 0.00 H +ATOM 735 HE1 PHE A 45 47.096 -76.797 5.554 1.00 0.00 H +ATOM 736 HE2 PHE A 45 50.023 -73.841 6.623 1.00 0.00 H +ATOM 737 HZ PHE A 45 48.261 -75.456 7.284 1.00 0.00 H +ATOM 738 N ALA A 46 47.018 -72.729 2.725 1.00 6.53 N +ATOM 739 CA ALA A 46 46.649 -71.497 3.414 1.00 7.15 C +ATOM 740 C ALA A 46 46.720 -70.278 2.490 1.00 9.00 C +ATOM 741 O ALA A 46 47.028 -69.170 2.931 1.00 11.15 O +ATOM 742 CB ALA A 46 47.543 -71.308 4.641 1.00 8.99 C +ATOM 743 H ALA A 46 46.437 -73.514 2.806 1.00 0.00 H +ATOM 744 HA ALA A 46 45.630 -71.600 3.757 1.00 0.00 H +ATOM 745 HB1 ALA A 46 48.510 -70.945 4.329 1.00 0.00 H +ATOM 746 HB2 ALA A 46 47.661 -72.254 5.150 1.00 0.00 H +ATOM 747 HB3 ALA A 46 47.089 -70.594 5.311 1.00 0.00 H +ATOM 748 N GLY A 47 46.363 -70.480 1.224 1.00 9.35 N +ATOM 749 CA GLY A 47 46.316 -69.373 0.265 1.00 11.68 C +ATOM 750 C GLY A 47 47.660 -69.010 -0.377 1.00 11.14 C +ATOM 751 O GLY A 47 47.701 -68.095 -1.200 1.00 13.93 O +ATOM 752 H GLY A 47 46.070 -71.371 0.941 1.00 0.00 H +ATOM 753 HA2 GLY A 47 45.627 -69.629 -0.526 1.00 0.00 H +ATOM 754 HA3 GLY A 47 45.933 -68.500 0.774 1.00 0.00 H +ATOM 755 N LYS A 48 48.759 -69.695 -0.026 1.00 10.47 N +ATOM 756 CA LYS A 48 50.073 -69.376 -0.619 1.00 8.82 C +ATOM 757 C LYS A 48 50.565 -70.515 -1.512 1.00 7.68 C +ATOM 758 O LYS A 48 50.418 -71.693 -1.173 1.00 6.47 O +ATOM 759 CB LYS A 48 51.113 -69.101 0.485 1.00 9.74 C +ATOM 760 CG LYS A 48 50.943 -70.084 1.632 1.00 14.14 C +ATOM 761 CD LYS A 48 52.049 -69.861 2.663 1.00 16.32 C +ATOM 762 CE LYS A 48 51.879 -70.849 3.819 1.00 20.04 C +ATOM 763 NZ LYS A 48 52.852 -70.522 4.900 1.00 23.92 N +ATOM 764 H LYS A 48 48.699 -70.407 0.639 1.00 0.00 H +ATOM 765 HA LYS A 48 49.989 -68.472 -1.207 1.00 0.00 H +ATOM 766 HB2 LYS A 48 52.110 -69.196 0.077 1.00 0.00 H +ATOM 767 HB3 LYS A 48 50.979 -68.096 0.859 1.00 0.00 H +ATOM 768 HG2 LYS A 48 49.985 -69.914 2.097 1.00 0.00 H +ATOM 769 HG3 LYS A 48 50.999 -71.093 1.255 1.00 0.00 H +ATOM 770 HD2 LYS A 48 53.012 -70.013 2.196 1.00 0.00 H +ATOM 771 HD3 LYS A 48 51.989 -68.852 3.043 1.00 0.00 H +ATOM 772 HE2 LYS A 48 50.874 -70.781 4.207 1.00 0.00 H +ATOM 773 HE3 LYS A 48 52.061 -71.853 3.464 1.00 0.00 H +ATOM 774 HZ1 LYS A 48 53.797 -70.861 4.631 1.00 0.00 H +ATOM 775 HZ2 LYS A 48 52.555 -70.983 5.784 1.00 0.00 H +ATOM 776 HZ3 LYS A 48 52.883 -69.492 5.039 1.00 0.00 H +ATOM 777 N GLN A 49 51.161 -70.153 -2.646 1.00 8.89 N +ATOM 778 CA GLN A 49 51.688 -71.150 -3.574 1.00 7.18 C +ATOM 779 C GLN A 49 53.017 -71.665 -3.028 1.00 8.23 C +ATOM 780 O GLN A 49 53.905 -70.876 -2.705 1.00 9.70 O +ATOM 781 CB GLN A 49 51.874 -70.504 -4.949 1.00 11.67 C +ATOM 782 CG GLN A 49 51.965 -71.582 -6.031 1.00 15.82 C +ATOM 783 CD GLN A 49 52.105 -70.931 -7.403 1.00 20.21 C +ATOM 784 OE1 GLN A 49 52.231 -71.625 -8.412 1.00 23.23 O +ATOM 785 NE2 GLN A 49 52.094 -69.629 -7.500 1.00 20.67 N +ATOM 786 H GLN A 49 51.261 -69.201 -2.862 1.00 0.00 H +ATOM 787 HA GLN A 49 50.988 -71.971 -3.650 1.00 0.00 H +ATOM 788 HB2 GLN A 49 51.027 -69.860 -5.131 1.00 0.00 H +ATOM 789 HB3 GLN A 49 52.778 -69.913 -4.950 1.00 0.00 H +ATOM 790 HG2 GLN A 49 52.825 -72.208 -5.841 1.00 0.00 H +ATOM 791 HG3 GLN A 49 51.070 -72.186 -6.012 1.00 0.00 H +ATOM 792 HE21 GLN A 49 51.995 -69.079 -6.695 1.00 0.00 H +ATOM 793 HE22 GLN A 49 52.183 -69.203 -8.378 1.00 0.00 H +ATOM 794 N LEU A 50 53.152 -72.985 -2.912 1.00 6.51 N +ATOM 795 CA LEU A 50 54.387 -73.568 -2.385 1.00 7.41 C +ATOM 796 C LEU A 50 55.421 -73.763 -3.494 1.00 8.27 C +ATOM 797 O LEU A 50 55.094 -74.214 -4.591 1.00 8.34 O +ATOM 798 CB LEU A 50 54.091 -74.916 -1.727 1.00 7.13 C +ATOM 799 CG LEU A 50 52.923 -74.780 -0.745 1.00 7.53 C +ATOM 800 CD1 LEU A 50 52.616 -76.152 -0.140 1.00 8.14 C +ATOM 801 CD2 LEU A 50 53.280 -73.792 0.372 1.00 9.11 C +ATOM 802 H LEU A 50 52.412 -73.572 -3.171 1.00 0.00 H +ATOM 803 HA LEU A 50 54.802 -72.909 -1.637 1.00 0.00 H +ATOM 804 HB2 LEU A 50 53.843 -75.651 -2.481 1.00 0.00 H +ATOM 805 HB3 LEU A 50 54.976 -75.245 -1.204 1.00 0.00 H +ATOM 806 HG LEU A 50 52.056 -74.424 -1.282 1.00 0.00 H +ATOM 807 HD11 LEU A 50 53.403 -76.428 0.546 1.00 0.00 H +ATOM 808 HD12 LEU A 50 52.552 -76.887 -0.929 1.00 0.00 H +ATOM 809 HD13 LEU A 50 51.676 -76.111 0.389 1.00 0.00 H +ATOM 810 HD21 LEU A 50 52.630 -73.951 1.219 1.00 0.00 H +ATOM 811 HD22 LEU A 50 53.155 -72.782 0.012 1.00 0.00 H +ATOM 812 HD23 LEU A 50 54.301 -73.941 0.672 1.00 0.00 H +ATOM 813 N GLU A 51 56.677 -73.403 -3.197 1.00 9.43 N +ATOM 814 CA GLU A 51 57.756 -73.529 -4.187 1.00 11.90 C +ATOM 815 C GLU A 51 58.458 -74.885 -4.096 1.00 11.49 C +ATOM 816 O GLU A 51 58.503 -75.512 -3.037 1.00 9.88 O +ATOM 817 CB GLU A 51 58.770 -72.397 -4.019 1.00 16.56 C +ATOM 818 CG GLU A 51 58.133 -71.077 -4.458 1.00 26.06 C +ATOM 819 CD GLU A 51 59.128 -69.933 -4.297 1.00 29.86 C +ATOM 820 OE1 GLU A 51 60.124 -70.132 -3.622 1.00 32.13 O +ATOM 821 OE2 GLU A 51 58.879 -68.875 -4.851 1.00 33.44 O +ATOM 822 H GLU A 51 56.877 -73.032 -2.314 1.00 0.00 H +ATOM 823 HA GLU A 51 57.315 -73.461 -5.172 1.00 0.00 H +ATOM 824 HB2 GLU A 51 59.074 -72.338 -2.984 1.00 0.00 H +ATOM 825 HB3 GLU A 51 59.632 -72.594 -4.640 1.00 0.00 H +ATOM 826 HG2 GLU A 51 57.850 -71.163 -5.497 1.00 0.00 H +ATOM 827 HG3 GLU A 51 57.250 -70.873 -3.870 1.00 0.00 H +ATOM 828 N ASP A 52 58.960 -75.344 -5.245 1.00 12.71 N +ATOM 829 CA ASP A 52 59.613 -76.651 -5.322 1.00 16.56 C +ATOM 830 C ASP A 52 60.950 -76.701 -4.564 1.00 15.83 C +ATOM 831 O ASP A 52 61.432 -77.785 -4.237 1.00 17.21 O +ATOM 832 CB ASP A 52 59.829 -77.034 -6.785 1.00 21.05 C +ATOM 833 CG ASP A 52 58.484 -77.281 -7.452 1.00 25.12 C +ATOM 834 OD1 ASP A 52 57.480 -77.153 -6.774 1.00 28.37 O +ATOM 835 OD2 ASP A 52 58.478 -77.590 -8.632 1.00 25.82 O +ATOM 836 H ASP A 52 58.864 -74.821 -6.062 1.00 0.00 H +ATOM 837 HA ASP A 52 58.974 -77.382 -4.875 1.00 0.00 H +ATOM 838 HB2 ASP A 52 60.347 -76.245 -7.303 1.00 0.00 H +ATOM 839 HB3 ASP A 52 60.406 -77.937 -6.826 1.00 0.00 H +ATOM 840 N GLY A 53 61.556 -75.547 -4.298 1.00 15.00 N +ATOM 841 CA GLY A 53 62.849 -75.508 -3.590 1.00 11.77 C +ATOM 842 C GLY A 53 62.700 -75.350 -2.068 1.00 11.10 C +ATOM 843 O GLY A 53 63.703 -75.248 -1.361 1.00 11.25 O +ATOM 844 H GLY A 53 61.141 -74.707 -4.587 1.00 0.00 H +ATOM 845 HA2 GLY A 53 63.388 -76.426 -3.785 1.00 0.00 H +ATOM 846 HA3 GLY A 53 63.421 -74.680 -3.980 1.00 0.00 H +ATOM 847 N ARG A 54 61.472 -75.346 -1.561 1.00 8.53 N +ATOM 848 CA ARG A 54 61.250 -75.215 -0.103 1.00 9.05 C +ATOM 849 C ARG A 54 60.748 -76.540 0.504 1.00 8.96 C +ATOM 850 O ARG A 54 60.325 -77.444 -0.221 1.00 11.60 O +ATOM 851 CB ARG A 54 60.216 -74.119 0.161 1.00 7.97 C +ATOM 852 CG ARG A 54 60.692 -72.740 -0.323 1.00 9.62 C +ATOM 853 CD ARG A 54 62.003 -72.334 0.356 1.00 12.20 C +ATOM 854 NE ARG A 54 62.225 -70.901 0.197 1.00 18.23 N +ATOM 855 CZ ARG A 54 63.187 -70.277 0.869 1.00 22.08 C +ATOM 856 NH1 ARG A 54 64.310 -70.893 1.123 1.00 23.38 N +ATOM 857 NH2 ARG A 54 63.008 -69.050 1.278 1.00 25.50 N +ATOM 858 H ARG A 54 60.698 -75.445 -2.161 1.00 0.00 H +ATOM 859 HA ARG A 54 62.174 -74.961 0.389 1.00 0.00 H +ATOM 860 HB2 ARG A 54 59.314 -74.370 -0.367 1.00 0.00 H +ATOM 861 HB3 ARG A 54 60.008 -74.073 1.220 1.00 0.00 H +ATOM 862 HG2 ARG A 54 60.797 -72.727 -1.398 1.00 0.00 H +ATOM 863 HG3 ARG A 54 59.932 -72.015 -0.072 1.00 0.00 H +ATOM 864 HD2 ARG A 54 61.943 -72.568 1.407 1.00 0.00 H +ATOM 865 HD3 ARG A 54 62.828 -72.870 -0.088 1.00 0.00 H +ATOM 866 HE ARG A 54 61.655 -70.391 -0.416 1.00 0.00 H +ATOM 867 HH11 ARG A 54 64.445 -71.835 0.813 1.00 0.00 H +ATOM 868 HH12 ARG A 54 65.035 -70.424 1.627 1.00 0.00 H +ATOM 869 HH21 ARG A 54 62.147 -68.579 1.086 1.00 0.00 H +ATOM 870 HH22 ARG A 54 63.733 -68.581 1.782 1.00 0.00 H +ATOM 871 N THR A 55 60.802 -76.646 1.850 1.00 9.05 N +ATOM 872 CA THR A 55 60.349 -77.864 2.557 1.00 9.03 C +ATOM 873 C THR A 55 59.019 -77.639 3.275 1.00 8.15 C +ATOM 874 O THR A 55 58.570 -76.509 3.459 1.00 5.91 O +ATOM 875 CB THR A 55 61.348 -78.307 3.633 1.00 11.15 C +ATOM 876 OG1 THR A 55 61.415 -77.321 4.655 1.00 11.95 O +ATOM 877 CG2 THR A 55 62.735 -78.499 3.017 1.00 11.71 C +ATOM 878 H THR A 55 61.148 -75.890 2.368 1.00 0.00 H +ATOM 879 HA THR A 55 60.227 -78.661 1.848 1.00 0.00 H +ATOM 880 HB THR A 55 61.018 -79.246 4.052 1.00 0.00 H +ATOM 881 HG1 THR A 55 61.819 -77.722 5.429 1.00 0.00 H +ATOM 882 HG21 THR A 55 63.348 -79.084 3.690 1.00 0.00 H +ATOM 883 HG22 THR A 55 63.194 -77.536 2.856 1.00 0.00 H +ATOM 884 HG23 THR A 55 62.642 -79.017 2.074 1.00 0.00 H +ATOM 885 N LEU A 56 58.417 -78.753 3.710 1.00 6.91 N +ATOM 886 CA LEU A 56 57.155 -78.694 4.456 1.00 8.29 C +ATOM 887 C LEU A 56 57.332 -77.884 5.740 1.00 8.05 C +ATOM 888 O LEU A 56 56.476 -77.068 6.082 1.00 10.17 O +ATOM 889 CB LEU A 56 56.669 -80.101 4.837 1.00 6.60 C +ATOM 890 CG LEU A 56 56.380 -80.947 3.592 1.00 7.73 C +ATOM 891 CD1 LEU A 56 56.050 -82.375 4.035 1.00 9.85 C +ATOM 892 CD2 LEU A 56 55.183 -80.371 2.822 1.00 8.64 C +ATOM 893 H LEU A 56 58.836 -79.625 3.527 1.00 0.00 H +ATOM 894 HA LEU A 56 56.404 -78.213 3.859 1.00 0.00 H +ATOM 895 HB2 LEU A 56 57.433 -80.590 5.422 1.00 0.00 H +ATOM 896 HB3 LEU A 56 55.769 -80.018 5.427 1.00 0.00 H +ATOM 897 HG LEU A 56 57.259 -80.969 2.966 1.00 0.00 H +ATOM 898 HD11 LEU A 56 55.936 -83.004 3.164 1.00 0.00 H +ATOM 899 HD12 LEU A 56 55.130 -82.374 4.600 1.00 0.00 H +ATOM 900 HD13 LEU A 56 56.851 -82.755 4.651 1.00 0.00 H +ATOM 901 HD21 LEU A 56 54.413 -80.078 3.521 1.00 0.00 H +ATOM 902 HD22 LEU A 56 54.789 -81.120 2.152 1.00 0.00 H +ATOM 903 HD23 LEU A 56 55.492 -79.516 2.254 1.00 0.00 H +ATOM 904 N SER A 57 58.434 -78.123 6.471 1.00 8.92 N +ATOM 905 CA SER A 57 58.649 -77.402 7.724 1.00 9.00 C +ATOM 906 C SER A 57 58.767 -75.899 7.500 1.00 9.44 C +ATOM 907 O SER A 57 58.411 -75.106 8.372 1.00 10.91 O +ATOM 908 CB SER A 57 59.886 -77.907 8.469 1.00 10.32 C +ATOM 909 OG SER A 57 61.035 -77.703 7.655 1.00 13.59 O +ATOM 910 H SER A 57 59.078 -78.795 6.191 1.00 0.00 H +ATOM 911 HA SER A 57 57.785 -77.571 8.352 1.00 0.00 H +ATOM 912 HB2 SER A 57 59.990 -77.333 9.373 1.00 0.00 H +ATOM 913 HB3 SER A 57 59.764 -78.961 8.678 1.00 0.00 H +ATOM 914 HG SER A 57 60.789 -77.117 6.936 1.00 0.00 H +ATOM 915 N ASP A 58 59.270 -75.508 6.343 1.00 9.11 N +ATOM 916 CA ASP A 58 59.428 -74.089 6.050 1.00 7.91 C +ATOM 917 C ASP A 58 58.068 -73.402 6.024 1.00 9.12 C +ATOM 918 O ASP A 58 57.961 -72.206 6.295 1.00 8.61 O +ATOM 919 CB ASP A 58 60.127 -73.902 4.702 1.00 8.41 C +ATOM 920 CG ASP A 58 61.587 -74.329 4.806 1.00 11.50 C +ATOM 921 OD1 ASP A 58 62.091 -74.381 5.916 1.00 10.05 O +ATOM 922 OD2 ASP A 58 62.180 -74.596 3.774 1.00 11.70 O +ATOM 923 H ASP A 58 59.555 -76.181 5.684 1.00 0.00 H +ATOM 924 HA ASP A 58 60.032 -73.638 6.823 1.00 0.00 H +ATOM 925 HB2 ASP A 58 59.631 -74.493 3.949 1.00 0.00 H +ATOM 926 HB3 ASP A 58 60.081 -72.863 4.409 1.00 0.00 H +ATOM 927 N TYR A 59 57.025 -74.165 5.690 1.00 7.97 N +ATOM 928 CA TYR A 59 55.667 -73.618 5.626 1.00 8.45 C +ATOM 929 C TYR A 59 54.870 -73.952 6.887 1.00 10.98 C +ATOM 930 O TYR A 59 53.648 -73.808 6.909 1.00 12.95 O +ATOM 931 CB TYR A 59 54.918 -74.164 4.415 1.00 7.94 C +ATOM 932 CG TYR A 59 55.582 -73.676 3.150 1.00 6.91 C +ATOM 933 CD1 TYR A 59 55.572 -72.313 2.828 1.00 4.59 C +ATOM 934 CD2 TYR A 59 56.212 -74.591 2.297 1.00 6.98 C +ATOM 935 CE1 TYR A 59 56.192 -71.868 1.653 1.00 5.39 C +ATOM 936 CE2 TYR A 59 56.827 -74.148 1.128 1.00 6.52 C +ATOM 937 CZ TYR A 59 56.818 -72.786 0.802 1.00 6.76 C +ATOM 938 OH TYR A 59 57.429 -72.349 -0.355 1.00 7.63 O +ATOM 939 H TYR A 59 57.168 -75.115 5.492 1.00 0.00 H +ATOM 940 HA TYR A 59 55.723 -72.541 5.558 1.00 0.00 H +ATOM 941 HB2 TYR A 59 54.928 -75.245 4.425 1.00 0.00 H +ATOM 942 HB3 TYR A 59 53.899 -73.812 4.456 1.00 0.00 H +ATOM 943 HD1 TYR A 59 55.087 -71.606 3.484 1.00 0.00 H +ATOM 944 HD2 TYR A 59 56.223 -75.643 2.544 1.00 0.00 H +ATOM 945 HE1 TYR A 59 56.187 -70.817 1.403 1.00 0.00 H +ATOM 946 HE2 TYR A 59 57.301 -74.858 0.474 1.00 0.00 H +ATOM 947 HH TYR A 59 57.586 -71.406 -0.270 1.00 0.00 H +ATOM 948 N ASN A 60 55.568 -74.394 7.936 1.00 12.38 N +ATOM 949 CA ASN A 60 54.946 -74.743 9.212 1.00 13.94 C +ATOM 950 C ASN A 60 53.752 -75.678 9.034 1.00 14.16 C +ATOM 951 O ASN A 60 52.750 -75.554 9.737 1.00 14.26 O +ATOM 952 CB ASN A 60 54.516 -73.486 9.975 1.00 19.23 C +ATOM 953 CG ASN A 60 53.304 -72.849 9.304 1.00 22.65 C +ATOM 954 OD1 ASN A 60 53.456 -71.999 8.427 1.00 25.45 O +ATOM 955 ND2 ASN A 60 52.103 -73.214 9.662 1.00 24.09 N +ATOM 956 H ASN A 60 56.535 -74.486 7.853 1.00 0.00 H +ATOM 957 HA ASN A 60 55.687 -75.258 9.805 1.00 0.00 H +ATOM 958 HB2 ASN A 60 54.263 -73.753 10.991 1.00 0.00 H +ATOM 959 HB3 ASN A 60 55.331 -72.778 9.985 1.00 0.00 H +ATOM 960 HD21 ASN A 60 51.985 -73.894 10.358 1.00 0.00 H +ATOM 961 HD22 ASN A 60 51.320 -72.808 9.235 1.00 0.00 H +ATOM 962 N ILE A 61 53.873 -76.629 8.115 1.00 11.08 N +ATOM 963 CA ILE A 61 52.799 -77.595 7.888 1.00 11.78 C +ATOM 964 C ILE A 61 52.915 -78.688 8.949 1.00 13.74 C +ATOM 965 O ILE A 61 53.975 -79.292 9.114 1.00 14.60 O +ATOM 966 CB ILE A 61 52.907 -78.139 6.458 1.00 11.80 C +ATOM 967 CG1 ILE A 61 52.635 -76.989 5.489 1.00 11.56 C +ATOM 968 CG2 ILE A 61 51.873 -79.241 6.220 1.00 13.29 C +ATOM 969 CD1 ILE A 61 52.941 -77.421 4.054 1.00 11.42 C +ATOM 970 H ILE A 61 54.707 -76.701 7.602 1.00 0.00 H +ATOM 971 HA ILE A 61 51.847 -77.097 8.015 1.00 0.00 H +ATOM 972 HB ILE A 61 53.901 -78.526 6.295 1.00 0.00 H +ATOM 973 HG12 ILE A 61 51.596 -76.702 5.562 1.00 0.00 H +ATOM 974 HG13 ILE A 61 53.255 -76.147 5.750 1.00 0.00 H +ATOM 975 HG21 ILE A 61 52.010 -79.654 5.231 1.00 0.00 H +ATOM 976 HG22 ILE A 61 50.887 -78.818 6.296 1.00 0.00 H +ATOM 977 HG23 ILE A 61 51.991 -80.023 6.955 1.00 0.00 H +ATOM 978 HD11 ILE A 61 52.692 -76.618 3.376 1.00 0.00 H +ATOM 979 HD12 ILE A 61 52.355 -78.294 3.808 1.00 0.00 H +ATOM 980 HD13 ILE A 61 53.991 -77.655 3.965 1.00 0.00 H +ATOM 981 N GLN A 62 51.829 -78.907 9.707 1.00 13.97 N +ATOM 982 CA GLN A 62 51.816 -79.888 10.801 1.00 15.52 C +ATOM 983 C GLN A 62 50.998 -81.133 10.448 1.00 13.94 C +ATOM 984 O GLN A 62 50.300 -81.176 9.435 1.00 12.15 O +ATOM 985 CB GLN A 62 51.223 -79.215 12.040 1.00 19.53 C +ATOM 986 CG GLN A 62 52.207 -78.171 12.573 1.00 26.38 C +ATOM 987 CD GLN A 62 51.629 -77.492 13.810 1.00 30.61 C +ATOM 988 OE1 GLN A 62 51.843 -76.298 14.022 1.00 33.23 O +ATOM 989 NE2 GLN A 62 50.907 -78.186 14.646 1.00 32.71 N +ATOM 990 H GLN A 62 51.026 -78.371 9.546 1.00 0.00 H +ATOM 991 HA GLN A 62 52.833 -80.189 11.004 1.00 0.00 H +ATOM 992 HB2 GLN A 62 50.293 -78.733 11.776 1.00 0.00 H +ATOM 993 HB3 GLN A 62 51.041 -79.958 12.802 1.00 0.00 H +ATOM 994 HG2 GLN A 62 53.137 -78.656 12.834 1.00 0.00 H +ATOM 995 HG3 GLN A 62 52.391 -77.429 11.810 1.00 0.00 H +ATOM 996 HE21 GLN A 62 50.741 -79.137 14.477 1.00 0.00 H +ATOM 997 HE22 GLN A 62 50.533 -77.758 15.444 1.00 0.00 H +ATOM 998 N LYS A 63 51.130 -82.153 11.295 1.00 11.73 N +ATOM 999 CA LYS A 63 50.423 -83.406 11.041 1.00 11.97 C +ATOM 1000 C LYS A 63 48.934 -83.171 10.788 1.00 10.41 C +ATOM 1001 O LYS A 63 48.307 -82.311 11.407 1.00 9.59 O +ATOM 1002 CB LYS A 63 50.567 -84.406 12.190 1.00 13.73 C +ATOM 1003 CG LYS A 63 50.087 -83.755 13.489 1.00 16.98 C +ATOM 1004 CD LYS A 63 50.298 -84.726 14.652 1.00 20.19 C +ATOM 1005 CE LYS A 63 49.626 -84.174 15.911 1.00 23.42 C +ATOM 1006 NZ LYS A 63 49.742 -85.172 17.011 1.00 25.97 N +ATOM 1007 H LYS A 63 51.733 -82.069 12.060 1.00 0.00 H +ATOM 1008 HA LYS A 63 50.851 -83.862 10.158 1.00 0.00 H +ATOM 1009 HB2 LYS A 63 49.967 -85.281 11.983 1.00 0.00 H +ATOM 1010 HB3 LYS A 63 51.602 -84.694 12.302 1.00 0.00 H +ATOM 1011 HG2 LYS A 63 50.651 -82.850 13.666 1.00 0.00 H +ATOM 1012 HG3 LYS A 63 49.038 -83.516 13.407 1.00 0.00 H +ATOM 1013 HD2 LYS A 63 49.863 -85.683 14.402 1.00 0.00 H +ATOM 1014 HD3 LYS A 63 51.355 -84.847 14.833 1.00 0.00 H +ATOM 1015 HE2 LYS A 63 50.112 -83.255 16.205 1.00 0.00 H +ATOM 1016 HE3 LYS A 63 48.583 -83.980 15.707 1.00 0.00 H +ATOM 1017 HZ1 LYS A 63 48.827 -85.262 17.495 1.00 0.00 H +ATOM 1018 HZ2 LYS A 63 50.466 -84.857 17.690 1.00 0.00 H +ATOM 1019 HZ3 LYS A 63 50.015 -86.094 16.616 1.00 0.00 H +ATOM 1020 N GLU A 64 48.395 -83.944 9.848 1.00 10.04 N +ATOM 1021 CA GLU A 64 46.990 -83.853 9.449 1.00 10.94 C +ATOM 1022 C GLU A 64 46.658 -82.537 8.758 1.00 9.74 C +ATOM 1023 O GLU A 64 45.491 -82.152 8.689 1.00 9.42 O +ATOM 1024 CB GLU A 64 45.999 -84.063 10.597 1.00 18.31 C +ATOM 1025 CG GLU A 64 46.131 -85.492 11.129 1.00 24.16 C +ATOM 1026 CD GLU A 64 44.990 -85.786 12.098 1.00 29.00 C +ATOM 1027 OE1 GLU A 64 44.333 -84.845 12.511 1.00 31.72 O +ATOM 1028 OE2 GLU A 64 44.791 -86.948 12.411 1.00 32.61 O +ATOM 1029 H GLU A 64 48.969 -84.594 9.390 1.00 0.00 H +ATOM 1030 HA GLU A 64 46.797 -84.598 8.693 1.00 0.00 H +ATOM 1031 HB2 GLU A 64 46.209 -83.355 11.383 1.00 0.00 H +ATOM 1032 HB3 GLU A 64 44.989 -83.909 10.246 1.00 0.00 H +ATOM 1033 HG2 GLU A 64 46.085 -86.176 10.296 1.00 0.00 H +ATOM 1034 HG3 GLU A 64 47.069 -85.603 11.655 1.00 0.00 H +ATOM 1035 N SER A 65 47.656 -81.885 8.179 1.00 6.85 N +ATOM 1036 CA SER A 65 47.425 -80.664 7.421 1.00 6.90 C +ATOM 1037 C SER A 65 46.873 -81.053 6.057 1.00 4.72 C +ATOM 1038 O SER A 65 47.197 -82.117 5.529 1.00 3.91 O +ATOM 1039 CB SER A 65 48.726 -79.888 7.260 1.00 7.28 C +ATOM 1040 OG SER A 65 49.092 -79.311 8.506 1.00 10.56 O +ATOM 1041 H SER A 65 48.560 -82.256 8.245 1.00 0.00 H +ATOM 1042 HA SER A 65 46.697 -80.042 7.922 1.00 0.00 H +ATOM 1043 HB2 SER A 65 49.504 -80.563 6.944 1.00 0.00 H +ATOM 1044 HB3 SER A 65 48.592 -79.121 6.510 1.00 0.00 H +ATOM 1045 HG SER A 65 48.431 -79.563 9.155 1.00 0.00 H +ATOM 1046 N THR A 66 46.037 -80.183 5.482 1.00 4.48 N +ATOM 1047 CA THR A 66 45.445 -80.440 4.169 1.00 3.80 C +ATOM 1048 C THR A 66 46.030 -79.478 3.136 1.00 4.60 C +ATOM 1049 O THR A 66 45.983 -78.259 3.299 1.00 5.33 O +ATOM 1050 CB THR A 66 43.926 -80.254 4.225 1.00 2.85 C +ATOM 1051 OG1 THR A 66 43.375 -81.162 5.169 1.00 2.15 O +ATOM 1052 CG2 THR A 66 43.327 -80.527 2.844 1.00 3.40 C +ATOM 1053 H THR A 66 45.818 -79.350 5.945 1.00 0.00 H +ATOM 1054 HA THR A 66 45.663 -81.457 3.856 1.00 0.00 H +ATOM 1055 HB THR A 66 43.698 -79.241 4.517 1.00 0.00 H +ATOM 1056 HG1 THR A 66 43.717 -82.037 4.974 1.00 0.00 H +ATOM 1057 HG21 THR A 66 43.762 -81.427 2.434 1.00 0.00 H +ATOM 1058 HG22 THR A 66 43.538 -79.695 2.190 1.00 0.00 H +ATOM 1059 HG23 THR A 66 42.258 -80.653 2.934 1.00 0.00 H +ATOM 1060 N LEU A 67 46.541 -80.055 2.053 1.00 4.17 N +ATOM 1061 CA LEU A 67 47.102 -79.295 0.939 1.00 3.85 C +ATOM 1062 C LEU A 67 46.086 -79.316 -0.194 1.00 3.80 C +ATOM 1063 O LEU A 67 45.239 -80.205 -0.274 1.00 5.54 O +ATOM 1064 CB LEU A 67 48.419 -79.950 0.474 1.00 7.18 C +ATOM 1065 CG LEU A 67 49.610 -79.357 1.227 1.00 9.67 C +ATOM 1066 CD1 LEU A 67 49.385 -79.468 2.738 1.00 8.12 C +ATOM 1067 CD2 LEU A 67 50.895 -80.099 0.832 1.00 11.66 C +ATOM 1068 H LEU A 67 46.507 -81.029 1.974 1.00 0.00 H +ATOM 1069 HA LEU A 67 47.275 -78.271 1.242 1.00 0.00 H +ATOM 1070 HB2 LEU A 67 48.370 -81.010 0.667 1.00 0.00 H +ATOM 1071 HB3 LEU A 67 48.556 -79.787 -0.587 1.00 0.00 H +ATOM 1072 HG LEU A 67 49.704 -78.326 0.955 1.00 0.00 H +ATOM 1073 HD11 LEU A 67 50.325 -79.332 3.253 1.00 0.00 H +ATOM 1074 HD12 LEU A 67 48.982 -80.441 2.973 1.00 0.00 H +ATOM 1075 HD13 LEU A 67 48.690 -78.704 3.055 1.00 0.00 H +ATOM 1076 HD21 LEU A 67 50.698 -81.157 0.760 1.00 0.00 H +ATOM 1077 HD22 LEU A 67 51.658 -79.925 1.577 1.00 0.00 H +ATOM 1078 HD23 LEU A 67 51.238 -79.733 -0.124 1.00 0.00 H +ATOM 1079 N HIS A 68 46.187 -78.325 -1.083 1.00 2.94 N +ATOM 1080 CA HIS A 68 45.297 -78.219 -2.233 1.00 4.17 C +ATOM 1081 C HIS A 68 46.117 -78.392 -3.503 1.00 5.32 C +ATOM 1082 O HIS A 68 47.158 -77.754 -3.669 1.00 7.70 O +ATOM 1083 CB HIS A 68 44.629 -76.841 -2.252 1.00 5.57 C +ATOM 1084 CG HIS A 68 43.717 -76.693 -1.069 1.00 9.95 C +ATOM 1085 ND1 HIS A 68 44.162 -76.177 0.136 1.00 13.74 N +ATOM 1086 CD2 HIS A 68 42.386 -76.977 -0.888 1.00 12.79 C +ATOM 1087 CE1 HIS A 68 43.120 -76.165 0.983 1.00 14.75 C +ATOM 1088 NE2 HIS A 68 42.010 -76.643 0.411 1.00 16.30 N +ATOM 1089 H HIS A 68 46.885 -77.649 -0.971 1.00 0.00 H +ATOM 1090 HA HIS A 68 44.542 -78.991 -2.184 1.00 0.00 H +ATOM 1091 HB2 HIS A 68 45.393 -76.078 -2.205 1.00 0.00 H +ATOM 1092 HB3 HIS A 68 44.070 -76.720 -3.166 1.00 0.00 H +ATOM 1093 HD1 HIS A 68 45.073 -75.875 0.335 1.00 0.00 H +ATOM 1094 HD2 HIS A 68 41.731 -77.396 -1.638 1.00 0.00 H +ATOM 1095 HE1 HIS A 68 43.172 -75.805 1.999 1.00 0.00 H +ATOM 1096 N LEU A 69 45.650 -79.254 -4.402 1.00 5.29 N +ATOM 1097 CA LEU A 69 46.351 -79.505 -5.661 1.00 3.97 C +ATOM 1098 C LEU A 69 45.593 -78.818 -6.789 1.00 5.07 C +ATOM 1099 O LEU A 69 44.376 -78.966 -6.907 1.00 4.34 O +ATOM 1100 CB LEU A 69 46.406 -81.020 -5.940 1.00 6.08 C +ATOM 1101 CG LEU A 69 47.135 -81.337 -7.256 1.00 7.37 C +ATOM 1102 CD1 LEU A 69 48.643 -81.138 -7.092 1.00 6.87 C +ATOM 1103 CD2 LEU A 69 46.863 -82.795 -7.637 1.00 9.96 C +ATOM 1104 H LEU A 69 44.819 -79.735 -4.216 1.00 0.00 H +ATOM 1105 HA LEU A 69 47.352 -79.103 -5.619 1.00 0.00 H +ATOM 1106 HB2 LEU A 69 46.916 -81.510 -5.124 1.00 0.00 H +ATOM 1107 HB3 LEU A 69 45.396 -81.400 -5.998 1.00 0.00 H +ATOM 1108 HG LEU A 69 46.773 -80.694 -8.037 1.00 0.00 H +ATOM 1109 HD11 LEU A 69 48.975 -81.613 -6.181 1.00 0.00 H +ATOM 1110 HD12 LEU A 69 48.870 -80.084 -7.057 1.00 0.00 H +ATOM 1111 HD13 LEU A 69 49.153 -81.584 -7.930 1.00 0.00 H +ATOM 1112 HD21 LEU A 69 47.177 -83.441 -6.831 1.00 0.00 H +ATOM 1113 HD22 LEU A 69 47.414 -83.042 -8.533 1.00 0.00 H +ATOM 1114 HD23 LEU A 69 45.807 -82.930 -7.816 1.00 0.00 H +ATOM 1115 N VAL A 70 46.321 -78.072 -7.636 1.00 4.29 N +ATOM 1116 CA VAL A 70 45.758 -77.361 -8.778 1.00 6.26 C +ATOM 1117 C VAL A 70 46.441 -77.877 -10.034 1.00 9.22 C +ATOM 1118 O VAL A 70 47.606 -78.272 -10.015 1.00 9.36 O +ATOM 1119 CB VAL A 70 45.978 -75.849 -8.593 1.00 8.69 C +ATOM 1120 CG1 VAL A 70 46.000 -75.108 -9.938 1.00 9.76 C +ATOM 1121 CG2 VAL A 70 44.858 -75.273 -7.731 1.00 8.54 C +ATOM 1122 H VAL A 70 47.280 -78.000 -7.495 1.00 0.00 H +ATOM 1123 HA VAL A 70 44.710 -77.578 -8.850 1.00 0.00 H +ATOM 1124 HB VAL A 70 46.903 -75.710 -8.070 1.00 0.00 H +ATOM 1125 HG11 VAL A 70 45.978 -74.043 -9.761 1.00 0.00 H +ATOM 1126 HG12 VAL A 70 45.135 -75.393 -10.518 1.00 0.00 H +ATOM 1127 HG13 VAL A 70 46.896 -75.364 -10.482 1.00 0.00 H +ATOM 1128 HG21 VAL A 70 45.141 -74.286 -7.397 1.00 0.00 H +ATOM 1129 HG22 VAL A 70 44.705 -75.912 -6.875 1.00 0.00 H +ATOM 1130 HG23 VAL A 70 43.950 -75.215 -8.310 1.00 0.00 H +ATOM 1131 N LEU A 71 45.685 -77.872 -11.122 1.00 12.71 N +ATOM 1132 CA LEU A 71 46.179 -78.342 -12.415 1.00 16.06 C +ATOM 1133 C LEU A 71 46.457 -77.154 -13.327 1.00 18.09 C +ATOM 1134 O LEU A 71 45.701 -76.183 -13.348 1.00 19.26 O +ATOM 1135 CB LEU A 71 45.141 -79.259 -13.068 1.00 17.10 C +ATOM 1136 CG LEU A 71 44.751 -80.379 -12.096 1.00 19.37 C +ATOM 1137 CD1 LEU A 71 43.713 -81.287 -12.761 1.00 17.51 C +ATOM 1138 CD2 LEU A 71 45.992 -81.206 -11.722 1.00 19.57 C +ATOM 1139 H LEU A 71 44.768 -77.542 -11.051 1.00 0.00 H +ATOM 1140 HA LEU A 71 47.097 -78.895 -12.277 1.00 0.00 H +ATOM 1141 HB2 LEU A 71 44.263 -78.683 -13.324 1.00 0.00 H +ATOM 1142 HB3 LEU A 71 45.559 -79.693 -13.964 1.00 0.00 H +ATOM 1143 HG LEU A 71 44.324 -79.944 -11.204 1.00 0.00 H +ATOM 1144 HD11 LEU A 71 43.590 -82.184 -12.171 1.00 0.00 H +ATOM 1145 HD12 LEU A 71 44.049 -81.552 -13.753 1.00 0.00 H +ATOM 1146 HD13 LEU A 71 42.769 -80.768 -12.827 1.00 0.00 H +ATOM 1147 HD21 LEU A 71 46.536 -80.702 -10.936 1.00 0.00 H +ATOM 1148 HD22 LEU A 71 46.630 -81.318 -12.586 1.00 0.00 H +ATOM 1149 HD23 LEU A 71 45.687 -82.183 -11.373 1.00 0.00 H +ATOM 1150 N ARG A 72 47.555 -77.237 -14.075 1.00 21.47 N +ATOM 1151 CA ARG A 72 47.951 -76.170 -14.989 1.00 25.83 C +ATOM 1152 C ARG A 72 48.005 -76.702 -16.419 1.00 27.74 C +ATOM 1153 O ARG A 72 48.506 -77.799 -16.664 1.00 30.65 O +ATOM 1154 CB ARG A 72 49.334 -75.655 -14.586 1.00 28.49 C +ATOM 1155 CG ARG A 72 49.827 -74.636 -15.612 1.00 31.79 C +ATOM 1156 CD ARG A 72 51.082 -73.948 -15.080 1.00 34.05 C +ATOM 1157 NE ARG A 72 51.703 -73.144 -16.135 1.00 35.08 N +ATOM 1158 CZ ARG A 72 53.012 -73.201 -16.379 1.00 34.67 C +ATOM 1159 NH1 ARG A 72 53.570 -74.345 -16.666 1.00 35.02 N +ATOM 1160 NH2 ARG A 72 53.734 -72.114 -16.331 1.00 34.97 N +ATOM 1161 H ARG A 72 48.119 -78.033 -14.007 1.00 0.00 H +ATOM 1162 HA ARG A 72 47.246 -75.352 -14.934 1.00 0.00 H +ATOM 1163 HB2 ARG A 72 49.271 -75.185 -13.615 1.00 0.00 H +ATOM 1164 HB3 ARG A 72 50.027 -76.482 -14.540 1.00 0.00 H +ATOM 1165 HG2 ARG A 72 50.060 -75.142 -16.537 1.00 0.00 H +ATOM 1166 HG3 ARG A 72 49.058 -73.900 -15.785 1.00 0.00 H +ATOM 1167 HD2 ARG A 72 50.812 -73.308 -14.254 1.00 0.00 H +ATOM 1168 HD3 ARG A 72 51.776 -74.703 -14.734 1.00 0.00 H +ATOM 1169 HE ARG A 72 51.142 -72.550 -16.676 1.00 0.00 H +ATOM 1170 HH11 ARG A 72 53.015 -75.176 -16.703 1.00 0.00 H +ATOM 1171 HH12 ARG A 72 54.552 -74.391 -16.849 1.00 0.00 H +ATOM 1172 HH21 ARG A 72 53.305 -71.238 -16.111 1.00 0.00 H +ATOM 1173 HH22 ARG A 72 54.715 -72.158 -16.516 1.00 0.00 H +ATOM 1174 N LEU A 73 47.492 -75.913 -17.361 0.45 28.93 N +ATOM 1175 CA LEU A 73 47.488 -76.300 -18.775 0.45 30.76 C +ATOM 1176 C LEU A 73 48.268 -75.283 -19.597 0.45 32.18 C +ATOM 1177 O LEU A 73 48.179 -74.079 -19.359 0.45 32.31 O +ATOM 1178 CB LEU A 73 46.048 -76.379 -19.290 0.45 30.53 C +ATOM 1179 CG LEU A 73 45.260 -77.422 -18.484 0.45 30.16 C +ATOM 1180 CD1 LEU A 73 43.778 -77.332 -18.860 0.45 29.57 C +ATOM 1181 CD2 LEU A 73 45.785 -78.839 -18.785 0.45 29.11 C +ATOM 1182 H LEU A 73 47.112 -75.047 -17.103 1.00 0.00 H +ATOM 1183 HA LEU A 73 47.955 -77.268 -18.892 1.00 0.00 H +ATOM 1184 HB2 LEU A 73 45.576 -75.413 -19.182 1.00 0.00 H +ATOM 1185 HB3 LEU A 73 46.053 -76.659 -20.332 1.00 0.00 H +ATOM 1186 HG LEU A 73 45.374 -77.213 -17.429 1.00 0.00 H +ATOM 1187 HD11 LEU A 73 43.385 -76.376 -18.547 1.00 0.00 H +ATOM 1188 HD12 LEU A 73 43.233 -78.124 -18.369 1.00 0.00 H +ATOM 1189 HD13 LEU A 73 43.672 -77.431 -19.931 1.00 0.00 H +ATOM 1190 HD21 LEU A 73 46.057 -78.918 -19.828 1.00 0.00 H +ATOM 1191 HD22 LEU A 73 45.018 -79.567 -18.561 1.00 0.00 H +ATOM 1192 HD23 LEU A 73 46.651 -79.039 -18.172 1.00 0.00 H +ATOM 1193 N ARG A 74 49.040 -75.776 -20.566 0.45 33.82 N +ATOM 1194 CA ARG A 74 49.846 -74.904 -21.424 0.45 35.33 C +ATOM 1195 C ARG A 74 49.591 -75.223 -22.895 0.45 36.22 C +ATOM 1196 O ARG A 74 49.647 -76.381 -23.310 0.45 36.70 O +ATOM 1197 CB ARG A 74 51.330 -75.100 -21.094 0.45 36.91 C +ATOM 1198 CG ARG A 74 52.195 -74.198 -21.979 0.45 38.62 C +ATOM 1199 CD ARG A 74 53.666 -74.401 -21.617 0.45 39.75 C +ATOM 1200 NE ARG A 74 53.884 -74.057 -20.213 0.45 41.13 N +ATOM 1201 CZ ARG A 74 54.838 -74.644 -19.494 0.45 41.91 C +ATOM 1202 NH1 ARG A 74 54.665 -75.859 -19.050 0.45 41.93 N +ATOM 1203 NH2 ARG A 74 55.947 -74.006 -19.236 0.45 42.75 N +ATOM 1204 H ARG A 74 49.072 -76.745 -20.705 1.00 0.00 H +ATOM 1205 HA ARG A 74 49.584 -73.870 -21.243 1.00 0.00 H +ATOM 1206 HB2 ARG A 74 51.501 -74.851 -20.056 1.00 0.00 H +ATOM 1207 HB3 ARG A 74 51.601 -76.131 -21.263 1.00 0.00 H +ATOM 1208 HG2 ARG A 74 52.044 -74.453 -23.018 1.00 0.00 H +ATOM 1209 HG3 ARG A 74 51.925 -73.165 -21.818 1.00 0.00 H +ATOM 1210 HD2 ARG A 74 53.934 -75.434 -21.782 1.00 0.00 H +ATOM 1211 HD3 ARG A 74 54.278 -73.768 -22.243 1.00 0.00 H +ATOM 1212 HE ARG A 74 53.315 -73.379 -19.792 1.00 0.00 H +ATOM 1213 HH11 ARG A 74 53.815 -76.348 -19.250 1.00 0.00 H +ATOM 1214 HH12 ARG A 74 55.380 -76.300 -18.508 1.00 0.00 H +ATOM 1215 HH21 ARG A 74 56.080 -73.076 -19.579 1.00 0.00 H +ATOM 1216 HH22 ARG A 74 56.663 -74.446 -18.694 1.00 0.00 H +ATOM 1217 N GLY A 75 49.312 -74.183 -23.678 0.25 36.31 N +ATOM 1218 CA GLY A 75 49.051 -74.346 -25.107 0.25 36.07 C +ATOM 1219 C GLY A 75 50.342 -74.238 -25.911 0.25 36.16 C +ATOM 1220 O GLY A 75 51.420 -74.039 -25.350 0.25 36.26 O +ATOM 1221 H GLY A 75 49.284 -73.285 -23.287 1.00 0.00 H +ATOM 1222 HA2 GLY A 75 48.602 -75.314 -25.282 1.00 0.00 H +ATOM 1223 HA3 GLY A 75 48.369 -73.575 -25.431 1.00 0.00 H +ATOM 1224 N GLY A 76 50.226 -74.370 -27.229 0.25 36.05 N +ATOM 1225 CA GLY A 76 51.392 -74.285 -28.102 0.25 36.19 C +ATOM 1226 C GLY A 76 51.862 -72.843 -28.251 0.25 36.20 C +ATOM 1227 O GLY A 76 51.195 -71.966 -27.730 1.00 0.00 O +ATOM 1228 OXT GLY A 76 52.883 -72.638 -28.887 1.00 0.00 O +ATOM 1229 H GLY A 76 49.341 -74.527 -27.621 1.00 0.00 H +ATOM 1230 HA2 GLY A 76 52.192 -74.878 -27.682 1.00 0.00 H +ATOM 1231 HA3 GLY A 76 51.135 -74.673 -29.075 1.00 0.00 H +TER 1232 GLY A 76 +ENDMDL +MODEL 10 +ATOM 1 N MET A 1 53.579 -87.805 9.683 1.00 9.67 N +ATOM 2 CA MET A 1 52.285 -87.087 9.857 1.00 10.38 C +ATOM 3 C MET A 1 51.483 -87.158 8.563 1.00 9.62 C +ATOM 4 O MET A 1 52.047 -87.267 7.475 1.00 9.62 O +ATOM 5 CB MET A 1 52.558 -85.625 10.218 1.00 13.77 C +ATOM 6 CG MET A 1 53.411 -84.970 9.131 1.00 16.29 C +ATOM 7 SD MET A 1 53.926 -83.325 9.690 1.00 17.17 S +ATOM 8 CE MET A 1 53.868 -82.498 8.081 1.00 16.11 C +ATOM 9 H1 MET A 1 53.399 -88.823 9.576 1.00 0.00 H +ATOM 10 H2 MET A 1 54.179 -87.644 10.519 1.00 0.00 H +ATOM 11 H3 MET A 1 54.063 -87.450 8.835 1.00 0.00 H +ATOM 12 HA MET A 1 51.725 -87.553 10.654 1.00 0.00 H +ATOM 13 HB2 MET A 1 51.620 -85.096 10.303 1.00 0.00 H +ATOM 14 HB3 MET A 1 53.082 -85.578 11.158 1.00 0.00 H +ATOM 15 HG2 MET A 1 54.286 -85.577 8.947 1.00 0.00 H +ATOM 16 HG3 MET A 1 52.836 -84.881 8.222 1.00 0.00 H +ATOM 17 HE1 MET A 1 52.879 -82.605 7.658 1.00 0.00 H +ATOM 18 HE2 MET A 1 54.592 -82.945 7.419 1.00 0.00 H +ATOM 19 HE3 MET A 1 54.098 -81.449 8.209 1.00 0.00 H +ATOM 20 N GLN A 2 50.160 -87.096 8.691 1.00 9.27 N +ATOM 21 CA GLN A 2 49.270 -87.155 7.530 1.00 9.07 C +ATOM 22 C GLN A 2 48.831 -85.753 7.129 1.00 8.72 C +ATOM 23 O GLN A 2 48.552 -84.901 7.977 1.00 8.22 O +ATOM 24 CB GLN A 2 48.035 -87.995 7.867 1.00 14.46 C +ATOM 25 CG GLN A 2 48.438 -89.465 7.999 1.00 17.01 C +ATOM 26 CD GLN A 2 47.282 -90.283 8.570 1.00 20.10 C +ATOM 27 OE1 GLN A 2 47.339 -91.512 8.582 1.00 21.89 O +ATOM 28 NE2 GLN A 2 46.228 -89.674 9.043 1.00 19.49 N +ATOM 29 H GLN A 2 49.779 -87.023 9.591 1.00 0.00 H +ATOM 30 HA GLN A 2 49.793 -87.627 6.708 1.00 0.00 H +ATOM 31 HB2 GLN A 2 47.615 -87.651 8.801 1.00 0.00 H +ATOM 32 HB3 GLN A 2 47.302 -87.892 7.081 1.00 0.00 H +ATOM 33 HG2 GLN A 2 48.701 -89.852 7.024 1.00 0.00 H +ATOM 34 HG3 GLN A 2 49.291 -89.545 8.656 1.00 0.00 H +ATOM 35 HE21 GLN A 2 46.179 -88.696 9.030 1.00 0.00 H +ATOM 36 HE22 GLN A 2 45.485 -90.196 9.410 1.00 0.00 H +ATOM 37 N ILE A 3 48.748 -85.537 5.813 1.00 5.87 N +ATOM 38 CA ILE A 3 48.313 -84.258 5.258 1.00 5.07 C +ATOM 39 C ILE A 3 47.222 -84.500 4.217 1.00 4.01 C +ATOM 40 O ILE A 3 46.997 -85.637 3.792 1.00 4.61 O +ATOM 41 CB ILE A 3 49.495 -83.486 4.654 1.00 6.55 C +ATOM 42 CG1 ILE A 3 50.101 -84.232 3.460 1.00 4.72 C +ATOM 43 CG2 ILE A 3 50.573 -83.302 5.726 1.00 5.58 C +ATOM 44 CD1 ILE A 3 51.025 -83.277 2.702 1.00 10.83 C +ATOM 45 H ILE A 3 48.960 -86.265 5.195 1.00 0.00 H +ATOM 46 HA ILE A 3 47.883 -83.648 6.042 1.00 0.00 H +ATOM 47 HB ILE A 3 49.147 -82.512 4.336 1.00 0.00 H +ATOM 48 HG12 ILE A 3 50.668 -85.080 3.815 1.00 0.00 H +ATOM 49 HG13 ILE A 3 49.322 -84.570 2.797 1.00 0.00 H +ATOM 50 HG21 ILE A 3 50.129 -82.887 6.618 1.00 0.00 H +ATOM 51 HG22 ILE A 3 51.336 -82.632 5.358 1.00 0.00 H +ATOM 52 HG23 ILE A 3 51.018 -84.260 5.959 1.00 0.00 H +ATOM 53 HD11 ILE A 3 51.764 -82.877 3.381 1.00 0.00 H +ATOM 54 HD12 ILE A 3 50.442 -82.465 2.290 1.00 0.00 H +ATOM 55 HD13 ILE A 3 51.519 -83.809 1.903 1.00 0.00 H +ATOM 56 N PHE A 4 46.552 -83.421 3.805 1.00 4.55 N +ATOM 57 CA PHE A 4 45.482 -83.520 2.804 1.00 4.68 C +ATOM 58 C PHE A 4 45.756 -82.599 1.621 1.00 5.30 C +ATOM 59 O PHE A 4 46.156 -81.460 1.802 1.00 5.58 O +ATOM 60 CB PHE A 4 44.149 -83.122 3.442 1.00 4.83 C +ATOM 61 CG PHE A 4 43.808 -84.079 4.559 1.00 7.97 C +ATOM 62 CD1 PHE A 4 43.190 -85.301 4.266 1.00 6.69 C +ATOM 63 CD2 PHE A 4 44.105 -83.746 5.887 1.00 8.34 C +ATOM 64 CE1 PHE A 4 42.869 -86.190 5.299 1.00 9.10 C +ATOM 65 CE2 PHE A 4 43.784 -84.635 6.920 1.00 10.61 C +ATOM 66 CZ PHE A 4 43.166 -85.857 6.626 1.00 8.90 C +ATOM 67 H PHE A 4 46.796 -82.541 4.145 1.00 0.00 H +ATOM 68 HA PHE A 4 45.409 -84.537 2.450 1.00 0.00 H +ATOM 69 HB2 PHE A 4 44.226 -82.122 3.839 1.00 0.00 H +ATOM 70 HB3 PHE A 4 43.371 -83.146 2.699 1.00 0.00 H +ATOM 71 HD1 PHE A 4 42.961 -85.558 3.243 1.00 0.00 H +ATOM 72 HD2 PHE A 4 44.581 -82.803 6.113 1.00 0.00 H +ATOM 73 HE1 PHE A 4 42.392 -87.132 5.072 1.00 0.00 H +ATOM 74 HE2 PHE A 4 44.013 -84.379 7.944 1.00 0.00 H +ATOM 75 HZ PHE A 4 42.919 -86.543 7.423 1.00 0.00 H +ATOM 76 N VAL A 5 45.498 -83.091 0.405 1.00 4.44 N +ATOM 77 CA VAL A 5 45.677 -82.275 -0.806 1.00 3.87 C +ATOM 78 C VAL A 5 44.340 -82.174 -1.534 1.00 4.93 C +ATOM 79 O VAL A 5 43.744 -83.187 -1.887 1.00 6.84 O +ATOM 80 CB VAL A 5 46.721 -82.888 -1.744 1.00 2.99 C +ATOM 81 CG1 VAL A 5 46.912 -81.956 -2.945 1.00 5.28 C +ATOM 82 CG2 VAL A 5 48.060 -83.022 -1.015 1.00 9.13 C +ATOM 83 H VAL A 5 45.150 -84.001 0.316 1.00 0.00 H +ATOM 84 HA VAL A 5 46.001 -81.283 -0.530 1.00 0.00 H +ATOM 85 HB VAL A 5 46.384 -83.857 -2.083 1.00 0.00 H +ATOM 86 HG11 VAL A 5 47.066 -80.946 -2.597 1.00 0.00 H +ATOM 87 HG12 VAL A 5 46.034 -81.990 -3.573 1.00 0.00 H +ATOM 88 HG13 VAL A 5 47.773 -82.274 -3.516 1.00 0.00 H +ATOM 89 HG21 VAL A 5 48.736 -83.614 -1.613 1.00 0.00 H +ATOM 90 HG22 VAL A 5 47.906 -83.502 -0.060 1.00 0.00 H +ATOM 91 HG23 VAL A 5 48.486 -82.039 -0.861 1.00 0.00 H +ATOM 92 N LYS A 6 43.882 -80.948 -1.789 1.00 6.04 N +ATOM 93 CA LYS A 6 42.622 -80.743 -2.511 1.00 6.12 C +ATOM 94 C LYS A 6 42.910 -80.396 -3.972 1.00 6.57 C +ATOM 95 O LYS A 6 43.815 -79.621 -4.266 1.00 5.76 O +ATOM 96 CB LYS A 6 41.799 -79.604 -1.868 1.00 7.45 C +ATOM 97 CG LYS A 6 40.895 -80.156 -0.748 1.00 11.12 C +ATOM 98 CD LYS A 6 39.877 -79.094 -0.317 1.00 14.54 C +ATOM 99 CE LYS A 6 40.576 -77.756 -0.071 1.00 18.84 C +ATOM 100 NZ LYS A 6 39.692 -76.877 0.745 1.00 20.55 N +ATOM 101 H LYS A 6 44.407 -80.170 -1.511 1.00 0.00 H +ATOM 102 HA LYS A 6 42.047 -81.656 -2.484 1.00 0.00 H +ATOM 103 HB2 LYS A 6 42.479 -78.878 -1.446 1.00 0.00 H +ATOM 104 HB3 LYS A 6 41.192 -79.130 -2.626 1.00 0.00 H +ATOM 105 HG2 LYS A 6 40.357 -81.019 -1.112 1.00 0.00 H +ATOM 106 HG3 LYS A 6 41.493 -80.439 0.105 1.00 0.00 H +ATOM 107 HD2 LYS A 6 39.135 -78.976 -1.093 1.00 0.00 H +ATOM 108 HD3 LYS A 6 39.395 -79.416 0.594 1.00 0.00 H +ATOM 109 HE2 LYS A 6 41.503 -77.923 0.455 1.00 0.00 H +ATOM 110 HE3 LYS A 6 40.779 -77.281 -1.020 1.00 0.00 H +ATOM 111 HZ1 LYS A 6 40.083 -75.914 0.765 1.00 0.00 H +ATOM 112 HZ2 LYS A 6 39.635 -77.250 1.715 1.00 0.00 H +ATOM 113 HZ3 LYS A 6 38.742 -76.854 0.325 1.00 0.00 H +ATOM 114 N THR A 7 42.120 -80.966 -4.882 1.00 7.41 N +ATOM 115 CA THR A 7 42.289 -80.698 -6.311 1.00 7.48 C +ATOM 116 C THR A 7 41.284 -79.652 -6.779 1.00 8.75 C +ATOM 117 O THR A 7 40.283 -79.383 -6.115 1.00 8.58 O +ATOM 118 CB THR A 7 42.093 -81.979 -7.123 1.00 9.61 C +ATOM 119 OG1 THR A 7 40.725 -82.360 -7.095 1.00 11.78 O +ATOM 120 CG2 THR A 7 42.956 -83.110 -6.560 1.00 9.17 C +ATOM 121 H THR A 7 41.409 -81.565 -4.584 1.00 0.00 H +ATOM 122 HA THR A 7 43.289 -80.323 -6.484 1.00 0.00 H +ATOM 123 HB THR A 7 42.399 -81.801 -8.143 1.00 0.00 H +ATOM 124 HG1 THR A 7 40.238 -81.683 -6.619 1.00 0.00 H +ATOM 125 HG21 THR A 7 42.889 -83.971 -7.208 1.00 0.00 H +ATOM 126 HG22 THR A 7 42.604 -83.374 -5.574 1.00 0.00 H +ATOM 127 HG23 THR A 7 43.983 -82.783 -6.500 1.00 0.00 H +ATOM 128 N LEU A 8 41.573 -79.080 -7.926 1.00 9.84 N +ATOM 129 CA LEU A 8 40.697 -78.063 -8.491 1.00 14.15 C +ATOM 130 C LEU A 8 39.339 -78.657 -8.843 1.00 17.37 C +ATOM 131 O LEU A 8 38.392 -77.922 -9.120 1.00 17.01 O +ATOM 132 CB LEU A 8 41.351 -77.398 -9.712 1.00 16.63 C +ATOM 133 CG LEU A 8 41.572 -78.418 -10.852 1.00 18.88 C +ATOM 134 CD1 LEU A 8 40.389 -78.388 -11.837 1.00 19.31 C +ATOM 135 CD2 LEU A 8 42.860 -78.064 -11.606 1.00 18.59 C +ATOM 136 H LEU A 8 42.412 -79.334 -8.402 1.00 0.00 H +ATOM 137 HA LEU A 8 40.540 -77.305 -7.755 1.00 0.00 H +ATOM 138 HB2 LEU A 8 40.715 -76.594 -10.059 1.00 0.00 H +ATOM 139 HB3 LEU A 8 42.302 -76.983 -9.407 1.00 0.00 H +ATOM 140 HG LEU A 8 41.673 -79.411 -10.438 1.00 0.00 H +ATOM 141 HD11 LEU A 8 39.476 -78.179 -11.301 1.00 0.00 H +ATOM 142 HD12 LEU A 8 40.305 -79.345 -12.327 1.00 0.00 H +ATOM 143 HD13 LEU A 8 40.548 -77.617 -12.579 1.00 0.00 H +ATOM 144 HD21 LEU A 8 43.702 -78.158 -10.936 1.00 0.00 H +ATOM 145 HD22 LEU A 8 42.797 -77.048 -11.964 1.00 0.00 H +ATOM 146 HD23 LEU A 8 42.984 -78.736 -12.440 1.00 0.00 H +ATOM 147 N THR A 9 39.236 -79.992 -8.824 1.00 18.33 N +ATOM 148 CA THR A 9 37.964 -80.656 -9.138 1.00 19.24 C +ATOM 149 C THR A 9 37.201 -81.001 -7.862 1.00 19.48 C +ATOM 150 O THR A 9 36.090 -81.530 -7.914 1.00 23.14 O +ATOM 151 CB THR A 9 38.175 -81.896 -10.010 1.00 18.97 C +ATOM 152 OG1 THR A 9 38.898 -82.869 -9.267 1.00 20.24 O +ATOM 153 CG2 THR A 9 38.966 -81.528 -11.264 1.00 19.70 C +ATOM 154 H THR A 9 40.017 -80.534 -8.585 1.00 0.00 H +ATOM 155 HA THR A 9 37.329 -79.952 -9.659 1.00 0.00 H +ATOM 156 HB THR A 9 37.218 -82.304 -10.292 1.00 0.00 H +ATOM 157 HG1 THR A 9 39.550 -82.411 -8.733 1.00 0.00 H +ATOM 158 HG21 THR A 9 39.967 -81.234 -10.985 1.00 0.00 H +ATOM 159 HG22 THR A 9 38.477 -80.709 -11.771 1.00 0.00 H +ATOM 160 HG23 THR A 9 39.013 -82.383 -11.923 1.00 0.00 H +ATOM 161 N GLY A 10 37.780 -80.640 -6.718 1.00 19.43 N +ATOM 162 CA GLY A 10 37.125 -80.850 -5.427 1.00 18.74 C +ATOM 163 C GLY A 10 37.457 -82.185 -4.766 1.00 17.62 C +ATOM 164 O GLY A 10 36.814 -82.584 -3.795 1.00 19.74 O +ATOM 165 H GLY A 10 38.645 -80.181 -6.745 1.00 0.00 H +ATOM 166 HA2 GLY A 10 37.432 -80.054 -4.760 1.00 0.00 H +ATOM 167 HA3 GLY A 10 36.054 -80.788 -5.560 1.00 0.00 H +ATOM 168 N LYS A 11 38.464 -82.873 -5.300 1.00 13.56 N +ATOM 169 CA LYS A 11 38.852 -84.167 -4.732 1.00 11.91 C +ATOM 170 C LYS A 11 39.888 -83.957 -3.636 1.00 10.18 C +ATOM 171 O LYS A 11 40.760 -83.108 -3.780 1.00 9.10 O +ATOM 172 CB LYS A 11 39.459 -85.073 -5.806 1.00 13.43 C +ATOM 173 CG LYS A 11 39.628 -86.492 -5.260 1.00 16.69 C +ATOM 174 CD LYS A 11 40.236 -87.382 -6.347 1.00 17.92 C +ATOM 175 CE LYS A 11 40.331 -88.821 -5.839 1.00 20.81 C +ATOM 176 NZ LYS A 11 40.831 -89.702 -6.933 1.00 21.93 N +ATOM 177 H LYS A 11 38.966 -82.512 -6.062 1.00 0.00 H +ATOM 178 HA LYS A 11 37.972 -84.651 -4.328 1.00 0.00 H +ATOM 179 HB2 LYS A 11 38.817 -85.088 -6.674 1.00 0.00 H +ATOM 180 HB3 LYS A 11 40.424 -84.684 -6.094 1.00 0.00 H +ATOM 181 HG2 LYS A 11 40.282 -86.473 -4.400 1.00 0.00 H +ATOM 182 HG3 LYS A 11 38.665 -86.886 -4.972 1.00 0.00 H +ATOM 183 HD2 LYS A 11 39.610 -87.350 -7.228 1.00 0.00 H +ATOM 184 HD3 LYS A 11 41.224 -87.023 -6.594 1.00 0.00 H +ATOM 185 HE2 LYS A 11 41.012 -88.864 -5.002 1.00 0.00 H +ATOM 186 HE3 LYS A 11 39.354 -89.157 -5.525 1.00 0.00 H +ATOM 187 HZ1 LYS A 11 40.534 -89.317 -7.851 1.00 0.00 H +ATOM 188 HZ2 LYS A 11 40.439 -90.658 -6.813 1.00 0.00 H +ATOM 189 HZ3 LYS A 11 41.869 -89.745 -6.897 1.00 0.00 H +ATOM 190 N THR A 12 39.813 -84.740 -2.552 1.00 9.63 N +ATOM 191 CA THR A 12 40.799 -84.604 -1.465 1.00 9.85 C +ATOM 192 C THR A 12 41.629 -85.877 -1.365 1.00 11.66 C +ATOM 193 O THR A 12 41.083 -86.974 -1.238 1.00 12.33 O +ATOM 194 CB THR A 12 40.103 -84.328 -0.128 1.00 10.85 C +ATOM 195 OG1 THR A 12 39.358 -83.121 -0.226 1.00 10.91 O +ATOM 196 CG2 THR A 12 41.172 -84.171 0.957 1.00 9.63 C +ATOM 197 H THR A 12 39.108 -85.417 -2.488 1.00 0.00 H +ATOM 198 HA THR A 12 41.462 -83.780 -1.693 1.00 0.00 H +ATOM 199 HB THR A 12 39.448 -85.147 0.124 1.00 0.00 H +ATOM 200 HG1 THR A 12 39.849 -82.432 0.227 1.00 0.00 H +ATOM 201 HG21 THR A 12 40.723 -83.759 1.849 1.00 0.00 H +ATOM 202 HG22 THR A 12 41.948 -83.506 0.606 1.00 0.00 H +ATOM 203 HG23 THR A 12 41.601 -85.136 1.183 1.00 0.00 H +ATOM 204 N ILE A 13 42.954 -85.725 -1.395 1.00 10.42 N +ATOM 205 CA ILE A 13 43.860 -86.868 -1.276 1.00 11.84 C +ATOM 206 C ILE A 13 44.589 -86.806 0.059 1.00 10.55 C +ATOM 207 O ILE A 13 45.049 -85.745 0.477 1.00 11.92 O +ATOM 208 CB ILE A 13 44.919 -86.878 -2.388 1.00 14.86 C +ATOM 209 CG1 ILE A 13 44.252 -86.587 -3.734 1.00 14.87 C +ATOM 210 CG2 ILE A 13 45.594 -88.251 -2.439 1.00 17.08 C +ATOM 211 CD1 ILE A 13 45.302 -86.605 -4.846 1.00 16.46 C +ATOM 212 H ILE A 13 43.330 -84.825 -1.488 1.00 0.00 H +ATOM 213 HA ILE A 13 43.292 -87.788 -1.309 1.00 0.00 H +ATOM 214 HB ILE A 13 45.664 -86.120 -2.186 1.00 0.00 H +ATOM 215 HG12 ILE A 13 43.501 -87.335 -3.935 1.00 0.00 H +ATOM 216 HG13 ILE A 13 43.792 -85.611 -3.700 1.00 0.00 H +ATOM 217 HG21 ILE A 13 46.495 -88.189 -3.032 1.00 0.00 H +ATOM 218 HG22 ILE A 13 44.920 -88.967 -2.882 1.00 0.00 H +ATOM 219 HG23 ILE A 13 45.846 -88.565 -1.436 1.00 0.00 H +ATOM 220 HD11 ILE A 13 45.621 -87.621 -5.023 1.00 0.00 H +ATOM 221 HD12 ILE A 13 46.151 -86.007 -4.550 1.00 0.00 H +ATOM 222 HD13 ILE A 13 44.873 -86.199 -5.750 1.00 0.00 H +ATOM 223 N THR A 14 44.715 -87.960 0.711 1.00 9.39 N +ATOM 224 CA THR A 14 45.422 -88.032 1.988 1.00 9.63 C +ATOM 225 C THR A 14 46.784 -88.658 1.747 1.00 11.20 C +ATOM 226 O THR A 14 46.878 -89.717 1.126 1.00 11.63 O +ATOM 227 CB THR A 14 44.633 -88.885 2.984 1.00 10.38 C +ATOM 228 OG1 THR A 14 43.355 -88.302 3.192 1.00 16.30 O +ATOM 229 CG2 THR A 14 45.389 -88.953 4.312 1.00 11.66 C +ATOM 230 H THR A 14 44.347 -88.778 0.333 1.00 0.00 H +ATOM 231 HA THR A 14 45.552 -87.037 2.395 1.00 0.00 H +ATOM 232 HB THR A 14 44.516 -89.882 2.590 1.00 0.00 H +ATOM 233 HG1 THR A 14 42.724 -89.013 3.328 1.00 0.00 H +ATOM 234 HG21 THR A 14 45.724 -87.964 4.587 1.00 0.00 H +ATOM 235 HG22 THR A 14 46.243 -89.607 4.207 1.00 0.00 H +ATOM 236 HG23 THR A 14 44.733 -89.338 5.080 1.00 0.00 H +ATOM 237 N LEU A 15 47.843 -88.017 2.246 1.00 8.29 N +ATOM 238 CA LEU A 15 49.205 -88.537 2.071 1.00 9.03 C +ATOM 239 C LEU A 15 49.859 -88.746 3.432 1.00 8.59 C +ATOM 240 O LEU A 15 49.624 -87.982 4.368 1.00 7.79 O +ATOM 241 CB LEU A 15 50.120 -87.527 1.320 1.00 11.08 C +ATOM 242 CG LEU A 15 49.830 -87.333 -0.212 1.00 15.79 C +ATOM 243 CD1 LEU A 15 49.040 -88.482 -0.840 1.00 15.88 C +ATOM 244 CD2 LEU A 15 49.074 -86.020 -0.444 1.00 15.27 C +ATOM 245 H LEU A 15 47.711 -87.192 2.756 1.00 0.00 H +ATOM 246 HA LEU A 15 49.183 -89.474 1.543 1.00 0.00 H +ATOM 247 HB2 LEU A 15 50.033 -86.571 1.812 1.00 0.00 H +ATOM 248 HB3 LEU A 15 51.148 -87.862 1.432 1.00 0.00 H +ATOM 249 HG LEU A 15 50.788 -87.286 -0.713 1.00 0.00 H +ATOM 250 HD11 LEU A 15 49.547 -89.415 -0.661 1.00 0.00 H +ATOM 251 HD12 LEU A 15 48.970 -88.319 -1.906 1.00 0.00 H +ATOM 252 HD13 LEU A 15 48.055 -88.514 -0.428 1.00 0.00 H +ATOM 253 HD21 LEU A 15 48.788 -85.950 -1.483 1.00 0.00 H +ATOM 254 HD22 LEU A 15 49.713 -85.188 -0.188 1.00 0.00 H +ATOM 255 HD23 LEU A 15 48.190 -86.000 0.175 1.00 0.00 H +ATOM 256 N GLU A 16 50.756 -89.727 3.503 1.00 11.04 N +ATOM 257 CA GLU A 16 51.528 -89.961 4.718 1.00 11.50 C +ATOM 258 C GLU A 16 52.902 -89.375 4.429 1.00 10.13 C +ATOM 259 O GLU A 16 53.550 -89.759 3.455 1.00 9.83 O +ATOM 260 CB GLU A 16 51.624 -91.455 5.043 1.00 17.22 C +ATOM 261 CG GLU A 16 52.440 -91.650 6.322 1.00 23.33 C +ATOM 262 CD GLU A 16 52.541 -93.136 6.652 1.00 26.99 C +ATOM 263 OE1 GLU A 16 51.848 -93.912 6.016 1.00 28.86 O +ATOM 264 OE2 GLU A 16 53.309 -93.474 7.538 1.00 28.90 O +ATOM 265 H GLU A 16 50.950 -90.262 2.704 1.00 0.00 H +ATOM 266 HA GLU A 16 51.076 -89.423 5.544 1.00 0.00 H +ATOM 267 HB2 GLU A 16 50.632 -91.858 5.181 1.00 0.00 H +ATOM 268 HB3 GLU A 16 52.111 -91.969 4.227 1.00 0.00 H +ATOM 269 HG2 GLU A 16 53.431 -91.246 6.181 1.00 0.00 H +ATOM 270 HG3 GLU A 16 51.955 -91.136 7.138 1.00 0.00 H +ATOM 271 N VAL A 17 53.334 -88.418 5.244 1.00 8.99 N +ATOM 272 CA VAL A 17 54.624 -87.762 5.023 1.00 8.85 C +ATOM 273 C VAL A 17 55.359 -87.517 6.334 1.00 8.04 C +ATOM 274 O VAL A 17 54.789 -87.623 7.420 1.00 8.99 O +ATOM 275 CB VAL A 17 54.396 -86.409 4.344 1.00 9.78 C +ATOM 276 CG1 VAL A 17 53.740 -86.601 2.975 1.00 12.05 C +ATOM 277 CG2 VAL A 17 53.486 -85.558 5.234 1.00 10.54 C +ATOM 278 H VAL A 17 52.783 -88.147 6.007 1.00 0.00 H +ATOM 279 HA VAL A 17 55.241 -88.373 4.374 1.00 0.00 H +ATOM 280 HB VAL A 17 55.344 -85.908 4.219 1.00 0.00 H +ATOM 281 HG11 VAL A 17 54.399 -87.171 2.337 1.00 0.00 H +ATOM 282 HG12 VAL A 17 53.553 -85.636 2.527 1.00 0.00 H +ATOM 283 HG13 VAL A 17 52.806 -87.130 3.093 1.00 0.00 H +ATOM 284 HG21 VAL A 17 52.603 -86.123 5.491 1.00 0.00 H +ATOM 285 HG22 VAL A 17 53.197 -84.663 4.702 1.00 0.00 H +ATOM 286 HG23 VAL A 17 54.014 -85.286 6.136 1.00 0.00 H +ATOM 287 N GLU A 18 56.624 -87.127 6.201 1.00 7.29 N +ATOM 288 CA GLU A 18 57.461 -86.786 7.351 1.00 7.08 C +ATOM 289 C GLU A 18 57.855 -85.309 7.208 1.00 6.45 C +ATOM 290 O GLU A 18 57.956 -84.827 6.080 1.00 5.28 O +ATOM 291 CB GLU A 18 58.712 -87.670 7.381 1.00 10.28 C +ATOM 292 CG GLU A 18 58.312 -89.122 7.649 1.00 12.65 C +ATOM 293 CD GLU A 18 57.948 -89.299 9.119 1.00 14.15 C +ATOM 294 OE1 GLU A 18 58.847 -89.543 9.906 1.00 14.33 O +ATOM 295 OE2 GLU A 18 56.775 -89.188 9.435 1.00 18.17 O +ATOM 296 H GLU A 18 56.998 -87.028 5.296 1.00 0.00 H +ATOM 297 HA GLU A 18 56.888 -86.931 8.251 1.00 0.00 H +ATOM 298 HB2 GLU A 18 59.224 -87.610 6.430 1.00 0.00 H +ATOM 299 HB3 GLU A 18 59.373 -87.325 8.160 1.00 0.00 H +ATOM 300 HG2 GLU A 18 57.461 -89.379 7.035 1.00 0.00 H +ATOM 301 HG3 GLU A 18 59.139 -89.772 7.405 1.00 0.00 H +ATOM 302 N PRO A 19 58.064 -84.558 8.271 1.00 7.24 N +ATOM 303 CA PRO A 19 58.424 -83.125 8.120 1.00 7.07 C +ATOM 304 C PRO A 19 59.684 -82.906 7.286 1.00 6.65 C +ATOM 305 O PRO A 19 59.874 -81.835 6.707 1.00 6.37 O +ATOM 306 CB PRO A 19 58.607 -82.588 9.554 1.00 7.61 C +ATOM 307 CG PRO A 19 57.903 -83.594 10.421 1.00 8.16 C +ATOM 308 CD PRO A 19 57.990 -84.944 9.689 1.00 7.49 C +ATOM 309 HA PRO A 19 57.596 -82.600 7.663 1.00 0.00 H +ATOM 310 HB2 PRO A 19 59.659 -82.539 9.812 1.00 0.00 H +ATOM 311 HB3 PRO A 19 58.148 -81.615 9.663 1.00 0.00 H +ATOM 312 HG2 PRO A 19 58.369 -83.665 11.395 1.00 0.00 H +ATOM 313 HG3 PRO A 19 56.863 -83.321 10.530 1.00 0.00 H +ATOM 314 HD2 PRO A 19 58.886 -85.489 9.961 1.00 0.00 H +ATOM 315 HD3 PRO A 19 57.105 -85.524 9.872 1.00 0.00 H +ATOM 316 N SER A 20 60.553 -83.915 7.243 1.00 6.80 N +ATOM 317 CA SER A 20 61.803 -83.809 6.495 1.00 6.28 C +ATOM 318 C SER A 20 61.616 -84.177 5.028 1.00 8.45 C +ATOM 319 O SER A 20 62.563 -84.099 4.246 1.00 7.26 O +ATOM 320 CB SER A 20 62.872 -84.701 7.126 1.00 8.57 C +ATOM 321 OG SER A 20 64.158 -84.184 6.810 1.00 11.13 O +ATOM 322 H SER A 20 60.358 -84.739 7.737 1.00 0.00 H +ATOM 323 HA SER A 20 62.149 -82.786 6.545 1.00 0.00 H +ATOM 324 HB2 SER A 20 62.747 -84.703 8.193 1.00 0.00 H +ATOM 325 HB3 SER A 20 62.778 -85.711 6.749 1.00 0.00 H +ATOM 326 HG SER A 20 64.781 -84.520 7.459 1.00 0.00 H +ATOM 327 N ASP A 21 60.400 -84.551 4.638 1.00 7.50 N +ATOM 328 CA ASP A 21 60.148 -84.885 3.244 1.00 7.70 C +ATOM 329 C ASP A 21 60.205 -83.600 2.443 1.00 7.08 C +ATOM 330 O ASP A 21 59.755 -82.534 2.886 1.00 8.11 O +ATOM 331 CB ASP A 21 58.769 -85.538 3.092 1.00 11.00 C +ATOM 332 CG ASP A 21 58.819 -86.998 3.537 1.00 15.32 C +ATOM 333 OD1 ASP A 21 59.912 -87.529 3.654 1.00 18.03 O +ATOM 334 OD2 ASP A 21 57.761 -87.565 3.756 1.00 14.36 O +ATOM 335 H ASP A 21 59.652 -84.563 5.271 1.00 0.00 H +ATOM 336 HA ASP A 21 60.910 -85.568 2.897 1.00 0.00 H +ATOM 337 HB2 ASP A 21 58.055 -85.007 3.706 1.00 0.00 H +ATOM 338 HB3 ASP A 21 58.460 -85.487 2.059 1.00 0.00 H +ATOM 339 N THR A 22 60.743 -83.735 1.232 1.00 5.37 N +ATOM 340 CA THR A 22 60.845 -82.617 0.318 1.00 6.01 C +ATOM 341 C THR A 22 59.559 -82.484 -0.484 1.00 8.01 C +ATOM 342 O THR A 22 58.820 -83.446 -0.659 1.00 8.11 O +ATOM 343 CB THR A 22 62.004 -82.809 -0.654 1.00 8.92 C +ATOM 344 OG1 THR A 22 61.776 -83.969 -1.440 1.00 10.22 O +ATOM 345 CG2 THR A 22 63.333 -82.948 0.092 1.00 9.65 C +ATOM 346 H THR A 22 61.060 -84.616 0.944 1.00 0.00 H +ATOM 347 HA THR A 22 61.012 -81.719 0.872 1.00 0.00 H +ATOM 348 HB THR A 22 62.054 -81.944 -1.295 1.00 0.00 H +ATOM 349 HG1 THR A 22 61.565 -83.686 -2.332 1.00 0.00 H +ATOM 350 HG21 THR A 22 63.683 -81.970 0.392 1.00 0.00 H +ATOM 351 HG22 THR A 22 64.064 -83.408 -0.557 1.00 0.00 H +ATOM 352 HG23 THR A 22 63.192 -83.564 0.968 1.00 0.00 H +ATOM 353 N ILE A 23 59.320 -81.291 -0.989 1.00 8.32 N +ATOM 354 CA ILE A 23 58.143 -81.032 -1.808 1.00 9.92 C +ATOM 355 C ILE A 23 58.197 -81.901 -3.063 1.00 10.01 C +ATOM 356 O ILE A 23 57.179 -82.439 -3.490 1.00 8.71 O +ATOM 357 CB ILE A 23 58.088 -79.543 -2.149 1.00 10.78 C +ATOM 358 CG1 ILE A 23 57.840 -78.721 -0.870 1.00 11.38 C +ATOM 359 CG2 ILE A 23 56.993 -79.271 -3.183 1.00 10.90 C +ATOM 360 CD1 ILE A 23 56.532 -79.130 -0.181 1.00 12.30 C +ATOM 361 H ILE A 23 59.959 -80.562 -0.815 1.00 0.00 H +ATOM 362 HA ILE A 23 57.254 -81.308 -1.270 1.00 0.00 H +ATOM 363 HB ILE A 23 59.033 -79.258 -2.561 1.00 0.00 H +ATOM 364 HG12 ILE A 23 58.665 -78.884 -0.198 1.00 0.00 H +ATOM 365 HG13 ILE A 23 57.795 -77.672 -1.115 1.00 0.00 H +ATOM 366 HG21 ILE A 23 56.831 -78.206 -3.263 1.00 0.00 H +ATOM 367 HG22 ILE A 23 56.077 -79.751 -2.872 1.00 0.00 H +ATOM 368 HG23 ILE A 23 57.298 -79.662 -4.142 1.00 0.00 H +ATOM 369 HD11 ILE A 23 55.801 -79.430 -0.916 1.00 0.00 H +ATOM 370 HD12 ILE A 23 56.148 -78.294 0.384 1.00 0.00 H +ATOM 371 HD13 ILE A 23 56.728 -79.951 0.487 1.00 0.00 H +ATOM 372 N GLU A 24 59.390 -82.065 -3.634 1.00 9.54 N +ATOM 373 CA GLU A 24 59.540 -82.912 -4.818 1.00 11.81 C +ATOM 374 C GLU A 24 59.097 -84.325 -4.462 1.00 11.14 C +ATOM 375 O GLU A 24 58.476 -85.011 -5.268 1.00 10.62 O +ATOM 376 CB GLU A 24 60.998 -82.925 -5.283 1.00 19.24 C +ATOM 377 CG GLU A 24 61.135 -83.753 -6.568 1.00 27.76 C +ATOM 378 CD GLU A 24 61.174 -85.247 -6.249 1.00 32.92 C +ATOM 379 OE1 GLU A 24 61.310 -85.587 -5.085 1.00 34.80 O +ATOM 380 OE2 GLU A 24 61.066 -86.031 -7.178 1.00 36.51 O +ATOM 381 H GLU A 24 60.178 -81.634 -3.243 1.00 0.00 H +ATOM 382 HA GLU A 24 58.901 -82.528 -5.599 1.00 0.00 H +ATOM 383 HB2 GLU A 24 61.320 -81.914 -5.471 1.00 0.00 H +ATOM 384 HB3 GLU A 24 61.616 -83.355 -4.510 1.00 0.00 H +ATOM 385 HG2 GLU A 24 60.300 -83.550 -7.223 1.00 0.00 H +ATOM 386 HG3 GLU A 24 62.047 -83.472 -7.074 1.00 0.00 H +ATOM 387 N ASN A 25 59.415 -84.748 -3.246 1.00 9.43 N +ATOM 388 CA ASN A 25 59.021 -86.084 -2.807 1.00 10.96 C +ATOM 389 C ASN A 25 57.497 -86.154 -2.708 1.00 9.68 C +ATOM 390 O ASN A 25 56.889 -87.136 -3.125 1.00 9.33 O +ATOM 391 CB ASN A 25 59.654 -86.428 -1.457 1.00 16.78 C +ATOM 392 CG ASN A 25 59.225 -87.827 -1.025 1.00 22.31 C +ATOM 393 OD1 ASN A 25 58.321 -87.974 -0.202 1.00 25.66 O +ATOM 394 ND2 ASN A 25 59.823 -88.869 -1.536 1.00 24.70 N +ATOM 395 H ASN A 25 59.913 -84.154 -2.636 1.00 0.00 H +ATOM 396 HA ASN A 25 59.347 -86.798 -3.548 1.00 0.00 H +ATOM 397 HB2 ASN A 25 60.730 -86.393 -1.545 1.00 0.00 H +ATOM 398 HB3 ASN A 25 59.332 -85.714 -0.716 1.00 0.00 H +ATOM 399 HD21 ASN A 25 60.542 -88.749 -2.192 1.00 0.00 H +ATOM 400 HD22 ASN A 25 59.554 -89.771 -1.264 1.00 0.00 H +ATOM 401 N VAL A 26 56.884 -85.101 -2.165 1.00 6.52 N +ATOM 402 CA VAL A 26 55.428 -85.060 -2.037 1.00 5.53 C +ATOM 403 C VAL A 26 54.783 -85.136 -3.421 1.00 4.42 C +ATOM 404 O VAL A 26 53.824 -85.886 -3.620 1.00 3.40 O +ATOM 405 CB VAL A 26 54.972 -83.791 -1.310 1.00 3.86 C +ATOM 406 CG1 VAL A 26 53.445 -83.682 -1.362 1.00 7.25 C +ATOM 407 CG2 VAL A 26 55.441 -83.829 0.147 1.00 8.12 C +ATOM 408 H VAL A 26 57.418 -84.338 -1.857 1.00 0.00 H +ATOM 409 HA VAL A 26 55.086 -85.936 -1.507 1.00 0.00 H +ATOM 410 HB VAL A 26 55.402 -82.930 -1.801 1.00 0.00 H +ATOM 411 HG11 VAL A 26 53.138 -83.394 -2.356 1.00 0.00 H +ATOM 412 HG12 VAL A 26 53.113 -82.938 -0.653 1.00 0.00 H +ATOM 413 HG13 VAL A 26 53.007 -84.637 -1.112 1.00 0.00 H +ATOM 414 HG21 VAL A 26 55.242 -84.804 0.564 1.00 0.00 H +ATOM 415 HG22 VAL A 26 54.911 -83.079 0.714 1.00 0.00 H +ATOM 416 HG23 VAL A 26 56.502 -83.628 0.189 1.00 0.00 H +ATOM 417 N LYS A 27 55.315 -84.376 -4.392 1.00 2.64 N +ATOM 418 CA LYS A 27 54.779 -84.395 -5.748 1.00 4.14 C +ATOM 419 C LYS A 27 54.883 -85.811 -6.308 1.00 5.58 C +ATOM 420 O LYS A 27 53.986 -86.285 -7.000 1.00 4.11 O +ATOM 421 CB LYS A 27 55.588 -83.484 -6.679 1.00 3.97 C +ATOM 422 CG LYS A 27 55.420 -81.986 -6.341 1.00 7.45 C +ATOM 423 CD LYS A 27 55.450 -81.176 -7.657 1.00 9.02 C +ATOM 424 CE LYS A 27 55.770 -79.700 -7.372 1.00 12.90 C +ATOM 425 NZ LYS A 27 54.671 -79.100 -6.566 1.00 15.47 N +ATOM 426 H LYS A 27 56.080 -83.801 -4.196 1.00 0.00 H +ATOM 427 HA LYS A 27 53.747 -84.080 -5.740 1.00 0.00 H +ATOM 428 HB2 LYS A 27 56.633 -83.750 -6.614 1.00 0.00 H +ATOM 429 HB3 LYS A 27 55.247 -83.667 -7.689 1.00 0.00 H +ATOM 430 HG2 LYS A 27 54.477 -81.787 -5.857 1.00 0.00 H +ATOM 431 HG3 LYS A 27 56.251 -81.622 -5.749 1.00 0.00 H +ATOM 432 HD2 LYS A 27 56.207 -81.581 -8.313 1.00 0.00 H +ATOM 433 HD3 LYS A 27 54.490 -81.244 -8.135 1.00 0.00 H +ATOM 434 HE2 LYS A 27 56.701 -79.626 -6.826 1.00 0.00 H +ATOM 435 HE3 LYS A 27 55.862 -79.167 -8.307 1.00 0.00 H +ATOM 436 HZ1 LYS A 27 54.589 -78.089 -6.792 1.00 0.00 H +ATOM 437 HZ2 LYS A 27 54.882 -79.214 -5.553 1.00 0.00 H +ATOM 438 HZ3 LYS A 27 53.775 -79.576 -6.791 1.00 0.00 H +ATOM 439 N ALA A 28 56.001 -86.468 -6.011 1.00 6.61 N +ATOM 440 CA ALA A 28 56.231 -87.819 -6.501 1.00 7.74 C +ATOM 441 C ALA A 28 55.181 -88.776 -5.949 1.00 9.17 C +ATOM 442 O ALA A 28 54.710 -89.665 -6.656 1.00 11.45 O +ATOM 443 CB ALA A 28 57.638 -88.293 -6.132 1.00 7.68 C +ATOM 444 H ALA A 28 56.687 -86.031 -5.467 1.00 0.00 H +ATOM 445 HA ALA A 28 56.145 -87.810 -7.578 1.00 0.00 H +ATOM 446 HB1 ALA A 28 58.343 -87.492 -6.299 1.00 0.00 H +ATOM 447 HB2 ALA A 28 57.905 -89.141 -6.745 1.00 0.00 H +ATOM 448 HB3 ALA A 28 57.660 -88.581 -5.091 1.00 0.00 H +ATOM 449 N LYS A 29 54.799 -88.576 -4.697 1.00 8.96 N +ATOM 450 CA LYS A 29 53.780 -89.418 -4.086 1.00 7.90 C +ATOM 451 C LYS A 29 52.442 -89.213 -4.797 1.00 6.92 C +ATOM 452 O LYS A 29 51.715 -90.169 -5.051 1.00 6.87 O +ATOM 453 CB LYS A 29 53.617 -89.072 -2.602 1.00 10.28 C +ATOM 454 CG LYS A 29 54.849 -89.517 -1.811 1.00 14.94 C +ATOM 455 CD LYS A 29 54.704 -89.052 -0.356 1.00 19.69 C +ATOM 456 CE LYS A 29 55.802 -89.675 0.518 1.00 22.63 C +ATOM 457 NZ LYS A 29 56.057 -88.790 1.690 1.00 24.98 N +ATOM 458 H LYS A 29 55.191 -87.837 -4.184 1.00 0.00 H +ATOM 459 HA LYS A 29 54.071 -90.452 -4.186 1.00 0.00 H +ATOM 460 HB2 LYS A 29 53.491 -88.004 -2.497 1.00 0.00 H +ATOM 461 HB3 LYS A 29 52.743 -89.573 -2.215 1.00 0.00 H +ATOM 462 HG2 LYS A 29 54.929 -90.594 -1.842 1.00 0.00 H +ATOM 463 HG3 LYS A 29 55.735 -89.076 -2.241 1.00 0.00 H +ATOM 464 HD2 LYS A 29 54.785 -87.976 -0.318 1.00 0.00 H +ATOM 465 HD3 LYS A 29 53.735 -89.351 0.019 1.00 0.00 H +ATOM 466 HE2 LYS A 29 55.480 -90.644 0.869 1.00 0.00 H +ATOM 467 HE3 LYS A 29 56.712 -89.781 -0.054 1.00 0.00 H +ATOM 468 HZ1 LYS A 29 56.947 -89.068 2.148 1.00 0.00 H +ATOM 469 HZ2 LYS A 29 55.273 -88.880 2.368 1.00 0.00 H +ATOM 470 HZ3 LYS A 29 56.127 -87.803 1.370 1.00 0.00 H +ATOM 471 N ILE A 30 52.148 -87.957 -5.164 1.00 4.57 N +ATOM 472 CA ILE A 30 50.918 -87.640 -5.894 1.00 5.58 C +ATOM 473 C ILE A 30 50.951 -88.298 -7.281 1.00 7.26 C +ATOM 474 O ILE A 30 49.938 -88.815 -7.742 1.00 9.46 O +ATOM 475 CB ILE A 30 50.729 -86.122 -5.995 1.00 5.36 C +ATOM 476 CG1 ILE A 30 50.392 -85.596 -4.589 1.00 2.94 C +ATOM 477 CG2 ILE A 30 49.581 -85.811 -6.969 1.00 2.78 C +ATOM 478 CD1 ILE A 30 50.187 -84.080 -4.609 1.00 2.00 C +ATOM 479 H ILE A 30 52.781 -87.238 -4.958 1.00 0.00 H +ATOM 480 HA ILE A 30 50.063 -88.054 -5.371 1.00 0.00 H +ATOM 481 HB ILE A 30 51.644 -85.666 -6.344 1.00 0.00 H +ATOM 482 HG12 ILE A 30 49.486 -86.069 -4.239 1.00 0.00 H +ATOM 483 HG13 ILE A 30 51.207 -85.837 -3.922 1.00 0.00 H +ATOM 484 HG21 ILE A 30 49.307 -84.771 -6.899 1.00 0.00 H +ATOM 485 HG22 ILE A 30 48.726 -86.423 -6.723 1.00 0.00 H +ATOM 486 HG23 ILE A 30 49.898 -86.029 -7.979 1.00 0.00 H +ATOM 487 HD11 ILE A 30 49.174 -83.862 -4.917 1.00 0.00 H +ATOM 488 HD12 ILE A 30 50.882 -83.628 -5.301 1.00 0.00 H +ATOM 489 HD13 ILE A 30 50.354 -83.683 -3.619 1.00 0.00 H +ATOM 490 N GLN A 31 52.111 -88.288 -7.939 1.00 7.06 N +ATOM 491 CA GLN A 31 52.239 -88.906 -9.266 1.00 8.67 C +ATOM 492 C GLN A 31 51.903 -90.390 -9.175 1.00 10.90 C +ATOM 493 O GLN A 31 51.204 -90.942 -10.024 1.00 9.63 O +ATOM 494 CB GLN A 31 53.682 -88.743 -9.758 1.00 9.12 C +ATOM 495 CG GLN A 31 53.864 -89.441 -11.112 1.00 10.76 C +ATOM 496 CD GLN A 31 55.271 -89.186 -11.642 1.00 13.78 C +ATOM 497 OE1 GLN A 31 56.206 -89.004 -10.861 1.00 14.48 O +ATOM 498 NE2 GLN A 31 55.484 -89.180 -12.930 1.00 14.76 N +ATOM 499 H GLN A 31 52.897 -87.867 -7.535 1.00 0.00 H +ATOM 500 HA GLN A 31 51.561 -88.420 -9.950 1.00 0.00 H +ATOM 501 HB2 GLN A 31 53.905 -87.692 -9.868 1.00 0.00 H +ATOM 502 HB3 GLN A 31 54.357 -89.180 -9.038 1.00 0.00 H +ATOM 503 HG2 GLN A 31 53.716 -90.504 -10.995 1.00 0.00 H +ATOM 504 HG3 GLN A 31 53.143 -89.054 -11.818 1.00 0.00 H +ATOM 505 HE21 GLN A 31 54.743 -89.340 -13.550 1.00 0.00 H +ATOM 506 HE22 GLN A 31 56.386 -89.015 -13.276 1.00 0.00 H +ATOM 507 N ASP A 32 52.438 -91.020 -8.152 1.00 10.93 N +ATOM 508 CA ASP A 32 52.224 -92.448 -7.966 1.00 14.01 C +ATOM 509 C ASP A 32 50.739 -92.761 -7.793 1.00 14.04 C +ATOM 510 O ASP A 32 50.249 -93.775 -8.288 1.00 13.39 O +ATOM 511 CB ASP A 32 52.997 -92.931 -6.736 1.00 18.01 C +ATOM 512 CG ASP A 32 52.781 -94.427 -6.538 1.00 24.33 C +ATOM 513 OD1 ASP A 32 53.333 -95.193 -7.311 1.00 26.29 O +ATOM 514 OD2 ASP A 32 52.069 -94.785 -5.614 1.00 25.17 O +ATOM 515 H ASP A 32 53.014 -90.520 -7.530 1.00 0.00 H +ATOM 516 HA ASP A 32 52.593 -92.972 -8.834 1.00 0.00 H +ATOM 517 HB2 ASP A 32 54.050 -92.737 -6.877 1.00 0.00 H +ATOM 518 HB3 ASP A 32 52.648 -92.401 -5.863 1.00 0.00 H +ATOM 519 N LYS A 33 50.042 -91.910 -7.047 1.00 14.22 N +ATOM 520 CA LYS A 33 48.623 -92.127 -6.761 1.00 14.00 C +ATOM 521 C LYS A 33 47.680 -91.668 -7.886 1.00 12.37 C +ATOM 522 O LYS A 33 46.650 -92.304 -8.114 1.00 12.17 O +ATOM 523 CB LYS A 33 48.235 -91.373 -5.483 1.00 18.62 C +ATOM 524 CG LYS A 33 49.147 -91.784 -4.295 1.00 24.00 C +ATOM 525 CD LYS A 33 48.297 -92.126 -3.063 1.00 27.61 C +ATOM 526 CE LYS A 33 49.210 -92.327 -1.853 1.00 27.64 C +ATOM 527 NZ LYS A 33 48.381 -92.529 -0.631 1.00 30.06 N +ATOM 528 H LYS A 33 50.499 -91.143 -6.642 1.00 0.00 H +ATOM 529 HA LYS A 33 48.459 -93.181 -6.611 1.00 0.00 H +ATOM 530 HB2 LYS A 33 48.334 -90.317 -5.693 1.00 0.00 H +ATOM 531 HB3 LYS A 33 47.204 -91.586 -5.245 1.00 0.00 H +ATOM 532 HG2 LYS A 33 49.742 -92.647 -4.563 1.00 0.00 H +ATOM 533 HG3 LYS A 33 49.804 -90.965 -4.046 1.00 0.00 H +ATOM 534 HD2 LYS A 33 47.608 -91.318 -2.866 1.00 0.00 H +ATOM 535 HD3 LYS A 33 47.745 -93.035 -3.250 1.00 0.00 H +ATOM 536 HE2 LYS A 33 49.832 -93.195 -2.012 1.00 0.00 H +ATOM 537 HE3 LYS A 33 49.833 -91.457 -1.726 1.00 0.00 H +ATOM 538 HZ1 LYS A 33 48.521 -91.730 0.019 1.00 0.00 H +ATOM 539 HZ2 LYS A 33 48.665 -93.414 -0.162 1.00 0.00 H +ATOM 540 HZ3 LYS A 33 47.378 -92.584 -0.897 1.00 0.00 H +ATOM 541 N GLU A 34 47.967 -90.526 -8.519 1.00 10.11 N +ATOM 542 CA GLU A 34 47.050 -89.963 -9.533 1.00 10.07 C +ATOM 543 C GLU A 34 47.559 -89.970 -10.982 1.00 9.32 C +ATOM 544 O GLU A 34 46.773 -89.806 -11.915 1.00 11.61 O +ATOM 545 CB GLU A 34 46.718 -88.531 -9.096 1.00 14.77 C +ATOM 546 CG GLU A 34 45.903 -88.585 -7.796 1.00 18.75 C +ATOM 547 CD GLU A 34 44.504 -89.135 -8.064 1.00 22.28 C +ATOM 548 OE1 GLU A 34 44.083 -89.096 -9.208 1.00 21.95 O +ATOM 549 OE2 GLU A 34 43.873 -89.581 -7.120 1.00 25.19 O +ATOM 550 H GLU A 34 48.761 -90.014 -8.248 1.00 0.00 H +ATOM 551 HA GLU A 34 46.127 -90.522 -9.518 1.00 0.00 H +ATOM 552 HB2 GLU A 34 47.641 -87.997 -8.915 1.00 0.00 H +ATOM 553 HB3 GLU A 34 46.161 -88.041 -9.878 1.00 0.00 H +ATOM 554 HG2 GLU A 34 46.429 -89.262 -7.138 1.00 0.00 H +ATOM 555 HG3 GLU A 34 45.835 -87.599 -7.362 1.00 0.00 H +ATOM 556 N GLY A 35 48.854 -90.195 -11.174 1.00 7.22 N +ATOM 557 CA GLY A 35 49.414 -90.261 -12.529 1.00 6.29 C +ATOM 558 C GLY A 35 49.717 -88.883 -13.133 1.00 6.93 C +ATOM 559 O GLY A 35 49.990 -88.764 -14.328 1.00 7.41 O +ATOM 560 H GLY A 35 49.447 -90.346 -10.406 1.00 0.00 H +ATOM 561 HA2 GLY A 35 50.329 -90.832 -12.491 1.00 0.00 H +ATOM 562 HA3 GLY A 35 48.711 -90.765 -13.178 1.00 0.00 H +ATOM 563 N ILE A 36 49.663 -87.853 -12.299 1.00 5.86 N +ATOM 564 CA ILE A 36 49.930 -86.485 -12.758 1.00 6.07 C +ATOM 565 C ILE A 36 51.444 -86.204 -12.704 1.00 6.36 C +ATOM 566 O ILE A 36 52.019 -86.219 -11.615 1.00 6.18 O +ATOM 567 CB ILE A 36 49.216 -85.494 -11.830 1.00 7.47 C +ATOM 568 CG1 ILE A 36 47.727 -85.876 -11.664 1.00 8.52 C +ATOM 569 CG2 ILE A 36 49.312 -84.083 -12.431 1.00 7.36 C +ATOM 570 CD1 ILE A 36 47.199 -85.310 -10.341 1.00 9.49 C +ATOM 571 H ILE A 36 49.424 -88.007 -11.358 1.00 0.00 H +ATOM 572 HA ILE A 36 49.549 -86.358 -13.754 1.00 0.00 H +ATOM 573 HB ILE A 36 49.703 -85.507 -10.864 1.00 0.00 H +ATOM 574 HG12 ILE A 36 47.150 -85.470 -12.484 1.00 0.00 H +ATOM 575 HG13 ILE A 36 47.619 -86.949 -11.653 1.00 0.00 H +ATOM 576 HG21 ILE A 36 50.331 -83.878 -12.727 1.00 0.00 H +ATOM 577 HG22 ILE A 36 48.996 -83.359 -11.700 1.00 0.00 H +ATOM 578 HG23 ILE A 36 48.670 -84.019 -13.298 1.00 0.00 H +ATOM 579 HD11 ILE A 36 47.342 -84.242 -10.327 1.00 0.00 H +ATOM 580 HD12 ILE A 36 47.739 -85.753 -9.519 1.00 0.00 H +ATOM 581 HD13 ILE A 36 46.147 -85.535 -10.246 1.00 0.00 H +ATOM 582 N PRO A 37 52.120 -85.942 -13.813 1.00 8.65 N +ATOM 583 CA PRO A 37 53.590 -85.662 -13.773 1.00 9.18 C +ATOM 584 C PRO A 37 53.930 -84.436 -12.887 1.00 9.85 C +ATOM 585 O PRO A 37 53.265 -83.405 -12.985 1.00 8.51 O +ATOM 586 CB PRO A 37 53.981 -85.417 -15.242 1.00 11.42 C +ATOM 587 CG PRO A 37 52.866 -85.997 -16.055 1.00 9.27 C +ATOM 588 CD PRO A 37 51.602 -85.897 -15.195 1.00 8.33 C +ATOM 589 HA PRO A 37 54.080 -86.529 -13.395 1.00 0.00 H +ATOM 590 HB2 PRO A 37 54.072 -84.353 -15.436 1.00 0.00 H +ATOM 591 HB3 PRO A 37 54.911 -85.917 -15.475 1.00 0.00 H +ATOM 592 HG2 PRO A 37 52.743 -85.443 -16.977 1.00 0.00 H +ATOM 593 HG3 PRO A 37 53.067 -87.036 -16.275 1.00 0.00 H +ATOM 594 HD2 PRO A 37 51.082 -84.963 -15.369 1.00 0.00 H +ATOM 595 HD3 PRO A 37 50.961 -86.741 -15.387 1.00 0.00 H +ATOM 596 N PRO A 38 54.942 -84.524 -12.026 1.00 8.71 N +ATOM 597 CA PRO A 38 55.343 -83.388 -11.124 1.00 9.08 C +ATOM 598 C PRO A 38 55.510 -82.036 -11.836 1.00 9.28 C +ATOM 599 O PRO A 38 55.320 -80.991 -11.213 1.00 6.50 O +ATOM 600 CB PRO A 38 56.694 -83.833 -10.548 1.00 10.31 C +ATOM 601 CG PRO A 38 56.657 -85.321 -10.574 1.00 10.81 C +ATOM 602 CD PRO A 38 55.811 -85.707 -11.792 1.00 12.00 C +ATOM 603 HA PRO A 38 54.604 -83.258 -10.357 1.00 0.00 H +ATOM 604 HB2 PRO A 38 57.507 -83.469 -11.166 1.00 0.00 H +ATOM 605 HB3 PRO A 38 56.810 -83.480 -9.537 1.00 0.00 H +ATOM 606 HG2 PRO A 38 57.659 -85.721 -10.669 1.00 0.00 H +ATOM 607 HG3 PRO A 38 56.188 -85.697 -9.675 1.00 0.00 H +ATOM 608 HD2 PRO A 38 56.439 -85.893 -12.654 1.00 0.00 H +ATOM 609 HD3 PRO A 38 55.213 -86.572 -11.555 1.00 0.00 H +ATOM 610 N ASP A 39 55.896 -82.035 -13.101 1.00 11.20 N +ATOM 611 CA ASP A 39 56.111 -80.767 -13.802 1.00 14.96 C +ATOM 612 C ASP A 39 54.791 -80.060 -14.109 1.00 13.99 C +ATOM 613 O ASP A 39 54.780 -78.871 -14.427 1.00 13.75 O +ATOM 614 CB ASP A 39 56.901 -81.020 -15.087 1.00 24.16 C +ATOM 615 CG ASP A 39 56.037 -81.775 -16.092 1.00 31.06 C +ATOM 616 OD1 ASP A 39 56.059 -82.995 -16.064 1.00 34.22 O +ATOM 617 OD2 ASP A 39 55.368 -81.123 -16.875 1.00 35.55 O +ATOM 618 H ASP A 39 56.072 -82.887 -13.559 1.00 0.00 H +ATOM 619 HA ASP A 39 56.701 -80.142 -13.149 1.00 0.00 H +ATOM 620 HB2 ASP A 39 57.204 -80.075 -15.513 1.00 0.00 H +ATOM 621 HB3 ASP A 39 57.778 -81.607 -14.858 1.00 0.00 H +ATOM 622 N GLN A 40 53.678 -80.794 -14.024 1.00 11.60 N +ATOM 623 CA GLN A 40 52.357 -80.216 -14.309 1.00 10.76 C +ATOM 624 C GLN A 40 51.610 -79.853 -13.028 1.00 8.01 C +ATOM 625 O GLN A 40 50.465 -79.404 -13.077 1.00 8.96 O +ATOM 626 CB GLN A 40 51.510 -81.196 -15.126 1.00 11.14 C +ATOM 627 CG GLN A 40 52.101 -81.337 -16.526 1.00 14.85 C +ATOM 628 CD GLN A 40 51.195 -82.208 -17.392 1.00 16.11 C +ATOM 629 OE1 GLN A 40 50.097 -81.790 -17.760 1.00 20.52 O +ATOM 630 NE2 GLN A 40 51.594 -83.400 -17.742 1.00 18.16 N +ATOM 631 H GLN A 40 53.741 -81.735 -13.759 1.00 0.00 H +ATOM 632 HA GLN A 40 52.491 -79.310 -14.885 1.00 0.00 H +ATOM 633 HB2 GLN A 40 51.501 -82.158 -14.636 1.00 0.00 H +ATOM 634 HB3 GLN A 40 50.500 -80.823 -15.201 1.00 0.00 H +ATOM 635 HG2 GLN A 40 52.195 -80.355 -16.961 1.00 0.00 H +ATOM 636 HG3 GLN A 40 53.077 -81.795 -16.463 1.00 0.00 H +ATOM 637 HE21 GLN A 40 52.469 -83.728 -17.449 1.00 0.00 H +ATOM 638 HE22 GLN A 40 51.018 -83.967 -18.296 1.00 0.00 H +ATOM 639 N GLN A 41 52.244 -80.081 -11.886 1.00 6.52 N +ATOM 640 CA GLN A 41 51.605 -79.807 -10.593 1.00 3.87 C +ATOM 641 C GLN A 41 52.163 -78.578 -9.876 1.00 4.79 C +ATOM 642 O GLN A 41 53.374 -78.365 -9.813 1.00 6.34 O +ATOM 643 CB GLN A 41 51.799 -81.018 -9.682 1.00 4.20 C +ATOM 644 CG GLN A 41 50.943 -82.179 -10.171 1.00 3.20 C +ATOM 645 CD GLN A 41 51.110 -83.369 -9.232 1.00 4.89 C +ATOM 646 OE1 GLN A 41 50.713 -83.304 -8.070 1.00 5.21 O +ATOM 647 NE2 GLN A 41 51.674 -84.460 -9.671 1.00 7.13 N +ATOM 648 H GLN A 41 53.147 -80.467 -11.916 1.00 0.00 H +ATOM 649 HA GLN A 41 50.542 -79.668 -10.736 1.00 0.00 H +ATOM 650 HB2 GLN A 41 52.835 -81.311 -9.705 1.00 0.00 H +ATOM 651 HB3 GLN A 41 51.519 -80.766 -8.670 1.00 0.00 H +ATOM 652 HG2 GLN A 41 49.908 -81.879 -10.193 1.00 0.00 H +ATOM 653 HG3 GLN A 41 51.269 -82.473 -11.157 1.00 0.00 H +ATOM 654 HE21 GLN A 41 51.987 -84.510 -10.598 1.00 0.00 H +ATOM 655 HE22 GLN A 41 51.783 -85.229 -9.074 1.00 0.00 H +ATOM 656 N ARG A 42 51.243 -77.814 -9.277 1.00 5.73 N +ATOM 657 CA ARG A 42 51.586 -76.636 -8.479 1.00 6.97 C +ATOM 658 C ARG A 42 50.938 -76.789 -7.102 1.00 7.15 C +ATOM 659 O ARG A 42 49.722 -76.936 -7.002 1.00 7.33 O +ATOM 660 CB ARG A 42 51.077 -75.342 -9.127 1.00 13.23 C +ATOM 661 CG ARG A 42 51.988 -74.945 -10.285 1.00 21.27 C +ATOM 662 CD ARG A 42 51.484 -73.635 -10.891 1.00 26.14 C +ATOM 663 NE ARG A 42 52.337 -73.230 -12.003 1.00 32.26 N +ATOM 664 CZ ARG A 42 52.318 -71.983 -12.467 1.00 34.32 C +ATOM 665 NH1 ARG A 42 51.930 -71.004 -11.696 1.00 35.30 N +ATOM 666 NH2 ARG A 42 52.689 -71.738 -13.693 1.00 36.39 N +ATOM 667 H ARG A 42 50.301 -78.075 -9.345 1.00 0.00 H +ATOM 668 HA ARG A 42 52.652 -76.581 -8.358 1.00 0.00 H +ATOM 669 HB2 ARG A 42 50.087 -75.509 -9.514 1.00 0.00 H +ATOM 670 HB3 ARG A 42 51.055 -74.547 -8.398 1.00 0.00 H +ATOM 671 HG2 ARG A 42 52.996 -74.814 -9.922 1.00 0.00 H +ATOM 672 HG3 ARG A 42 51.969 -75.718 -11.037 1.00 0.00 H +ATOM 673 HD2 ARG A 42 50.474 -73.772 -11.249 1.00 0.00 H +ATOM 674 HD3 ARG A 42 51.491 -72.867 -10.132 1.00 0.00 H +ATOM 675 HE ARG A 42 52.935 -73.888 -12.416 1.00 0.00 H +ATOM 676 HH11 ARG A 42 51.648 -71.189 -10.755 1.00 0.00 H +ATOM 677 HH12 ARG A 42 51.915 -70.068 -12.047 1.00 0.00 H +ATOM 678 HH21 ARG A 42 52.989 -72.486 -14.285 1.00 0.00 H +ATOM 679 HH22 ARG A 42 52.675 -70.801 -14.041 1.00 0.00 H +ATOM 680 N LEU A 43 51.745 -76.767 -6.041 1.00 4.65 N +ATOM 681 CA LEU A 43 51.236 -76.917 -4.672 1.00 3.51 C +ATOM 682 C LEU A 43 51.248 -75.578 -3.943 1.00 5.56 C +ATOM 683 O LEU A 43 52.252 -74.866 -3.936 1.00 4.19 O +ATOM 684 CB LEU A 43 52.099 -77.942 -3.923 1.00 3.74 C +ATOM 685 CG LEU A 43 51.950 -79.351 -4.514 1.00 6.32 C +ATOM 686 CD1 LEU A 43 52.981 -80.271 -3.853 1.00 9.55 C +ATOM 687 CD2 LEU A 43 50.539 -79.899 -4.237 1.00 6.41 C +ATOM 688 H LEU A 43 52.708 -76.649 -6.181 1.00 0.00 H +ATOM 689 HA LEU A 43 50.217 -77.270 -4.706 1.00 0.00 H +ATOM 690 HB2 LEU A 43 53.136 -77.643 -3.967 1.00 0.00 H +ATOM 691 HB3 LEU A 43 51.764 -77.940 -2.897 1.00 0.00 H +ATOM 692 HG LEU A 43 52.126 -79.317 -5.580 1.00 0.00 H +ATOM 693 HD11 LEU A 43 52.818 -81.288 -4.179 1.00 0.00 H +ATOM 694 HD12 LEU A 43 52.877 -80.216 -2.780 1.00 0.00 H +ATOM 695 HD13 LEU A 43 53.975 -79.958 -4.136 1.00 0.00 H +ATOM 696 HD21 LEU A 43 50.544 -80.976 -4.328 1.00 0.00 H +ATOM 697 HD22 LEU A 43 49.848 -79.489 -4.951 1.00 0.00 H +ATOM 698 HD23 LEU A 43 50.229 -79.626 -3.239 1.00 0.00 H +ATOM 699 N ILE A 44 50.110 -75.247 -3.331 1.00 4.58 N +ATOM 700 CA ILE A 44 49.959 -73.990 -2.593 1.00 5.55 C +ATOM 701 C ILE A 44 49.534 -74.260 -1.149 1.00 5.46 C +ATOM 702 O ILE A 44 48.658 -75.088 -0.886 1.00 6.04 O +ATOM 703 CB ILE A 44 48.894 -73.100 -3.287 1.00 6.80 C +ATOM 704 CG1 ILE A 44 49.499 -72.341 -4.503 1.00 10.31 C +ATOM 705 CG2 ILE A 44 48.321 -72.064 -2.295 1.00 7.39 C +ATOM 706 CD1 ILE A 44 49.337 -73.137 -5.801 1.00 13.90 C +ATOM 707 H ILE A 44 49.346 -75.857 -3.388 1.00 0.00 H +ATOM 708 HA ILE A 44 50.900 -73.462 -2.575 1.00 0.00 H +ATOM 709 HB ILE A 44 48.086 -73.733 -3.627 1.00 0.00 H +ATOM 710 HG12 ILE A 44 48.992 -71.392 -4.603 1.00 0.00 H +ATOM 711 HG13 ILE A 44 50.544 -72.146 -4.346 1.00 0.00 H +ATOM 712 HG21 ILE A 44 47.809 -71.284 -2.841 1.00 0.00 H +ATOM 713 HG22 ILE A 44 49.126 -71.632 -1.720 1.00 0.00 H +ATOM 714 HG23 ILE A 44 47.624 -72.552 -1.629 1.00 0.00 H +ATOM 715 HD11 ILE A 44 48.428 -72.837 -6.300 1.00 0.00 H +ATOM 716 HD12 ILE A 44 49.298 -74.194 -5.580 1.00 0.00 H +ATOM 717 HD13 ILE A 44 50.184 -72.938 -6.442 1.00 0.00 H +ATOM 718 N PHE A 45 50.141 -73.514 -0.227 1.00 6.75 N +ATOM 719 CA PHE A 45 49.812 -73.618 1.192 1.00 4.70 C +ATOM 720 C PHE A 45 49.736 -72.220 1.788 1.00 6.34 C +ATOM 721 O PHE A 45 50.674 -71.431 1.670 1.00 5.45 O +ATOM 722 CB PHE A 45 50.856 -74.448 1.938 1.00 5.51 C +ATOM 723 CG PHE A 45 50.506 -74.495 3.408 1.00 5.98 C +ATOM 724 CD1 PHE A 45 49.438 -75.287 3.849 1.00 6.86 C +ATOM 725 CD2 PHE A 45 51.250 -73.749 4.331 1.00 5.87 C +ATOM 726 CE1 PHE A 45 49.115 -75.332 5.210 1.00 6.68 C +ATOM 727 CE2 PHE A 45 50.927 -73.794 5.692 1.00 6.64 C +ATOM 728 CZ PHE A 45 49.859 -74.586 6.132 1.00 6.84 C +ATOM 729 H PHE A 45 50.808 -72.856 -0.508 1.00 0.00 H +ATOM 730 HA PHE A 45 48.843 -74.091 1.295 1.00 0.00 H +ATOM 731 HB2 PHE A 45 50.868 -75.450 1.540 1.00 0.00 H +ATOM 732 HB3 PHE A 45 51.827 -74.001 1.813 1.00 0.00 H +ATOM 733 HD1 PHE A 45 48.864 -75.862 3.138 1.00 0.00 H +ATOM 734 HD2 PHE A 45 52.074 -73.138 3.992 1.00 0.00 H +ATOM 735 HE1 PHE A 45 48.291 -75.943 5.550 1.00 0.00 H +ATOM 736 HE2 PHE A 45 51.501 -73.218 6.403 1.00 0.00 H +ATOM 737 HZ PHE A 45 49.609 -74.621 7.182 1.00 0.00 H +ATOM 738 N ALA A 46 48.617 -71.922 2.428 1.00 6.53 N +ATOM 739 CA ALA A 46 48.414 -70.622 3.046 1.00 7.15 C +ATOM 740 C ALA A 46 48.746 -69.483 2.083 1.00 9.00 C +ATOM 741 O ALA A 46 49.261 -68.442 2.490 1.00 11.15 O +ATOM 742 CB ALA A 46 49.255 -70.523 4.321 1.00 8.99 C +ATOM 743 H ALA A 46 47.911 -72.598 2.498 1.00 0.00 H +ATOM 744 HA ALA A 46 47.374 -70.541 3.323 1.00 0.00 H +ATOM 745 HB1 ALA A 46 50.298 -70.427 4.057 1.00 0.00 H +ATOM 746 HB2 ALA A 46 49.114 -71.414 4.915 1.00 0.00 H +ATOM 747 HB3 ALA A 46 48.946 -69.659 4.890 1.00 0.00 H +ATOM 748 N GLY A 47 48.389 -69.668 0.809 1.00 9.35 N +ATOM 749 CA GLY A 47 48.593 -68.623 -0.197 1.00 11.68 C +ATOM 750 C GLY A 47 49.996 -68.595 -0.814 1.00 11.14 C +ATOM 751 O GLY A 47 50.270 -67.741 -1.658 1.00 13.93 O +ATOM 752 H GLY A 47 47.936 -70.497 0.550 1.00 0.00 H +ATOM 753 HA2 GLY A 47 47.878 -68.757 -0.995 1.00 0.00 H +ATOM 754 HA3 GLY A 47 48.403 -67.666 0.267 1.00 0.00 H +ATOM 755 N LYS A 48 50.897 -69.496 -0.401 1.00 10.47 N +ATOM 756 CA LYS A 48 52.269 -69.505 -0.942 1.00 8.82 C +ATOM 757 C LYS A 48 52.539 -70.749 -1.792 1.00 7.68 C +ATOM 758 O LYS A 48 52.165 -71.859 -1.419 1.00 6.47 O +ATOM 759 CB LYS A 48 53.276 -69.501 0.208 1.00 9.74 C +ATOM 760 CG LYS A 48 53.096 -68.253 1.076 1.00 14.14 C +ATOM 761 CD LYS A 48 54.102 -68.293 2.230 1.00 16.32 C +ATOM 762 CE LYS A 48 53.948 -67.041 3.099 1.00 20.04 C +ATOM 763 NZ LYS A 48 53.858 -65.842 2.218 1.00 23.92 N +ATOM 764 H LYS A 48 50.657 -70.145 0.288 1.00 0.00 H +ATOM 765 HA LYS A 48 52.431 -68.629 -1.553 1.00 0.00 H +ATOM 766 HB2 LYS A 48 53.095 -70.396 0.784 1.00 0.00 H +ATOM 767 HB3 LYS A 48 54.285 -69.539 -0.177 1.00 0.00 H +ATOM 768 HG2 LYS A 48 53.270 -67.370 0.478 1.00 0.00 H +ATOM 769 HG3 LYS A 48 52.093 -68.226 1.472 1.00 0.00 H +ATOM 770 HD2 LYS A 48 53.912 -69.177 2.821 1.00 0.00 H +ATOM 771 HD3 LYS A 48 55.108 -68.342 1.840 1.00 0.00 H +ATOM 772 HE2 LYS A 48 53.046 -67.112 3.688 1.00 0.00 H +ATOM 773 HE3 LYS A 48 54.811 -66.939 3.741 1.00 0.00 H +ATOM 774 HZ1 LYS A 48 53.031 -65.931 1.595 1.00 0.00 H +ATOM 775 HZ2 LYS A 48 54.721 -65.771 1.642 1.00 0.00 H +ATOM 776 HZ3 LYS A 48 53.759 -64.988 2.803 1.00 0.00 H +ATOM 777 N GLN A 49 53.228 -70.553 -2.919 1.00 8.89 N +ATOM 778 CA GLN A 49 53.584 -71.671 -3.794 1.00 7.18 C +ATOM 779 C GLN A 49 54.800 -72.364 -3.183 1.00 8.23 C +ATOM 780 O GLN A 49 55.784 -71.709 -2.838 1.00 9.70 O +ATOM 781 CB GLN A 49 53.877 -71.134 -5.197 1.00 11.67 C +ATOM 782 CG GLN A 49 54.008 -72.292 -6.189 1.00 15.82 C +ATOM 783 CD GLN A 49 54.128 -71.750 -7.609 1.00 20.21 C +ATOM 784 OE1 GLN A 49 54.881 -70.807 -7.853 1.00 23.23 O +ATOM 785 NE2 GLN A 49 53.425 -72.292 -8.566 1.00 20.67 N +ATOM 786 H GLN A 49 53.528 -69.649 -3.156 1.00 0.00 H +ATOM 787 HA GLN A 49 52.759 -72.371 -3.839 1.00 0.00 H +ATOM 788 HB2 GLN A 49 53.058 -70.486 -5.472 1.00 0.00 H +ATOM 789 HB3 GLN A 49 54.794 -70.563 -5.178 1.00 0.00 H +ATOM 790 HG2 GLN A 49 54.888 -72.871 -5.950 1.00 0.00 H +ATOM 791 HG3 GLN A 49 53.134 -72.923 -6.120 1.00 0.00 H +ATOM 792 HE21 GLN A 49 52.826 -73.043 -8.369 1.00 0.00 H +ATOM 793 HE22 GLN A 49 53.495 -71.948 -9.481 1.00 0.00 H +ATOM 794 N LEU A 50 54.727 -73.684 -3.032 1.00 6.51 N +ATOM 795 CA LEU A 50 55.829 -74.441 -2.437 1.00 7.41 C +ATOM 796 C LEU A 50 56.867 -74.848 -3.487 1.00 8.27 C +ATOM 797 O LEU A 50 56.517 -75.271 -4.589 1.00 8.34 O +ATOM 798 CB LEU A 50 55.278 -75.692 -1.755 1.00 7.13 C +ATOM 799 CG LEU A 50 54.135 -75.312 -0.810 1.00 7.53 C +ATOM 800 CD1 LEU A 50 53.548 -76.585 -0.192 1.00 8.14 C +ATOM 801 CD2 LEU A 50 54.658 -74.388 0.300 1.00 9.11 C +ATOM 802 H LEU A 50 53.913 -74.154 -3.308 1.00 0.00 H +ATOM 803 HA LEU A 50 56.315 -73.835 -1.686 1.00 0.00 H +ATOM 804 HB2 LEU A 50 54.916 -76.390 -2.497 1.00 0.00 H +ATOM 805 HB3 LEU A 50 56.070 -76.158 -1.196 1.00 0.00 H +ATOM 806 HG LEU A 50 53.370 -74.802 -1.379 1.00 0.00 H +ATOM 807 HD11 LEU A 50 54.224 -76.964 0.561 1.00 0.00 H +ATOM 808 HD12 LEU A 50 53.411 -77.330 -0.961 1.00 0.00 H +ATOM 809 HD13 LEU A 50 52.596 -76.358 0.262 1.00 0.00 H +ATOM 810 HD21 LEU A 50 54.699 -73.373 -0.067 1.00 0.00 H +ATOM 811 HD22 LEU A 50 55.644 -74.702 0.595 1.00 0.00 H +ATOM 812 HD23 LEU A 50 54.000 -74.433 1.153 1.00 0.00 H +ATOM 813 N GLU A 51 58.153 -74.702 -3.135 1.00 9.43 N +ATOM 814 CA GLU A 51 59.243 -75.045 -4.064 1.00 11.90 C +ATOM 815 C GLU A 51 59.711 -76.493 -3.894 1.00 11.49 C +ATOM 816 O GLU A 51 59.645 -77.056 -2.805 1.00 9.88 O +ATOM 817 CB GLU A 51 60.426 -74.095 -3.872 1.00 16.56 C +ATOM 818 CG GLU A 51 60.052 -72.701 -4.378 1.00 26.06 C +ATOM 819 CD GLU A 51 61.226 -71.746 -4.191 1.00 29.86 C +ATOM 820 OE1 GLU A 51 62.253 -72.191 -3.704 1.00 32.13 O +ATOM 821 OE2 GLU A 51 61.083 -70.586 -4.539 1.00 33.44 O +ATOM 822 H GLU A 51 58.373 -74.341 -2.252 1.00 0.00 H +ATOM 823 HA GLU A 51 58.869 -74.942 -5.072 1.00 0.00 H +ATOM 824 HB2 GLU A 51 60.683 -74.052 -2.824 1.00 0.00 H +ATOM 825 HB3 GLU A 51 61.271 -74.458 -4.438 1.00 0.00 H +ATOM 826 HG2 GLU A 51 59.808 -72.771 -5.428 1.00 0.00 H +ATOM 827 HG3 GLU A 51 59.193 -72.325 -3.842 1.00 0.00 H +ATOM 828 N ASP A 52 60.161 -77.084 -5.010 1.00 12.71 N +ATOM 829 CA ASP A 52 60.614 -78.481 -5.021 1.00 16.56 C +ATOM 830 C ASP A 52 61.891 -78.726 -4.197 1.00 15.83 C +ATOM 831 O ASP A 52 62.153 -79.860 -3.797 1.00 17.21 O +ATOM 832 CB ASP A 52 60.840 -78.930 -6.467 1.00 21.05 C +ATOM 833 CG ASP A 52 59.506 -79.069 -7.190 1.00 25.12 C +ATOM 834 OD1 ASP A 52 58.943 -80.149 -7.141 1.00 28.37 O +ATOM 835 OD2 ASP A 52 59.070 -78.096 -7.783 1.00 25.82 O +ATOM 836 H ASP A 52 60.175 -76.586 -5.846 1.00 0.00 H +ATOM 837 HA ASP A 52 59.848 -79.096 -4.594 1.00 0.00 H +ATOM 838 HB2 ASP A 52 61.451 -78.207 -6.981 1.00 0.00 H +ATOM 839 HB3 ASP A 52 61.335 -79.881 -6.471 1.00 0.00 H +ATOM 840 N GLY A 53 62.694 -77.692 -3.957 1.00 15.00 N +ATOM 841 CA GLY A 53 63.947 -77.860 -3.195 1.00 11.77 C +ATOM 842 C GLY A 53 63.780 -77.618 -1.686 1.00 11.10 C +ATOM 843 O GLY A 53 64.761 -77.680 -0.944 1.00 11.25 O +ATOM 844 H GLY A 53 62.457 -76.808 -4.306 1.00 0.00 H +ATOM 845 HA2 GLY A 53 64.317 -78.866 -3.340 1.00 0.00 H +ATOM 846 HA3 GLY A 53 64.674 -77.164 -3.585 1.00 0.00 H +ATOM 847 N ARG A 54 62.563 -77.355 -1.231 1.00 8.53 N +ATOM 848 CA ARG A 54 62.322 -77.120 0.211 1.00 9.05 C +ATOM 849 C ARG A 54 61.534 -78.279 0.848 1.00 8.96 C +ATOM 850 O ARG A 54 60.952 -79.103 0.143 1.00 11.60 O +ATOM 851 CB ARG A 54 61.528 -75.828 0.379 1.00 7.97 C +ATOM 852 CG ARG A 54 62.312 -74.597 -0.106 1.00 9.62 C +ATOM 853 CD ARG A 54 63.653 -74.466 0.623 1.00 12.20 C +ATOM 854 NE ARG A 54 64.167 -73.109 0.480 1.00 18.23 N +ATOM 855 CZ ARG A 54 65.067 -72.619 1.327 1.00 22.08 C +ATOM 856 NH1 ARG A 54 66.030 -73.380 1.772 1.00 23.38 N +ATOM 857 NH2 ARG A 54 64.985 -71.375 1.714 1.00 25.50 N +ATOM 858 H ARG A 54 61.806 -77.325 -1.860 1.00 0.00 H +ATOM 859 HA ARG A 54 63.260 -77.035 0.734 1.00 0.00 H +ATOM 860 HB2 ARG A 54 60.629 -75.910 -0.204 1.00 0.00 H +ATOM 861 HB3 ARG A 54 61.270 -75.700 1.419 1.00 0.00 H +ATOM 862 HG2 ARG A 54 62.457 -74.634 -1.176 1.00 0.00 H +ATOM 863 HG3 ARG A 54 61.718 -73.719 0.101 1.00 0.00 H +ATOM 864 HD2 ARG A 54 63.507 -74.682 1.670 1.00 0.00 H +ATOM 865 HD3 ARG A 54 64.368 -75.161 0.208 1.00 0.00 H +ATOM 866 HE ARG A 54 63.844 -72.547 -0.255 1.00 0.00 H +ATOM 867 HH11 ARG A 54 66.092 -74.333 1.475 1.00 0.00 H +ATOM 868 HH12 ARG A 54 66.706 -73.009 2.408 1.00 0.00 H +ATOM 869 HH21 ARG A 54 64.248 -70.793 1.371 1.00 0.00 H +ATOM 870 HH22 ARG A 54 65.660 -71.005 2.351 1.00 0.00 H +ATOM 871 N THR A 55 61.517 -78.328 2.200 1.00 9.05 N +ATOM 872 CA THR A 55 60.787 -79.383 2.934 1.00 9.03 C +ATOM 873 C THR A 55 59.516 -78.845 3.590 1.00 8.15 C +ATOM 874 O THR A 55 59.318 -77.638 3.715 1.00 5.91 O +ATOM 875 CB THR A 55 61.625 -79.993 4.067 1.00 11.15 C +ATOM 876 OG1 THR A 55 61.923 -78.996 5.035 1.00 11.95 O +ATOM 877 CG2 THR A 55 62.927 -80.581 3.513 1.00 11.71 C +ATOM 878 H THR A 55 61.994 -77.637 2.702 1.00 0.00 H +ATOM 879 HA THR A 55 60.513 -80.167 2.256 1.00 0.00 H +ATOM 880 HB THR A 55 61.052 -80.787 4.523 1.00 0.00 H +ATOM 881 HG1 THR A 55 62.151 -78.188 4.569 1.00 0.00 H +ATOM 882 HG21 THR A 55 62.735 -81.059 2.564 1.00 0.00 H +ATOM 883 HG22 THR A 55 63.314 -81.313 4.212 1.00 0.00 H +ATOM 884 HG23 THR A 55 63.652 -79.791 3.381 1.00 0.00 H +ATOM 885 N LEU A 56 58.674 -79.782 4.034 1.00 6.91 N +ATOM 886 CA LEU A 56 57.426 -79.421 4.718 1.00 8.29 C +ATOM 887 C LEU A 56 57.713 -78.611 5.982 1.00 8.05 C +ATOM 888 O LEU A 56 57.013 -77.638 6.264 1.00 10.17 O +ATOM 889 CB LEU A 56 56.634 -80.675 5.120 1.00 6.60 C +ATOM 890 CG LEU A 56 56.240 -81.500 3.890 1.00 7.73 C +ATOM 891 CD1 LEU A 56 55.629 -82.822 4.361 1.00 9.85 C +ATOM 892 CD2 LEU A 56 55.202 -80.744 3.047 1.00 8.64 C +ATOM 893 H LEU A 56 58.900 -80.729 3.893 1.00 0.00 H +ATOM 894 HA LEU A 56 56.817 -78.817 4.074 1.00 0.00 H +ATOM 895 HB2 LEU A 56 57.246 -81.283 5.768 1.00 0.00 H +ATOM 896 HB3 LEU A 56 55.742 -80.375 5.649 1.00 0.00 H +ATOM 897 HG LEU A 56 57.122 -81.710 3.304 1.00 0.00 H +ATOM 898 HD11 LEU A 56 55.237 -83.361 3.512 1.00 0.00 H +ATOM 899 HD12 LEU A 56 54.830 -82.621 5.060 1.00 0.00 H +ATOM 900 HD13 LEU A 56 56.389 -83.417 4.845 1.00 0.00 H +ATOM 901 HD21 LEU A 56 54.726 -81.429 2.362 1.00 0.00 H +ATOM 902 HD22 LEU A 56 55.683 -79.962 2.491 1.00 0.00 H +ATOM 903 HD23 LEU A 56 54.455 -80.313 3.698 1.00 0.00 H +ATOM 904 N SER A 57 58.722 -79.017 6.767 1.00 8.92 N +ATOM 905 CA SER A 57 59.016 -78.295 8.005 1.00 9.00 C +ATOM 906 C SER A 57 59.407 -76.843 7.740 1.00 9.44 C +ATOM 907 O SER A 57 59.162 -75.967 8.569 1.00 10.91 O +ATOM 908 CB SER A 57 60.112 -78.982 8.820 1.00 10.32 C +ATOM 909 OG SER A 57 61.317 -78.988 8.064 1.00 13.59 O +ATOM 910 H SER A 57 59.241 -79.808 6.540 1.00 0.00 H +ATOM 911 HA SER A 57 58.113 -78.284 8.598 1.00 0.00 H +ATOM 912 HB2 SER A 57 60.264 -78.415 9.721 1.00 0.00 H +ATOM 913 HB3 SER A 57 59.804 -79.998 9.035 1.00 0.00 H +ATOM 914 HG SER A 57 61.566 -79.901 7.908 1.00 0.00 H +ATOM 915 N ASP A 58 60.015 -76.593 6.595 1.00 9.11 N +ATOM 916 CA ASP A 58 60.431 -75.238 6.254 1.00 7.91 C +ATOM 917 C ASP A 58 59.216 -74.318 6.159 1.00 9.12 C +ATOM 918 O ASP A 58 59.315 -73.116 6.407 1.00 8.61 O +ATOM 919 CB ASP A 58 61.178 -75.240 4.918 1.00 8.41 C +ATOM 920 CG ASP A 58 62.499 -75.989 5.057 1.00 11.50 C +ATOM 921 OD1 ASP A 58 63.034 -76.008 6.153 1.00 10.05 O +ATOM 922 OD2 ASP A 58 62.956 -76.534 4.066 1.00 11.70 O +ATOM 923 H ASP A 58 60.198 -77.332 5.971 1.00 0.00 H +ATOM 924 HA ASP A 58 61.093 -74.869 7.023 1.00 0.00 H +ATOM 925 HB2 ASP A 58 60.570 -75.716 4.164 1.00 0.00 H +ATOM 926 HB3 ASP A 58 61.376 -74.224 4.613 1.00 0.00 H +ATOM 927 N TYR A 59 58.066 -74.891 5.796 1.00 7.97 N +ATOM 928 CA TYR A 59 56.827 -74.116 5.667 1.00 8.45 C +ATOM 929 C TYR A 59 55.934 -74.272 6.897 1.00 10.98 C +ATOM 930 O TYR A 59 54.758 -73.909 6.867 1.00 12.95 O +ATOM 931 CB TYR A 59 56.042 -74.559 4.435 1.00 7.94 C +ATOM 932 CG TYR A 59 56.778 -74.121 3.195 1.00 6.91 C +ATOM 933 CD1 TYR A 59 56.775 -72.772 2.821 1.00 4.59 C +ATOM 934 CD2 TYR A 59 57.459 -75.061 2.418 1.00 6.98 C +ATOM 935 CE1 TYR A 59 57.454 -72.364 1.667 1.00 5.39 C +ATOM 936 CE2 TYR A 59 58.136 -74.654 1.267 1.00 6.52 C +ATOM 937 CZ TYR A 59 58.135 -73.306 0.889 1.00 6.76 C +ATOM 938 OH TYR A 59 58.804 -72.906 -0.250 1.00 7.63 O +ATOM 939 H TYR A 59 58.046 -75.856 5.621 1.00 0.00 H +ATOM 940 HA TYR A 59 57.074 -73.068 5.575 1.00 0.00 H +ATOM 941 HB2 TYR A 59 55.938 -75.635 4.434 1.00 0.00 H +ATOM 942 HB3 TYR A 59 55.063 -74.102 4.452 1.00 0.00 H +ATOM 943 HD1 TYR A 59 56.249 -72.046 3.423 1.00 0.00 H +ATOM 944 HD2 TYR A 59 57.462 -76.101 2.707 1.00 0.00 H +ATOM 945 HE1 TYR A 59 57.453 -71.324 1.378 1.00 0.00 H +ATOM 946 HE2 TYR A 59 58.652 -75.379 0.669 1.00 0.00 H +ATOM 947 HH TYR A 59 59.587 -73.454 -0.342 1.00 0.00 H +ATOM 948 N ASN A 60 56.497 -74.807 7.983 1.00 12.38 N +ATOM 949 CA ASN A 60 55.771 -75.010 9.232 1.00 13.94 C +ATOM 950 C ASN A 60 54.440 -75.725 9.014 1.00 14.16 C +ATOM 951 O ASN A 60 53.443 -75.403 9.662 1.00 14.26 O +ATOM 952 CB ASN A 60 55.530 -73.675 9.939 1.00 19.23 C +ATOM 953 CG ASN A 60 56.846 -73.122 10.473 1.00 22.65 C +ATOM 954 OD1 ASN A 60 57.318 -73.550 11.526 1.00 25.45 O +ATOM 955 ND2 ASN A 60 57.470 -72.189 9.807 1.00 24.09 N +ATOM 956 H ASN A 60 57.433 -75.072 7.947 1.00 0.00 H +ATOM 957 HA ASN A 60 56.383 -75.626 9.873 1.00 0.00 H +ATOM 958 HB2 ASN A 60 55.102 -72.971 9.240 1.00 0.00 H +ATOM 959 HB3 ASN A 60 54.845 -73.823 10.761 1.00 0.00 H +ATOM 960 HD21 ASN A 60 57.091 -71.848 8.970 1.00 0.00 H +ATOM 961 HD22 ASN A 60 58.316 -71.829 10.144 1.00 0.00 H +ATOM 962 N ILE A 61 54.431 -76.714 8.125 1.00 11.08 N +ATOM 963 CA ILE A 61 53.211 -77.480 7.872 1.00 11.78 C +ATOM 964 C ILE A 61 53.084 -78.540 8.964 1.00 13.74 C +ATOM 965 O ILE A 61 54.016 -79.308 9.201 1.00 14.60 O +ATOM 966 CB ILE A 61 53.269 -78.091 6.465 1.00 11.80 C +ATOM 967 CG1 ILE A 61 53.270 -76.953 5.439 1.00 11.56 C +ATOM 968 CG2 ILE A 61 52.047 -78.979 6.230 1.00 13.29 C +ATOM 969 CD1 ILE A 61 53.518 -77.497 4.029 1.00 11.42 C +ATOM 970 H ILE A 61 55.260 -76.950 7.657 1.00 0.00 H +ATOM 971 HA ILE A 61 52.359 -76.816 7.941 1.00 0.00 H +ATOM 972 HB ILE A 61 54.172 -78.675 6.365 1.00 0.00 H +ATOM 973 HG12 ILE A 61 52.314 -76.451 5.465 1.00 0.00 H +ATOM 974 HG13 ILE A 61 54.049 -76.248 5.690 1.00 0.00 H +ATOM 975 HG21 ILE A 61 51.154 -78.388 6.343 1.00 0.00 H +ATOM 976 HG22 ILE A 61 52.041 -79.787 6.946 1.00 0.00 H +ATOM 977 HG23 ILE A 61 52.085 -79.386 5.230 1.00 0.00 H +ATOM 978 HD11 ILE A 61 54.554 -77.784 3.930 1.00 0.00 H +ATOM 979 HD12 ILE A 61 53.287 -76.731 3.303 1.00 0.00 H +ATOM 980 HD13 ILE A 61 52.888 -78.357 3.855 1.00 0.00 H +ATOM 981 N GLN A 62 51.941 -78.548 9.667 1.00 13.97 N +ATOM 982 CA GLN A 62 51.708 -79.478 10.781 1.00 15.52 C +ATOM 983 C GLN A 62 50.686 -80.560 10.425 1.00 13.94 C +ATOM 984 O GLN A 62 50.033 -80.509 9.383 1.00 12.15 O +ATOM 985 CB GLN A 62 51.204 -78.675 11.980 1.00 19.53 C +ATOM 986 CG GLN A 62 52.294 -77.709 12.449 1.00 26.38 C +ATOM 987 CD GLN A 62 53.472 -78.487 13.026 1.00 30.61 C +ATOM 988 OE1 GLN A 62 54.592 -78.380 12.527 1.00 33.23 O +ATOM 989 NE2 GLN A 62 53.285 -79.269 14.055 1.00 32.71 N +ATOM 990 H GLN A 62 51.250 -77.890 9.451 1.00 0.00 H +ATOM 991 HA GLN A 62 52.642 -79.956 11.037 1.00 0.00 H +ATOM 992 HB2 GLN A 62 50.323 -78.115 11.700 1.00 0.00 H +ATOM 993 HB3 GLN A 62 50.954 -79.353 12.782 1.00 0.00 H +ATOM 994 HG2 GLN A 62 52.628 -77.118 11.610 1.00 0.00 H +ATOM 995 HG3 GLN A 62 51.891 -77.058 13.211 1.00 0.00 H +ATOM 996 HE21 GLN A 62 52.392 -79.353 14.450 1.00 0.00 H +ATOM 997 HE22 GLN A 62 54.037 -79.772 14.431 1.00 0.00 H +ATOM 998 N LYS A 63 50.589 -81.553 11.309 1.00 11.73 N +ATOM 999 CA LYS A 63 49.670 -82.662 11.065 1.00 11.97 C +ATOM 1000 C LYS A 63 48.258 -82.167 10.745 1.00 10.41 C +ATOM 1001 O LYS A 63 47.780 -81.185 11.312 1.00 9.59 O +ATOM 1002 CB LYS A 63 49.596 -83.635 12.246 1.00 13.73 C +ATOM 1003 CG LYS A 63 49.127 -82.889 13.496 1.00 16.98 C +ATOM 1004 CD LYS A 63 49.291 -83.794 14.720 1.00 20.19 C +ATOM 1005 CE LYS A 63 48.601 -83.155 15.926 1.00 23.42 C +ATOM 1006 NZ LYS A 63 48.987 -83.888 17.166 1.00 25.97 N +ATOM 1007 H LYS A 63 51.167 -81.552 12.098 1.00 0.00 H +ATOM 1008 HA LYS A 63 50.040 -83.220 10.215 1.00 0.00 H +ATOM 1009 HB2 LYS A 63 48.896 -84.425 12.015 1.00 0.00 H +ATOM 1010 HB3 LYS A 63 50.571 -84.059 12.432 1.00 0.00 H +ATOM 1011 HG2 LYS A 63 49.720 -81.995 13.626 1.00 0.00 H +ATOM 1012 HG3 LYS A 63 48.087 -82.619 13.387 1.00 0.00 H +ATOM 1013 HD2 LYS A 63 48.844 -84.756 14.517 1.00 0.00 H +ATOM 1014 HD3 LYS A 63 50.341 -83.923 14.935 1.00 0.00 H +ATOM 1015 HE2 LYS A 63 48.906 -82.122 16.010 1.00 0.00 H +ATOM 1016 HE3 LYS A 63 47.530 -83.204 15.797 1.00 0.00 H +ATOM 1017 HZ1 LYS A 63 49.650 -83.310 17.720 1.00 0.00 H +ATOM 1018 HZ2 LYS A 63 49.443 -84.788 16.908 1.00 0.00 H +ATOM 1019 HZ3 LYS A 63 48.139 -84.079 17.735 1.00 0.00 H +ATOM 1020 N GLU A 64 47.616 -82.862 9.808 1.00 10.04 N +ATOM 1021 CA GLU A 64 46.264 -82.529 9.353 1.00 10.94 C +ATOM 1022 C GLU A 64 46.200 -81.202 8.609 1.00 9.74 C +ATOM 1023 O GLU A 64 45.125 -80.617 8.477 1.00 9.42 O +ATOM 1024 CB GLU A 64 45.211 -82.507 10.463 1.00 18.31 C +ATOM 1025 CG GLU A 64 45.060 -83.909 11.054 1.00 24.16 C +ATOM 1026 CD GLU A 64 43.846 -83.947 11.977 1.00 29.00 C +ATOM 1027 OE1 GLU A 64 43.290 -82.892 12.235 1.00 31.72 O +ATOM 1028 OE2 GLU A 64 43.492 -85.029 12.415 1.00 32.61 O +ATOM 1029 H GLU A 64 48.074 -83.624 9.394 1.00 0.00 H +ATOM 1030 HA GLU A 64 45.961 -83.255 8.614 1.00 0.00 H +ATOM 1031 HB2 GLU A 64 45.518 -81.815 11.233 1.00 0.00 H +ATOM 1032 HB3 GLU A 64 44.261 -82.187 10.062 1.00 0.00 H +ATOM 1033 HG2 GLU A 64 44.922 -84.610 10.245 1.00 0.00 H +ATOM 1034 HG3 GLU A 64 45.938 -84.166 11.628 1.00 0.00 H +ATOM 1035 N SER A 65 47.319 -80.760 8.056 1.00 6.85 N +ATOM 1036 CA SER A 65 47.340 -79.548 7.252 1.00 6.90 C +ATOM 1037 C SER A 65 46.768 -79.883 5.881 1.00 4.72 C +ATOM 1038 O SER A 65 46.926 -81.004 5.395 1.00 3.91 O +ATOM 1039 CB SER A 65 48.769 -79.033 7.118 1.00 7.28 C +ATOM 1040 OG SER A 65 49.195 -78.487 8.359 1.00 10.56 O +ATOM 1041 H SER A 65 48.138 -81.284 8.174 1.00 0.00 H +ATOM 1042 HA SER A 65 46.723 -78.784 7.705 1.00 0.00 H +ATOM 1043 HB2 SER A 65 49.418 -79.853 6.856 1.00 0.00 H +ATOM 1044 HB3 SER A 65 48.809 -78.284 6.339 1.00 0.00 H +ATOM 1045 HG SER A 65 49.034 -79.142 9.042 1.00 0.00 H +ATOM 1046 N THR A 66 46.109 -78.905 5.246 1.00 4.48 N +ATOM 1047 CA THR A 66 45.524 -79.104 3.919 1.00 3.80 C +ATOM 1048 C THR A 66 46.304 -78.292 2.886 1.00 4.60 C +ATOM 1049 O THR A 66 46.463 -77.078 3.012 1.00 5.33 O +ATOM 1050 CB THR A 66 44.055 -78.664 3.907 1.00 2.85 C +ATOM 1051 OG1 THR A 66 43.326 -79.433 4.853 1.00 2.15 O +ATOM 1052 CG2 THR A 66 43.463 -78.877 2.510 1.00 3.40 C +ATOM 1053 H THR A 66 46.020 -78.031 5.674 1.00 0.00 H +ATOM 1054 HA THR A 66 45.579 -80.152 3.645 1.00 0.00 H +ATOM 1055 HB THR A 66 43.991 -77.617 4.163 1.00 0.00 H +ATOM 1056 HG1 THR A 66 43.534 -79.101 5.729 1.00 0.00 H +ATOM 1057 HG21 THR A 66 43.877 -78.149 1.829 1.00 0.00 H +ATOM 1058 HG22 THR A 66 42.388 -78.761 2.551 1.00 0.00 H +ATOM 1059 HG23 THR A 66 43.703 -79.872 2.164 1.00 0.00 H +ATOM 1060 N LEU A 67 46.750 -78.987 1.845 1.00 4.17 N +ATOM 1061 CA LEU A 67 47.479 -78.378 0.737 1.00 3.85 C +ATOM 1062 C LEU A 67 46.524 -78.284 -0.447 1.00 3.80 C +ATOM 1063 O LEU A 67 45.552 -79.028 -0.536 1.00 5.54 O +ATOM 1064 CB LEU A 67 48.685 -79.269 0.370 1.00 7.18 C +ATOM 1065 CG LEU A 67 49.943 -78.819 1.115 1.00 9.67 C +ATOM 1066 CD1 LEU A 67 49.712 -78.872 2.627 1.00 8.12 C +ATOM 1067 CD2 LEU A 67 51.111 -79.737 0.741 1.00 11.66 C +ATOM 1068 H LEU A 67 46.553 -79.944 1.794 1.00 0.00 H +ATOM 1069 HA LEU A 67 47.808 -77.385 1.010 1.00 0.00 H +ATOM 1070 HB2 LEU A 67 48.463 -80.287 0.646 1.00 0.00 H +ATOM 1071 HB3 LEU A 67 48.870 -79.221 -0.695 1.00 0.00 H +ATOM 1072 HG LEU A 67 50.177 -77.818 0.820 1.00 0.00 H +ATOM 1073 HD11 LEU A 67 49.440 -79.876 2.915 1.00 0.00 H +ATOM 1074 HD12 LEU A 67 48.919 -78.192 2.897 1.00 0.00 H +ATOM 1075 HD13 LEU A 67 50.620 -78.585 3.138 1.00 0.00 H +ATOM 1076 HD21 LEU A 67 51.910 -79.617 1.459 1.00 0.00 H +ATOM 1077 HD22 LEU A 67 51.471 -79.475 -0.243 1.00 0.00 H +ATOM 1078 HD23 LEU A 67 50.779 -80.764 0.739 1.00 0.00 H +ATOM 1079 N HIS A 68 46.817 -77.359 -1.362 1.00 2.94 N +ATOM 1080 CA HIS A 68 45.995 -77.172 -2.558 1.00 4.17 C +ATOM 1081 C HIS A 68 46.817 -77.531 -3.791 1.00 5.32 C +ATOM 1082 O HIS A 68 47.964 -77.104 -3.930 1.00 7.70 O +ATOM 1083 CB HIS A 68 45.522 -75.719 -2.654 1.00 5.57 C +ATOM 1084 CG HIS A 68 44.525 -75.442 -1.563 1.00 9.95 C +ATOM 1085 ND1 HIS A 68 44.908 -74.975 -0.316 1.00 13.74 N +ATOM 1086 CD2 HIS A 68 43.159 -75.564 -1.515 1.00 12.79 C +ATOM 1087 CE1 HIS A 68 43.793 -74.834 0.423 1.00 14.75 C +ATOM 1088 NE2 HIS A 68 42.698 -75.179 -0.259 1.00 16.30 N +ATOM 1089 H HIS A 68 47.606 -76.792 -1.239 1.00 0.00 H +ATOM 1090 HA HIS A 68 45.134 -77.826 -2.511 1.00 0.00 H +ATOM 1091 HB2 HIS A 68 46.370 -75.058 -2.541 1.00 0.00 H +ATOM 1092 HB3 HIS A 68 45.064 -75.551 -3.617 1.00 0.00 H +ATOM 1093 HD1 HIS A 68 45.824 -74.783 -0.025 1.00 0.00 H +ATOM 1094 HD2 HIS A 68 42.536 -75.907 -2.327 1.00 0.00 H +ATOM 1095 HE1 HIS A 68 43.785 -74.484 1.445 1.00 0.00 H +ATOM 1096 N LEU A 69 46.225 -78.326 -4.683 1.00 5.29 N +ATOM 1097 CA LEU A 69 46.897 -78.756 -5.909 1.00 3.97 C +ATOM 1098 C LEU A 69 46.277 -78.043 -7.105 1.00 5.07 C +ATOM 1099 O LEU A 69 45.057 -78.029 -7.272 1.00 4.34 O +ATOM 1100 CB LEU A 69 46.730 -80.276 -6.105 1.00 6.08 C +ATOM 1101 CG LEU A 69 47.422 -80.778 -7.384 1.00 7.37 C +ATOM 1102 CD1 LEU A 69 48.939 -80.805 -7.193 1.00 6.87 C +ATOM 1103 CD2 LEU A 69 46.935 -82.197 -7.692 1.00 9.96 C +ATOM 1104 H LEU A 69 45.314 -78.637 -4.510 1.00 0.00 H +ATOM 1105 HA LEU A 69 47.946 -78.509 -5.860 1.00 0.00 H +ATOM 1106 HB2 LEU A 69 47.148 -80.786 -5.253 1.00 0.00 H +ATOM 1107 HB3 LEU A 69 45.676 -80.505 -6.164 1.00 0.00 H +ATOM 1108 HG LEU A 69 47.178 -80.135 -8.209 1.00 0.00 H +ATOM 1109 HD11 LEU A 69 49.179 -81.277 -6.253 1.00 0.00 H +ATOM 1110 HD12 LEU A 69 49.326 -79.798 -7.204 1.00 0.00 H +ATOM 1111 HD13 LEU A 69 49.385 -81.366 -7.995 1.00 0.00 H +ATOM 1112 HD21 LEU A 69 47.031 -82.811 -6.808 1.00 0.00 H +ATOM 1113 HD22 LEU A 69 47.533 -82.617 -8.487 1.00 0.00 H +ATOM 1114 HD23 LEU A 69 45.900 -82.165 -7.998 1.00 0.00 H +ATOM 1115 N VAL A 70 47.138 -77.475 -7.955 1.00 4.29 N +ATOM 1116 CA VAL A 70 46.730 -76.777 -9.171 1.00 6.26 C +ATOM 1117 C VAL A 70 47.391 -77.487 -10.346 1.00 9.22 C +ATOM 1118 O VAL A 70 48.579 -77.799 -10.316 1.00 9.36 O +ATOM 1119 CB VAL A 70 47.184 -75.319 -9.071 1.00 8.69 C +ATOM 1120 CG1 VAL A 70 47.388 -74.693 -10.457 1.00 9.76 C +ATOM 1121 CG2 VAL A 70 46.155 -74.500 -8.303 1.00 8.54 C +ATOM 1122 H VAL A 70 48.091 -77.538 -7.772 1.00 0.00 H +ATOM 1123 HA VAL A 70 45.656 -76.838 -9.285 1.00 0.00 H +ATOM 1124 HB VAL A 70 48.092 -75.309 -8.513 1.00 0.00 H +ATOM 1125 HG11 VAL A 70 47.501 -73.623 -10.357 1.00 0.00 H +ATOM 1126 HG12 VAL A 70 46.528 -74.907 -11.076 1.00 0.00 H +ATOM 1127 HG13 VAL A 70 48.272 -75.107 -10.916 1.00 0.00 H +ATOM 1128 HG21 VAL A 70 46.609 -73.568 -7.997 1.00 0.00 H +ATOM 1129 HG22 VAL A 70 45.841 -75.051 -7.430 1.00 0.00 H +ATOM 1130 HG23 VAL A 70 45.306 -74.300 -8.935 1.00 0.00 H +ATOM 1131 N LEU A 71 46.596 -77.757 -11.363 1.00 12.71 N +ATOM 1132 CA LEU A 71 47.074 -78.462 -12.556 1.00 16.06 C +ATOM 1133 C LEU A 71 47.315 -77.496 -13.711 1.00 18.09 C +ATOM 1134 O LEU A 71 46.449 -76.690 -14.051 1.00 19.26 O +ATOM 1135 CB LEU A 71 46.036 -79.500 -12.988 1.00 17.10 C +ATOM 1136 CG LEU A 71 45.716 -80.438 -11.819 1.00 19.37 C +ATOM 1137 CD1 LEU A 71 44.676 -81.468 -12.272 1.00 17.51 C +ATOM 1138 CD2 LEU A 71 46.990 -81.161 -11.353 1.00 19.57 C +ATOM 1139 H LEU A 71 45.661 -77.487 -11.303 1.00 0.00 H +ATOM 1140 HA LEU A 71 48.000 -78.969 -12.333 1.00 0.00 H +ATOM 1141 HB2 LEU A 71 45.136 -78.996 -13.303 1.00 0.00 H +ATOM 1142 HB3 LEU A 71 46.430 -80.078 -13.811 1.00 0.00 H +ATOM 1143 HG LEU A 71 45.311 -79.860 -11.000 1.00 0.00 H +ATOM 1144 HD11 LEU A 71 44.489 -82.168 -11.471 1.00 0.00 H +ATOM 1145 HD12 LEU A 71 45.048 -81.999 -13.135 1.00 0.00 H +ATOM 1146 HD13 LEU A 71 43.757 -80.961 -12.529 1.00 0.00 H +ATOM 1147 HD21 LEU A 71 46.723 -82.069 -10.835 1.00 0.00 H +ATOM 1148 HD22 LEU A 71 47.542 -80.521 -10.681 1.00 0.00 H +ATOM 1149 HD23 LEU A 71 47.606 -81.404 -12.208 1.00 0.00 H +ATOM 1150 N ARG A 72 48.495 -77.598 -14.325 1.00 21.47 N +ATOM 1151 CA ARG A 72 48.845 -76.747 -15.464 1.00 25.83 C +ATOM 1152 C ARG A 72 48.927 -77.601 -16.731 1.00 27.74 C +ATOM 1153 O ARG A 72 49.707 -78.551 -16.793 1.00 30.65 O +ATOM 1154 CB ARG A 72 50.193 -76.070 -15.212 1.00 28.49 C +ATOM 1155 CG ARG A 72 50.547 -75.178 -16.404 1.00 31.79 C +ATOM 1156 CD ARG A 72 51.843 -74.430 -16.108 1.00 34.05 C +ATOM 1157 NE ARG A 72 52.193 -73.564 -17.228 1.00 35.08 N +ATOM 1158 CZ ARG A 72 53.325 -72.870 -17.231 1.00 34.67 C +ATOM 1159 NH1 ARG A 72 53.540 -71.969 -16.311 1.00 34.97 N +ATOM 1160 NH2 ARG A 72 54.221 -73.086 -18.155 1.00 35.02 N +ATOM 1161 H ARG A 72 49.137 -78.270 -14.017 1.00 0.00 H +ATOM 1162 HA ARG A 72 48.092 -75.983 -15.594 1.00 0.00 H +ATOM 1163 HB2 ARG A 72 50.132 -75.468 -14.316 1.00 0.00 H +ATOM 1164 HB3 ARG A 72 50.957 -76.822 -15.089 1.00 0.00 H +ATOM 1165 HG2 ARG A 72 50.677 -75.785 -17.287 1.00 0.00 H +ATOM 1166 HG3 ARG A 72 49.753 -74.465 -16.569 1.00 0.00 H +ATOM 1167 HD2 ARG A 72 51.713 -73.831 -15.220 1.00 0.00 H +ATOM 1168 HD3 ARG A 72 52.636 -75.145 -15.943 1.00 0.00 H +ATOM 1169 HE ARG A 72 51.581 -73.493 -17.991 1.00 0.00 H +ATOM 1170 HH11 ARG A 72 52.852 -71.802 -15.605 1.00 0.00 H +ATOM 1171 HH12 ARG A 72 54.393 -71.448 -16.312 1.00 0.00 H +ATOM 1172 HH21 ARG A 72 54.055 -73.776 -18.860 1.00 0.00 H +ATOM 1173 HH22 ARG A 72 55.073 -72.563 -18.157 1.00 0.00 H +ATOM 1174 N LEU A 73 48.118 -77.265 -17.739 0.45 28.93 N +ATOM 1175 CA LEU A 73 48.111 -78.022 -18.997 0.45 30.76 C +ATOM 1176 C LEU A 73 48.834 -77.249 -20.098 0.45 32.18 C +ATOM 1177 O LEU A 73 48.427 -76.146 -20.461 0.45 32.31 O +ATOM 1178 CB LEU A 73 46.666 -78.274 -19.441 0.45 30.53 C +ATOM 1179 CG LEU A 73 45.881 -78.974 -18.325 0.45 30.16 C +ATOM 1180 CD1 LEU A 73 44.443 -79.211 -18.799 0.45 29.57 C +ATOM 1181 CD2 LEU A 73 46.537 -80.321 -17.982 0.45 29.11 C +ATOM 1182 H LEU A 73 47.513 -76.502 -17.635 1.00 0.00 H +ATOM 1183 HA LEU A 73 48.605 -78.973 -18.857 1.00 0.00 H +ATOM 1184 HB2 LEU A 73 46.195 -77.330 -19.671 1.00 0.00 H +ATOM 1185 HB3 LEU A 73 46.666 -78.897 -20.322 1.00 0.00 H +ATOM 1186 HG LEU A 73 45.868 -78.343 -17.448 1.00 0.00 H +ATOM 1187 HD11 LEU A 73 43.886 -79.714 -18.022 1.00 0.00 H +ATOM 1188 HD12 LEU A 73 44.453 -79.823 -19.689 1.00 0.00 H +ATOM 1189 HD13 LEU A 73 43.975 -78.262 -19.020 1.00 0.00 H +ATOM 1190 HD21 LEU A 73 47.363 -80.156 -17.307 1.00 0.00 H +ATOM 1191 HD22 LEU A 73 46.898 -80.792 -18.885 1.00 0.00 H +ATOM 1192 HD23 LEU A 73 45.813 -80.968 -17.506 1.00 0.00 H +ATOM 1193 N ARG A 74 49.897 -77.839 -20.639 0.45 33.82 N +ATOM 1194 CA ARG A 74 50.647 -77.191 -21.710 0.45 35.33 C +ATOM 1195 C ARG A 74 49.751 -76.949 -22.916 0.45 36.22 C +ATOM 1196 O ARG A 74 49.808 -75.896 -23.551 0.45 36.70 O +ATOM 1197 CB ARG A 74 51.842 -78.054 -22.120 0.45 36.91 C +ATOM 1198 CG ARG A 74 52.610 -77.354 -23.243 0.45 38.62 C +ATOM 1199 CD ARG A 74 53.935 -78.077 -23.488 0.45 39.75 C +ATOM 1200 NE ARG A 74 53.690 -79.444 -23.933 0.45 41.13 N +ATOM 1201 CZ ARG A 74 54.635 -80.374 -23.839 0.45 41.91 C +ATOM 1202 NH1 ARG A 74 55.674 -80.331 -24.628 0.45 42.75 N +ATOM 1203 NH2 ARG A 74 54.526 -81.328 -22.956 0.45 41.93 N +ATOM 1204 H ARG A 74 50.173 -78.725 -20.322 1.00 0.00 H +ATOM 1205 HA ARG A 74 51.008 -76.245 -21.355 1.00 0.00 H +ATOM 1206 HB2 ARG A 74 52.493 -78.193 -21.269 1.00 0.00 H +ATOM 1207 HB3 ARG A 74 51.492 -79.014 -22.469 1.00 0.00 H +ATOM 1208 HG2 ARG A 74 52.018 -77.369 -24.147 1.00 0.00 H +ATOM 1209 HG3 ARG A 74 52.808 -76.331 -22.959 1.00 0.00 H +ATOM 1210 HD2 ARG A 74 54.493 -77.552 -24.248 1.00 0.00 H +ATOM 1211 HD3 ARG A 74 54.507 -78.093 -22.572 1.00 0.00 H +ATOM 1212 HE ARG A 74 52.816 -79.681 -24.307 1.00 0.00 H +ATOM 1213 HH11 ARG A 74 55.759 -79.598 -25.303 1.00 0.00 H +ATOM 1214 HH12 ARG A 74 56.385 -81.030 -24.556 1.00 0.00 H +ATOM 1215 HH21 ARG A 74 53.730 -81.361 -22.351 1.00 0.00 H +ATOM 1216 HH22 ARG A 74 55.238 -82.026 -22.883 1.00 0.00 H +ATOM 1217 N GLY A 75 48.922 -77.935 -23.217 0.25 36.31 N +ATOM 1218 CA GLY A 75 48.000 -77.840 -24.342 0.25 36.07 C +ATOM 1219 C GLY A 75 46.999 -76.713 -24.124 0.25 36.16 C +ATOM 1220 O GLY A 75 46.655 -75.983 -25.053 0.25 36.26 O +ATOM 1221 H GLY A 75 48.928 -78.742 -22.664 1.00 0.00 H +ATOM 1222 HA2 GLY A 75 48.560 -77.652 -25.248 1.00 0.00 H +ATOM 1223 HA3 GLY A 75 47.464 -78.772 -24.442 1.00 0.00 H +ATOM 1224 N GLY A 76 46.532 -76.583 -22.885 0.25 36.05 N +ATOM 1225 CA GLY A 76 45.565 -75.546 -22.541 0.25 36.19 C +ATOM 1226 C GLY A 76 44.145 -76.001 -22.860 0.25 36.20 C +ATOM 1227 O GLY A 76 43.370 -75.178 -23.320 1.00 0.00 O +ATOM 1228 OXT GLY A 76 43.854 -77.164 -22.639 1.00 0.00 O +ATOM 1229 H GLY A 76 46.844 -77.198 -22.188 1.00 0.00 H +ATOM 1230 HA2 GLY A 76 45.640 -75.328 -21.486 1.00 0.00 H +ATOM 1231 HA3 GLY A 76 45.784 -74.652 -23.105 1.00 0.00 H +TER 1232 GLY A 76 +ENDMDL +MASTER 123 0 0 3 5 0 0 612310 10 0 6 +END diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/1ubq.B.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/1ubq.B.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f4d47d5821025f30c48f97c20daaa57f990fc5c6 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/1ubq.B.pdb @@ -0,0 +1,605 @@ +MODEL 1 +ATOM 1 N MET A 1 27.340 24.430 2.614 1.64 17.42 +ATOM 2 CA MET A 1 26.266 25.413 2.842 1.88 16.22 +ATOM 3 C MET A 1 26.913 26.639 3.531 1.61 0.00 +ATOM 4 O MET A 1 27.886 26.463 4.263 1.42 0.00 +ATOM 5 CB MET A 1 25.112 24.880 3.649 1.88 10.82 +ATOM 6 CG MET A 1 25.353 24.860 5.134 1.88 0.00 +ATOM 7 SD MET A 1 23.930 23.959 5.904 1.77 6.31 +ATOM 8 CE MET A 1 24.447 23.984 7.620 1.88 0.00 +ATOM 9 N GLN A 2 26.335 27.770 3.258 1.64 5.81 +ATOM 10 CA GLN A 2 26.850 29.021 3.898 1.88 0.00 +ATOM 11 C GLN A 2 26.100 29.253 5.202 1.61 0.00 +ATOM 12 O GLN A 2 24.865 29.024 5.330 1.42 0.00 +ATOM 13 CB GLN A 2 26.733 30.148 2.905 1.88 12.17 +ATOM 14 CG GLN A 2 26.882 31.546 3.409 1.88 1.35 +ATOM 15 CD GLN A 2 26.786 32.562 2.270 1.61 0.00 +ATOM 16 OE1 GLN A 2 27.783 33.160 1.870 1.42 28.98 +ATOM 17 NE2 GLN A 2 25.562 32.733 1.806 1.64 29.03 +ATOM 18 N ILE A 3 26.849 29.656 6.217 1.64 0.00 +ATOM 19 CA ILE A 3 26.235 30.058 7.497 1.88 0.00 +ATOM 20 C ILE A 3 26.882 31.428 7.862 1.61 0.00 +ATOM 21 O ILE A 3 27.906 31.711 7.264 1.42 0.00 +ATOM 22 CB ILE A 3 26.344 29.050 8.645 1.88 0.00 +ATOM 23 CG1 ILE A 3 27.810 28.748 8.999 1.88 0.00 +ATOM 24 CG2 ILE A 3 25.491 27.771 8.287 1.88 0.00 +ATOM 25 CD1 ILE A 3 27.967 28.087 10.417 1.88 0.00 +ATOM 26 N PHE A 4 26.214 32.097 8.771 1.64 0.00 +ATOM 27 CA PHE A 4 26.772 33.436 9.197 1.88 0.00 +ATOM 28 C PHE A 4 27.151 33.362 10.650 1.61 0.00 +ATOM 29 O PHE A 4 26.350 32.778 11.395 1.42 0.00 +ATOM 30 CB PHE A 4 25.695 34.498 8.946 1.88 1.35 +ATOM 31 CG PHE A 4 25.288 34.609 7.499 1.61 1.14 +ATOM 32 CD1 PHE A 4 24.147 33.966 7.038 1.76 5.02 +ATOM 33 CD2 PHE A 4 26.136 35.346 6.640 1.76 3.76 +ATOM 34 CE1 PHE A 4 23.812 34.031 5.677 1.76 8.78 +ATOM 35 CE2 PHE A 4 25.810 35.392 5.267 1.76 16.31 +ATOM 36 CZ PHE A 4 24.620 34.778 4.853 1.76 20.08 +ATOM 37 N VAL A 5 28.260 33.943 11.096 1.64 0.00 +ATOM 38 CA VAL A 5 28.605 33.965 12.503 1.88 0.00 +ATOM 39 C VAL A 5 28.638 35.461 12.900 1.61 0.00 +ATOM 40 O VAL A 5 29.522 36.103 12.320 1.42 0.00 +ATOM 41 CB VAL A 5 29.963 33.317 12.814 1.88 0.00 +ATOM 42 CG1 VAL A 5 30.211 33.394 14.304 1.88 0.00 +ATOM 43 CG2 VAL A 5 29.957 31.838 12.352 1.88 0.00 +ATOM 44 N LYS A 6 27.751 35.867 13.740 1.64 0.00 +ATOM 45 CA LYS A 6 27.691 37.315 14.143 1.88 0.00 +ATOM 46 C LYS A 6 28.469 37.475 15.420 1.61 0.00 +ATOM 47 O LYS A 6 28.213 36.753 16.411 1.42 0.00 +ATOM 48 CB LYS A 6 26.219 37.684 14.307 1.88 0.00 +ATOM 49 CG LYS A 6 25.884 39.139 14.615 1.88 2.70 +ATOM 50 CD LYS A 6 24.348 39.296 14.642 1.88 6.76 +ATOM 51 CE LYS A 6 23.865 40.723 14.749 1.88 37.85 +ATOM 52 NZ LYS A 6 22.375 40.720 14.907 1.64 51.10 +ATOM 53 N THR A 7 29.426 38.430 15.446 1.64 0.00 +ATOM 54 CA THR A 7 30.225 38.643 16.662 1.88 0.00 +ATOM 55 C THR A 7 29.664 39.839 17.434 1.61 0.00 +ATOM 56 O THR A 7 28.850 40.565 16.859 1.42 5.00 +ATOM 57 CB THR A 7 31.744 38.879 16.299 1.88 10.82 +ATOM 58 OG1 THR A 7 31.737 40.257 15.824 1.46 1.03 +ATOM 59 CG2 THR A 7 32.260 37.969 15.171 1.88 6.76 +ATOM 60 N LEU A 8 30.132 40.069 18.642 1.64 2.32 +ATOM 61 CA LEU A 8 29.607 41.180 19.467 1.88 2.70 +ATOM 62 C LEU A 8 30.075 42.538 18.984 1.61 0.00 +ATOM 63 O LEU A 8 29.586 43.570 19.483 1.42 28.98 +ATOM 64 CB LEU A 8 29.919 40.890 20.938 1.88 18.93 +ATOM 65 CG LEU A 8 29.183 39.722 21.581 1.88 2.70 +ATOM 66 CD1 LEU A 8 29.308 39.750 23.095 1.88 41.91 +ATOM 67 CD2 LEU A 8 27.700 39.721 21.228 1.88 41.91 +ATOM 68 N THR A 9 30.991 42.571 17.998 1.64 0.00 +ATOM 69 CA THR A 9 31.422 43.940 17.553 1.88 8.11 +ATOM 70 C THR A 9 30.755 44.351 16.277 1.61 3.42 +ATOM 71 O THR A 9 31.207 45.268 15.566 1.42 26.98 +ATOM 72 CB THR A 9 32.979 43.918 17.445 1.88 20.28 +ATOM 73 OG1 THR A 9 33.174 43.067 16.265 1.46 11.31 +ATOM 74 CG2 THR A 9 33.657 43.319 18.672 1.88 59.49 +ATOM 75 N GLY A 10 29.721 43.673 15.885 1.64 2.32 +ATOM 76 CA GLY A 10 28.978 43.960 14.678 1.88 31.09 +ATOM 77 C GLY A 10 29.604 43.507 13.393 1.61 0.00 +ATOM 78 O GLY A 10 29.219 43.981 12.301 1.42 33.98 +ATOM 79 N LYS A 11 30.563 42.623 13.495 1.64 0.00 +ATOM 80 CA LYS A 11 31.191 42.012 12.331 1.88 6.76 +ATOM 81 C LYS A 11 30.459 40.666 12.130 1.61 0.00 +ATOM 82 O LYS A 11 30.253 39.991 13.133 1.42 0.00 +ATOM 83 CB LYS A 11 32.672 41.717 12.505 1.88 8.11 +ATOM 84 CG LYS A 11 33.280 41.086 11.227 1.88 9.46 +ATOM 85 CD LYS A 11 34.762 40.799 11.470 1.88 20.28 +ATOM 86 CE LYS A 11 35.614 40.847 10.240 1.88 33.80 +ATOM 87 NZ LYS A 11 35.100 40.073 9.101 1.64 29.03 +ATOM 88 N THR A 12 30.163 40.338 10.886 1.64 5.81 +ATOM 89 CA THR A 12 29.542 39.020 10.653 1.88 0.00 +ATOM 90 C THR A 12 30.494 38.261 9.729 1.61 0.00 +ATOM 91 O THR A 12 30.849 38.850 8.706 1.42 14.99 +ATOM 92 CB THR A 12 28.113 39.049 10.015 1.88 14.87 +ATOM 93 OG1 THR A 12 27.280 39.722 10.996 1.46 17.47 +ATOM 94 CG2 THR A 12 27.588 37.635 9.715 1.88 8.11 +ATOM 95 N ILE A 13 30.795 37.015 10.095 1.64 0.00 +ATOM 96 CA ILE A 13 31.720 36.289 9.176 1.88 2.70 +ATOM 97 C ILE A 13 30.955 35.211 8.459 1.61 0.00 +ATOM 98 O ILE A 13 30.025 34.618 9.040 1.42 0.00 +ATOM 99 CB ILE A 13 32.995 35.883 9.934 1.88 0.00 +ATOM 100 CG1 ILE A 13 33.306 34.381 9.840 1.88 0.00 +ATOM 101 CG2 ILE A 13 33.109 36.381 11.435 1.88 0.00 +ATOM 102 CD1 ILE A 13 34.535 34.028 10.720 1.88 0.00 +ATOM 103 N THR A 14 31.244 34.986 7.197 1.64 2.32 +ATOM 104 CA THR A 14 30.505 33.884 6.512 1.88 0.00 +ATOM 105 C THR A 14 31.409 32.680 6.446 1.61 0.00 +ATOM 106 O THR A 14 32.619 32.812 6.125 1.42 3.00 +ATOM 107 CB THR A 14 30.091 34.393 5.078 1.88 1.35 +ATOM 108 OG1 THR A 14 31.440 34.513 4.487 1.46 23.64 +ATOM 109 CG2 THR A 14 29.420 35.756 5.119 1.88 31.09 +ATOM 110 N LEU A 15 30.884 31.485 6.666 1.64 0.00 +ATOM 111 CA LEU A 15 31.677 30.275 6.639 1.88 2.70 +ATOM 112 C LEU A 15 31.022 29.288 5.665 1.61 0.00 +ATOM 113 O LEU A 15 29.809 29.395 5.545 1.42 0.00 +ATOM 114 CB LEU A 15 31.562 29.686 8.045 1.88 0.00 +ATOM 115 CG LEU A 15 32.631 29.444 9.060 1.88 0.00 +ATOM 116 CD1 LEU A 15 33.814 30.390 9.030 1.88 4.06 +ATOM 117 CD2 LEU A 15 31.945 29.449 10.436 1.88 0.00 +ATOM 118 N GLU A 16 31.834 28.412 5.125 1.64 5.81 +ATOM 119 CA GLU A 16 31.220 27.341 4.275 1.88 0.00 +ATOM 120 C GLU A 16 31.440 26.079 5.080 1.61 1.14 +ATOM 121 O GLU A 16 32.576 25.802 5.461 1.42 2.00 +ATOM 122 CB GLU A 16 31.827 27.262 2.894 1.88 20.28 +ATOM 123 CG GLU A 16 31.363 28.410 1.962 1.88 16.22 +ATOM 124 CD GLU A 16 31.671 28.291 0.498 1.61 6.83 +ATOM 125 OE1 GLU A 16 30.869 28.621 -0.366 1.42 45.97 +ATOM 126 OE2 GLU A 16 32.835 27.861 0.278 1.46 42.14 +ATOM 127 N VAL A 17 30.310 25.458 5.384 1.64 0.00 +ATOM 128 CA VAL A 17 30.288 24.245 6.193 1.88 4.06 +ATOM 129 C VAL A 17 29.279 23.227 5.641 1.61 0.00 +ATOM 130 O VAL A 17 28.478 23.522 4.725 1.42 0.00 +ATOM 131 CB VAL A 17 29.903 24.590 7.665 1.88 0.00 +ATOM 132 CG1 VAL A 17 30.862 25.496 8.389 1.88 0.00 +ATOM 133 CG2 VAL A 17 28.476 25.135 7.705 1.88 0.00 +ATOM 134 N GLU A 18 29.380 22.057 6.232 1.64 0.00 +ATOM 135 CA GLU A 18 28.468 20.940 5.980 1.88 0.00 +ATOM 136 C GLU A 18 27.819 20.609 7.316 1.61 0.00 +ATOM 137 O GLU A 18 28.449 20.674 8.360 1.42 0.00 +ATOM 138 CB GLU A 18 29.213 19.697 5.506 1.88 1.35 +ATOM 139 CG GLU A 18 29.728 19.755 4.060 1.88 33.80 +ATOM 140 CD GLU A 18 28.754 20.061 2.978 1.61 2.28 +ATOM 141 OE1 GLU A 18 27.546 19.992 2.985 1.42 23.98 +ATOM 142 OE2 GLU A 18 29.336 20.423 1.904 1.46 41.12 +ATOM 143 N PRO A 19 26.559 20.220 7.288 1.64 0.00 +ATOM 144 CA PRO A 19 25.829 19.825 8.494 1.88 0.00 +ATOM 145 C PRO A 19 26.541 18.732 9.251 1.61 0.00 +ATOM 146 O PRO A 19 26.333 18.536 10.457 1.42 0.00 +ATOM 147 CB PRO A 19 24.469 19.332 7.952 1.88 18.93 +ATOM 148 CG PRO A 19 24.299 20.134 6.704 1.88 29.74 +ATOM 149 CD PRO A 19 25.714 20.108 6.073 1.88 9.46 +ATOM 150 N SER A 20 27.361 17.959 8.559 1.64 1.16 +ATOM 151 CA SER A 20 28.054 16.835 9.210 1.88 2.70 +ATOM 152 C SER A 20 29.258 17.318 9.984 1.61 0.00 +ATOM 153 O SER A 20 29.930 16.477 10.606 1.42 12.99 +ATOM 154 CB SER A 20 28.523 15.820 8.182 1.88 43.26 +ATOM 155 OG SER A 20 28.946 16.445 6.967 1.46 21.59 +ATOM 156 N ASP A 21 29.599 18.599 9.828 1.64 0.00 +ATOM 157 CA ASP A 21 30.796 19.083 10.566 1.88 2.70 +ATOM 158 C ASP A 21 30.491 19.162 12.040 1.61 0.00 +ATOM 159 O ASP A 21 29.367 19.523 12.441 1.42 0.00 +ATOM 160 CB ASP A 21 31.155 20.515 10.048 1.88 0.00 +ATOM 161 CG ASP A 21 31.923 20.436 8.755 1.61 0.00 +ATOM 162 OD1 ASP A 21 32.493 19.374 8.456 1.42 24.98 +ATOM 163 OD2 ASP A 21 31.838 21.402 7.968 1.46 5.14 +ATOM 164 N THR A 22 31.510 18.936 12.852 1.64 1.16 +ATOM 165 CA THR A 22 31.398 19.064 14.286 1.88 0.00 +ATOM 166 C THR A 22 31.593 20.553 14.655 1.61 0.00 +ATOM 167 O THR A 22 32.159 21.311 13.861 1.42 0.00 +ATOM 168 CB THR A 22 32.492 18.193 14.995 1.88 1.35 +ATOM 169 OG1 THR A 22 33.778 18.739 14.516 1.46 6.17 +ATOM 170 CG2 THR A 22 32.352 16.700 14.630 1.88 39.21 +ATOM 171 N ILE A 23 31.113 20.863 15.860 1.64 0.00 +ATOM 172 CA ILE A 23 31.288 22.201 16.417 1.88 0.00 +ATOM 173 C ILE A 23 32.776 22.519 16.577 1.61 0.00 +ATOM 174 O ILE A 23 33.233 23.659 16.384 1.42 0.00 +ATOM 175 CB ILE A 23 30.520 22.300 17.764 1.88 0.00 +ATOM 176 CG1 ILE A 23 29.006 22.043 17.442 1.88 0.00 +ATOM 177 CG2 ILE A 23 30.832 23.699 18.358 1.88 0.00 +ATOM 178 CD1 ILE A 23 28.407 22.948 16.366 1.88 0.00 +ATOM 179 N GLU A 24 33.548 21.526 16.950 1.64 0.00 +ATOM 180 CA GLU A 24 35.031 21.722 17.069 1.88 1.35 +ATOM 181 C GLU A 24 35.615 22.190 15.759 1.61 0.00 +ATOM 182 O GLU A 24 36.532 23.046 15.724 1.42 3.00 +ATOM 183 CB GLU A 24 35.667 20.383 17.447 1.88 1.35 +ATOM 184 CG GLU A 24 37.128 20.293 17.872 1.88 28.39 +ATOM 185 CD GLU A 24 37.561 18.851 18.082 1.61 3.42 +ATOM 186 OE1 GLU A 24 37.758 18.024 17.195 1.42 41.97 +ATOM 187 OE2 GLU A 24 37.628 18.599 19.313 1.46 40.09 +ATOM 188 N ASN A 25 35.139 21.624 14.662 1.64 0.00 +ATOM 189 CA ASN A 25 35.590 21.945 13.302 1.88 4.06 +ATOM 190 C ASN A 25 35.238 23.382 12.920 1.61 0.00 +ATOM 191 O ASN A 25 36.066 24.109 12.333 1.42 0.00 +ATOM 192 CB ASN A 25 35.064 20.957 12.255 1.88 10.82 +ATOM 193 CG ASN A 25 35.541 21.418 10.871 1.61 2.28 +ATOM 194 OD1 ASN A 25 36.772 21.623 10.676 1.42 26.98 +ATOM 195 ND2 ASN A 25 34.628 21.595 9.920 1.64 8.13 +ATOM 196 N VAL A 26 34.007 23.745 13.250 1.64 0.00 +ATOM 197 CA VAL A 26 33.533 25.097 12.978 1.88 0.00 +ATOM 198 C VAL A 26 34.441 26.099 13.684 1.61 0.00 +ATOM 199 O VAL A 26 34.883 27.090 13.093 1.42 0.00 +ATOM 200 CB VAL A 26 32.060 25.257 13.364 1.88 0.00 +ATOM 201 CG1 VAL A 26 31.684 26.749 13.342 1.88 0.00 +ATOM 202 CG2 VAL A 26 31.152 24.421 12.477 1.88 0.00 +ATOM 203 N LYS A 27 34.734 25.822 14.949 1.64 0.00 +ATOM 204 CA LYS A 27 35.596 26.715 15.736 1.88 0.00 +ATOM 205 C LYS A 27 36.975 26.826 15.107 1.61 0.00 +ATOM 206 O LYS A 27 37.579 27.926 15.159 1.42 0.00 +ATOM 207 CB LYS A 27 35.715 26.203 17.172 1.88 1.35 +ATOM 208 CG LYS A 27 34.343 26.445 17.898 1.88 0.00 +ATOM 209 CD LYS A 27 34.509 26.077 19.360 1.88 1.35 +ATOM 210 CE LYS A 27 33.206 26.311 20.122 1.88 0.00 +ATOM 211 NZ LYS A 27 33.455 25.910 21.546 1.64 12.77 +ATOM 212 N ALA A 28 37.499 25.743 14.571 1.64 0.00 +ATOM 213 CA ALA A 28 38.794 25.761 13.880 1.88 0.00 +ATOM 214 C ALA A 28 38.728 26.591 12.611 1.61 0.00 +ATOM 215 O ALA A 28 39.704 27.346 12.277 1.42 3.00 +ATOM 216 CB ALA A 28 39.285 24.336 13.566 1.88 41.91 +ATOM 217 N LYS A 29 37.633 26.543 11.867 1.64 0.00 +ATOM 218 CA LYS A 29 37.471 27.391 10.668 1.88 2.70 +ATOM 219 C LYS A 29 37.441 28.882 11.052 1.61 0.00 +ATOM 220 O LYS A 29 38.020 29.772 10.382 1.42 1.00 +ATOM 221 CB LYS A 29 36.193 27.058 9.911 1.88 5.41 +ATOM 222 CG LYS A 29 36.153 25.620 9.409 1.88 13.52 +ATOM 223 CD LYS A 29 34.758 25.280 8.900 1.88 0.00 +ATOM 224 CE LYS A 29 34.793 24.264 7.767 1.88 10.82 +ATOM 225 NZ LYS A 29 34.914 24.944 6.441 1.64 32.52 +ATOM 226 N ILE A 30 36.811 29.170 12.192 1.64 0.00 +ATOM 227 CA ILE A 30 36.731 30.570 12.645 1.88 0.00 +ATOM 228 C ILE A 30 38.148 30.981 13.069 1.61 0.00 +ATOM 229 O ILE A 30 38.544 32.150 12.856 1.42 0.00 +ATOM 230 CB ILE A 30 35.708 30.776 13.806 1.88 0.00 +ATOM 231 CG1 ILE A 30 34.228 30.630 13.319 1.88 0.00 +ATOM 232 CG2 ILE A 30 35.874 32.138 14.512 1.88 0.00 +ATOM 233 CD1 ILE A 30 33.284 30.504 14.552 1.88 0.00 +ATOM 234 N GLN A 31 38.883 30.110 13.713 1.64 0.00 +ATOM 235 CA GLN A 31 40.269 30.508 14.115 1.88 0.00 +ATOM 236 C GLN A 31 41.092 30.808 12.851 1.61 0.00 +ATOM 237 O GLN A 31 41.828 31.808 12.681 1.42 4.00 +ATOM 238 CB GLN A 31 40.996 29.399 14.865 1.88 0.00 +ATOM 239 CG GLN A 31 42.445 29.848 15.182 1.88 12.17 +ATOM 240 CD GLN A 31 43.090 28.828 16.095 1.61 1.14 +ATOM 241 OE1 GLN A 31 42.770 27.655 15.906 1.42 21.99 +ATOM 242 NE2 GLN A 31 43.898 29.252 17.050 1.64 36.00 +ATOM 243 N ASP A 32 41.001 29.878 11.931 1.64 0.00 +ATOM 244 CA ASP A 32 41.718 30.022 10.643 1.88 4.06 +ATOM 245 C ASP A 32 41.399 31.338 9.967 1.61 0.00 +ATOM 246 O ASP A 32 42.260 32.036 9.381 1.42 24.98 +ATOM 247 CB ASP A 32 41.398 28.780 9.810 1.88 13.52 +ATOM 248 CG ASP A 32 42.626 28.557 8.928 1.61 4.55 +ATOM 249 OD1 ASP A 32 43.666 28.262 9.539 1.42 40.97 +ATOM 250 OD2 ASP A 32 42.430 28.812 7.728 1.46 41.12 +ATOM 251 N LYS A 33 40.117 31.750 9.988 1.64 0.00 +ATOM 252 CA LYS A 33 39.808 32.994 9.233 1.88 4.06 +ATOM 253 C LYS A 33 39.837 34.271 9.995 1.61 0.00 +ATOM 254 O LYS A 33 40.164 35.323 9.345 1.42 25.98 +ATOM 255 CB LYS A 33 38.615 32.801 8.320 1.88 14.87 +ATOM 256 CG LYS A 33 37.220 32.822 8.827 1.88 1.35 +ATOM 257 CD LYS A 33 36.351 33.613 7.838 1.88 5.41 +ATOM 258 CE LYS A 33 36.322 32.944 6.477 1.88 20.28 +ATOM 259 NZ LYS A 33 35.768 33.945 5.489 1.64 41.81 +ATOM 260 N GLU A 34 39.655 34.335 11.285 1.64 0.00 +ATOM 261 CA GLU A 34 39.676 35.547 12.072 1.88 5.41 +ATOM 262 C GLU A 34 40.675 35.527 13.200 1.61 3.42 +ATOM 263 O GLU A 34 40.814 36.528 13.911 1.42 23.98 +ATOM 264 CB GLU A 34 38.290 35.814 12.698 1.88 1.35 +ATOM 265 CG GLU A 34 37.156 35.985 11.688 1.88 1.35 +ATOM 266 CD GLU A 34 37.192 37.361 11.033 1.61 0.00 +ATOM 267 OE1 GLU A 34 37.519 38.360 11.645 1.42 19.99 +ATOM 268 OE2 GLU A 34 36.861 37.320 9.822 1.46 11.31 +ATOM 269 N GLY A 35 41.317 34.393 13.432 1.64 2.32 +ATOM 270 CA GLY A 35 42.345 34.269 14.431 1.88 27.04 +ATOM 271 C GLY A 35 41.949 34.076 15.842 1.61 1.14 +ATOM 272 O GLY A 35 42.829 34.000 16.739 1.42 19.99 +ATOM 273 N ILE A 36 40.642 33.916 16.112 1.64 0.00 +ATOM 274 CA ILE A 36 40.226 33.716 17.509 1.88 1.35 +ATOM 275 C ILE A 36 40.449 32.278 17.945 1.61 0.00 +ATOM 276 O ILE A 36 39.936 31.336 17.315 1.42 0.00 +ATOM 277 CB ILE A 36 38.693 34.106 17.595 1.88 0.00 +ATOM 278 CG1 ILE A 36 38.471 35.546 17.045 1.88 13.52 +ATOM 279 CG2 ILE A 36 38.146 33.932 19.027 1.88 1.35 +ATOM 280 CD1 ILE A 36 36.958 35.746 16.680 1.88 12.17 +ATOM 281 N PRO A 37 41.189 32.085 19.031 1.64 0.00 +ATOM 282 CA PRO A 37 41.461 30.751 19.594 1.88 0.00 +ATOM 283 C PRO A 37 40.168 30.026 19.918 1.61 0.00 +ATOM 284 O PRO A 37 39.264 30.662 20.521 1.42 0.00 +ATOM 285 CB PRO A 37 42.195 31.142 20.913 1.88 16.22 +ATOM 286 CG PRO A 37 42.904 32.414 20.553 1.88 29.74 +ATOM 287 CD PRO A 37 41.822 33.188 19.813 1.88 9.46 +ATOM 288 N PRO A 38 40.059 28.758 19.607 1.64 0.00 +ATOM 289 CA PRO A 38 38.817 28.020 19.889 1.88 0.00 +ATOM 290 C PRO A 38 38.421 28.048 21.341 1.61 0.00 +ATOM 291 O PRO A 38 37.213 28.036 21.704 1.42 2.00 +ATOM 292 CB PRO A 38 39.090 26.629 19.325 1.88 20.28 +ATOM 293 CG PRO A 38 40.082 26.904 18.198 1.88 12.17 +ATOM 294 CD PRO A 38 41.035 27.909 18.879 1.88 14.87 +ATOM 295 N ASP A 39 39.374 28.090 22.240 1.64 1.16 +ATOM 296 CA ASP A 39 39.063 28.063 23.695 1.88 12.17 +ATOM 297 C ASP A 39 38.365 29.335 24.159 1.61 0.00 +ATOM 298 O ASP A 39 37.684 29.390 25.221 1.42 2.00 +ATOM 299 CB ASP A 39 40.340 27.692 24.468 1.88 33.80 +ATOM 300 CG ASP A 39 40.559 28.585 25.675 1.61 2.28 +ATOM 301 OD1 ASP A 39 40.716 29.809 25.456 1.42 7.00 +ATOM 302 OD2 ASP A 39 40.549 28.090 26.840 1.46 25.70 +ATOM 303 N GLN A 40 38.419 30.373 23.341 1.64 0.00 +ATOM 304 CA GLN A 40 37.738 31.637 23.712 1.88 0.00 +ATOM 305 C GLN A 40 36.334 31.742 23.087 1.61 0.00 +ATOM 306 O GLN A 40 35.574 32.618 23.483 1.42 0.00 +ATOM 307 CB GLN A 40 38.528 32.854 23.182 1.88 0.00 +ATOM 308 CG GLN A 40 39.919 32.854 23.840 1.88 1.35 +ATOM 309 CD GLN A 40 40.760 34.036 23.394 1.61 0.00 +ATOM 310 OE1 GLN A 40 41.975 34.008 23.624 1.42 26.98 +ATOM 311 NE2 GLN A 40 40.140 35.007 22.775 1.64 11.61 +ATOM 312 N GLN A 41 36.000 30.860 22.172 1.64 0.00 +ATOM 313 CA GLN A 41 34.738 30.875 21.473 1.88 0.00 +ATOM 314 C GLN A 41 33.589 30.189 22.181 1.61 0.00 +ATOM 315 O GLN A 41 33.580 29.009 22.499 1.42 0.00 +ATOM 316 CB GLN A 41 34.876 30.237 20.066 1.88 0.00 +ATOM 317 CG GLN A 41 36.012 30.860 19.221 1.88 0.00 +ATOM 318 CD GLN A 41 36.083 30.194 17.875 1.61 0.00 +ATOM 319 OE1 GLN A 41 35.048 29.702 17.393 1.42 0.00 +ATOM 320 NE2 GLN A 41 37.228 30.126 17.233 1.64 0.00 +ATOM 321 N ARG A 42 32.478 30.917 22.269 1.64 0.00 +ATOM 322 CA ARG A 42 31.200 30.329 22.780 1.88 1.35 +ATOM 323 C ARG A 42 30.210 30.509 21.650 1.61 0.00 +ATOM 324 O ARG A 42 29.978 31.726 21.269 1.42 0.00 +ATOM 325 CB ARG A 42 30.847 30.931 24.118 1.88 0.00 +ATOM 326 CG ARG A 42 29.412 30.796 24.598 1.88 0.00 +ATOM 327 CD ARG A 42 29.271 31.314 26.016 1.88 16.22 +ATOM 328 NE ARG A 42 27.875 31.317 26.443 1.64 3.48 +ATOM 329 CZ ARG A 42 27.132 32.423 26.574 1.61 2.28 +ATOM 330 NH1 ARG A 42 27.630 33.656 26.461 1.64 23.23 +ATOM 331 NH2 ARG A 42 25.810 32.299 26.732 1.64 44.13 +ATOM 332 N LEU A 43 29.694 29.436 21.054 1.64 1.16 +ATOM 333 CA LEU A 43 28.762 29.573 19.906 1.88 0.00 +ATOM 334 C LEU A 43 27.331 29.317 20.364 1.61 0.00 +ATOM 335 O LEU A 43 27.101 28.346 21.097 1.42 0.00 +ATOM 336 CB LEU A 43 29.151 28.655 18.755 1.88 0.00 +ATOM 337 CG LEU A 43 30.416 28.912 17.980 1.88 0.00 +ATOM 338 CD1 LEU A 43 30.738 27.693 17.122 1.88 0.00 +ATOM 339 CD2 LEU A 43 30.205 30.168 17.129 1.88 0.00 +ATOM 340 N ILE A 44 26.436 30.232 20.004 1.64 0.00 +ATOM 341 CA ILE A 44 25.034 30.170 20.401 1.88 0.00 +ATOM 342 C ILE A 44 24.101 30.149 19.196 1.61 0.00 +ATOM 343 O ILE A 44 24.196 30.948 18.287 1.42 0.00 +ATOM 344 CB ILE A 44 24.639 31.426 21.286 1.88 1.35 +ATOM 345 CG1 ILE A 44 25.646 31.670 22.421 1.88 2.70 +ATOM 346 CG2 ILE A 44 23.181 31.309 21.824 1.88 22.98 +ATOM 347 CD1 ILE A 44 25.778 30.436 23.356 1.88 4.06 +ATOM 348 N PHE A 45 23.141 29.187 19.241 1.64 0.00 +ATOM 349 CA PHE A 45 22.126 29.062 18.183 1.88 0.00 +ATOM 350 C PHE A 45 20.835 28.629 18.904 1.61 0.00 +ATOM 351 O PHE A 45 20.821 27.734 19.749 1.42 0.00 +ATOM 352 CB PHE A 45 22.494 28.057 17.109 1.88 0.00 +ATOM 353 CG PHE A 45 21.447 27.869 16.026 1.61 0.00 +ATOM 354 CD1 PHE A 45 21.325 28.813 15.005 1.76 1.25 +ATOM 355 CD2 PHE A 45 20.638 26.735 16.053 1.76 0.00 +ATOM 356 CE1 PHE A 45 20.369 28.648 14.001 1.76 12.55 +ATOM 357 CE2 PHE A 45 19.677 26.539 15.051 1.76 7.53 +ATOM 358 CZ PHE A 45 19.593 27.465 14.021 1.76 15.06 +ATOM 359 N ALA A 46 19.810 29.378 18.578 1.64 9.29 +ATOM 360 CA ALA A 46 18.443 29.143 19.083 1.88 17.58 +ATOM 361 C ALA A 46 18.453 28.941 20.591 1.61 1.14 +ATOM 362 O ALA A 46 17.860 27.994 21.128 1.42 12.99 +ATOM 363 CB ALA A 46 17.864 27.977 18.346 1.88 32.45 +ATOM 364 N GLY A 47 19.172 29.808 21.243 1.64 8.13 +ATOM 365 CA GLY A 47 19.399 29.894 22.655 1.88 31.09 +ATOM 366 C GLY A 47 20.083 28.729 23.321 1.61 0.00 +ATOM 367 O GLY A 47 19.991 28.584 24.561 1.42 33.98 +ATOM 368 N LYS A 48 20.801 27.931 22.578 1.64 0.00 +ATOM 369 CA LYS A 48 21.550 26.796 23.133 1.88 4.06 +ATOM 370 C LYS A 48 23.046 27.087 22.913 1.61 0.00 +ATOM 371 O LYS A 48 23.383 27.627 21.870 1.42 0.00 +ATOM 372 CB LYS A 48 21.242 25.519 22.391 1.88 5.41 +ATOM 373 CG LYS A 48 19.762 25.077 22.455 1.88 18.93 +ATOM 374 CD LYS A 48 19.634 23.885 21.531 1.88 22.98 +ATOM 375 CE LYS A 48 18.791 24.221 20.313 1.88 14.87 +ATOM 376 NZ LYS A 48 17.440 24.655 20.827 1.64 34.84 +ATOM 377 N GLN A 49 23.880 26.727 23.851 1.64 9.29 +ATOM 378 CA GLN A 49 25.349 26.872 23.643 1.88 0.00 +ATOM 379 C GLN A 49 25.743 25.586 22.922 1.61 0.00 +ATOM 380 O GLN A 49 25.325 24.489 23.378 1.42 15.99 +ATOM 381 CB GLN A 49 26.070 27.025 24.960 1.88 18.93 +ATOM 382 CG GLN A 49 27.553 27.356 24.695 1.88 2.70 +ATOM 383 CD GLN A 49 28.262 27.576 26.020 1.61 1.14 +ATOM 384 OE1 GLN A 49 29.189 26.840 26.335 1.42 31.98 +ATOM 385 NE2 GLN A 49 27.777 28.585 26.739 1.64 22.07 +ATOM 386 N LEU A 50 26.465 25.689 21.833 1.64 0.00 +ATOM 387 CA LEU A 50 26.826 24.521 21.012 1.88 0.00 +ATOM 388 C LEU A 50 27.994 23.781 21.643 1.61 0.00 +ATOM 389 O LEU A 50 28.904 24.444 22.098 1.42 5.00 +ATOM 390 CB LEU A 50 27.043 24.992 19.571 1.88 0.00 +ATOM 391 CG LEU A 50 25.931 25.844 18.959 1.88 0.00 +ATOM 392 CD1 LEU A 50 26.203 26.083 17.471 1.88 0.00 +ATOM 393 CD2 LEU A 50 24.577 25.190 19.079 1.88 0.00 +ATOM 394 N GLU A 51 27.942 22.448 21.648 1.64 0.00 +ATOM 395 CA GLU A 51 29.015 21.657 22.288 1.88 6.76 +ATOM 396 C GLU A 51 29.942 21.106 21.240 1.61 0.00 +ATOM 397 O GLU A 51 29.470 20.677 20.190 1.42 0.00 +ATOM 398 CB GLU A 51 28.348 20.540 23.066 1.88 5.41 +ATOM 399 CG GLU A 51 29.247 19.456 23.705 1.88 12.17 +ATOM 400 CD GLU A 51 28.722 19.047 25.066 1.61 5.69 +ATOM 401 OE1 GLU A 51 29.139 18.132 25.746 1.42 46.97 +ATOM 402 OE2 GLU A 51 27.777 19.842 25.367 1.46 38.03 +ATOM 403 N ASP A 52 31.233 21.090 21.459 1.64 2.32 +ATOM 404 CA ASP A 52 32.262 20.670 20.514 1.88 0.00 +ATOM 405 C ASP A 52 32.128 19.364 19.750 1.61 0.00 +ATOM 406 O ASP A 52 32.546 19.317 18.558 1.42 1.00 +ATOM 407 CB ASP A 52 33.638 20.716 21.242 1.88 17.58 +ATOM 408 CG ASP A 52 34.174 22.129 21.354 1.61 2.28 +ATOM 409 OD1 ASP A 52 35.252 22.322 21.958 1.42 36.98 +ATOM 410 OD2 ASP A 52 33.544 23.086 20.883 1.46 1.03 +ATOM 411 N GLY A 53 31.697 18.311 20.406 1.64 2.32 +ATOM 412 CA GLY A 53 31.568 16.962 19.825 1.88 27.04 +ATOM 413 C GLY A 53 30.320 16.698 19.051 1.61 0.00 +ATOM 414 O GLY A 53 30.198 15.657 18.366 1.42 10.99 +ATOM 415 N ARG A 54 29.340 17.594 19.076 1.64 0.00 +ATOM 416 CA ARG A 54 28.108 17.439 18.276 1.88 0.00 +ATOM 417 C ARG A 54 28.375 17.999 16.887 1.61 0.00 +ATOM 418 O ARG A 54 29.326 18.786 16.690 1.42 0.00 +ATOM 419 CB ARG A 54 26.926 18.191 18.892 1.88 0.00 +ATOM 420 CG ARG A 54 26.621 17.799 20.352 1.88 4.06 +ATOM 421 CD ARG A 54 26.010 16.370 20.280 1.88 22.98 +ATOM 422 NE ARG A 54 26.975 15.521 20.942 1.64 9.29 +ATOM 423 CZ ARG A 54 27.603 14.423 20.655 1.61 1.14 +ATOM 424 NH1 ARG A 54 27.479 13.733 19.537 1.64 36.00 +ATOM 425 NH2 ARG A 54 28.519 13.967 21.550 1.64 48.78 +ATOM 426 N THR A 55 27.510 17.689 15.954 1.64 0.00 +ATOM 427 CA THR A 55 27.574 18.192 14.563 1.88 0.00 +ATOM 428 C THR A 55 26.482 19.280 14.432 1.61 0.00 +ATOM 429 O THR A 55 25.609 19.388 15.287 1.42 0.00 +ATOM 430 CB THR A 55 27.299 17.055 13.533 1.88 0.00 +ATOM 431 OG1 THR A 55 25.925 16.611 13.913 1.46 1.03 +ATOM 432 CG2 THR A 55 28.236 15.864 13.558 1.88 29.74 +ATOM 433 N LEU A 56 26.585 20.063 13.378 1.64 0.00 +ATOM 434 CA LEU A 56 25.594 21.109 13.072 1.88 0.00 +ATOM 435 C LEU A 56 24.241 20.436 12.857 1.61 0.00 +ATOM 436 O LEU A 56 23.264 20.951 13.329 1.42 0.00 +ATOM 437 CB LEU A 56 26.084 21.888 11.833 1.88 0.00 +ATOM 438 CG LEU A 56 27.426 22.616 11.902 1.88 0.00 +ATOM 439 CD1 LEU A 56 27.718 23.341 10.578 1.88 0.00 +ATOM 440 CD2 LEU A 56 27.380 23.721 12.955 1.88 0.00 +ATOM 441 N SER A 57 24.240 19.233 12.246 1.64 0.00 +ATOM 442 CA SER A 57 22.924 18.583 12.025 1.88 5.41 +ATOM 443 C SER A 57 22.229 18.244 13.325 1.61 1.14 +ATOM 444 O SER A 57 20.963 18.253 13.395 1.42 13.99 +ATOM 445 CB SER A 57 23.059 17.326 11.154 1.88 29.74 +ATOM 446 OG SER A 57 23.914 16.395 11.755 1.46 14.39 +ATOM 447 N ASP A 58 22.997 17.978 14.366 1.64 0.00 +ATOM 448 CA ASP A 58 22.418 17.638 15.693 1.88 5.41 +ATOM 449 C ASP A 58 21.460 18.737 16.163 1.61 0.00 +ATOM 450 O ASP A 58 20.497 18.506 16.900 1.42 32.98 +ATOM 451 CB ASP A 58 23.461 17.331 16.741 1.88 8.11 +ATOM 452 CG ASP A 58 24.184 16.016 16.619 1.61 3.42 +ATOM 453 OD1 ASP A 58 25.303 15.894 17.152 1.42 4.00 +ATOM 454 OD2 ASP A 58 23.572 15.107 15.975 1.46 33.92 +ATOM 455 N TYR A 59 21.846 19.954 15.905 1.64 0.00 +ATOM 456 CA TYR A 59 21.079 21.149 16.251 1.88 2.70 +ATOM 457 C TYR A 59 20.142 21.590 15.149 1.61 0.00 +ATOM 458 O TYR A 59 19.499 22.645 15.321 1.42 6.00 +ATOM 459 CB TYR A 59 22.085 22.254 16.581 1.88 0.00 +ATOM 460 CG TYR A 59 22.945 21.951 17.785 1.61 0.00 +ATOM 461 CD1 TYR A 59 24.272 21.544 17.644 1.76 0.00 +ATOM 462 CD2 TYR A 59 22.437 22.157 19.065 1.76 3.76 +ATOM 463 CE1 TYR A 59 25.052 21.285 18.776 1.76 0.00 +ATOM 464 CE2 TYR A 59 23.204 21.907 20.192 1.76 13.80 +ATOM 465 CZ TYR A 59 24.517 21.470 20.030 1.61 1.14 +ATOM 466 OH TYR A 59 25.248 21.302 21.191 1.46 8.22 +ATOM 467 N ASN A 60 19.993 20.884 14.049 1.64 0.00 +ATOM 468 CA ASN A 60 19.065 21.352 12.999 1.88 1.35 +ATOM 469 C ASN A 60 19.442 22.745 12.510 1.61 0.00 +ATOM 470 O ASN A 60 18.571 23.610 12.289 1.42 8.99 +ATOM 471 CB ASN A 60 17.586 21.282 13.461 1.88 27.04 +ATOM 472 CG ASN A 60 16.576 21.258 12.315 1.61 1.14 +ATOM 473 OD1 ASN A 60 15.440 21.819 12.378 1.42 38.97 +ATOM 474 ND2 ASN A 60 16.924 20.586 11.216 1.64 36.00 +ATOM 475 N ILE A 61 20.717 22.964 12.260 1.64 0.00 +ATOM 476 CA ILE A 61 21.184 24.263 11.690 1.88 0.00 +ATOM 477 C ILE A 61 21.110 24.111 10.173 1.61 0.00 +ATOM 478 O ILE A 61 21.841 23.198 9.686 1.42 5.00 +ATOM 479 CB ILE A 61 22.650 24.516 12.172 1.88 0.00 +ATOM 480 CG1 ILE A 61 22.662 24.819 13.699 1.88 0.00 +ATOM 481 CG2 ILE A 61 23.376 25.645 11.409 1.88 0.00 +ATOM 482 CD1 ILE A 61 24.123 24.981 14.195 1.88 0.00 +ATOM 483 N GLN A 62 20.291 24.875 9.507 1.64 1.16 +ATOM 484 CA GLN A 62 20.081 24.773 8.033 1.88 5.41 +ATOM 485 C GLN A 62 20.822 25.914 7.332 1.61 0.00 +ATOM 486 O GLN A 62 21.323 26.830 8.008 1.42 0.00 +ATOM 487 CB GLN A 62 18.599 24.736 7.727 1.88 10.82 +ATOM 488 CG GLN A 62 17.819 23.434 7.900 1.88 20.28 +ATOM 489 CD GLN A 62 16.509 23.529 7.116 1.61 5.69 +ATOM 490 OE1 GLN A 62 15.446 22.980 7.433 1.42 39.97 +ATOM 491 NE2 GLN A 62 16.539 24.293 6.009 1.64 40.65 +ATOM 492 N LYS A 63 20.924 25.862 6.006 1.64 1.16 +ATOM 493 CA LYS A 63 21.656 26.847 5.240 1.88 0.00 +ATOM 494 C LYS A 63 21.127 28.240 5.574 1.61 0.00 +ATOM 495 O LYS A 63 19.958 28.465 5.842 1.42 13.99 +ATOM 496 CB LYS A 63 21.631 26.642 3.731 1.88 5.41 +ATOM 497 CG LYS A 63 20.210 26.423 3.175 1.88 9.46 +ATOM 498 CD LYS A 63 20.268 26.589 1.656 1.88 16.22 +ATOM 499 CE LYS A 63 19.202 25.857 0.891 1.88 43.26 +ATOM 500 NZ LYS A 63 17.884 26.544 1.075 1.64 47.61 +ATOM 501 N GLU A 64 22.099 29.163 5.605 1.64 0.00 +ATOM 502 CA GLU A 64 21.907 30.563 5.881 1.88 0.00 +ATOM 503 C GLU A 64 21.466 30.953 7.261 1.61 1.14 +ATOM 504 O GLU A 64 21.066 32.112 7.533 1.42 14.99 +ATOM 505 CB GLU A 64 21.023 31.223 4.784 1.88 16.22 +ATOM 506 CG GLU A 64 21.861 31.342 3.474 1.88 9.46 +ATOM 507 CD GLU A 64 21.156 30.726 2.311 1.61 4.55 +ATOM 508 OE1 GLU A 64 19.942 30.793 2.170 1.42 29.98 +ATOM 509 OE2 GLU A 64 21.954 30.152 1.535 1.46 23.64 +ATOM 510 N SER A 65 21.674 30.034 8.191 1.64 0.00 +ATOM 511 CA SER A 65 21.419 30.253 9.620 1.88 13.52 +ATOM 512 C SER A 65 22.504 31.228 10.136 1.61 0.00 +ATOM 513 O SER A 65 23.579 31.321 9.554 1.42 0.00 +ATOM 514 CB SER A 65 21.637 28.923 10.353 1.88 0.00 +ATOM 515 OG SER A 65 20.544 28.047 10.059 1.46 8.22 +ATOM 516 N THR A 66 22.241 31.873 11.241 1.64 5.81 +ATOM 517 CA THR A 66 23.212 32.762 11.891 1.88 0.00 +ATOM 518 C THR A 66 23.509 32.224 13.290 1.61 0.00 +ATOM 519 O THR A 66 22.544 31.942 14.034 1.42 7.99 +ATOM 520 CB THR A 66 22.699 34.267 11.985 1.88 14.87 +ATOM 521 OG1 THR A 66 22.495 34.690 10.589 1.46 18.50 +ATOM 522 CG2 THR A 66 23.727 35.131 12.722 1.88 8.11 +ATOM 523 N LEU A 67 24.790 32.021 13.618 1.64 0.00 +ATOM 524 CA LEU A 67 25.149 31.609 14.980 1.88 0.00 +ATOM 525 C LEU A 67 25.698 32.876 15.669 1.61 0.00 +ATOM 526 O LEU A 67 26.158 33.730 14.894 1.42 0.00 +ATOM 527 CB LEU A 67 26.310 30.594 14.967 1.88 0.00 +ATOM 528 CG LEU A 67 26.290 29.480 13.960 1.88 0.00 +ATOM 529 CD1 LEU A 67 27.393 28.442 14.229 1.88 0.00 +ATOM 530 CD2 LEU A 67 24.942 28.807 13.952 1.88 0.00 +ATOM 531 N HIS A 68 25.621 32.945 16.950 1.64 0.00 +ATOM 532 CA HIS A 68 26.179 34.127 17.650 1.88 0.00 +ATOM 533 C HIS A 68 27.475 33.651 18.304 1.61 0.00 +ATOM 534 O HIS A 68 27.507 32.587 18.958 1.42 0.00 +ATOM 535 CB HIS A 68 25.214 34.565 18.780 1.88 6.76 +ATOM 536 CG HIS A 68 23.978 35.121 18.126 1.61 0.00 +ATOM 537 ND1 HIS A 68 23.853 36.432 17.781 1.64 11.61 +ATOM 538 CD2 HIS A 68 22.824 34.514 17.782 1.76 12.55 +ATOM 539 CE1 HIS A 68 22.674 36.627 17.200 1.76 22.59 +ATOM 540 NE2 HIS A 68 22.045 35.455 17.173 1.64 24.39 +ATOM 541 N LEU A 69 28.525 34.447 18.189 1.64 0.00 +ATOM 542 CA LEU A 69 29.801 34.145 18.829 1.88 0.00 +ATOM 543 C LEU A 69 30.052 35.042 20.004 1.61 0.00 +ATOM 544 O LEU A 69 30.105 36.305 19.788 1.42 1.00 +ATOM 545 CB LEU A 69 30.925 34.304 17.753 1.88 0.00 +ATOM 546 CG LEU A 69 32.345 34.183 18.358 1.88 1.35 +ATOM 547 CD1 LEU A 69 32.555 32.783 18.870 1.88 0.00 +ATOM 548 CD2 LEU A 69 33.361 34.491 17.245 1.88 1.35 +ATOM 549 N VAL A 70 30.124 34.533 21.191 1.64 0.00 +ATOM 550 CA VAL A 70 30.479 35.369 22.374 1.88 0.00 +ATOM 551 C VAL A 70 31.901 34.910 22.728 1.61 0.00 +ATOM 552 O VAL A 70 32.190 33.696 22.635 1.42 0.00 +ATOM 553 CB VAL A 70 29.472 35.181 23.498 1.88 0.00 +ATOM 554 CG1 VAL A 70 29.821 35.957 24.765 1.88 21.63 +ATOM 555 CG2 VAL A 70 28.049 35.454 23.071 1.88 16.22 +ATOM 556 N LEU A 71 32.763 35.831 23.090 1.64 1.16 +ATOM 557 CA LEU A 71 34.145 35.472 23.481 1.88 0.00 +ATOM 558 C LEU A 71 34.239 35.353 24.979 1.61 0.00 +ATOM 559 O LEU A 71 33.707 36.197 25.728 1.42 20.99 +ATOM 560 CB LEU A 71 35.114 36.564 22.907 1.88 14.87 +ATOM 561 CG LEU A 71 35.926 35.979 21.737 1.88 0.00 +ATOM 562 CD1 LEU A 71 35.003 35.084 20.920 1.88 2.70 +ATOM 563 CD2 LEU A 71 36.533 37.087 20.917 1.88 35.15 +ATOM 564 N ARG A 72 34.930 34.384 25.451 1.64 0.00 +ATOM 565 CA ARG A 72 35.161 34.174 26.896 1.88 8.11 +ATOM 566 C ARG A 72 36.671 34.296 27.089 1.61 0.00 +ATOM 567 O ARG A 72 37.305 33.233 26.795 1.42 1.00 +ATOM 568 CB ARG A 72 34.717 32.760 27.286 1.88 14.87 +ATOM 569 CG ARG A 72 35.752 32.054 28.160 1.88 14.87 +ATOM 570 CD ARG A 72 35.612 30.577 28.044 1.88 21.63 +ATOM 571 NE ARG A 72 35.040 30.252 26.730 1.64 0.00 +ATOM 572 CZ ARG A 72 34.338 29.103 26.650 1.61 0.00 +ATOM 573 NH1 ARG A 72 34.110 28.437 27.768 1.64 45.29 +ATOM 574 NH2 ARG A 72 34.014 28.657 25.457 1.64 13.94 +ATOM 575 N LEU A 73 37.197 35.397 27.513 1.64 6.97 +ATOM 576 CA LEU A 73 38.668 35.502 27.680 1.88 0.00 +ATOM 577 C LEU A 73 39.076 34.931 29.031 1.61 0.00 +ATOM 578 O LEU A 73 38.297 34.946 29.996 1.42 21.99 +ATOM 579 CB LEU A 73 39.080 36.941 27.406 1.88 12.17 +ATOM 580 CG LEU A 73 39.502 37.340 26.002 1.88 9.46 +ATOM 581 CD1 LEU A 73 38.684 36.647 24.923 1.88 2.70 +ATOM 582 CD2 LEU A 73 39.337 38.854 25.862 1.88 67.60 +ATOM 583 N ARG A 74 40.294 34.412 29.045 1.64 4.65 +ATOM 584 CA ARG A 74 40.873 33.802 30.253 1.88 1.35 +ATOM 585 C ARG A 74 41.765 34.829 30.944 1.61 0.00 +ATOM 586 O ARG A 74 42.945 34.994 30.583 1.42 31.98 +ATOM 587 CB ARG A 74 41.651 32.529 29.923 1.88 6.76 +ATOM 588 CG ARG A 74 41.608 31.444 30.989 1.88 29.74 +ATOM 589 CD ARG A 74 41.896 30.080 30.456 1.88 25.69 +ATOM 590 NE ARG A 74 43.311 29.735 30.563 1.64 22.07 +ATOM 591 CZ ARG A 74 44.174 29.905 29.554 1.61 2.28 +ATOM 592 NH1 ARG A 74 43.754 30.312 28.356 1.64 29.03 +ATOM 593 NH2 ARG A 74 45.477 29.726 29.763 1.64 60.39 +ATOM 594 N GLY A 75 41.165 35.531 31.898 1.64 9.29 +ATOM 595 CA GLY A 75 41.845 36.550 32.686 1.88 36.50 +ATOM 596 C GLY A 75 41.251 37.941 32.588 1.61 3.42 +ATOM 597 O GLY A 75 41.102 38.523 31.500 1.42 24.98 +ATOM 598 N GLY A 76 40.946 38.472 33.757 1.64 8.13 +ATOM 599 CA GLY A 76 40.373 39.813 33.944 1.88 39.21 +ATOM 600 C GLY A 76 40.031 39.992 35.432 1.61 5.69 +ATOM 601 O GLY A 76 38.933 40.525 35.687 1.42 44.97 +ATOM 602 OXT GLY A 76 40.862 39.575 36.251 1.46 44.20 +TER 603 GLY A 76 +ENDMDL diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/1ubq.occ.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/1ubq.occ.pdb new file mode 100644 index 0000000000000000000000000000000000000000..412e9655723f253c54878c462ced6c01359fe587 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/1ubq.occ.pdb @@ -0,0 +1,6 @@ +MODEL 1 +ATOM 1 N MET A 1 27.340 24.430 2.614 3.64 17.42 +ATOM 2 CA MET A 1 26.266 25.413 2.842 1.88 16.22 +ATOM 3 C MET A 1 26.913 26.639 3.531 1.61 0.00 +TER 4 MET A 1 +ENDMDL diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/1ubq.occ.pdb~ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/1ubq.occ.pdb~ new file mode 100644 index 0000000000000000000000000000000000000000..311707b516cd33150fae86d2a4b79e758932b4a4 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/1ubq.occ.pdb~ @@ -0,0 +1,6 @@ +MODEL 1 +ATOM 1 N MET A 1 27.340 24.430 2.614 1.64 17.42 +ATOM 2 CA MET A 1 26.266 25.413 2.842 1.88 16.22 +ATOM 3 C MET A 1 26.913 26.639 3.531 1.61 0.00 +TER 4 MET A 1 +ENDMDL diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/1ubq.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/1ubq.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2beb2727c07fee2231534002ea0a757a6353318e --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/1ubq.pdb @@ -0,0 +1,983 @@ +HEADER CHROMOSOMAL PROTEIN 02-JAN-87 1UBQ +TITLE STRUCTURE OF UBIQUITIN REFINED AT 1.8 ANGSTROMS RESOLUTION +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: UBIQUITIN; +COMPND 3 CHAIN: A; +COMPND 4 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; +SOURCE 3 ORGANISM_COMMON: HUMAN; +SOURCE 4 ORGANISM_TAXID: 9606 +KEYWDS CHROMOSOMAL PROTEIN +EXPDTA X-RAY DIFFRACTION +AUTHOR S.VIJAY-KUMAR,C.E.BUGG,W.J.COOK +REVDAT 5 09-MAR-11 1UBQ 1 REMARK +REVDAT 4 24-FEB-09 1UBQ 1 VERSN +REVDAT 3 01-APR-03 1UBQ 1 JRNL +REVDAT 2 16-JUL-87 1UBQ 1 JRNL REMARK +REVDAT 1 16-APR-87 1UBQ 0 +JRNL AUTH S.VIJAY-KUMAR,C.E.BUGG,W.J.COOK +JRNL TITL STRUCTURE OF UBIQUITIN REFINED AT 1.8 A RESOLUTION. +JRNL REF J.MOL.BIOL. V. 194 531 1987 +JRNL REFN ISSN 0022-2836 +JRNL PMID 3041007 +JRNL DOI 10.1016/0022-2836(87)90679-6 +REMARK 1 +REMARK 1 REFERENCE 1 +REMARK 1 AUTH S.VIJAY-KUMAR,C.E.BUGG,K.D.WILKINSON,R.D.VIERSTRA, +REMARK 1 AUTH 2 P.M.HATFIELD,W.J.COOK +REMARK 1 TITL COMPARISON OF THE THREE-DIMENSIONAL STRUCTURES OF HUMAN, +REMARK 1 TITL 2 YEAST, AND OAT UBIQUITIN +REMARK 1 REF J.BIOL.CHEM. V. 262 6396 1987 +REMARK 1 REFN ISSN 0021-9258 +REMARK 1 REFERENCE 2 +REMARK 1 AUTH S.VIJAY-KUMAR,C.E.BUGG,K.D.WILKINSON,W.J.COOK +REMARK 1 TITL THREE-DIMENSIONAL STRUCTURE OF UBIQUITIN AT 2.8 ANGSTROMS +REMARK 1 TITL 2 RESOLUTION +REMARK 1 REF PROC.NATL.ACAD.SCI.USA V. 82 3582 1985 +REMARK 1 REFN ISSN 0027-8424 +REMARK 1 REFERENCE 3 +REMARK 1 AUTH W.J.COOK,F.L.SUDDATH,C.E.BUGG,G.GOLDSTEIN +REMARK 1 TITL CRYSTALLIZATION AND PRELIMINARY X-RAY INVESTIGATION OF +REMARK 1 TITL 2 UBIQUITIN, A NON-HISTONE CHROMOSOMAL PROTEIN +REMARK 1 REF J.MOL.BIOL. V. 130 353 1979 +REMARK 1 REFN ISSN 0022-2836 +REMARK 1 REFERENCE 4 +REMARK 1 AUTH D.H.SCHLESINGER,G.GOLDSTEIN +REMARK 1 TITL MOLECULAR CONSERVATION OF 74 AMINO ACID SEQUENCE OF +REMARK 1 TITL 2 UBIQUITIN BETWEEN CATTLE AND MAN +REMARK 1 REF NATURE V. 255 423 1975 +REMARK 1 REFN ISSN 0028-0836 +REMARK 2 +REMARK 2 RESOLUTION. 1.80 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : PROLSQ +REMARK 3 AUTHORS : KONNERT,HENDRICKSON +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL +REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL +REMARK 3 COMPLETENESS FOR RANGE (%) : NULL +REMARK 3 NUMBER OF REFLECTIONS : NULL +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : NULL +REMARK 3 FREE R VALUE TEST SET SELECTION : NULL +REMARK 3 R VALUE (WORKING + TEST SET) : 0.176 +REMARK 3 R VALUE (WORKING SET) : NULL +REMARK 3 FREE R VALUE : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT : NULL +REMARK 3 +REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. +REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL +REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL +REMARK 3 FREE R VALUE (NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL +REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 602 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 0 +REMARK 3 SOLVENT ATOMS : 58 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : NULL +REMARK 3 B22 (A**2) : NULL +REMARK 3 B33 (A**2) : NULL +REMARK 3 B12 (A**2) : NULL +REMARK 3 B13 (A**2) : NULL +REMARK 3 B23 (A**2) : NULL +REMARK 3 +REMARK 3 ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM SIGMAA (A) : NULL +REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. +REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA +REMARK 3 BOND LENGTH (A) : 0.016 ; NULL +REMARK 3 ANGLE DISTANCE (A) : NULL ; NULL +REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : NULL ; NULL +REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL +REMARK 3 +REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL +REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL +REMARK 3 +REMARK 3 NON-BONDED CONTACT RESTRAINTS. +REMARK 3 SINGLE TORSION (A) : NULL ; NULL +REMARK 3 MULTIPLE TORSION (A) : NULL ; NULL +REMARK 3 H-BOND (X...Y) (A) : NULL ; NULL +REMARK 3 H-BOND (X-H...Y) (A) : NULL ; NULL +REMARK 3 +REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS. +REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL +REMARK 3 PLANAR (DEGREES) : NULL ; NULL +REMARK 3 STAGGERED (DEGREES) : NULL ; NULL +REMARK 3 TRANSVERSE (DEGREES) : NULL ; NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA +REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 1UBQ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : NULL +REMARK 200 TEMPERATURE (KELVIN) : NULL +REMARK 200 PH : NULL +REMARK 200 NUMBER OF CRYSTALS USED : NULL +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : NULL +REMARK 200 RADIATION SOURCE : NULL +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL +REMARK 200 WAVELENGTH OR RANGE (A) : NULL +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : NULL +REMARK 200 DETECTOR MANUFACTURER : NULL +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL +REMARK 200 DATA SCALING SOFTWARE : NULL +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL +REMARK 200 RESOLUTION RANGE HIGH (A) : NULL +REMARK 200 RESOLUTION RANGE LOW (A) : NULL +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : NULL +REMARK 200 DATA REDUNDANCY : NULL +REMARK 200 R MERGE (I) : NULL +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : NULL +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL +REMARK 200 COMPLETENESS FOR SHELL (%) : NULL +REMARK 200 DATA REDUNDANCY IN SHELL : NULL +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: NULL +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL +REMARK 200 SOFTWARE USED: NULL +REMARK 200 STARTING MODEL: NULL +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 32.94 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.83 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: NULL +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X+1/2,-Y,Z+1/2 +REMARK 290 3555 -X,Y+1/2,-Z+1/2 +REMARK 290 4555 X+1/2,-Y+1/2,-Z +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 25.42000 +REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 14.47500 +REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 21.38500 +REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 14.47500 +REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 25.42000 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 21.38500 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: CLOSE CONTACTS +REMARK 500 +REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC +REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 +REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A +REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 +REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE +REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. +REMARK 500 +REMARK 500 DISTANCE CUTOFF: +REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS +REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS +REMARK 500 +REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE +REMARK 500 OE2 GLU A 16 NH1 ARG A 72 1554 2.02 +REMARK 500 NZ LYS A 48 OXT GLY A 76 4467 2.16 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND ANGLES +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 +REMARK 500 LEU A 15 CA - CB - CG ANGL. DEV. = 14.0 DEGREES +REMARK 500 ARG A 54 CD - NE - CZ ANGL. DEV. = 12.4 DEGREES +REMARK 500 ARG A 54 NE - CZ - NH1 ANGL. DEV. = 5.5 DEGREES +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 525 +REMARK 525 SOLVENT +REMARK 525 +REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT +REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST +REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT +REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE +REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; +REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE +REMARK 525 NUMBER; I=INSERTION CODE): +REMARK 525 +REMARK 525 M RES CSSEQI +REMARK 525 HOH A 93 DISTANCE = 5.65 ANGSTROMS +REMARK 525 HOH A 114 DISTANCE = 5.45 ANGSTROMS +REMARK 525 HOH A 126 DISTANCE = 5.71 ANGSTROMS +DBREF 1UBQ A 1 76 UNP P62988 UBIQ_HUMAN 1 76 +SEQRES 1 A 76 MET GLN ILE PHE VAL LYS THR LEU THR GLY LYS THR ILE +SEQRES 2 A 76 THR LEU GLU VAL GLU PRO SER ASP THR ILE GLU ASN VAL +SEQRES 3 A 76 LYS ALA LYS ILE GLN ASP LYS GLU GLY ILE PRO PRO ASP +SEQRES 4 A 76 GLN GLN ARG LEU ILE PHE ALA GLY LYS GLN LEU GLU ASP +SEQRES 5 A 76 GLY ARG THR LEU SER ASP TYR ASN ILE GLN LYS GLU SER +SEQRES 6 A 76 THR LEU HIS LEU VAL LEU ARG LEU ARG GLY GLY +FORMUL 2 HOH *58(H2 O) +HELIX 1 H1 ILE A 23 GLU A 34 1 12 +HELIX 2 H2 LEU A 56 TYR A 59 5 4 +SHEET 1 BET 5 GLY A 10 VAL A 17 0 +SHEET 2 BET 5 MET A 1 THR A 7 -1 +SHEET 3 BET 5 GLU A 64 ARG A 72 1 +SHEET 4 BET 5 GLN A 40 PHE A 45 -1 +SHEET 5 BET 5 LYS A 48 LEU A 50 -1 +CRYST1 50.840 42.770 28.950 90.00 90.00 90.00 P 21 21 21 4 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.019670 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.023381 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.034542 0.00000 +ATOM 1 N MET A 1 27.340 24.430 2.614 1.00 9.67 N +ATOM 2 CA MET A 1 26.266 25.413 2.842 1.00 10.38 C +ATOM 3 C MET A 1 26.913 26.639 3.531 1.00 9.62 C +ATOM 4 O MET A 1 27.886 26.463 4.263 1.00 9.62 O +ATOM 5 CB MET A 1 25.112 24.880 3.649 1.00 13.77 C +ATOM 6 CG MET A 1 25.353 24.860 5.134 1.00 16.29 C +ATOM 7 SD MET A 1 23.930 23.959 5.904 1.00 17.17 S +ATOM 8 CE MET A 1 24.447 23.984 7.620 1.00 16.11 C +ATOM 9 N GLN A 2 26.335 27.770 3.258 1.00 9.27 N +ATOM 10 CA GLN A 2 26.850 29.021 3.898 1.00 9.07 C +ATOM 11 C GLN A 2 26.100 29.253 5.202 1.00 8.72 C +ATOM 12 O GLN A 2 24.865 29.024 5.330 1.00 8.22 O +ATOM 13 CB GLN A 2 26.733 30.148 2.905 1.00 14.46 C +ATOM 14 CG GLN A 2 26.882 31.546 3.409 1.00 17.01 C +ATOM 15 CD GLN A 2 26.786 32.562 2.270 1.00 20.10 C +ATOM 16 OE1 GLN A 2 27.783 33.160 1.870 1.00 21.89 O +ATOM 17 NE2 GLN A 2 25.562 32.733 1.806 1.00 19.49 N +ATOM 18 N ILE A 3 26.849 29.656 6.217 1.00 5.87 N +ATOM 19 CA ILE A 3 26.235 30.058 7.497 1.00 5.07 C +ATOM 20 C ILE A 3 26.882 31.428 7.862 1.00 4.01 C +ATOM 21 O ILE A 3 27.906 31.711 7.264 1.00 4.61 O +ATOM 22 CB ILE A 3 26.344 29.050 8.645 1.00 6.55 C +ATOM 23 CG1 ILE A 3 27.810 28.748 8.999 1.00 4.72 C +ATOM 24 CG2 ILE A 3 25.491 27.771 8.287 1.00 5.58 C +ATOM 25 CD1 ILE A 3 27.967 28.087 10.417 1.00 10.83 C +ATOM 26 N PHE A 4 26.214 32.097 8.771 1.00 4.55 N +ATOM 27 CA PHE A 4 26.772 33.436 9.197 1.00 4.68 C +ATOM 28 C PHE A 4 27.151 33.362 10.650 1.00 5.30 C +ATOM 29 O PHE A 4 26.350 32.778 11.395 1.00 5.58 O +ATOM 30 CB PHE A 4 25.695 34.498 8.946 1.00 4.83 C +ATOM 31 CG PHE A 4 25.288 34.609 7.499 1.00 7.97 C +ATOM 32 CD1 PHE A 4 24.147 33.966 7.038 1.00 6.69 C +ATOM 33 CD2 PHE A 4 26.136 35.346 6.640 1.00 8.34 C +ATOM 34 CE1 PHE A 4 23.812 34.031 5.677 1.00 9.10 C +ATOM 35 CE2 PHE A 4 25.810 35.392 5.267 1.00 10.61 C +ATOM 36 CZ PHE A 4 24.620 34.778 4.853 1.00 8.90 C +ATOM 37 N VAL A 5 28.260 33.943 11.096 1.00 4.44 N +ATOM 38 CA VAL A 5 28.605 33.965 12.503 1.00 3.87 C +ATOM 39 C VAL A 5 28.638 35.461 12.900 1.00 4.93 C +ATOM 40 O VAL A 5 29.522 36.103 12.320 1.00 6.84 O +ATOM 41 CB VAL A 5 29.963 33.317 12.814 1.00 2.99 C +ATOM 42 CG1 VAL A 5 30.211 33.394 14.304 1.00 5.28 C +ATOM 43 CG2 VAL A 5 29.957 31.838 12.352 1.00 9.13 C +ATOM 44 N LYS A 6 27.751 35.867 13.740 1.00 6.04 N +ATOM 45 CA LYS A 6 27.691 37.315 14.143 1.00 6.12 C +ATOM 46 C LYS A 6 28.469 37.475 15.420 1.00 6.57 C +ATOM 47 O LYS A 6 28.213 36.753 16.411 1.00 5.76 O +ATOM 48 CB LYS A 6 26.219 37.684 14.307 1.00 7.45 C +ATOM 49 CG LYS A 6 25.884 39.139 14.615 1.00 11.12 C +ATOM 50 CD LYS A 6 24.348 39.296 14.642 1.00 14.54 C +ATOM 51 CE LYS A 6 23.865 40.723 14.749 1.00 18.84 C +ATOM 52 NZ LYS A 6 22.375 40.720 14.907 1.00 20.55 N +ATOM 53 N THR A 7 29.426 38.430 15.446 1.00 7.41 N +ATOM 54 CA THR A 7 30.225 38.643 16.662 1.00 7.48 C +ATOM 55 C THR A 7 29.664 39.839 17.434 1.00 8.75 C +ATOM 56 O THR A 7 28.850 40.565 16.859 1.00 8.58 O +ATOM 57 CB THR A 7 31.744 38.879 16.299 1.00 9.61 C +ATOM 58 OG1 THR A 7 31.737 40.257 15.824 1.00 11.78 O +ATOM 59 CG2 THR A 7 32.260 37.969 15.171 1.00 9.17 C +ATOM 60 N LEU A 8 30.132 40.069 18.642 1.00 9.84 N +ATOM 61 CA LEU A 8 29.607 41.180 19.467 1.00 14.15 C +ATOM 62 C LEU A 8 30.075 42.538 18.984 1.00 17.37 C +ATOM 63 O LEU A 8 29.586 43.570 19.483 1.00 17.01 O +ATOM 64 CB LEU A 8 29.919 40.890 20.938 1.00 16.63 C +ATOM 65 CG LEU A 8 29.183 39.722 21.581 1.00 18.88 C +ATOM 66 CD1 LEU A 8 29.308 39.750 23.095 1.00 19.31 C +ATOM 67 CD2 LEU A 8 27.700 39.721 21.228 1.00 18.59 C +ATOM 68 N THR A 9 30.991 42.571 17.998 1.00 18.33 N +ATOM 69 CA THR A 9 31.422 43.940 17.553 1.00 19.24 C +ATOM 70 C THR A 9 30.755 44.351 16.277 1.00 19.48 C +ATOM 71 O THR A 9 31.207 45.268 15.566 1.00 23.14 O +ATOM 72 CB THR A 9 32.979 43.918 17.445 1.00 18.97 C +ATOM 73 OG1 THR A 9 33.174 43.067 16.265 1.00 20.24 O +ATOM 74 CG2 THR A 9 33.657 43.319 18.672 1.00 19.70 C +ATOM 75 N GLY A 10 29.721 43.673 15.885 1.00 19.43 N +ATOM 76 CA GLY A 10 28.978 43.960 14.678 1.00 18.74 C +ATOM 77 C GLY A 10 29.604 43.507 13.393 1.00 17.62 C +ATOM 78 O GLY A 10 29.219 43.981 12.301 1.00 19.74 O +ATOM 79 N LYS A 11 30.563 42.623 13.495 1.00 13.56 N +ATOM 80 CA LYS A 11 31.191 42.012 12.331 1.00 11.91 C +ATOM 81 C LYS A 11 30.459 40.666 12.130 1.00 10.18 C +ATOM 82 O LYS A 11 30.253 39.991 13.133 1.00 9.10 O +ATOM 83 CB LYS A 11 32.672 41.717 12.505 1.00 13.43 C +ATOM 84 CG LYS A 11 33.280 41.086 11.227 1.00 16.69 C +ATOM 85 CD LYS A 11 34.762 40.799 11.470 1.00 17.92 C +ATOM 86 CE LYS A 11 35.614 40.847 10.240 1.00 20.81 C +ATOM 87 NZ LYS A 11 35.100 40.073 9.101 1.00 21.93 N +ATOM 88 N THR A 12 30.163 40.338 10.886 1.00 9.63 N +ATOM 89 CA THR A 12 29.542 39.020 10.653 1.00 9.85 C +ATOM 90 C THR A 12 30.494 38.261 9.729 1.00 11.66 C +ATOM 91 O THR A 12 30.849 38.850 8.706 1.00 12.33 O +ATOM 92 CB THR A 12 28.113 39.049 10.015 1.00 10.85 C +ATOM 93 OG1 THR A 12 27.280 39.722 10.996 1.00 10.91 O +ATOM 94 CG2 THR A 12 27.588 37.635 9.715 1.00 9.63 C +ATOM 95 N ILE A 13 30.795 37.015 10.095 1.00 10.42 N +ATOM 96 CA ILE A 13 31.720 36.289 9.176 1.00 11.84 C +ATOM 97 C ILE A 13 30.955 35.211 8.459 1.00 10.55 C +ATOM 98 O ILE A 13 30.025 34.618 9.040 1.00 11.92 O +ATOM 99 CB ILE A 13 32.995 35.883 9.934 1.00 14.86 C +ATOM 100 CG1 ILE A 13 33.306 34.381 9.840 1.00 14.87 C +ATOM 101 CG2 ILE A 13 33.109 36.381 11.435 1.00 17.08 C +ATOM 102 CD1 ILE A 13 34.535 34.028 10.720 1.00 16.46 C +ATOM 103 N THR A 14 31.244 34.986 7.197 1.00 9.39 N +ATOM 104 CA THR A 14 30.505 33.884 6.512 1.00 9.63 C +ATOM 105 C THR A 14 31.409 32.680 6.446 1.00 11.20 C +ATOM 106 O THR A 14 32.619 32.812 6.125 1.00 11.63 O +ATOM 107 CB THR A 14 30.091 34.393 5.078 1.00 10.38 C +ATOM 108 OG1 THR A 14 31.440 34.513 4.487 1.00 16.30 O +ATOM 109 CG2 THR A 14 29.420 35.756 5.119 1.00 11.66 C +ATOM 110 N LEU A 15 30.884 31.485 6.666 1.00 8.29 N +ATOM 111 CA LEU A 15 31.677 30.275 6.639 1.00 9.03 C +ATOM 112 C LEU A 15 31.022 29.288 5.665 1.00 8.59 C +ATOM 113 O LEU A 15 29.809 29.395 5.545 1.00 7.79 O +ATOM 114 CB LEU A 15 31.562 29.686 8.045 1.00 11.08 C +ATOM 115 CG LEU A 15 32.631 29.444 9.060 1.00 15.79 C +ATOM 116 CD1 LEU A 15 33.814 30.390 9.030 1.00 15.88 C +ATOM 117 CD2 LEU A 15 31.945 29.449 10.436 1.00 15.27 C +ATOM 118 N GLU A 16 31.834 28.412 5.125 1.00 11.04 N +ATOM 119 CA GLU A 16 31.220 27.341 4.275 1.00 11.50 C +ATOM 120 C GLU A 16 31.440 26.079 5.080 1.00 10.13 C +ATOM 121 O GLU A 16 32.576 25.802 5.461 1.00 9.83 O +ATOM 122 CB GLU A 16 31.827 27.262 2.894 1.00 17.22 C +ATOM 123 CG GLU A 16 31.363 28.410 1.962 1.00 23.33 C +ATOM 124 CD GLU A 16 31.671 28.291 0.498 1.00 26.99 C +ATOM 125 OE1 GLU A 16 30.869 28.621 -0.366 1.00 28.86 O +ATOM 126 OE2 GLU A 16 32.835 27.861 0.278 1.00 28.90 O +ATOM 127 N VAL A 17 30.310 25.458 5.384 1.00 8.99 N +ATOM 128 CA VAL A 17 30.288 24.245 6.193 1.00 8.85 C +ATOM 129 C VAL A 17 29.279 23.227 5.641 1.00 8.04 C +ATOM 130 O VAL A 17 28.478 23.522 4.725 1.00 8.99 O +ATOM 131 CB VAL A 17 29.903 24.590 7.665 1.00 9.78 C +ATOM 132 CG1 VAL A 17 30.862 25.496 8.389 1.00 12.05 C +ATOM 133 CG2 VAL A 17 28.476 25.135 7.705 1.00 10.54 C +ATOM 134 N GLU A 18 29.380 22.057 6.232 1.00 7.29 N +ATOM 135 CA GLU A 18 28.468 20.940 5.980 1.00 7.08 C +ATOM 136 C GLU A 18 27.819 20.609 7.316 1.00 6.45 C +ATOM 137 O GLU A 18 28.449 20.674 8.360 1.00 5.28 O +ATOM 138 CB GLU A 18 29.213 19.697 5.506 1.00 10.28 C +ATOM 139 CG GLU A 18 29.728 19.755 4.060 1.00 12.65 C +ATOM 140 CD GLU A 18 28.754 20.061 2.978 1.00 14.15 C +ATOM 141 OE1 GLU A 18 27.546 19.992 2.985 1.00 14.33 O +ATOM 142 OE2 GLU A 18 29.336 20.423 1.904 1.00 18.17 O +ATOM 143 N PRO A 19 26.559 20.220 7.288 1.00 7.24 N +ATOM 144 CA PRO A 19 25.829 19.825 8.494 1.00 7.07 C +ATOM 145 C PRO A 19 26.541 18.732 9.251 1.00 6.65 C +ATOM 146 O PRO A 19 26.333 18.536 10.457 1.00 6.37 O +ATOM 147 CB PRO A 19 24.469 19.332 7.952 1.00 7.61 C +ATOM 148 CG PRO A 19 24.299 20.134 6.704 1.00 8.16 C +ATOM 149 CD PRO A 19 25.714 20.108 6.073 1.00 7.49 C +ATOM 150 N SER A 20 27.361 17.959 8.559 1.00 6.80 N +ATOM 151 CA SER A 20 28.054 16.835 9.210 1.00 6.28 C +ATOM 152 C SER A 20 29.258 17.318 9.984 1.00 8.45 C +ATOM 153 O SER A 20 29.930 16.477 10.606 1.00 7.26 O +ATOM 154 CB SER A 20 28.523 15.820 8.182 1.00 8.57 C +ATOM 155 OG SER A 20 28.946 16.445 6.967 1.00 11.13 O +ATOM 156 N ASP A 21 29.599 18.599 9.828 1.00 7.50 N +ATOM 157 CA ASP A 21 30.796 19.083 10.566 1.00 7.70 C +ATOM 158 C ASP A 21 30.491 19.162 12.040 1.00 7.08 C +ATOM 159 O ASP A 21 29.367 19.523 12.441 1.00 8.11 O +ATOM 160 CB ASP A 21 31.155 20.515 10.048 1.00 11.00 C +ATOM 161 CG ASP A 21 31.923 20.436 8.755 1.00 15.32 C +ATOM 162 OD1 ASP A 21 32.493 19.374 8.456 1.00 18.03 O +ATOM 163 OD2 ASP A 21 31.838 21.402 7.968 1.00 14.36 O +ATOM 164 N THR A 22 31.510 18.936 12.852 1.00 5.37 N +ATOM 165 CA THR A 22 31.398 19.064 14.286 1.00 6.01 C +ATOM 166 C THR A 22 31.593 20.553 14.655 1.00 8.01 C +ATOM 167 O THR A 22 32.159 21.311 13.861 1.00 8.11 O +ATOM 168 CB THR A 22 32.492 18.193 14.995 1.00 8.92 C +ATOM 169 OG1 THR A 22 33.778 18.739 14.516 1.00 10.22 O +ATOM 170 CG2 THR A 22 32.352 16.700 14.630 1.00 9.65 C +ATOM 171 N ILE A 23 31.113 20.863 15.860 1.00 8.32 N +ATOM 172 CA ILE A 23 31.288 22.201 16.417 1.00 9.92 C +ATOM 173 C ILE A 23 32.776 22.519 16.577 1.00 10.01 C +ATOM 174 O ILE A 23 33.233 23.659 16.384 1.00 8.71 O +ATOM 175 CB ILE A 23 30.520 22.300 17.764 1.00 10.78 C +ATOM 176 CG1 ILE A 23 29.006 22.043 17.442 1.00 11.38 C +ATOM 177 CG2 ILE A 23 30.832 23.699 18.358 1.00 10.90 C +ATOM 178 CD1 ILE A 23 28.407 22.948 16.366 1.00 12.30 C +ATOM 179 N GLU A 24 33.548 21.526 16.950 1.00 9.54 N +ATOM 180 CA GLU A 24 35.031 21.722 17.069 1.00 11.81 C +ATOM 181 C GLU A 24 35.615 22.190 15.759 1.00 11.14 C +ATOM 182 O GLU A 24 36.532 23.046 15.724 1.00 10.62 O +ATOM 183 CB GLU A 24 35.667 20.383 17.447 1.00 19.24 C +ATOM 184 CG GLU A 24 37.128 20.293 17.872 1.00 27.76 C +ATOM 185 CD GLU A 24 37.561 18.851 18.082 1.00 32.92 C +ATOM 186 OE1 GLU A 24 37.758 18.024 17.195 1.00 34.80 O +ATOM 187 OE2 GLU A 24 37.628 18.599 19.313 1.00 36.51 O +ATOM 188 N ASN A 25 35.139 21.624 14.662 1.00 9.43 N +ATOM 189 CA ASN A 25 35.590 21.945 13.302 1.00 10.96 C +ATOM 190 C ASN A 25 35.238 23.382 12.920 1.00 9.68 C +ATOM 191 O ASN A 25 36.066 24.109 12.333 1.00 9.33 O +ATOM 192 CB ASN A 25 35.064 20.957 12.255 1.00 16.78 C +ATOM 193 CG ASN A 25 35.541 21.418 10.871 1.00 22.31 C +ATOM 194 OD1 ASN A 25 36.772 21.623 10.676 1.00 25.66 O +ATOM 195 ND2 ASN A 25 34.628 21.595 9.920 1.00 24.70 N +ATOM 196 N VAL A 26 34.007 23.745 13.250 1.00 6.52 N +ATOM 197 CA VAL A 26 33.533 25.097 12.978 1.00 5.53 C +ATOM 198 C VAL A 26 34.441 26.099 13.684 1.00 4.42 C +ATOM 199 O VAL A 26 34.883 27.090 13.093 1.00 3.40 O +ATOM 200 CB VAL A 26 32.060 25.257 13.364 1.00 3.86 C +ATOM 201 CG1 VAL A 26 31.684 26.749 13.342 1.00 7.25 C +ATOM 202 CG2 VAL A 26 31.152 24.421 12.477 1.00 8.12 C +ATOM 203 N LYS A 27 34.734 25.822 14.949 1.00 2.64 N +ATOM 204 CA LYS A 27 35.596 26.715 15.736 1.00 4.14 C +ATOM 205 C LYS A 27 36.975 26.826 15.107 1.00 5.58 C +ATOM 206 O LYS A 27 37.579 27.926 15.159 1.00 4.11 O +ATOM 207 CB LYS A 27 35.715 26.203 17.172 1.00 3.97 C +ATOM 208 CG LYS A 27 34.343 26.445 17.898 1.00 7.45 C +ATOM 209 CD LYS A 27 34.509 26.077 19.360 1.00 9.02 C +ATOM 210 CE LYS A 27 33.206 26.311 20.122 1.00 12.90 C +ATOM 211 NZ LYS A 27 33.455 25.910 21.546 1.00 15.47 N +ATOM 212 N ALA A 28 37.499 25.743 14.571 1.00 6.61 N +ATOM 213 CA ALA A 28 38.794 25.761 13.880 1.00 7.74 C +ATOM 214 C ALA A 28 38.728 26.591 12.611 1.00 9.17 C +ATOM 215 O ALA A 28 39.704 27.346 12.277 1.00 11.45 O +ATOM 216 CB ALA A 28 39.285 24.336 13.566 1.00 7.68 C +ATOM 217 N LYS A 29 37.633 26.543 11.867 1.00 8.96 N +ATOM 218 CA LYS A 29 37.471 27.391 10.668 1.00 7.90 C +ATOM 219 C LYS A 29 37.441 28.882 11.052 1.00 6.92 C +ATOM 220 O LYS A 29 38.020 29.772 10.382 1.00 6.87 O +ATOM 221 CB LYS A 29 36.193 27.058 9.911 1.00 10.28 C +ATOM 222 CG LYS A 29 36.153 25.620 9.409 1.00 14.94 C +ATOM 223 CD LYS A 29 34.758 25.280 8.900 1.00 19.69 C +ATOM 224 CE LYS A 29 34.793 24.264 7.767 1.00 22.63 C +ATOM 225 NZ LYS A 29 34.914 24.944 6.441 1.00 24.98 N +ATOM 226 N ILE A 30 36.811 29.170 12.192 1.00 4.57 N +ATOM 227 CA ILE A 30 36.731 30.570 12.645 1.00 5.58 C +ATOM 228 C ILE A 30 38.148 30.981 13.069 1.00 7.26 C +ATOM 229 O ILE A 30 38.544 32.150 12.856 1.00 9.46 O +ATOM 230 CB ILE A 30 35.708 30.776 13.806 1.00 5.36 C +ATOM 231 CG1 ILE A 30 34.228 30.630 13.319 1.00 2.94 C +ATOM 232 CG2 ILE A 30 35.874 32.138 14.512 1.00 2.78 C +ATOM 233 CD1 ILE A 30 33.284 30.504 14.552 1.00 2.00 C +ATOM 234 N GLN A 31 38.883 30.110 13.713 1.00 7.06 N +ATOM 235 CA GLN A 31 40.269 30.508 14.115 1.00 8.67 C +ATOM 236 C GLN A 31 41.092 30.808 12.851 1.00 10.90 C +ATOM 237 O GLN A 31 41.828 31.808 12.681 1.00 9.63 O +ATOM 238 CB GLN A 31 40.996 29.399 14.865 1.00 9.12 C +ATOM 239 CG GLN A 31 42.445 29.848 15.182 1.00 10.76 C +ATOM 240 CD GLN A 31 43.090 28.828 16.095 1.00 13.78 C +ATOM 241 OE1 GLN A 31 42.770 27.655 15.906 1.00 14.48 O +ATOM 242 NE2 GLN A 31 43.898 29.252 17.050 1.00 14.76 N +ATOM 243 N ASP A 32 41.001 29.878 11.931 1.00 10.93 N +ATOM 244 CA ASP A 32 41.718 30.022 10.643 1.00 14.01 C +ATOM 245 C ASP A 32 41.399 31.338 9.967 1.00 14.04 C +ATOM 246 O ASP A 32 42.260 32.036 9.381 1.00 13.39 O +ATOM 247 CB ASP A 32 41.398 28.780 9.810 1.00 18.01 C +ATOM 248 CG ASP A 32 42.626 28.557 8.928 1.00 24.33 C +ATOM 249 OD1 ASP A 32 43.666 28.262 9.539 1.00 26.29 O +ATOM 250 OD2 ASP A 32 42.430 28.812 7.728 1.00 25.17 O +ATOM 251 N LYS A 33 40.117 31.750 9.988 1.00 14.22 N +ATOM 252 CA LYS A 33 39.808 32.994 9.233 1.00 14.00 C +ATOM 253 C LYS A 33 39.837 34.271 9.995 1.00 12.37 C +ATOM 254 O LYS A 33 40.164 35.323 9.345 1.00 12.17 O +ATOM 255 CB LYS A 33 38.615 32.801 8.320 1.00 18.62 C +ATOM 256 CG LYS A 33 37.220 32.822 8.827 1.00 24.00 C +ATOM 257 CD LYS A 33 36.351 33.613 7.838 1.00 27.61 C +ATOM 258 CE LYS A 33 36.322 32.944 6.477 1.00 27.64 C +ATOM 259 NZ LYS A 33 35.768 33.945 5.489 1.00 30.06 N +ATOM 260 N GLU A 34 39.655 34.335 11.285 1.00 10.11 N +ATOM 261 CA GLU A 34 39.676 35.547 12.072 1.00 10.07 C +ATOM 262 C GLU A 34 40.675 35.527 13.200 1.00 9.32 C +ATOM 263 O GLU A 34 40.814 36.528 13.911 1.00 11.61 O +ATOM 264 CB GLU A 34 38.290 35.814 12.698 1.00 14.77 C +ATOM 265 CG GLU A 34 37.156 35.985 11.688 1.00 18.75 C +ATOM 266 CD GLU A 34 37.192 37.361 11.033 1.00 22.28 C +ATOM 267 OE1 GLU A 34 37.519 38.360 11.645 1.00 21.95 O +ATOM 268 OE2 GLU A 34 36.861 37.320 9.822 1.00 25.19 O +ATOM 269 N GLY A 35 41.317 34.393 13.432 1.00 7.22 N +ATOM 270 CA GLY A 35 42.345 34.269 14.431 1.00 6.29 C +ATOM 271 C GLY A 35 41.949 34.076 15.842 1.00 6.93 C +ATOM 272 O GLY A 35 42.829 34.000 16.739 1.00 7.41 O +ATOM 273 N ILE A 36 40.642 33.916 16.112 1.00 5.86 N +ATOM 274 CA ILE A 36 40.226 33.716 17.509 1.00 6.07 C +ATOM 275 C ILE A 36 40.449 32.278 17.945 1.00 6.36 C +ATOM 276 O ILE A 36 39.936 31.336 17.315 1.00 6.18 O +ATOM 277 CB ILE A 36 38.693 34.106 17.595 1.00 7.47 C +ATOM 278 CG1 ILE A 36 38.471 35.546 17.045 1.00 8.52 C +ATOM 279 CG2 ILE A 36 38.146 33.932 19.027 1.00 7.36 C +ATOM 280 CD1 ILE A 36 36.958 35.746 16.680 1.00 9.49 C +ATOM 281 N PRO A 37 41.189 32.085 19.031 1.00 8.65 N +ATOM 282 CA PRO A 37 41.461 30.751 19.594 1.00 9.18 C +ATOM 283 C PRO A 37 40.168 30.026 19.918 1.00 9.85 C +ATOM 284 O PRO A 37 39.264 30.662 20.521 1.00 8.51 O +ATOM 285 CB PRO A 37 42.195 31.142 20.913 1.00 11.42 C +ATOM 286 CG PRO A 37 42.904 32.414 20.553 1.00 9.27 C +ATOM 287 CD PRO A 37 41.822 33.188 19.813 1.00 8.33 C +ATOM 288 N PRO A 38 40.059 28.758 19.607 1.00 8.71 N +ATOM 289 CA PRO A 38 38.817 28.020 19.889 1.00 9.08 C +ATOM 290 C PRO A 38 38.421 28.048 21.341 1.00 9.28 C +ATOM 291 O PRO A 38 37.213 28.036 21.704 1.00 6.50 O +ATOM 292 CB PRO A 38 39.090 26.629 19.325 1.00 10.31 C +ATOM 293 CG PRO A 38 40.082 26.904 18.198 1.00 10.81 C +ATOM 294 CD PRO A 38 41.035 27.909 18.879 1.00 12.00 C +ATOM 295 N ASP A 39 39.374 28.090 22.240 1.00 11.20 N +ATOM 296 CA ASP A 39 39.063 28.063 23.695 1.00 14.96 C +ATOM 297 C ASP A 39 38.365 29.335 24.159 1.00 13.99 C +ATOM 298 O ASP A 39 37.684 29.390 25.221 1.00 13.75 O +ATOM 299 CB ASP A 39 40.340 27.692 24.468 1.00 24.16 C +ATOM 300 CG ASP A 39 40.559 28.585 25.675 1.00 31.06 C +ATOM 301 OD1 ASP A 39 40.716 29.809 25.456 1.00 35.55 O +ATOM 302 OD2 ASP A 39 40.549 28.090 26.840 1.00 34.22 O +ATOM 303 N GLN A 40 38.419 30.373 23.341 1.00 11.60 N +ATOM 304 CA GLN A 40 37.738 31.637 23.712 1.00 10.76 C +ATOM 305 C GLN A 40 36.334 31.742 23.087 1.00 8.01 C +ATOM 306 O GLN A 40 35.574 32.618 23.483 1.00 8.96 O +ATOM 307 CB GLN A 40 38.528 32.854 23.182 1.00 11.14 C +ATOM 308 CG GLN A 40 39.919 32.854 23.840 1.00 14.85 C +ATOM 309 CD GLN A 40 40.760 34.036 23.394 1.00 16.11 C +ATOM 310 OE1 GLN A 40 41.975 34.008 23.624 1.00 20.52 O +ATOM 311 NE2 GLN A 40 40.140 35.007 22.775 1.00 18.16 N +ATOM 312 N GLN A 41 36.000 30.860 22.172 1.00 6.52 N +ATOM 313 CA GLN A 41 34.738 30.875 21.473 1.00 3.87 C +ATOM 314 C GLN A 41 33.589 30.189 22.181 1.00 4.79 C +ATOM 315 O GLN A 41 33.580 29.009 22.499 1.00 6.34 O +ATOM 316 CB GLN A 41 34.876 30.237 20.066 1.00 4.20 C +ATOM 317 CG GLN A 41 36.012 30.860 19.221 1.00 3.20 C +ATOM 318 CD GLN A 41 36.083 30.194 17.875 1.00 4.89 C +ATOM 319 OE1 GLN A 41 35.048 29.702 17.393 1.00 5.21 O +ATOM 320 NE2 GLN A 41 37.228 30.126 17.233 1.00 7.13 N +ATOM 321 N ARG A 42 32.478 30.917 22.269 1.00 5.73 N +ATOM 322 CA ARG A 42 31.200 30.329 22.780 1.00 6.97 C +ATOM 323 C ARG A 42 30.210 30.509 21.650 1.00 7.15 C +ATOM 324 O ARG A 42 29.978 31.726 21.269 1.00 7.33 O +ATOM 325 CB ARG A 42 30.847 30.931 24.118 1.00 13.23 C +ATOM 326 CG ARG A 42 29.412 30.796 24.598 1.00 21.27 C +ATOM 327 CD ARG A 42 29.271 31.314 26.016 1.00 26.14 C +ATOM 328 NE ARG A 42 27.875 31.317 26.443 1.00 32.26 N +ATOM 329 CZ ARG A 42 27.132 32.423 26.574 1.00 34.32 C +ATOM 330 NH1 ARG A 42 27.630 33.656 26.461 1.00 35.30 N +ATOM 331 NH2 ARG A 42 25.810 32.299 26.732 1.00 36.39 N +ATOM 332 N LEU A 43 29.694 29.436 21.054 1.00 4.65 N +ATOM 333 CA LEU A 43 28.762 29.573 19.906 1.00 3.51 C +ATOM 334 C LEU A 43 27.331 29.317 20.364 1.00 5.56 C +ATOM 335 O LEU A 43 27.101 28.346 21.097 1.00 4.19 O +ATOM 336 CB LEU A 43 29.151 28.655 18.755 1.00 3.74 C +ATOM 337 CG LEU A 43 30.416 28.912 17.980 1.00 6.32 C +ATOM 338 CD1 LEU A 43 30.738 27.693 17.122 1.00 9.55 C +ATOM 339 CD2 LEU A 43 30.205 30.168 17.129 1.00 6.41 C +ATOM 340 N ILE A 44 26.436 30.232 20.004 1.00 4.58 N +ATOM 341 CA ILE A 44 25.034 30.170 20.401 1.00 5.55 C +ATOM 342 C ILE A 44 24.101 30.149 19.196 1.00 5.46 C +ATOM 343 O ILE A 44 24.196 30.948 18.287 1.00 6.04 O +ATOM 344 CB ILE A 44 24.639 31.426 21.286 1.00 6.80 C +ATOM 345 CG1 ILE A 44 25.646 31.670 22.421 1.00 10.31 C +ATOM 346 CG2 ILE A 44 23.181 31.309 21.824 1.00 7.39 C +ATOM 347 CD1 ILE A 44 25.778 30.436 23.356 1.00 13.90 C +ATOM 348 N PHE A 45 23.141 29.187 19.241 1.00 6.75 N +ATOM 349 CA PHE A 45 22.126 29.062 18.183 1.00 4.70 C +ATOM 350 C PHE A 45 20.835 28.629 18.904 1.00 6.34 C +ATOM 351 O PHE A 45 20.821 27.734 19.749 1.00 5.45 O +ATOM 352 CB PHE A 45 22.494 28.057 17.109 1.00 5.51 C +ATOM 353 CG PHE A 45 21.447 27.869 16.026 1.00 5.98 C +ATOM 354 CD1 PHE A 45 21.325 28.813 15.005 1.00 6.86 C +ATOM 355 CD2 PHE A 45 20.638 26.735 16.053 1.00 5.87 C +ATOM 356 CE1 PHE A 45 20.369 28.648 14.001 1.00 6.68 C +ATOM 357 CE2 PHE A 45 19.677 26.539 15.051 1.00 6.64 C +ATOM 358 CZ PHE A 45 19.593 27.465 14.021 1.00 6.84 C +ATOM 359 N ALA A 46 19.810 29.378 18.578 1.00 6.53 N +ATOM 360 CA ALA A 46 18.443 29.143 19.083 1.00 7.15 C +ATOM 361 C ALA A 46 18.453 28.941 20.591 1.00 9.00 C +ATOM 362 O ALA A 46 17.860 27.994 21.128 1.00 11.15 O +ATOM 363 CB ALA A 46 17.864 27.977 18.346 1.00 8.99 C +ATOM 364 N GLY A 47 19.172 29.808 21.243 1.00 9.35 N +ATOM 365 CA GLY A 47 19.399 29.894 22.655 1.00 11.68 C +ATOM 366 C GLY A 47 20.083 28.729 23.321 1.00 11.14 C +ATOM 367 O GLY A 47 19.991 28.584 24.561 1.00 13.93 O +ATOM 368 N LYS A 48 20.801 27.931 22.578 1.00 10.47 N +ATOM 369 CA LYS A 48 21.550 26.796 23.133 1.00 8.82 C +ATOM 370 C LYS A 48 23.046 27.087 22.913 1.00 7.68 C +ATOM 371 O LYS A 48 23.383 27.627 21.870 1.00 6.47 O +ATOM 372 CB LYS A 48 21.242 25.519 22.391 1.00 9.74 C +ATOM 373 CG LYS A 48 19.762 25.077 22.455 1.00 14.14 C +ATOM 374 CD LYS A 48 19.634 23.885 21.531 1.00 16.32 C +ATOM 375 CE LYS A 48 18.791 24.221 20.313 1.00 20.04 C +ATOM 376 NZ LYS A 48 17.440 24.655 20.827 1.00 23.92 N +ATOM 377 N GLN A 49 23.880 26.727 23.851 1.00 8.89 N +ATOM 378 CA GLN A 49 25.349 26.872 23.643 1.00 7.18 C +ATOM 379 C GLN A 49 25.743 25.586 22.922 1.00 8.23 C +ATOM 380 O GLN A 49 25.325 24.489 23.378 1.00 9.70 O +ATOM 381 CB GLN A 49 26.070 27.025 24.960 1.00 11.67 C +ATOM 382 CG GLN A 49 27.553 27.356 24.695 1.00 15.82 C +ATOM 383 CD GLN A 49 28.262 27.576 26.020 1.00 20.21 C +ATOM 384 OE1 GLN A 49 29.189 26.840 26.335 1.00 23.23 O +ATOM 385 NE2 GLN A 49 27.777 28.585 26.739 1.00 20.67 N +ATOM 386 N LEU A 50 26.465 25.689 21.833 1.00 6.51 N +ATOM 387 CA LEU A 50 26.826 24.521 21.012 1.00 7.41 C +ATOM 388 C LEU A 50 27.994 23.781 21.643 1.00 8.27 C +ATOM 389 O LEU A 50 28.904 24.444 22.098 1.00 8.34 O +ATOM 390 CB LEU A 50 27.043 24.992 19.571 1.00 7.13 C +ATOM 391 CG LEU A 50 25.931 25.844 18.959 1.00 7.53 C +ATOM 392 CD1 LEU A 50 26.203 26.083 17.471 1.00 8.14 C +ATOM 393 CD2 LEU A 50 24.577 25.190 19.079 1.00 9.11 C +ATOM 394 N GLU A 51 27.942 22.448 21.648 1.00 9.43 N +ATOM 395 CA GLU A 51 29.015 21.657 22.288 1.00 11.90 C +ATOM 396 C GLU A 51 29.942 21.106 21.240 1.00 11.49 C +ATOM 397 O GLU A 51 29.470 20.677 20.190 1.00 9.88 O +ATOM 398 CB GLU A 51 28.348 20.540 23.066 1.00 16.56 C +ATOM 399 CG GLU A 51 29.247 19.456 23.705 1.00 26.06 C +ATOM 400 CD GLU A 51 28.722 19.047 25.066 1.00 29.86 C +ATOM 401 OE1 GLU A 51 29.139 18.132 25.746 1.00 32.13 O +ATOM 402 OE2 GLU A 51 27.777 19.842 25.367 1.00 33.44 O +ATOM 403 N ASP A 52 31.233 21.090 21.459 1.00 12.71 N +ATOM 404 CA ASP A 52 32.262 20.670 20.514 1.00 16.56 C +ATOM 405 C ASP A 52 32.128 19.364 19.750 1.00 15.83 C +ATOM 406 O ASP A 52 32.546 19.317 18.558 1.00 17.21 O +ATOM 407 CB ASP A 52 33.638 20.716 21.242 1.00 21.05 C +ATOM 408 CG ASP A 52 34.174 22.129 21.354 1.00 25.12 C +ATOM 409 OD1 ASP A 52 35.252 22.322 21.958 1.00 28.37 O +ATOM 410 OD2 ASP A 52 33.544 23.086 20.883 1.00 25.82 O +ATOM 411 N GLY A 53 31.697 18.311 20.406 1.00 15.00 N +ATOM 412 CA GLY A 53 31.568 16.962 19.825 1.00 11.77 C +ATOM 413 C GLY A 53 30.320 16.698 19.051 1.00 11.10 C +ATOM 414 O GLY A 53 30.198 15.657 18.366 1.00 11.25 O +ATOM 415 N ARG A 54 29.340 17.594 19.076 1.00 8.53 N +ATOM 416 CA ARG A 54 28.108 17.439 18.276 1.00 9.05 C +ATOM 417 C ARG A 54 28.375 17.999 16.887 1.00 8.96 C +ATOM 418 O ARG A 54 29.326 18.786 16.690 1.00 11.60 O +ATOM 419 CB ARG A 54 26.926 18.191 18.892 1.00 7.97 C +ATOM 420 CG ARG A 54 26.621 17.799 20.352 1.00 9.62 C +ATOM 421 CD ARG A 54 26.010 16.370 20.280 1.00 12.20 C +ATOM 422 NE ARG A 54 26.975 15.521 20.942 1.00 18.23 N +ATOM 423 CZ ARG A 54 27.603 14.423 20.655 1.00 22.08 C +ATOM 424 NH1 ARG A 54 27.479 13.733 19.537 1.00 23.38 N +ATOM 425 NH2 ARG A 54 28.519 13.967 21.550 1.00 25.50 N +ATOM 426 N THR A 55 27.510 17.689 15.954 1.00 9.05 N +ATOM 427 CA THR A 55 27.574 18.192 14.563 1.00 9.03 C +ATOM 428 C THR A 55 26.482 19.280 14.432 1.00 8.15 C +ATOM 429 O THR A 55 25.609 19.388 15.287 1.00 5.91 O +ATOM 430 CB THR A 55 27.299 17.055 13.533 1.00 11.15 C +ATOM 431 OG1 THR A 55 25.925 16.611 13.913 1.00 11.95 O +ATOM 432 CG2 THR A 55 28.236 15.864 13.558 1.00 11.71 C +ATOM 433 N LEU A 56 26.585 20.063 13.378 1.00 6.91 N +ATOM 434 CA LEU A 56 25.594 21.109 13.072 1.00 8.29 C +ATOM 435 C LEU A 56 24.241 20.436 12.857 1.00 8.05 C +ATOM 436 O LEU A 56 23.264 20.951 13.329 1.00 10.17 O +ATOM 437 CB LEU A 56 26.084 21.888 11.833 1.00 6.60 C +ATOM 438 CG LEU A 56 27.426 22.616 11.902 1.00 7.73 C +ATOM 439 CD1 LEU A 56 27.718 23.341 10.578 1.00 9.85 C +ATOM 440 CD2 LEU A 56 27.380 23.721 12.955 1.00 8.64 C +ATOM 441 N SER A 57 24.240 19.233 12.246 1.00 8.92 N +ATOM 442 CA SER A 57 22.924 18.583 12.025 1.00 9.00 C +ATOM 443 C SER A 57 22.229 18.244 13.325 1.00 9.44 C +ATOM 444 O SER A 57 20.963 18.253 13.395 1.00 10.91 O +ATOM 445 CB SER A 57 23.059 17.326 11.154 1.00 10.32 C +ATOM 446 OG SER A 57 23.914 16.395 11.755 1.00 13.59 O +ATOM 447 N ASP A 58 22.997 17.978 14.366 1.00 9.11 N +ATOM 448 CA ASP A 58 22.418 17.638 15.693 1.00 7.91 C +ATOM 449 C ASP A 58 21.460 18.737 16.163 1.00 9.12 C +ATOM 450 O ASP A 58 20.497 18.506 16.900 1.00 8.61 O +ATOM 451 CB ASP A 58 23.461 17.331 16.741 1.00 8.41 C +ATOM 452 CG ASP A 58 24.184 16.016 16.619 1.00 11.50 C +ATOM 453 OD1 ASP A 58 25.303 15.894 17.152 1.00 10.05 O +ATOM 454 OD2 ASP A 58 23.572 15.107 15.975 1.00 11.70 O +ATOM 455 N TYR A 59 21.846 19.954 15.905 1.00 7.97 N +ATOM 456 CA TYR A 59 21.079 21.149 16.251 1.00 8.45 C +ATOM 457 C TYR A 59 20.142 21.590 15.149 1.00 10.98 C +ATOM 458 O TYR A 59 19.499 22.645 15.321 1.00 12.95 O +ATOM 459 CB TYR A 59 22.085 22.254 16.581 1.00 7.94 C +ATOM 460 CG TYR A 59 22.945 21.951 17.785 1.00 6.91 C +ATOM 461 CD1 TYR A 59 24.272 21.544 17.644 1.00 4.59 C +ATOM 462 CD2 TYR A 59 22.437 22.157 19.065 1.00 6.98 C +ATOM 463 CE1 TYR A 59 25.052 21.285 18.776 1.00 5.39 C +ATOM 464 CE2 TYR A 59 23.204 21.907 20.192 1.00 6.52 C +ATOM 465 CZ TYR A 59 24.517 21.470 20.030 1.00 6.76 C +ATOM 466 OH TYR A 59 25.248 21.302 21.191 1.00 7.63 O +ATOM 467 N ASN A 60 19.993 20.884 14.049 1.00 12.38 N +ATOM 468 CA ASN A 60 19.065 21.352 12.999 1.00 13.94 C +ATOM 469 C ASN A 60 19.442 22.745 12.510 1.00 14.16 C +ATOM 470 O ASN A 60 18.571 23.610 12.289 1.00 14.26 O +ATOM 471 CB ASN A 60 17.586 21.282 13.461 1.00 19.23 C +ATOM 472 CG ASN A 60 16.576 21.258 12.315 1.00 22.65 C +ATOM 473 OD1 ASN A 60 15.440 21.819 12.378 1.00 25.45 O +ATOM 474 ND2 ASN A 60 16.924 20.586 11.216 1.00 24.09 N +ATOM 475 N ILE A 61 20.717 22.964 12.260 1.00 11.08 N +ATOM 476 CA ILE A 61 21.184 24.263 11.690 1.00 11.78 C +ATOM 477 C ILE A 61 21.110 24.111 10.173 1.00 13.74 C +ATOM 478 O ILE A 61 21.841 23.198 9.686 1.00 14.60 O +ATOM 479 CB ILE A 61 22.650 24.516 12.172 1.00 11.80 C +ATOM 480 CG1 ILE A 61 22.662 24.819 13.699 1.00 11.56 C +ATOM 481 CG2 ILE A 61 23.376 25.645 11.409 1.00 13.29 C +ATOM 482 CD1 ILE A 61 24.123 24.981 14.195 1.00 11.42 C +ATOM 483 N GLN A 62 20.291 24.875 9.507 1.00 13.97 N +ATOM 484 CA GLN A 62 20.081 24.773 8.033 1.00 15.52 C +ATOM 485 C GLN A 62 20.822 25.914 7.332 1.00 13.94 C +ATOM 486 O GLN A 62 21.323 26.830 8.008 1.00 12.15 O +ATOM 487 CB GLN A 62 18.599 24.736 7.727 1.00 19.53 C +ATOM 488 CG GLN A 62 17.819 23.434 7.900 1.00 26.38 C +ATOM 489 CD GLN A 62 16.509 23.529 7.116 1.00 30.61 C +ATOM 490 OE1 GLN A 62 15.446 22.980 7.433 1.00 33.23 O +ATOM 491 NE2 GLN A 62 16.539 24.293 6.009 1.00 32.71 N +ATOM 492 N LYS A 63 20.924 25.862 6.006 1.00 11.73 N +ATOM 493 CA LYS A 63 21.656 26.847 5.240 1.00 11.97 C +ATOM 494 C LYS A 63 21.127 28.240 5.574 1.00 10.41 C +ATOM 495 O LYS A 63 19.958 28.465 5.842 1.00 9.59 O +ATOM 496 CB LYS A 63 21.631 26.642 3.731 1.00 13.73 C +ATOM 497 CG LYS A 63 20.210 26.423 3.175 1.00 16.98 C +ATOM 498 CD LYS A 63 20.268 26.589 1.656 1.00 20.19 C +ATOM 499 CE LYS A 63 19.202 25.857 0.891 1.00 23.42 C +ATOM 500 NZ LYS A 63 17.884 26.544 1.075 1.00 25.97 N +ATOM 501 N GLU A 64 22.099 29.163 5.605 1.00 10.04 N +ATOM 502 CA GLU A 64 21.907 30.563 5.881 1.00 10.94 C +ATOM 503 C GLU A 64 21.466 30.953 7.261 1.00 9.74 C +ATOM 504 O GLU A 64 21.066 32.112 7.533 1.00 9.42 O +ATOM 505 CB GLU A 64 21.023 31.223 4.784 1.00 18.31 C +ATOM 506 CG GLU A 64 21.861 31.342 3.474 1.00 24.16 C +ATOM 507 CD GLU A 64 21.156 30.726 2.311 1.00 29.00 C +ATOM 508 OE1 GLU A 64 19.942 30.793 2.170 1.00 31.72 O +ATOM 509 OE2 GLU A 64 21.954 30.152 1.535 1.00 32.61 O +ATOM 510 N SER A 65 21.674 30.034 8.191 1.00 6.85 N +ATOM 511 CA SER A 65 21.419 30.253 9.620 1.00 6.90 C +ATOM 512 C SER A 65 22.504 31.228 10.136 1.00 4.72 C +ATOM 513 O SER A 65 23.579 31.321 9.554 1.00 3.91 O +ATOM 514 CB SER A 65 21.637 28.923 10.353 1.00 7.28 C +ATOM 515 OG SER A 65 20.544 28.047 10.059 1.00 10.56 O +ATOM 516 N THR A 66 22.241 31.873 11.241 1.00 4.48 N +ATOM 517 CA THR A 66 23.212 32.762 11.891 1.00 3.80 C +ATOM 518 C THR A 66 23.509 32.224 13.290 1.00 4.60 C +ATOM 519 O THR A 66 22.544 31.942 14.034 1.00 5.33 O +ATOM 520 CB THR A 66 22.699 34.267 11.985 1.00 2.85 C +ATOM 521 OG1 THR A 66 22.495 34.690 10.589 1.00 2.15 O +ATOM 522 CG2 THR A 66 23.727 35.131 12.722 1.00 3.40 C +ATOM 523 N LEU A 67 24.790 32.021 13.618 1.00 4.17 N +ATOM 524 CA LEU A 67 25.149 31.609 14.980 1.00 3.85 C +ATOM 525 C LEU A 67 25.698 32.876 15.669 1.00 3.80 C +ATOM 526 O LEU A 67 26.158 33.730 14.894 1.00 5.54 O +ATOM 527 CB LEU A 67 26.310 30.594 14.967 1.00 7.18 C +ATOM 528 CG LEU A 67 26.290 29.480 13.960 1.00 9.67 C +ATOM 529 CD1 LEU A 67 27.393 28.442 14.229 1.00 8.12 C +ATOM 530 CD2 LEU A 67 24.942 28.807 13.952 1.00 11.66 C +ATOM 531 N HIS A 68 25.621 32.945 16.950 1.00 2.94 N +ATOM 532 CA HIS A 68 26.179 34.127 17.650 1.00 4.17 C +ATOM 533 C HIS A 68 27.475 33.651 18.304 1.00 5.32 C +ATOM 534 O HIS A 68 27.507 32.587 18.958 1.00 7.70 O +ATOM 535 CB HIS A 68 25.214 34.565 18.780 1.00 5.57 C +ATOM 536 CG HIS A 68 23.978 35.121 18.126 1.00 9.95 C +ATOM 537 ND1 HIS A 68 23.853 36.432 17.781 1.00 13.74 N +ATOM 538 CD2 HIS A 68 22.824 34.514 17.782 1.00 12.79 C +ATOM 539 CE1 HIS A 68 22.674 36.627 17.200 1.00 14.75 C +ATOM 540 NE2 HIS A 68 22.045 35.455 17.173 1.00 16.30 N +ATOM 541 N LEU A 69 28.525 34.447 18.189 1.00 5.29 N +ATOM 542 CA LEU A 69 29.801 34.145 18.829 1.00 3.97 C +ATOM 543 C LEU A 69 30.052 35.042 20.004 1.00 5.07 C +ATOM 544 O LEU A 69 30.105 36.305 19.788 1.00 4.34 O +ATOM 545 CB LEU A 69 30.925 34.304 17.753 1.00 6.08 C +ATOM 546 CG LEU A 69 32.345 34.183 18.358 1.00 7.37 C +ATOM 547 CD1 LEU A 69 32.555 32.783 18.870 1.00 6.87 C +ATOM 548 CD2 LEU A 69 33.361 34.491 17.245 1.00 9.96 C +ATOM 549 N VAL A 70 30.124 34.533 21.191 1.00 4.29 N +ATOM 550 CA VAL A 70 30.479 35.369 22.374 1.00 6.26 C +ATOM 551 C VAL A 70 31.901 34.910 22.728 1.00 9.22 C +ATOM 552 O VAL A 70 32.190 33.696 22.635 1.00 9.36 O +ATOM 553 CB VAL A 70 29.472 35.181 23.498 1.00 8.69 C +ATOM 554 CG1 VAL A 70 29.821 35.957 24.765 1.00 9.76 C +ATOM 555 CG2 VAL A 70 28.049 35.454 23.071 1.00 8.54 C +ATOM 556 N LEU A 71 32.763 35.831 23.090 1.00 12.71 N +ATOM 557 CA LEU A 71 34.145 35.472 23.481 1.00 16.06 C +ATOM 558 C LEU A 71 34.239 35.353 24.979 1.00 18.09 C +ATOM 559 O LEU A 71 33.707 36.197 25.728 1.00 19.26 O +ATOM 560 CB LEU A 71 35.114 36.564 22.907 1.00 17.10 C +ATOM 561 CG LEU A 71 35.926 35.979 21.737 1.00 19.37 C +ATOM 562 CD1 LEU A 71 35.003 35.084 20.920 1.00 17.51 C +ATOM 563 CD2 LEU A 71 36.533 37.087 20.917 1.00 19.57 C +ATOM 564 N ARG A 72 34.930 34.384 25.451 1.00 21.47 N +ATOM 565 CA ARG A 72 35.161 34.174 26.896 1.00 25.83 C +ATOM 566 C ARG A 72 36.671 34.296 27.089 1.00 27.74 C +ATOM 567 O ARG A 72 37.305 33.233 26.795 1.00 30.65 O +ATOM 568 CB ARG A 72 34.717 32.760 27.286 1.00 28.49 C +ATOM 569 CG ARG A 72 35.752 32.054 28.160 1.00 31.79 C +ATOM 570 CD ARG A 72 35.612 30.577 28.044 1.00 34.05 C +ATOM 571 NE ARG A 72 35.040 30.252 26.730 1.00 35.08 N +ATOM 572 CZ ARG A 72 34.338 29.103 26.650 1.00 34.67 C +ATOM 573 NH1 ARG A 72 34.110 28.437 27.768 1.00 35.02 N +ATOM 574 NH2 ARG A 72 34.014 28.657 25.457 1.00 34.97 N +ATOM 575 N LEU A 73 37.197 35.397 27.513 0.45 28.93 N +ATOM 576 CA LEU A 73 38.668 35.502 27.680 0.45 30.76 C +ATOM 577 C LEU A 73 39.076 34.931 29.031 0.45 32.18 C +ATOM 578 O LEU A 73 38.297 34.946 29.996 0.45 32.31 O +ATOM 579 CB LEU A 73 39.080 36.941 27.406 0.45 30.53 C +ATOM 580 CG LEU A 73 39.502 37.340 26.002 0.45 30.16 C +ATOM 581 CD1 LEU A 73 38.684 36.647 24.923 0.45 29.57 C +ATOM 582 CD2 LEU A 73 39.337 38.854 25.862 0.45 29.11 C +ATOM 583 N ARG A 74 40.294 34.412 29.045 0.45 33.82 N +ATOM 584 CA ARG A 74 40.873 33.802 30.253 0.45 35.33 C +ATOM 585 C ARG A 74 41.765 34.829 30.944 0.45 36.22 C +ATOM 586 O ARG A 74 42.945 34.994 30.583 0.45 36.70 O +ATOM 587 CB ARG A 74 41.651 32.529 29.923 0.45 36.91 C +ATOM 588 CG ARG A 74 41.608 31.444 30.989 0.45 38.62 C +ATOM 589 CD ARG A 74 41.896 30.080 30.456 0.45 39.75 C +ATOM 590 NE ARG A 74 43.311 29.735 30.563 0.45 41.13 N +ATOM 591 CZ ARG A 74 44.174 29.905 29.554 0.45 41.91 C +ATOM 592 NH1 ARG A 74 43.754 30.312 28.356 0.45 42.75 N +ATOM 593 NH2 ARG A 74 45.477 29.726 29.763 0.45 41.93 N +ATOM 594 N GLY A 75 41.165 35.531 31.898 0.25 36.31 N +ATOM 595 CA GLY A 75 41.845 36.550 32.686 0.25 36.07 C +ATOM 596 C GLY A 75 41.251 37.941 32.588 0.25 36.16 C +ATOM 597 O GLY A 75 41.102 38.523 31.500 0.25 36.26 O +ATOM 598 N GLY A 76 40.946 38.472 33.757 0.25 36.05 N +ATOM 599 CA GLY A 76 40.373 39.813 33.944 0.25 36.19 C +ATOM 600 C GLY A 76 40.031 39.992 35.432 0.25 36.20 C +ATOM 601 O GLY A 76 38.933 40.525 35.687 0.25 36.13 O +ATOM 602 OXT GLY A 76 40.862 39.575 36.251 0.25 36.27 O +TER 603 GLY A 76 +HETATM 604 O HOH A 77 45.747 30.081 19.708 1.00 12.43 O +HETATM 605 O HOH A 78 19.168 31.868 17.050 1.00 12.65 O +HETATM 606 O HOH A 79 32.010 38.387 19.636 1.00 12.83 O +HETATM 607 O HOH A 80 42.084 27.361 21.953 1.00 22.27 O +HETATM 608 O HOH A 81 21.314 20.644 8.719 1.00 18.33 O +HETATM 609 O HOH A 82 31.965 38.637 3.699 1.00 31.69 O +HETATM 610 O HOH A 83 27.707 15.908 4.653 1.00 20.30 O +HETATM 611 O HOH A 84 19.969 32.720 14.769 1.00 10.14 O +HETATM 612 O HOH A 85 29.847 13.577 10.864 1.00 29.65 O +HETATM 613 O HOH A 86 23.893 27.864 1.501 1.00 23.48 O +HETATM 614 O HOH A 87 19.638 23.312 4.775 1.00 18.40 O +HETATM 615 O HOH A 88 34.628 29.369 4.779 1.00 26.17 O +HETATM 616 O HOH A 89 42.240 24.744 25.707 1.00 31.34 O +HETATM 617 O HOH A 90 30.290 42.500 8.820 1.00 16.49 O +HETATM 618 O HOH A 91 24.512 39.162 10.841 1.00 13.14 O +HETATM 619 O HOH A 92 26.557 43.450 19.940 1.00 19.38 O +HETATM 620 O HOH A 93 42.535 22.385 13.872 1.00 29.35 O +HETATM 621 O HOH A 94 42.440 26.381 12.686 1.00 29.46 O +HETATM 622 O HOH A 95 22.651 14.457 13.085 1.00 22.07 O +HETATM 623 O HOH A 96 35.325 26.551 23.202 1.00 15.20 O +HETATM 624 O HOH A 97 23.629 20.940 3.146 1.00 15.45 O +HETATM 625 O HOH A 98 25.928 21.774 2.325 1.00 13.70 O +HETATM 626 O HOH A 99 33.388 21.973 5.659 1.00 24.89 O +HETATM 627 O HOH A 100 18.326 23.911 17.697 1.00 24.10 O +HETATM 628 O HOH A 101 18.160 27.072 10.662 1.00 20.76 O +HETATM 629 O HOH A 102 34.746 17.167 18.219 1.00 32.86 O +HETATM 630 O HOH A 103 19.801 32.364 20.210 1.00 21.09 O +HETATM 631 O HOH A 104 30.285 26.829 22.191 1.00 8.56 O +HETATM 632 O HOH A 105 44.612 32.306 16.961 1.00 7.69 O +HETATM 633 O HOH A 106 16.287 25.999 13.142 0.78 28.90 O +HETATM 634 O HOH A 107 27.101 42.135 15.494 0.51 23.36 O +HETATM 635 O HOH A 108 37.209 23.795 21.367 0.74 27.88 O +HETATM 636 O HOH A 109 19.582 32.034 -0.685 0.49 22.24 O +HETATM 637 O HOH A 110 28.824 25.094 0.886 0.77 36.99 O +HETATM 638 O HOH A 111 25.146 19.162 25.323 0.87 36.70 O +HETATM 639 O HOH A 112 20.747 37.769 14.674 0.85 29.64 O +HETATM 640 O HOH A 113 16.035 17.841 8.765 0.61 23.89 O +HETATM 641 O HOH A 114 35.712 46.814 12.926 0.48 27.11 O +HETATM 642 O HOH A 115 15.570 27.475 7.482 0.51 24.18 O +HETATM 643 O HOH A 116 33.447 21.075 2.918 0.59 26.03 O +HETATM 644 O HOH A 117 41.116 39.021 13.061 0.63 22.39 O +HETATM 645 O HOH A 118 32.346 13.689 18.912 0.48 24.09 O +HETATM 646 O HOH A 119 31.197 13.048 7.920 0.71 29.54 O +HETATM 647 O HOH A 120 42.853 39.375 29.308 0.64 46.90 O +HETATM 648 O HOH A 121 39.646 23.959 9.699 0.41 18.25 O +HETATM 649 O HOH A 122 34.405 45.181 13.420 0.87 26.13 O +HETATM 650 O HOH A 123 26.517 24.300 27.592 0.41 21.02 O +HETATM 651 O HOH A 124 40.740 38.734 9.602 0.45 16.60 O +HETATM 652 O HOH A 125 31.494 18.276 23.170 0.67 26.53 O +HETATM 653 O HOH A 126 37.752 30.947 1.059 0.87 32.52 O +HETATM 654 O HOH A 127 31.771 16.941 7.511 0.64 15.94 O +HETATM 655 O HOH A 128 41.628 24.537 10.145 0.57 22.53 O +HETATM 656 O HOH A 129 28.988 22.175 -1.744 0.56 29.32 O +HETATM 657 O HOH A 130 14.882 16.539 10.692 0.53 24.82 O +HETATM 658 O HOH A 131 32.589 40.385 7.523 0.36 26.01 O +HETATM 659 O HOH A 132 38.363 30.369 5.579 0.49 35.45 O +HETATM 660 O HOH A 133 27.841 46.062 17.589 0.81 32.15 O +HETATM 661 O HOH A 134 37.667 43.421 17.000 0.50 33.32 O +MASTER 274 0 0 2 5 0 0 6 660 1 0 6 +END diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/2jo4.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/2jo4.pdb new file mode 100644 index 0000000000000000000000000000000000000000..32696e848fc2fc88d3fcdda49b986fd83491a5fe --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/2jo4.pdb @@ -0,0 +1,11960 @@ +HEADER DE NOVO PROTEIN 21-FEB-07 2JO4 +TITLE TETRAMERIC STRUCTURE OF KIA7 PEPTIDE +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: KIA7; +COMPND 3 CHAIN: A, B, C, D; +COMPND 4 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 SYNTHETIC: YES +KEYWDS PEPTIDE, OLIGOMER, PREBIOTIC, DE NOVO PROTEIN +EXPDTA SOLUTION NMR +NUMMDL 10 +AUTHOR J.LOPEZ DE LA OSA,C.GONZALEZ,D.V.LAURENTS,A.CHAKRABARTTY, +AUTHOR 2 D.A.BATEMAN +REVDAT 3 24-FEB-09 2JO4 1 VERSN +REVDAT 2 23-SEP-08 2JO4 1 JRNL +REVDAT 1 18-SEP-07 2JO4 0 +JRNL AUTH J.LOPEZ DE LA OSA,D.A.BATEMAN,S.HO,C.GONZALEZ, +JRNL AUTH 2 A.CHAKRABARTTY,D.V.LAURENTS +JRNL TITL GETTING SPECIFICITY FROM SIMPLICITY IN PUTATIVE +JRNL TITL 2 PROTEINS FROM THE PREBIOTIC EARTH. +JRNL REF PROC.NATL.ACAD.SCI.USA V. 104 14941 2007 +JRNL REFN ISSN 0027-8424 +JRNL PMID 17855563 +JRNL DOI 10.1073/PNAS.0706876104 +REMARK 1 +REMARK 2 +REMARK 2 RESOLUTION. NOT APPLICABLE. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : AMBER 7.0 +REMARK 3 AUTHORS : CASE, DARDEN, CHEATHAM, III, SIMMERLING, WANG, +REMARK 3 DUKE, LUO, AND KOLL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 2JO4 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-MAR-07. +REMARK 100 THE RCSB ID CODE IS RCSB100076. +REMARK 210 +REMARK 210 EXPERIMENTAL DETAILS +REMARK 210 EXPERIMENT TYPE : NMR +REMARK 210 TEMPERATURE (KELVIN) : 278 +REMARK 210 PH : 5.0 +REMARK 210 IONIC STRENGTH : NULL +REMARK 210 PRESSURE : AMBIENT +REMARK 210 SAMPLE CONTENTS : 1MM PROTEIN, 10 MM SODIUM +REMARK 210 ACETATE, 200 MM SODIUM +REMARK 210 CHLORIDE, 0.005 MM DSS, 90% +REMARK 210 H2O/10% D2O +REMARK 210 +REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-1H NOESY, 2D 1H-1H +REMARK 210 TOCSY, 2D DQF-COSY +REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ, 800 MHZ +REMARK 210 SPECTROMETER MODEL : DMX, AVANCE +REMARK 210 SPECTROMETER MANUFACTURER : BRUKER +REMARK 210 +REMARK 210 STRUCTURE DETERMINATION. +REMARK 210 SOFTWARE USED : DYANA 1.5 +REMARK 210 METHOD USED : MOLECULAR DYNAMICS +REMARK 210 +REMARK 210 CONFORMERS, NUMBER CALCULATED : 250 +REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 +REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST +REMARK 210 ENERGY +REMARK 210 +REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 +REMARK 210 +REMARK 210 REMARK: NULL +REMARK 215 +REMARK 215 NMR STUDY +REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION +REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT +REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON +REMARK 215 THESE RECORDS ARE MEANINGLESS. +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION +REMARK 500 1 LYS C 47 CD LYS C 47 CE -0.176 +REMARK 500 1 LYS C 47 CE LYS C 47 NZ -0.152 +REMARK 500 1 LYS D 83 CE LYS D 83 NZ -0.322 +REMARK 500 2 LYS A 3 CD LYS A 3 CE -0.366 +REMARK 500 2 LYS B 25 CE LYS B 25 NZ -0.173 +REMARK 500 2 LYS D 83 CD LYS D 83 CE -0.174 +REMARK 500 3 LYS C 54 CE LYS C 54 NZ -0.187 +REMARK 500 4 LYS A 3 CE LYS A 3 NZ -0.334 +REMARK 500 4 LYS B 25 CE LYS B 25 NZ -0.284 +REMARK 500 5 LYS D 83 CE LYS D 83 NZ -0.160 +REMARK 500 6 LYS A 10 CE LYS A 10 NZ -0.170 +REMARK 500 6 LYS B 25 CD LYS B 25 CE -0.294 +REMARK 500 6 LYS C 47 CD LYS C 47 CE -0.245 +REMARK 500 6 LYS C 61 CB LYS C 61 CG -0.236 +REMARK 500 7 LYS A 10 CD LYS A 10 CE -0.451 +REMARK 500 7 LYS C 54 CE LYS C 54 NZ -0.150 +REMARK 500 7 LYS D 83 CB LYS D 83 CG -0.219 +REMARK 500 7 LYS D 83 CD LYS D 83 CE -0.183 +REMARK 500 7 LYS D 83 CE LYS D 83 NZ -0.378 +REMARK 500 8 LYS A 17 CG LYS A 17 CD -0.281 +REMARK 500 8 LYS A 17 CD LYS A 17 CE -0.390 +REMARK 500 8 LYS A 17 CE LYS A 17 NZ -0.295 +REMARK 500 8 LYS C 54 CD LYS C 54 CE -0.203 +REMARK 500 9 LYS B 25 CD LYS B 25 CE -0.392 +REMARK 500 9 LYS B 25 CE LYS B 25 NZ -0.254 +REMARK 500 9 TYR B 43 C TYR B 43 O -0.584 +REMARK 500 9 LYS C 54 CE LYS C 54 NZ -0.340 +REMARK 500 9 LYS D 69 CG LYS D 69 CD -0.454 +REMARK 500 9 LYS D 69 CE LYS D 69 NZ -0.373 +REMARK 500 10 LYS A 10 CE LYS A 10 NZ -0.186 +REMARK 500 10 LYS A 17 CE LYS A 17 NZ -0.525 +REMARK 500 10 LYS B 25 CD LYS B 25 CE -0.257 +REMARK 500 10 LYS B 32 CD LYS B 32 CE -0.372 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND ANGLES +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 +REMARK 500 1 TYR A 21 CB - CG - CD2 ANGL. DEV. = -5.5 DEGREES +REMARK 500 1 TYR B 43 CB - CG - CD2 ANGL. DEV. = -6.0 DEGREES +REMARK 500 1 TYR D 87 CB - CG - CD2 ANGL. DEV. = -4.8 DEGREES +REMARK 500 2 TYR A 21 CB - CG - CD2 ANGL. DEV. = -4.0 DEGREES +REMARK 500 2 TYR C 65 CB - CG - CD2 ANGL. DEV. = -4.2 DEGREES +REMARK 500 2 TYR D 87 CB - CG - CD2 ANGL. DEV. = -5.0 DEGREES +REMARK 500 3 TYR A 21 CB - CG - CD2 ANGL. DEV. = -3.7 DEGREES +REMARK 500 3 ILE B 34 CB - CG1 - CD1 ANGL. DEV. = 36.2 DEGREES +REMARK 500 3 TYR B 43 CB - CG - CD2 ANGL. DEV. = -5.0 DEGREES +REMARK 500 3 TYR C 65 CB - CG - CD2 ANGL. DEV. = -4.0 DEGREES +REMARK 500 3 TYR D 87 CB - CG - CD2 ANGL. DEV. = -4.6 DEGREES +REMARK 500 4 TYR A 21 CB - CG - CD2 ANGL. DEV. = -4.5 DEGREES +REMARK 500 4 TYR B 43 CB - CG - CD2 ANGL. DEV. = -4.3 DEGREES +REMARK 500 4 TYR C 65 CB - CG - CD2 ANGL. DEV. = -5.2 DEGREES +REMARK 500 4 TYR C 65 CB - CG - CD1 ANGL. DEV. = 4.3 DEGREES +REMARK 500 4 TYR D 87 CB - CG - CD2 ANGL. DEV. = -4.2 DEGREES +REMARK 500 5 TYR A 21 CB - CG - CD2 ANGL. DEV. = -5.1 DEGREES +REMARK 500 5 TYR A 21 CB - CG - CD1 ANGL. DEV. = 4.8 DEGREES +REMARK 500 5 TYR B 43 CB - CG - CD2 ANGL. DEV. = -4.4 DEGREES +REMARK 500 5 TYR C 65 CB - CG - CD2 ANGL. DEV. = -4.5 DEGREES +REMARK 500 5 TYR D 87 CB - CG - CD2 ANGL. DEV. = -4.6 DEGREES +REMARK 500 6 TYR A 21 CB - CG - CD2 ANGL. DEV. = -4.1 DEGREES +REMARK 500 6 TYR C 65 CB - CG - CD2 ANGL. DEV. = -4.8 DEGREES +REMARK 500 6 TYR D 87 CB - CG - CD2 ANGL. DEV. = -4.5 DEGREES +REMARK 500 7 TYR A 21 CB - CG - CD2 ANGL. DEV. = -4.9 DEGREES +REMARK 500 7 TYR A 21 CB - CG - CD1 ANGL. DEV. = 3.7 DEGREES +REMARK 500 7 TYR C 65 CB - CG - CD2 ANGL. DEV. = -6.6 DEGREES +REMARK 500 7 TYR D 87 CB - CG - CD2 ANGL. DEV. = -4.9 DEGREES +REMARK 500 8 TYR A 21 CB - CG - CD2 ANGL. DEV. = -5.5 DEGREES +REMARK 500 8 TYR D 87 CB - CG - CD2 ANGL. DEV. = -6.0 DEGREES +REMARK 500 8 TYR D 87 CB - CG - CD1 ANGL. DEV. = 4.7 DEGREES +REMARK 500 9 TYR A 21 CB - CG - CD2 ANGL. DEV. = -5.2 DEGREES +REMARK 500 9 TYR A 21 CB - CG - CD1 ANGL. DEV. = 4.1 DEGREES +REMARK 500 9 LYS B 25 CD - CE - NZ ANGL. DEV. = 28.0 DEGREES +REMARK 500 9 TYR B 43 CB - CG - CD2 ANGL. DEV. = -4.4 DEGREES +REMARK 500 9 TYR B 43 CA - C - O ANGL. DEV. = 14.3 DEGREES +REMARK 500 9 LYS D 69 CB - CG - CD ANGL. DEV. = 18.4 DEGREES +REMARK 500 9 TYR D 87 CB - CG - CD2 ANGL. DEV. = -6.6 DEGREES +REMARK 500 10 TYR A 21 CB - CG - CD2 ANGL. DEV. = -4.0 DEGREES +REMARK 500 10 LYS B 32 CD - CE - NZ ANGL. DEV. = 16.4 DEGREES +REMARK 500 10 TYR B 43 CB - CG - CD2 ANGL. DEV. = -6.0 DEGREES +REMARK 500 10 TYR C 65 CB - CG - CD2 ANGL. DEV. = -5.8 DEGREES +REMARK 500 10 TYR D 87 CB - CG - CD2 ANGL. DEV. = -6.2 DEGREES +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 1 ALA A 5 -81.08 -63.64 +REMARK 500 1 ALA A 6 2.85 -69.22 +REMARK 500 1 ALA B 26 -7.85 -55.18 +REMARK 500 1 ALA B 27 -80.94 -65.54 +REMARK 500 1 ALA C 49 -85.71 -65.91 +REMARK 500 1 ALA C 50 32.90 -76.67 +REMARK 500 1 ALA C 55 12.47 -64.45 +REMARK 500 1 ILE C 56 -50.07 -122.18 +REMARK 500 1 ALA D 72 -62.24 -103.39 +REMARK 500 2 ALA A 4 1.03 -59.33 +REMARK 500 2 ALA B 27 -92.99 -60.30 +REMARK 500 2 ALA B 28 33.07 -77.62 +REMARK 500 2 ALA C 48 -4.58 -59.14 +REMARK 500 2 ALA C 49 -71.17 -74.76 +REMARK 500 3 ALA A 5 -87.19 -63.57 +REMARK 500 3 ALA A 6 5.44 -69.31 +REMARK 500 3 ALA A 11 6.46 -68.33 +REMARK 500 3 ILE A 12 -61.99 -109.64 +REMARK 500 3 ALA B 27 -81.89 -59.77 +REMARK 500 3 ALA B 30 -69.22 -104.53 +REMARK 500 3 ALA C 49 -87.79 -66.79 +REMARK 500 3 ALA C 52 -61.48 -103.48 +REMARK 500 4 ALA A 5 -85.69 -63.80 +REMARK 500 4 ALA A 8 -65.49 -101.82 +REMARK 500 4 ALA B 26 -18.60 -49.39 +REMARK 500 4 ALA B 27 -86.98 -66.39 +REMARK 500 4 ALA C 49 -79.44 -61.72 +REMARK 500 4 ALA D 70 -1.85 -58.54 +REMARK 500 5 ALA A 5 -82.34 -65.59 +REMARK 500 5 ALA B 26 -9.78 -58.34 +REMARK 500 5 ALA B 27 -88.51 -68.95 +REMARK 500 5 ALA B 28 23.06 -74.21 +REMARK 500 5 ALA B 33 11.53 -67.71 +REMARK 500 5 ILE B 34 -53.30 -120.69 +REMARK 500 5 ALA C 49 -87.86 -64.60 +REMARK 500 5 ALA C 52 -57.59 -122.21 +REMARK 500 6 ALA A 5 -85.40 -71.89 +REMARK 500 6 ALA A 6 9.68 -68.98 +REMARK 500 6 ALA B 26 -4.99 -58.59 +REMARK 500 6 ALA B 27 -84.45 -57.29 +REMARK 500 6 ALA B 30 -43.06 -131.40 +REMARK 500 6 ALA C 48 -9.13 -53.89 +REMARK 500 6 ALA C 49 -87.35 -55.03 +REMARK 500 6 ALA C 52 -61.14 -109.19 +REMARK 500 6 ALA D 70 -3.84 -57.16 +REMARK 500 7 ALA A 4 -5.23 -56.73 +REMARK 500 7 ALA A 5 -84.12 -57.35 +REMARK 500 7 ALA A 8 -63.16 -103.30 +REMARK 500 7 ALA B 26 -8.64 -57.77 +REMARK 500 7 ALA B 27 -85.16 -62.85 +REMARK 500 7 ALA B 33 13.39 -68.45 +REMARK 500 7 ILE B 34 -60.22 -122.03 +REMARK 500 7 LYS C 47 -60.26 -149.37 +REMARK 500 7 ALA C 49 -83.82 -65.15 +REMARK 500 7 ALA C 50 6.52 -69.43 +REMARK 500 8 ALA A 5 -83.67 -66.11 +REMARK 500 8 ALA A 8 -64.85 -105.55 +REMARK 500 8 ALA B 26 -4.70 -58.03 +REMARK 500 8 ALA B 27 -80.95 -60.88 +REMARK 500 8 ALA B 28 0.79 -69.09 +REMARK 500 8 ALA B 33 5.01 -68.11 +REMARK 500 8 ALA C 48 -1.48 -54.87 +REMARK 500 8 ALA C 49 -93.54 -60.96 +REMARK 500 8 ALA C 52 -61.61 -106.23 +REMARK 500 9 ALA A 11 11.73 -68.00 +REMARK 500 9 ALA B 26 0.98 -56.87 +REMARK 500 9 ALA B 27 -81.29 -72.56 +REMARK 500 9 ILE B 34 -51.41 -127.15 +REMARK 500 9 ALA C 48 -4.61 -53.72 +REMARK 500 9 ALA C 49 -93.18 -59.89 +REMARK 500 9 ALA C 52 -62.06 -97.85 +REMARK 500 9 ALA D 70 -0.99 -56.51 +REMARK 500 10 ALA A 4 -7.48 -56.99 +REMARK 500 10 ALA A 5 -89.25 -54.32 +REMARK 500 10 ALA A 6 36.29 -80.80 +REMARK 500 10 ALA B 26 -17.25 -47.75 +REMARK 500 10 ALA B 27 -89.96 -63.32 +REMARK 500 10 ALA B 28 35.41 -81.14 +REMARK 500 10 ALA C 48 -3.55 -57.68 +REMARK 500 10 ALA C 49 -80.15 -67.81 +REMARK 500 10 ALA D 70 1.05 -57.78 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS +REMARK 500 +REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH +REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED +REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND +REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. +REMARK 500 MODEL OMEGA +REMARK 500 ALA D 71 ALA D 72 2 149.66 +REMARK 500 ALA D 71 ALA D 72 5 147.41 +REMARK 500 ALA A 5 ALA A 6 9 149.56 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: PLANAR GROUPS +REMARK 500 +REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL +REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE +REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN +REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS +REMARK 500 AN RMSD GREATER THAN THIS VALUE +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 M RES CSSEQI RMS TYPE +REMARK 500 1 TYR A 21 0.07 SIDE_CHAIN +REMARK 500 1 TYR D 87 0.07 SIDE_CHAIN +REMARK 500 2 TYR A 21 0.07 SIDE_CHAIN +REMARK 500 2 TYR B 43 0.07 SIDE_CHAIN +REMARK 500 2 TYR C 65 0.07 SIDE_CHAIN +REMARK 500 3 TYR B 43 0.08 SIDE_CHAIN +REMARK 500 4 TYR D 87 0.10 SIDE_CHAIN +REMARK 500 5 TYR B 43 0.09 SIDE_CHAIN +REMARK 500 5 TYR C 65 0.07 SIDE_CHAIN +REMARK 500 7 TYR A 21 0.08 SIDE_CHAIN +REMARK 500 7 TYR B 43 0.07 SIDE_CHAIN +REMARK 500 8 TYR A 21 0.10 SIDE_CHAIN +REMARK 500 8 TYR C 65 0.07 SIDE_CHAIN +REMARK 500 9 TYR C 65 0.07 SIDE_CHAIN +REMARK 500 10 TYR B 43 0.10 SIDE_CHAIN +REMARK 500 10 TYR C 65 0.07 SIDE_CHAIN +REMARK 500 10 TYR D 87 0.08 SIDE_CHAIN +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACE A 1 +REMARK 800 SITE_IDENTIFIER: AC2 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 22 +REMARK 800 SITE_IDENTIFIER: AC3 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACE B 23 +REMARK 800 SITE_IDENTIFIER: AC4 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 B 44 +REMARK 800 SITE_IDENTIFIER: AC5 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACE C 45 +REMARK 800 SITE_IDENTIFIER: AC6 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 C 66 +REMARK 800 SITE_IDENTIFIER: AC7 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACE D 67 +REMARK 800 SITE_IDENTIFIER: AC8 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 D 88 +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 2JO5 RELATED DB: PDB +DBREF 2JO4 A 1 22 PDB 2JO4 2JO4 1 22 +DBREF 2JO4 B 23 44 PDB 2JO4 2JO4 23 44 +DBREF 2JO4 C 45 66 PDB 2JO4 2JO4 45 66 +DBREF 2JO4 D 67 88 PDB 2JO4 2JO4 67 88 +SEQRES 1 A 22 ACE ALA LYS ALA ALA ALA ALA ALA ILE LYS ALA ILE ALA +SEQRES 2 A 22 ALA ILE ILE LYS ALA GLY GLY TYR NH2 +SEQRES 1 B 22 ACE ALA LYS ALA ALA ALA ALA ALA ILE LYS ALA ILE ALA +SEQRES 2 B 22 ALA ILE ILE LYS ALA GLY GLY TYR NH2 +SEQRES 1 C 22 ACE ALA LYS ALA ALA ALA ALA ALA ILE LYS ALA ILE ALA +SEQRES 2 C 22 ALA ILE ILE LYS ALA GLY GLY TYR NH2 +SEQRES 1 D 22 ACE ALA LYS ALA ALA ALA ALA ALA ILE LYS ALA ILE ALA +SEQRES 2 D 22 ALA ILE ILE LYS ALA GLY GLY TYR NH2 +HET ACE A 1 6 +HET NH2 A 22 3 +HET ACE B 23 6 +HET NH2 B 44 3 +HET ACE C 45 6 +HET NH2 C 66 3 +HET ACE D 67 6 +HET NH2 D 88 3 +HETNAM ACE ACETYL GROUP +HETNAM NH2 AMINO GROUP +FORMUL 1 ACE 4(C2 H4 O) +FORMUL 1 NH2 4(H2 N) +HELIX 1 1 ALA A 4 GLY A 20 1 17 +HELIX 2 2 ALA B 26 GLY B 42 1 17 +HELIX 3 3 ALA C 48 ILE C 53 1 6 +HELIX 4 4 ILE C 53 GLY C 64 1 12 +HELIX 5 5 LYS D 69 GLY D 86 1 18 +LINK N ALA A 2 C ACE A 1 1555 1555 1.31 +LINK N ALA B 24 C ACE B 23 1555 1555 1.31 +LINK N ALA C 46 C ACE C 45 1555 1555 1.29 +LINK N ALA D 68 C ACE D 67 1555 1555 1.28 +LINK C TYR A 21 N NH2 A 22 1555 1555 1.29 +LINK C TYR B 43 N NH2 B 44 1555 1555 1.29 +LINK C TYR C 65 N NH2 C 66 1555 1555 1.27 +LINK C TYR D 87 N NH2 D 88 1555 1555 1.26 +SITE 1 AC1 3 ALA A 2 LYS A 3 GLY B 42 +SITE 1 AC2 3 ILE A 16 GLY A 19 GLY A 20 +SITE 1 AC3 4 GLY A 20 TYR A 21 ALA B 24 LYS B 25 +SITE 1 AC4 4 ACE A 1 ILE B 38 GLY B 42 TYR B 43 +SITE 1 AC5 5 ALA C 46 LYS C 47 ALA C 48 GLY D 86 +SITE 2 AC5 5 TYR D 87 +SITE 1 AC6 2 ALA B 28 GLY C 64 +SITE 1 AC7 4 GLY C 63 GLY C 64 ALA D 68 LYS D 69 +SITE 1 AC8 6 ILE A 9 LYS A 10 ACE C 45 ILE D 82 +SITE 2 AC8 6 GLY D 86 TYR D 87 +CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 1.000000 0.000000 0.000000 0.00000 +SCALE2 0.000000 1.000000 0.000000 0.00000 +SCALE3 0.000000 0.000000 1.000000 0.00000 +MODEL 1 +HETATM 1 C ACE A 1 2.032 14.176 2.180 1.00 0.00 C +HETATM 2 O ACE A 1 2.527 13.386 1.412 1.00 0.00 O +HETATM 3 CH3 ACE A 1 2.852 15.192 2.906 1.00 0.00 C +HETATM 4 H1 ACE A 1 3.000 15.466 3.198 1.00 0.00 H +HETATM 5 H2 ACE A 1 3.172 15.313 3.091 1.00 0.00 H +HETATM 6 H3 ACE A 1 3.032 15.549 2.921 1.00 0.00 H +ATOM 7 N ALA A 2 0.734 14.234 2.362 1.00 0.00 N +ATOM 8 CA ALA A 2 -0.221 13.344 1.782 1.00 0.00 C +ATOM 9 C ALA A 2 -0.287 13.329 0.281 1.00 0.00 C +ATOM 10 O ALA A 2 -0.751 12.365 -0.274 1.00 0.00 O +ATOM 11 CB ALA A 2 -1.560 13.649 2.378 1.00 0.00 C +ATOM 12 H ALA A 2 0.368 14.948 2.958 1.00 0.00 H +ATOM 13 HA ALA A 2 0.035 12.358 2.085 1.00 0.00 H +ATOM 14 HB1 ALA A 2 -1.542 13.491 3.409 1.00 0.00 H +ATOM 15 HB2 ALA A 2 -1.856 14.636 2.188 1.00 0.00 H +ATOM 16 HB3 ALA A 2 -2.256 12.987 1.975 1.00 0.00 H +ATOM 17 N LYS A 3 0.278 14.306 -0.403 1.00 0.00 N +ATOM 18 CA LYS A 3 0.514 14.370 -1.826 1.00 0.00 C +ATOM 19 C LYS A 3 1.380 13.245 -2.357 1.00 0.00 C +ATOM 20 O LYS A 3 1.368 12.987 -3.551 1.00 0.00 O +ATOM 21 CB LYS A 3 1.206 15.657 -2.225 1.00 0.00 C +ATOM 22 CG LYS A 3 0.394 16.853 -2.035 1.00 0.00 C +ATOM 23 CD LYS A 3 1.062 18.184 -2.281 1.00 0.00 C +ATOM 24 CE LYS A 3 1.430 18.387 -3.629 1.00 0.00 C +ATOM 25 NZ LYS A 3 2.010 19.670 -3.902 1.00 0.00 N +ATOM 26 H LYS A 3 0.623 15.077 0.121 1.00 0.00 H +ATOM 27 HA LYS A 3 -0.425 14.319 -2.349 1.00 0.00 H +ATOM 28 HB2 LYS A 3 2.122 15.757 -1.643 1.00 0.00 H +ATOM 29 HB3 LYS A 3 1.491 15.612 -3.230 1.00 0.00 H +ATOM 30 HG2 LYS A 3 -0.482 16.780 -2.680 1.00 0.00 H +ATOM 31 HG3 LYS A 3 0.075 16.856 -1.076 1.00 0.00 H +ATOM 32 HD2 LYS A 3 0.379 18.979 -1.983 1.00 0.00 H +ATOM 33 HD3 LYS A 3 1.867 18.271 -1.688 1.00 0.00 H +ATOM 34 HE2 LYS A 3 2.124 17.606 -3.939 1.00 0.00 H +ATOM 35 HE3 LYS A 3 0.608 18.296 -4.144 1.00 0.00 H +ATOM 36 HZ1 LYS A 3 1.993 19.978 -4.496 1.00 0.00 H +ATOM 37 HZ2 LYS A 3 1.845 20.210 -3.609 1.00 0.00 H +ATOM 38 HZ3 LYS A 3 2.605 19.779 -3.842 1.00 0.00 H +ATOM 39 N ALA A 4 2.041 12.472 -1.501 1.00 0.00 N +ATOM 40 CA ALA A 4 2.628 11.190 -1.804 1.00 0.00 C +ATOM 41 C ALA A 4 1.653 10.204 -2.415 1.00 0.00 C +ATOM 42 O ALA A 4 2.064 9.156 -2.876 1.00 0.00 O +ATOM 43 CB ALA A 4 3.229 10.668 -0.514 1.00 0.00 C +ATOM 44 H ALA A 4 2.074 12.817 -0.564 1.00 0.00 H +ATOM 45 HA ALA A 4 3.435 11.333 -2.510 1.00 0.00 H +ATOM 46 HB1 ALA A 4 3.983 11.336 -0.144 1.00 0.00 H +ATOM 47 HB2 ALA A 4 2.507 10.546 0.259 1.00 0.00 H +ATOM 48 HB3 ALA A 4 3.720 9.717 -0.652 1.00 0.00 H +ATOM 49 N ALA A 5 0.357 10.500 -2.414 1.00 0.00 N +ATOM 50 CA ALA A 5 -0.736 9.613 -2.742 1.00 0.00 C +ATOM 51 C ALA A 5 -0.722 9.125 -4.179 1.00 0.00 C +ATOM 52 O ALA A 5 -0.292 8.015 -4.433 1.00 0.00 O +ATOM 53 CB ALA A 5 -2.042 10.234 -2.283 1.00 0.00 C +ATOM 54 H ALA A 5 0.153 11.429 -2.096 1.00 0.00 H +ATOM 55 HA ALA A 5 -0.644 8.728 -2.123 1.00 0.00 H +ATOM 56 HB1 ALA A 5 -2.828 9.552 -2.491 1.00 0.00 H +ATOM 57 HB2 ALA A 5 -1.977 10.418 -1.235 1.00 0.00 H +ATOM 58 HB3 ALA A 5 -2.231 11.172 -2.759 1.00 0.00 H +ATOM 59 N ALA A 6 -1.216 9.955 -5.089 1.00 0.00 N +ATOM 60 CA ALA A 6 -1.490 9.593 -6.455 1.00 0.00 C +ATOM 61 C ALA A 6 -0.279 9.323 -7.316 1.00 0.00 C +ATOM 62 O ALA A 6 -0.442 8.969 -8.469 1.00 0.00 O +ATOM 63 CB ALA A 6 -2.388 10.646 -7.058 1.00 0.00 C +ATOM 64 H ALA A 6 -1.392 10.896 -4.819 1.00 0.00 H +ATOM 65 HA ALA A 6 -2.021 8.663 -6.421 1.00 0.00 H +ATOM 66 HB1 ALA A 6 -3.221 10.783 -6.445 1.00 0.00 H +ATOM 67 HB2 ALA A 6 -1.907 11.560 -7.153 1.00 0.00 H +ATOM 68 HB3 ALA A 6 -2.741 10.335 -7.989 1.00 0.00 H +ATOM 69 N ALA A 7 0.924 9.377 -6.762 1.00 0.00 N +ATOM 70 CA ALA A 7 2.111 8.784 -7.325 1.00 0.00 C +ATOM 71 C ALA A 7 2.322 7.352 -6.882 1.00 0.00 C +ATOM 72 O ALA A 7 2.543 6.498 -7.703 1.00 0.00 O +ATOM 73 CB ALA A 7 3.307 9.643 -6.972 1.00 0.00 C +ATOM 74 H ALA A 7 0.972 9.761 -5.846 1.00 0.00 H +ATOM 75 HA ALA A 7 2.034 8.760 -8.405 1.00 0.00 H +ATOM 76 HB1 ALA A 7 3.212 10.586 -7.415 1.00 0.00 H +ATOM 77 HB2 ALA A 7 3.373 9.788 -5.945 1.00 0.00 H +ATOM 78 HB3 ALA A 7 4.201 9.199 -7.266 1.00 0.00 H +ATOM 79 N ALA A 8 2.282 7.075 -5.598 1.00 0.00 N +ATOM 80 CA ALA A 8 2.555 5.775 -5.033 1.00 0.00 C +ATOM 81 C ALA A 8 1.509 4.737 -5.375 1.00 0.00 C +ATOM 82 O ALA A 8 1.798 3.790 -6.091 1.00 0.00 O +ATOM 83 CB ALA A 8 2.659 5.901 -3.528 1.00 0.00 C +ATOM 84 H ALA A 8 2.045 7.808 -4.979 1.00 0.00 H +ATOM 85 HA ALA A 8 3.501 5.437 -5.446 1.00 0.00 H +ATOM 86 HB1 ALA A 8 1.702 6.102 -3.130 1.00 0.00 H +ATOM 87 HB2 ALA A 8 3.024 4.998 -3.108 1.00 0.00 H +ATOM 88 HB3 ALA A 8 3.299 6.710 -3.264 1.00 0.00 H +ATOM 89 N ILE A 9 0.281 4.906 -4.886 1.00 0.00 N +ATOM 90 CA ILE A 9 -0.737 3.881 -4.934 1.00 0.00 C +ATOM 91 C ILE A 9 -1.137 3.524 -6.353 1.00 0.00 C +ATOM 92 O ILE A 9 -1.630 2.443 -6.617 1.00 0.00 O +ATOM 93 CB ILE A 9 -1.910 4.201 -4.022 1.00 0.00 C +ATOM 94 CG1 ILE A 9 -3.112 4.817 -4.720 1.00 0.00 C +ATOM 95 CG2 ILE A 9 -1.568 5.047 -2.807 1.00 0.00 C +ATOM 96 CD1 ILE A 9 -2.822 6.149 -5.395 1.00 0.00 C +ATOM 97 H ILE A 9 -0.012 5.774 -4.489 1.00 0.00 H +ATOM 98 HA ILE A 9 -0.271 2.985 -4.541 1.00 0.00 H +ATOM 99 HB ILE A 9 -2.260 3.235 -3.673 1.00 0.00 H +ATOM 100 HG12 ILE A 9 -3.490 4.117 -5.466 1.00 0.00 H +ATOM 101 HG13 ILE A 9 -3.894 4.958 -3.982 1.00 0.00 H +ATOM 102 HG21 ILE A 9 -1.370 6.075 -3.057 1.00 0.00 H +ATOM 103 HG22 ILE A 9 -2.374 5.004 -2.099 1.00 0.00 H +ATOM 104 HG23 ILE A 9 -0.697 4.632 -2.333 1.00 0.00 H +ATOM 105 HD11 ILE A 9 -3.009 6.953 -4.709 1.00 0.00 H +ATOM 106 HD12 ILE A 9 -1.777 6.174 -5.634 1.00 0.00 H +ATOM 107 HD13 ILE A 9 -3.383 6.256 -6.280 1.00 0.00 H +ATOM 108 N LYS A 10 -0.928 4.466 -7.261 1.00 0.00 N +ATOM 109 CA LYS A 10 -1.399 4.508 -8.626 1.00 0.00 C +ATOM 110 C LYS A 10 -0.572 3.563 -9.481 1.00 0.00 C +ATOM 111 O LYS A 10 -1.110 2.739 -10.202 1.00 0.00 O +ATOM 112 CB LYS A 10 -1.304 5.966 -9.050 1.00 0.00 C +ATOM 113 CG LYS A 10 -2.520 6.478 -9.785 1.00 0.00 C +ATOM 114 CD LYS A 10 -2.684 5.852 -11.135 1.00 0.00 C +ATOM 115 CE LYS A 10 -3.793 6.500 -11.925 1.00 0.00 C +ATOM 116 NZ LYS A 10 -4.240 5.686 -12.922 1.00 0.00 N +ATOM 117 H LYS A 10 -0.468 5.266 -6.890 1.00 0.00 H +ATOM 118 HA LYS A 10 -2.412 4.123 -8.641 1.00 0.00 H +ATOM 119 HB2 LYS A 10 -1.167 6.573 -8.154 1.00 0.00 H +ATOM 120 HB3 LYS A 10 -0.422 6.136 -9.646 1.00 0.00 H +ATOM 121 HG2 LYS A 10 -3.415 6.298 -9.189 1.00 0.00 H +ATOM 122 HG3 LYS A 10 -2.402 7.538 -9.895 1.00 0.00 H +ATOM 123 HD2 LYS A 10 -1.750 5.918 -11.693 1.00 0.00 H +ATOM 124 HD3 LYS A 10 -2.895 4.826 -10.974 1.00 0.00 H +ATOM 125 HE2 LYS A 10 -4.618 6.751 -11.258 1.00 0.00 H +ATOM 126 HE3 LYS A 10 -3.476 7.340 -12.324 1.00 0.00 H +ATOM 127 HZ1 LYS A 10 -3.713 5.516 -13.515 1.00 0.00 H +ATOM 128 HZ2 LYS A 10 -4.496 4.864 -12.744 1.00 0.00 H +ATOM 129 HZ3 LYS A 10 -4.881 6.087 -13.212 1.00 0.00 H +ATOM 130 N ALA A 11 0.745 3.582 -9.324 1.00 0.00 N +ATOM 131 CA ALA A 11 1.632 2.529 -9.761 1.00 0.00 C +ATOM 132 C ALA A 11 1.344 1.205 -9.079 1.00 0.00 C +ATOM 133 O ALA A 11 1.216 0.180 -9.729 1.00 0.00 O +ATOM 134 CB ALA A 11 3.057 2.974 -9.525 1.00 0.00 C +ATOM 135 H ALA A 11 1.109 4.260 -8.692 1.00 0.00 H +ATOM 136 HA ALA A 11 1.455 2.402 -10.823 1.00 0.00 H +ATOM 137 HB1 ALA A 11 3.714 2.258 -9.917 1.00 0.00 H +ATOM 138 HB2 ALA A 11 3.248 3.862 -10.036 1.00 0.00 H +ATOM 139 HB3 ALA A 11 3.261 3.069 -8.511 1.00 0.00 H +ATOM 140 N ILE A 12 1.224 1.204 -7.758 1.00 0.00 N +ATOM 141 CA ILE A 12 1.116 0.017 -6.940 1.00 0.00 C +ATOM 142 C ILE A 12 -0.164 -0.726 -7.277 1.00 0.00 C +ATOM 143 O ILE A 12 -0.089 -1.938 -7.387 1.00 0.00 O +ATOM 144 CB ILE A 12 1.311 0.312 -5.462 1.00 0.00 C +ATOM 145 CG1 ILE A 12 2.716 0.778 -5.149 1.00 0.00 C +ATOM 146 CG2 ILE A 12 0.926 -0.825 -4.552 1.00 0.00 C +ATOM 147 CD1 ILE A 12 3.809 -0.245 -5.276 1.00 0.00 C +ATOM 148 H ILE A 12 1.121 2.090 -7.305 1.00 0.00 H +ATOM 149 HA ILE A 12 1.884 -0.692 -7.215 1.00 0.00 H +ATOM 150 HB ILE A 12 0.663 1.136 -5.218 1.00 0.00 H +ATOM 151 HG12 ILE A 12 2.949 1.611 -5.812 1.00 0.00 H +ATOM 152 HG13 ILE A 12 2.760 1.160 -4.143 1.00 0.00 H +ATOM 153 HG21 ILE A 12 -0.132 -0.971 -4.572 1.00 0.00 H +ATOM 154 HG22 ILE A 12 1.373 -1.748 -4.823 1.00 0.00 H +ATOM 155 HG23 ILE A 12 1.209 -0.619 -3.541 1.00 0.00 H +ATOM 156 HD11 ILE A 12 3.753 -0.839 -5.360 1.00 0.00 H +ATOM 157 HD12 ILE A 12 4.207 -0.253 -5.696 1.00 0.00 H +ATOM 158 HD13 ILE A 12 4.290 -0.353 -4.870 1.00 0.00 H +ATOM 159 N ALA A 13 -1.277 -0.077 -7.601 1.00 0.00 N +ATOM 160 CA ALA A 13 -2.478 -0.786 -7.968 1.00 0.00 C +ATOM 161 C ALA A 13 -2.430 -1.555 -9.271 1.00 0.00 C +ATOM 162 O ALA A 13 -3.172 -2.496 -9.478 1.00 0.00 O +ATOM 163 CB ALA A 13 -3.637 0.187 -7.951 1.00 0.00 C +ATOM 164 H ALA A 13 -1.249 0.921 -7.534 1.00 0.00 H +ATOM 165 HA ALA A 13 -2.643 -1.509 -7.183 1.00 0.00 H +ATOM 166 HB1 ALA A 13 -3.557 0.874 -8.770 1.00 0.00 H +ATOM 167 HB2 ALA A 13 -4.541 -0.383 -8.045 1.00 0.00 H +ATOM 168 HB3 ALA A 13 -3.675 0.732 -7.027 1.00 0.00 H +ATOM 169 N ALA A 14 -1.497 -1.190 -10.143 1.00 0.00 N +ATOM 170 CA ALA A 14 -1.191 -1.904 -11.361 1.00 0.00 C +ATOM 171 C ALA A 14 -0.172 -3.005 -11.166 1.00 0.00 C +ATOM 172 O ALA A 14 -0.365 -4.123 -11.592 1.00 0.00 O +ATOM 173 CB ALA A 14 -0.798 -0.909 -12.439 1.00 0.00 C +ATOM 174 H ALA A 14 -0.877 -0.492 -9.773 1.00 0.00 H +ATOM 175 HA ALA A 14 -2.081 -2.405 -11.714 1.00 0.00 H +ATOM 176 HB1 ALA A 14 -0.349 -0.949 -12.808 1.00 0.00 H +ATOM 177 HB2 ALA A 14 -1.108 -0.756 -12.920 1.00 0.00 H +ATOM 178 HB3 ALA A 14 -0.625 -0.304 -12.447 1.00 0.00 H +ATOM 179 N ILE A 15 0.869 -2.731 -10.382 1.00 0.00 N +ATOM 180 CA ILE A 15 1.894 -3.615 -9.875 1.00 0.00 C +ATOM 181 C ILE A 15 1.241 -4.727 -9.071 1.00 0.00 C +ATOM 182 O ILE A 15 1.719 -5.851 -9.129 1.00 0.00 O +ATOM 183 CB ILE A 15 2.931 -2.840 -9.077 1.00 0.00 C +ATOM 184 CG1 ILE A 15 3.765 -1.923 -9.946 1.00 0.00 C +ATOM 185 CG2 ILE A 15 3.828 -3.693 -8.199 1.00 0.00 C +ATOM 186 CD1 ILE A 15 4.503 -0.818 -9.210 1.00 0.00 C +ATOM 187 H ILE A 15 0.866 -1.816 -9.978 1.00 0.00 H +ATOM 188 HA ILE A 15 2.384 -4.069 -10.727 1.00 0.00 H +ATOM 189 HB ILE A 15 2.400 -2.180 -8.406 1.00 0.00 H +ATOM 190 HG12 ILE A 15 4.487 -2.528 -10.493 1.00 0.00 H +ATOM 191 HG13 ILE A 15 3.136 -1.430 -10.671 1.00 0.00 H +ATOM 192 HG21 ILE A 15 4.464 -4.275 -8.806 1.00 0.00 H +ATOM 193 HG22 ILE A 15 4.437 -3.114 -7.538 1.00 0.00 H +ATOM 194 HG23 ILE A 15 3.253 -4.311 -7.552 1.00 0.00 H +ATOM 195 HD11 ILE A 15 4.777 -0.177 -9.671 1.00 0.00 H +ATOM 196 HD12 ILE A 15 4.077 -0.411 -8.642 1.00 0.00 H +ATOM 197 HD13 ILE A 15 5.189 -1.042 -8.817 1.00 0.00 H +ATOM 198 N ILE A 16 0.137 -4.483 -8.369 1.00 0.00 N +ATOM 199 CA ILE A 16 -0.685 -5.475 -7.721 1.00 0.00 C +ATOM 200 C ILE A 16 -1.251 -6.471 -8.715 1.00 0.00 C +ATOM 201 O ILE A 16 -1.001 -7.661 -8.588 1.00 0.00 O +ATOM 202 CB ILE A 16 -1.758 -4.828 -6.860 1.00 0.00 C +ATOM 203 CG1 ILE A 16 -1.040 -4.391 -5.595 1.00 0.00 C +ATOM 204 CG2 ILE A 16 -2.907 -5.753 -6.512 1.00 0.00 C +ATOM 205 CD1 ILE A 16 -1.859 -3.778 -4.492 1.00 0.00 C +ATOM 206 H ILE A 16 -0.087 -3.511 -8.280 1.00 0.00 H +ATOM 207 HA ILE A 16 -0.034 -6.073 -7.100 1.00 0.00 H +ATOM 208 HB ILE A 16 -2.113 -3.940 -7.371 1.00 0.00 H +ATOM 209 HG12 ILE A 16 -0.536 -5.266 -5.184 1.00 0.00 H +ATOM 210 HG13 ILE A 16 -0.270 -3.694 -5.863 1.00 0.00 H +ATOM 211 HG21 ILE A 16 -3.452 -6.045 -7.396 1.00 0.00 H +ATOM 212 HG22 ILE A 16 -2.536 -6.646 -6.031 1.00 0.00 H +ATOM 213 HG23 ILE A 16 -3.618 -5.257 -5.863 1.00 0.00 H +ATOM 214 HD11 ILE A 16 -2.470 -3.020 -4.880 1.00 0.00 H +ATOM 215 HD12 ILE A 16 -2.460 -4.535 -4.060 1.00 0.00 H +ATOM 216 HD13 ILE A 16 -1.210 -3.391 -3.728 1.00 0.00 H +ATOM 217 N LYS A 17 -2.001 -5.978 -9.694 1.00 0.00 N +ATOM 218 CA LYS A 17 -2.587 -6.788 -10.737 1.00 0.00 C +ATOM 219 C LYS A 17 -1.560 -7.601 -11.499 1.00 0.00 C +ATOM 220 O LYS A 17 -1.765 -8.783 -11.709 1.00 0.00 O +ATOM 221 CB LYS A 17 -3.380 -5.889 -11.663 1.00 0.00 C +ATOM 222 CG LYS A 17 -4.421 -6.674 -12.419 1.00 0.00 C +ATOM 223 CD LYS A 17 -5.311 -5.789 -13.231 1.00 0.00 C +ATOM 224 CE LYS A 17 -4.654 -5.301 -14.473 1.00 0.00 C +ATOM 225 NZ LYS A 17 -5.534 -4.526 -15.287 1.00 0.00 N +ATOM 226 H LYS A 17 -2.119 -4.988 -9.676 1.00 0.00 H +ATOM 227 HA LYS A 17 -3.249 -7.500 -10.256 1.00 0.00 H +ATOM 228 HB2 LYS A 17 -3.876 -5.116 -11.078 1.00 0.00 H +ATOM 229 HB3 LYS A 17 -2.706 -5.367 -12.315 1.00 0.00 H +ATOM 230 HG2 LYS A 17 -3.943 -7.414 -13.061 1.00 0.00 H +ATOM 231 HG3 LYS A 17 -5.008 -7.177 -11.696 1.00 0.00 H +ATOM 232 HD2 LYS A 17 -6.227 -6.322 -13.486 1.00 0.00 H +ATOM 233 HD3 LYS A 17 -5.570 -4.956 -12.641 1.00 0.00 H +ATOM 234 HE2 LYS A 17 -3.796 -4.688 -14.198 1.00 0.00 H +ATOM 235 HE3 LYS A 17 -4.270 -6.085 -15.036 1.00 0.00 H +ATOM 236 HZ1 LYS A 17 -6.329 -5.004 -15.528 1.00 0.00 H +ATOM 237 HZ2 LYS A 17 -5.818 -3.731 -14.813 1.00 0.00 H +ATOM 238 HZ3 LYS A 17 -5.140 -4.219 -16.135 1.00 0.00 H +ATOM 239 N ALA A 18 -0.391 -7.041 -11.796 1.00 0.00 N +ATOM 240 CA ALA A 18 0.723 -7.701 -12.431 1.00 0.00 C +ATOM 241 C ALA A 18 1.490 -8.643 -11.526 1.00 0.00 C +ATOM 242 O ALA A 18 2.047 -9.613 -11.967 1.00 0.00 O +ATOM 243 CB ALA A 18 1.662 -6.669 -13.016 1.00 0.00 C +ATOM 244 H ALA A 18 -0.287 -6.087 -11.511 1.00 0.00 H +ATOM 245 HA ALA A 18 0.345 -8.284 -13.255 1.00 0.00 H +ATOM 246 HB1 ALA A 18 2.500 -7.145 -13.461 1.00 0.00 H +ATOM 247 HB2 ALA A 18 1.157 -6.122 -13.767 1.00 0.00 H +ATOM 248 HB3 ALA A 18 2.006 -6.008 -12.257 1.00 0.00 H +ATOM 249 N GLY A 19 1.503 -8.372 -10.238 1.00 0.00 N +ATOM 250 CA GLY A 19 2.128 -9.151 -9.200 1.00 0.00 C +ATOM 251 C GLY A 19 1.369 -10.419 -8.882 1.00 0.00 C +ATOM 252 O GLY A 19 1.960 -11.339 -8.382 1.00 0.00 O +ATOM 253 H GLY A 19 1.031 -7.544 -9.988 1.00 0.00 H +ATOM 254 HA2 GLY A 19 3.123 -9.420 -9.485 1.00 0.00 H +ATOM 255 HA3 GLY A 19 2.168 -8.564 -8.311 1.00 0.00 H +ATOM 256 N GLY A 20 0.088 -10.484 -9.190 1.00 0.00 N +ATOM 257 CA GLY A 20 -0.756 -11.602 -8.892 1.00 0.00 C +ATOM 258 C GLY A 20 -1.038 -11.809 -7.420 1.00 0.00 C +ATOM 259 O GLY A 20 -1.203 -12.933 -6.976 1.00 0.00 O +ATOM 260 H GLY A 20 -0.290 -9.693 -9.654 1.00 0.00 H +ATOM 261 HA2 GLY A 20 -1.689 -11.470 -9.389 1.00 0.00 H +ATOM 262 HA3 GLY A 20 -0.291 -12.493 -9.254 1.00 0.00 H +ATOM 263 N TYR A 21 -1.043 -10.753 -6.623 1.00 0.00 N +ATOM 264 CA TYR A 21 -1.106 -10.773 -5.192 1.00 0.00 C +ATOM 265 C TYR A 21 -2.215 -11.588 -4.573 1.00 0.00 C +ATOM 266 O TYR A 21 -2.037 -12.154 -3.556 1.00 0.00 O +ATOM 267 CB TYR A 21 -1.238 -9.339 -4.714 1.00 0.00 C +ATOM 268 CG TYR A 21 0.032 -8.699 -4.219 1.00 0.00 C +ATOM 269 CD1 TYR A 21 0.630 -8.994 -2.999 1.00 0.00 C +ATOM 270 CD2 TYR A 21 0.518 -7.656 -4.996 1.00 0.00 C +ATOM 271 CE1 TYR A 21 1.665 -8.187 -2.531 1.00 0.00 C +ATOM 272 CE2 TYR A 21 1.545 -6.836 -4.531 1.00 0.00 C +ATOM 273 CZ TYR A 21 2.119 -7.098 -3.284 1.00 0.00 C +ATOM 274 OH TYR A 21 3.135 -6.301 -2.861 1.00 0.00 O +ATOM 275 H TYR A 21 -0.909 -9.861 -7.037 1.00 0.00 H +ATOM 276 HA TYR A 21 -0.170 -11.161 -4.821 1.00 0.00 H +ATOM 277 HB2 TYR A 21 -1.641 -8.742 -5.532 1.00 0.00 H +ATOM 278 HB3 TYR A 21 -1.925 -9.259 -3.890 1.00 0.00 H +ATOM 279 HD1 TYR A 21 0.301 -9.801 -2.379 1.00 0.00 H +ATOM 280 HD2 TYR A 21 0.012 -7.455 -5.913 1.00 0.00 H +ATOM 281 HE1 TYR A 21 2.099 -8.351 -1.569 1.00 0.00 H +ATOM 282 HE2 TYR A 21 1.855 -6.007 -5.125 1.00 0.00 H +ATOM 283 HH TYR A 21 3.880 -6.569 -3.380 1.00 0.00 H +HETATM 284 N NH2 A 22 -3.347 -11.707 -5.189 1.00 0.00 N +HETATM 285 HN1 NH2 A 22 -4.100 -12.248 -4.869 1.00 0.00 H +HETATM 286 HN2 NH2 A 22 -3.381 -11.311 -6.051 1.00 0.00 H +TER 287 NH2 A 22 +HETATM 288 C ACE B 23 2.247 -15.865 -3.173 1.00 0.00 C +HETATM 289 O ACE B 23 3.095 -16.020 -2.339 1.00 0.00 O +HETATM 290 CH3 ACE B 23 1.816 -17.024 -4.006 1.00 0.00 C +HETATM 291 H1 ACE B 23 2.135 -17.517 -4.147 1.00 0.00 H +HETATM 292 H2 ACE B 23 1.325 -17.355 -3.875 1.00 0.00 H +HETATM 293 H3 ACE B 23 1.680 -16.998 -4.562 1.00 0.00 H +ATOM 294 N ALA B 24 1.682 -14.718 -3.442 1.00 0.00 N +ATOM 295 CA ALA B 24 1.908 -13.440 -2.842 1.00 0.00 C +ATOM 296 C ALA B 24 3.337 -12.941 -2.806 1.00 0.00 C +ATOM 297 O ALA B 24 3.647 -12.038 -2.065 1.00 0.00 O +ATOM 298 CB ALA B 24 1.207 -13.409 -1.522 1.00 0.00 C +ATOM 299 H ALA B 24 1.005 -14.730 -4.168 1.00 0.00 H +ATOM 300 HA ALA B 24 1.406 -12.716 -3.441 1.00 0.00 H +ATOM 301 HB1 ALA B 24 1.385 -13.340 -0.909 1.00 0.00 H +ATOM 302 HB2 ALA B 24 0.812 -13.038 -1.369 1.00 0.00 H +ATOM 303 HB3 ALA B 24 0.886 -13.785 -1.325 1.00 0.00 H +ATOM 304 N LYS B 25 4.215 -13.519 -3.606 1.00 0.00 N +ATOM 305 CA LYS B 25 5.611 -13.170 -3.697 1.00 0.00 C +ATOM 306 C LYS B 25 5.887 -11.810 -4.286 1.00 0.00 C +ATOM 307 O LYS B 25 6.960 -11.286 -4.123 1.00 0.00 O +ATOM 308 CB LYS B 25 6.315 -14.193 -4.560 1.00 0.00 C +ATOM 309 CG LYS B 25 6.305 -15.591 -3.998 1.00 0.00 C +ATOM 310 CD LYS B 25 7.032 -16.637 -4.770 1.00 0.00 C +ATOM 311 CE LYS B 25 6.428 -16.894 -6.029 1.00 0.00 C +ATOM 312 NZ LYS B 25 6.976 -17.988 -6.629 1.00 0.00 N +ATOM 313 H LYS B 25 3.860 -14.243 -4.171 1.00 0.00 H +ATOM 314 HA LYS B 25 6.085 -13.205 -2.727 1.00 0.00 H +ATOM 315 HB2 LYS B 25 5.861 -14.201 -5.551 1.00 0.00 H +ATOM 316 HB3 LYS B 25 7.341 -13.889 -4.667 1.00 0.00 H +ATOM 317 HG2 LYS B 25 6.719 -15.552 -2.991 1.00 0.00 H +ATOM 318 HG3 LYS B 25 5.337 -15.945 -3.922 1.00 0.00 H +ATOM 319 HD2 LYS B 25 8.057 -16.302 -4.929 1.00 0.00 H +ATOM 320 HD3 LYS B 25 7.109 -17.538 -4.251 1.00 0.00 H +ATOM 321 HE2 LYS B 25 5.362 -17.069 -5.884 1.00 0.00 H +ATOM 322 HE3 LYS B 25 6.486 -16.095 -6.609 1.00 0.00 H +ATOM 323 HZ1 LYS B 25 6.840 -18.749 -6.150 1.00 0.00 H +ATOM 324 HZ2 LYS B 25 6.595 -18.058 -7.460 1.00 0.00 H +ATOM 325 HZ3 LYS B 25 7.869 -17.876 -6.681 1.00 0.00 H +ATOM 326 N ALA B 26 4.880 -11.165 -4.860 1.00 0.00 N +ATOM 327 CA ALA B 26 4.812 -9.761 -5.179 1.00 0.00 C +ATOM 328 C ALA B 26 5.058 -8.830 -4.006 1.00 0.00 C +ATOM 329 O ALA B 26 5.146 -7.621 -4.172 1.00 0.00 O +ATOM 330 CB ALA B 26 3.469 -9.492 -5.828 1.00 0.00 C +ATOM 331 H ALA B 26 4.055 -11.711 -4.976 1.00 0.00 H +ATOM 332 HA ALA B 26 5.605 -9.526 -5.864 1.00 0.00 H +ATOM 333 HB1 ALA B 26 3.330 -10.046 -6.729 1.00 0.00 H +ATOM 334 HB2 ALA B 26 2.701 -9.777 -5.168 1.00 0.00 H +ATOM 335 HB3 ALA B 26 3.348 -8.457 -6.033 1.00 0.00 H +ATOM 336 N ALA B 27 5.149 -9.370 -2.794 1.00 0.00 N +ATOM 337 CA ALA B 27 5.169 -8.612 -1.572 1.00 0.00 C +ATOM 338 C ALA B 27 6.406 -7.742 -1.444 1.00 0.00 C +ATOM 339 O ALA B 27 6.344 -6.554 -1.741 1.00 0.00 O +ATOM 340 CB ALA B 27 4.961 -9.628 -0.467 1.00 0.00 C +ATOM 341 H ALA B 27 5.150 -10.373 -2.737 1.00 0.00 H +ATOM 342 HA ALA B 27 4.334 -7.932 -1.548 1.00 0.00 H +ATOM 343 HB1 ALA B 27 3.980 -10.040 -0.517 1.00 0.00 H +ATOM 344 HB2 ALA B 27 5.661 -10.416 -0.522 1.00 0.00 H +ATOM 345 HB3 ALA B 27 5.041 -9.163 0.471 1.00 0.00 H +ATOM 346 N ALA B 28 7.536 -8.305 -1.026 1.00 0.00 N +ATOM 347 CA ALA B 28 8.729 -7.550 -0.718 1.00 0.00 C +ATOM 348 C ALA B 28 9.459 -6.995 -1.922 1.00 0.00 C +ATOM 349 O ALA B 28 10.551 -6.468 -1.783 1.00 0.00 O +ATOM 350 CB ALA B 28 9.623 -8.345 0.209 1.00 0.00 C +ATOM 351 H ALA B 28 7.510 -9.281 -0.822 1.00 0.00 H +ATOM 352 HA ALA B 28 8.352 -6.702 -0.161 1.00 0.00 H +ATOM 353 HB1 ALA B 28 9.093 -8.711 1.047 1.00 0.00 H +ATOM 354 HB2 ALA B 28 10.007 -9.214 -0.262 1.00 0.00 H +ATOM 355 HB3 ALA B 28 10.440 -7.752 0.553 1.00 0.00 H +ATOM 356 N ALA B 29 8.869 -6.970 -3.109 1.00 0.00 N +ATOM 357 CA ALA B 29 9.165 -6.048 -4.174 1.00 0.00 C +ATOM 358 C ALA B 29 8.384 -4.758 -4.053 1.00 0.00 C +ATOM 359 O ALA B 29 8.986 -3.716 -3.886 1.00 0.00 O +ATOM 360 CB ALA B 29 8.905 -6.705 -5.505 1.00 0.00 C +ATOM 361 H ALA B 29 7.986 -7.430 -3.115 1.00 0.00 H +ATOM 362 HA ALA B 29 10.215 -5.815 -4.173 1.00 0.00 H +ATOM 363 HB1 ALA B 29 8.924 -5.972 -6.258 1.00 0.00 H +ATOM 364 HB2 ALA B 29 9.599 -7.479 -5.687 1.00 0.00 H +ATOM 365 HB3 ALA B 29 7.952 -7.131 -5.507 1.00 0.00 H +ATOM 366 N ALA B 30 7.059 -4.816 -4.125 1.00 0.00 N +ATOM 367 CA ALA B 30 6.229 -3.640 -4.248 1.00 0.00 C +ATOM 368 C ALA B 30 6.062 -2.932 -2.917 1.00 0.00 C +ATOM 369 O ALA B 30 6.033 -1.720 -2.829 1.00 0.00 O +ATOM 370 CB ALA B 30 4.884 -4.062 -4.790 1.00 0.00 C +ATOM 371 H ALA B 30 6.601 -5.696 -4.022 1.00 0.00 H +ATOM 372 HA ALA B 30 6.711 -2.951 -4.928 1.00 0.00 H +ATOM 373 HB1 ALA B 30 4.266 -3.210 -4.959 1.00 0.00 H +ATOM 374 HB2 ALA B 30 4.959 -4.646 -5.672 1.00 0.00 H +ATOM 375 HB3 ALA B 30 4.405 -4.620 -4.028 1.00 0.00 H +ATOM 376 N ILE B 31 5.999 -3.690 -1.835 1.00 0.00 N +ATOM 377 CA ILE B 31 5.961 -3.214 -0.474 1.00 0.00 C +ATOM 378 C ILE B 31 7.235 -2.485 -0.093 1.00 0.00 C +ATOM 379 O ILE B 31 7.176 -1.468 0.580 1.00 0.00 O +ATOM 380 CB ILE B 31 5.720 -4.370 0.488 1.00 0.00 C +ATOM 381 CG1 ILE B 31 4.432 -5.138 0.225 1.00 0.00 C +ATOM 382 CG2 ILE B 31 5.781 -3.935 1.930 1.00 0.00 C +ATOM 383 CD1 ILE B 31 3.192 -4.284 0.325 1.00 0.00 C +ATOM 384 H ILE B 31 5.945 -4.678 -1.955 1.00 0.00 H +ATOM 385 HA ILE B 31 5.155 -2.495 -0.366 1.00 0.00 H +ATOM 386 HB ILE B 31 6.593 -4.996 0.354 1.00 0.00 H +ATOM 387 HG12 ILE B 31 4.480 -5.557 -0.780 1.00 0.00 H +ATOM 388 HG13 ILE B 31 4.370 -5.986 0.881 1.00 0.00 H +ATOM 389 HG21 ILE B 31 5.631 -3.240 2.066 1.00 0.00 H +ATOM 390 HG22 ILE B 31 5.349 -4.270 2.446 1.00 0.00 H +ATOM 391 HG23 ILE B 31 6.443 -4.021 2.265 1.00 0.00 H +ATOM 392 HD11 ILE B 31 3.112 -3.786 0.506 1.00 0.00 H +ATOM 393 HD12 ILE B 31 2.853 -4.127 -0.070 1.00 0.00 H +ATOM 394 HD13 ILE B 31 2.740 -4.357 0.570 1.00 0.00 H +ATOM 395 N LYS B 32 8.389 -3.007 -0.501 1.00 0.00 N +ATOM 396 CA LYS B 32 9.676 -2.399 -0.253 1.00 0.00 C +ATOM 397 C LYS B 32 9.830 -1.055 -0.935 1.00 0.00 C +ATOM 398 O LYS B 32 10.309 -0.122 -0.331 1.00 0.00 O +ATOM 399 CB LYS B 32 10.788 -3.342 -0.681 1.00 0.00 C +ATOM 400 CG LYS B 32 11.278 -4.232 0.435 1.00 0.00 C +ATOM 401 CD LYS B 32 12.645 -4.808 0.209 1.00 0.00 C +ATOM 402 CE LYS B 32 13.154 -5.519 1.384 1.00 0.00 C +ATOM 403 NZ LYS B 32 14.372 -6.171 1.159 1.00 0.00 N +ATOM 404 H LYS B 32 8.314 -3.765 -1.144 1.00 0.00 H +ATOM 405 HA LYS B 32 9.754 -2.180 0.809 1.00 0.00 H +ATOM 406 HB2 LYS B 32 10.427 -3.964 -1.500 1.00 0.00 H +ATOM 407 HB3 LYS B 32 11.623 -2.791 -1.062 1.00 0.00 H +ATOM 408 HG2 LYS B 32 11.307 -3.646 1.354 1.00 0.00 H +ATOM 409 HG3 LYS B 32 10.551 -4.988 0.611 1.00 0.00 H +ATOM 410 HD2 LYS B 32 12.622 -5.478 -0.650 1.00 0.00 H +ATOM 411 HD3 LYS B 32 13.314 -4.057 0.011 1.00 0.00 H +ATOM 412 HE2 LYS B 32 13.294 -4.801 2.193 1.00 0.00 H +ATOM 413 HE3 LYS B 32 12.468 -6.136 1.698 1.00 0.00 H +ATOM 414 HZ1 LYS B 32 14.269 -6.760 0.520 1.00 0.00 H +ATOM 415 HZ2 LYS B 32 15.032 -5.622 0.927 1.00 0.00 H +ATOM 416 HZ3 LYS B 32 14.699 -6.601 1.905 1.00 0.00 H +ATOM 417 N ALA B 33 9.309 -0.922 -2.149 1.00 0.00 N +ATOM 418 CA ALA B 33 9.097 0.372 -2.753 1.00 0.00 C +ATOM 419 C ALA B 33 8.168 1.235 -1.920 1.00 0.00 C +ATOM 420 O ALA B 33 8.568 2.331 -1.556 1.00 0.00 O +ATOM 421 CB ALA B 33 8.609 0.158 -4.175 1.00 0.00 C +ATOM 422 H ALA B 33 8.948 -1.746 -2.580 1.00 0.00 H +ATOM 423 HA ALA B 33 10.045 0.892 -2.812 1.00 0.00 H +ATOM 424 HB1 ALA B 33 9.162 -0.337 -4.691 1.00 0.00 H +ATOM 425 HB2 ALA B 33 7.796 -0.240 -4.264 1.00 0.00 H +ATOM 426 HB3 ALA B 33 8.530 0.922 -4.657 1.00 0.00 H +ATOM 427 N ILE B 34 6.978 0.768 -1.545 1.00 0.00 N +ATOM 428 CA ILE B 34 5.981 1.569 -0.873 1.00 0.00 C +ATOM 429 C ILE B 34 6.441 2.041 0.496 1.00 0.00 C +ATOM 430 O ILE B 34 6.331 3.223 0.789 1.00 0.00 O +ATOM 431 CB ILE B 34 4.573 0.994 -0.891 1.00 0.00 C +ATOM 432 CG1 ILE B 34 3.633 2.102 -1.332 1.00 0.00 C +ATOM 433 CG2 ILE B 34 4.117 0.310 0.384 1.00 0.00 C +ATOM 434 CD1 ILE B 34 2.158 1.766 -1.335 1.00 0.00 C +ATOM 435 H ILE B 34 6.780 -0.202 -1.689 1.00 0.00 H +ATOM 436 HA ILE B 34 5.939 2.530 -1.375 1.00 0.00 H +ATOM 437 HB ILE B 34 4.510 0.277 -1.697 1.00 0.00 H +ATOM 438 HG12 ILE B 34 3.782 2.961 -0.677 1.00 0.00 H +ATOM 439 HG13 ILE B 34 3.951 2.408 -2.323 1.00 0.00 H +ATOM 440 HG21 ILE B 34 3.951 1.041 1.153 1.00 0.00 H +ATOM 441 HG22 ILE B 34 3.183 -0.209 0.210 1.00 0.00 H +ATOM 442 HG23 ILE B 34 4.847 -0.416 0.714 1.00 0.00 H +ATOM 443 HD11 ILE B 34 1.805 1.635 -0.336 1.00 0.00 H +ATOM 444 HD12 ILE B 34 1.626 2.571 -1.765 1.00 0.00 H +ATOM 445 HD13 ILE B 34 1.963 0.887 -1.886 1.00 0.00 H +ATOM 446 N ALA B 35 7.040 1.165 1.300 1.00 0.00 N +ATOM 447 CA ALA B 35 7.513 1.569 2.599 1.00 0.00 C +ATOM 448 C ALA B 35 8.671 2.546 2.560 1.00 0.00 C +ATOM 449 O ALA B 35 8.905 3.232 3.541 1.00 0.00 O +ATOM 450 CB ALA B 35 7.887 0.329 3.390 1.00 0.00 C +ATOM 451 H ALA B 35 7.112 0.228 0.938 1.00 0.00 H +ATOM 452 HA ALA B 35 6.716 2.058 3.131 1.00 0.00 H +ATOM 453 HB1 ALA B 35 8.720 -0.146 2.920 1.00 0.00 H +ATOM 454 HB2 ALA B 35 8.196 0.613 4.373 1.00 0.00 H +ATOM 455 HB3 ALA B 35 7.034 -0.323 3.448 1.00 0.00 H +ATOM 456 N ALA B 36 9.360 2.700 1.432 1.00 0.00 N +ATOM 457 CA ALA B 36 10.370 3.699 1.175 1.00 0.00 C +ATOM 458 C ALA B 36 9.782 4.953 0.556 1.00 0.00 C +ATOM 459 O ALA B 36 10.211 6.044 0.879 1.00 0.00 O +ATOM 460 CB ALA B 36 11.449 3.100 0.290 1.00 0.00 C +ATOM 461 H ALA B 36 8.988 2.149 0.689 1.00 0.00 H +ATOM 462 HA ALA B 36 10.837 3.990 2.108 1.00 0.00 H +ATOM 463 HB1 ALA B 36 11.033 2.806 -0.654 1.00 0.00 H +ATOM 464 HB2 ALA B 36 12.252 3.797 0.170 1.00 0.00 H +ATOM 465 HB3 ALA B 36 11.835 2.208 0.740 1.00 0.00 H +ATOM 466 N ILE B 37 8.749 4.827 -0.271 1.00 0.00 N +ATOM 467 CA ILE B 37 7.994 5.914 -0.855 1.00 0.00 C +ATOM 468 C ILE B 37 7.174 6.603 0.223 1.00 0.00 C +ATOM 469 O ILE B 37 7.049 7.814 0.207 1.00 0.00 O +ATOM 470 CB ILE B 37 7.138 5.373 -1.990 1.00 0.00 C +ATOM 471 CG1 ILE B 37 7.965 4.941 -3.186 1.00 0.00 C +ATOM 472 CG2 ILE B 37 6.064 6.325 -2.465 1.00 0.00 C +ATOM 473 CD1 ILE B 37 7.299 3.961 -4.136 1.00 0.00 C +ATOM 474 H ILE B 37 8.455 3.891 -0.459 1.00 0.00 H +ATOM 475 HA ILE B 37 8.665 6.643 -1.297 1.00 0.00 H +ATOM 476 HB ILE B 37 6.652 4.485 -1.613 1.00 0.00 H +ATOM 477 HG12 ILE B 37 8.245 5.832 -3.747 1.00 0.00 H +ATOM 478 HG13 ILE B 37 8.881 4.476 -2.848 1.00 0.00 H +ATOM 479 HG21 ILE B 37 5.372 6.524 -1.676 1.00 0.00 H +ATOM 480 HG22 ILE B 37 6.484 7.254 -2.760 1.00 0.00 H +ATOM 481 HG23 ILE B 37 5.501 5.869 -3.257 1.00 0.00 H +ATOM 482 HD11 ILE B 37 7.698 3.396 -4.407 1.00 0.00 H +ATOM 483 HD12 ILE B 37 6.747 3.546 -3.915 1.00 0.00 H +ATOM 484 HD13 ILE B 37 6.977 4.159 -4.772 1.00 0.00 H +ATOM 485 N ILE B 38 6.709 5.889 1.243 1.00 0.00 N +ATOM 486 CA ILE B 38 6.081 6.447 2.416 1.00 0.00 C +ATOM 487 C ILE B 38 7.015 7.395 3.136 1.00 0.00 C +ATOM 488 O ILE B 38 6.691 8.552 3.340 1.00 0.00 O +ATOM 489 CB ILE B 38 5.543 5.334 3.299 1.00 0.00 C +ATOM 490 CG1 ILE B 38 4.320 4.756 2.614 1.00 0.00 C +ATOM 491 CG2 ILE B 38 5.173 5.832 4.684 1.00 0.00 C +ATOM 492 CD1 ILE B 38 3.642 3.587 3.269 1.00 0.00 C +ATOM 493 H ILE B 38 6.823 4.893 1.165 1.00 0.00 H +ATOM 494 HA ILE B 38 5.266 7.076 2.085 1.00 0.00 H +ATOM 495 HB ILE B 38 6.338 4.604 3.390 1.00 0.00 H +ATOM 496 HG12 ILE B 38 3.586 5.556 2.521 1.00 0.00 H +ATOM 497 HG13 ILE B 38 4.572 4.466 1.623 1.00 0.00 H +ATOM 498 HG21 ILE B 38 4.781 5.048 5.301 1.00 0.00 H +ATOM 499 HG22 ILE B 38 6.029 6.201 5.221 1.00 0.00 H +ATOM 500 HG23 ILE B 38 4.456 6.627 4.619 1.00 0.00 H +ATOM 501 HD11 ILE B 38 3.182 3.858 4.176 1.00 0.00 H +ATOM 502 HD12 ILE B 38 2.888 3.232 2.626 1.00 0.00 H +ATOM 503 HD13 ILE B 38 4.354 2.850 3.421 1.00 0.00 H +ATOM 504 N LYS B 39 8.175 6.881 3.525 1.00 0.00 N +ATOM 505 CA LYS B 39 9.253 7.615 4.149 1.00 0.00 C +ATOM 506 C LYS B 39 9.714 8.850 3.394 1.00 0.00 C +ATOM 507 O LYS B 39 9.848 9.899 3.987 1.00 0.00 O +ATOM 508 CB LYS B 39 10.399 6.650 4.400 1.00 0.00 C +ATOM 509 CG LYS B 39 10.169 5.719 5.578 1.00 0.00 C +ATOM 510 CD LYS B 39 11.316 4.743 5.716 1.00 0.00 C +ATOM 511 CE LYS B 39 11.024 3.658 6.727 1.00 0.00 C +ATOM 512 NZ LYS B 39 10.024 2.721 6.280 1.00 0.00 N +ATOM 513 H LYS B 39 8.277 5.921 3.354 1.00 0.00 H +ATOM 514 HA LYS B 39 8.895 7.971 5.109 1.00 0.00 H +ATOM 515 HB2 LYS B 39 10.550 6.048 3.504 1.00 0.00 H +ATOM 516 HB3 LYS B 39 11.315 7.200 4.550 1.00 0.00 H +ATOM 517 HG2 LYS B 39 10.063 6.297 6.497 1.00 0.00 H +ATOM 518 HG3 LYS B 39 9.239 5.197 5.416 1.00 0.00 H +ATOM 519 HD2 LYS B 39 11.542 4.295 4.748 1.00 0.00 H +ATOM 520 HD3 LYS B 39 12.177 5.296 6.041 1.00 0.00 H +ATOM 521 HE2 LYS B 39 11.944 3.114 6.938 1.00 0.00 H +ATOM 522 HE3 LYS B 39 10.725 4.095 7.636 1.00 0.00 H +ATOM 523 HZ1 LYS B 39 10.125 2.198 5.837 1.00 0.00 H +ATOM 524 HZ2 LYS B 39 9.685 2.337 6.666 1.00 0.00 H +ATOM 525 HZ3 LYS B 39 9.482 2.904 5.942 1.00 0.00 H +ATOM 526 N ALA B 40 9.883 8.752 2.088 1.00 0.00 N +ATOM 527 CA ALA B 40 10.250 9.825 1.197 1.00 0.00 C +ATOM 528 C ALA B 40 9.118 10.788 0.905 1.00 0.00 C +ATOM 529 O ALA B 40 9.368 11.952 0.655 1.00 0.00 O +ATOM 530 CB ALA B 40 10.754 9.208 -0.087 1.00 0.00 C +ATOM 531 H ALA B 40 9.702 7.857 1.677 1.00 0.00 H +ATOM 532 HA ALA B 40 11.050 10.390 1.649 1.00 0.00 H +ATOM 533 HB1 ALA B 40 10.017 8.581 -0.499 1.00 0.00 H +ATOM 534 HB2 ALA B 40 11.019 9.965 -0.793 1.00 0.00 H +ATOM 535 HB3 ALA B 40 11.584 8.604 0.101 1.00 0.00 H +ATOM 536 N GLY B 41 7.879 10.320 0.918 1.00 0.00 N +ATOM 537 CA GLY B 41 6.700 11.056 0.555 1.00 0.00 C +ATOM 538 C GLY B 41 6.147 11.903 1.668 1.00 0.00 C +ATOM 539 O GLY B 41 5.674 12.963 1.432 1.00 0.00 O +ATOM 540 H GLY B 41 7.774 9.342 1.051 1.00 0.00 H +ATOM 541 HA2 GLY B 41 6.952 11.701 -0.252 1.00 0.00 H +ATOM 542 HA3 GLY B 41 5.954 10.361 0.252 1.00 0.00 H +ATOM 543 N GLY B 42 6.259 11.457 2.902 1.00 0.00 N +ATOM 544 CA GLY B 42 5.817 12.089 4.094 1.00 0.00 C +ATOM 545 C GLY B 42 4.363 11.957 4.468 1.00 0.00 C +ATOM 546 O GLY B 42 3.816 12.881 5.017 1.00 0.00 O +ATOM 547 H GLY B 42 6.660 10.567 3.040 1.00 0.00 H +ATOM 548 HA2 GLY B 42 6.366 11.694 4.905 1.00 0.00 H +ATOM 549 HA3 GLY B 42 6.051 13.124 4.021 1.00 0.00 H +ATOM 550 N TYR B 43 3.756 10.830 4.210 1.00 0.00 N +ATOM 551 CA TYR B 43 2.377 10.560 4.409 1.00 0.00 C +ATOM 552 C TYR B 43 1.850 10.803 5.767 1.00 0.00 C +ATOM 553 O TYR B 43 0.716 11.077 5.913 1.00 0.00 O +ATOM 554 CB TYR B 43 2.177 9.116 4.046 1.00 0.00 C +ATOM 555 CG TYR B 43 1.847 8.812 2.616 1.00 0.00 C +ATOM 556 CD1 TYR B 43 0.707 9.265 1.953 1.00 0.00 C +ATOM 557 CD2 TYR B 43 2.704 7.910 1.993 1.00 0.00 C +ATOM 558 CE1 TYR B 43 0.379 8.738 0.705 1.00 0.00 C +ATOM 559 CE2 TYR B 43 2.409 7.401 0.730 1.00 0.00 C +ATOM 560 CZ TYR B 43 1.223 7.797 0.096 1.00 0.00 C +ATOM 561 OH TYR B 43 0.945 7.310 -1.145 1.00 0.00 O +ATOM 562 H TYR B 43 4.286 10.117 3.815 1.00 0.00 H +ATOM 563 HA TYR B 43 1.852 11.150 3.697 1.00 0.00 H +ATOM 564 HB2 TYR B 43 3.097 8.589 4.297 1.00 0.00 H +ATOM 565 HB3 TYR B 43 1.413 8.652 4.623 1.00 0.00 H +ATOM 566 HD1 TYR B 43 0.033 9.952 2.418 1.00 0.00 H +ATOM 567 HD2 TYR B 43 3.547 7.575 2.563 1.00 0.00 H +ATOM 568 HE1 TYR B 43 -0.492 9.072 0.184 1.00 0.00 H +ATOM 569 HE2 TYR B 43 3.063 6.659 0.313 1.00 0.00 H +ATOM 570 HH TYR B 43 1.521 7.727 -1.758 1.00 0.00 H +HETATM 571 N NH2 B 44 2.635 10.746 6.793 1.00 0.00 N +HETATM 572 HN1 NH2 B 44 2.259 10.889 7.676 1.00 0.00 H +HETATM 573 HN2 NH2 B 44 3.559 10.486 6.689 1.00 0.00 H +TER 574 NH2 B 44 +HETATM 575 C ACE C 45 -7.734 11.246 -3.193 1.00 0.00 C +HETATM 576 O ACE C 45 -7.935 10.287 -2.489 1.00 0.00 O +HETATM 577 CH3 ACE C 45 -8.575 11.535 -4.377 1.00 0.00 C +HETATM 578 H1 ACE C 45 -8.822 11.738 -4.550 1.00 0.00 H +HETATM 579 H2 ACE C 45 -8.624 11.625 -4.699 1.00 0.00 H +HETATM 580 H3 ACE C 45 -8.887 11.423 -4.685 1.00 0.00 H +ATOM 581 N ALA C 46 -6.803 12.108 -2.958 1.00 0.00 N +ATOM 582 CA ALA C 46 -5.806 11.919 -1.968 1.00 0.00 C +ATOM 583 C ALA C 46 -6.259 11.993 -0.541 1.00 0.00 C +ATOM 584 O ALA C 46 -5.509 11.682 0.338 1.00 0.00 O +ATOM 585 CB ALA C 46 -4.696 12.880 -2.269 1.00 0.00 C +ATOM 586 H ALA C 46 -6.757 12.884 -3.535 1.00 0.00 H +ATOM 587 HA ALA C 46 -5.420 10.937 -2.091 1.00 0.00 H +ATOM 588 HB1 ALA C 46 -3.890 12.747 -1.617 1.00 0.00 H +ATOM 589 HB2 ALA C 46 -4.313 12.771 -3.227 1.00 0.00 H +ATOM 590 HB3 ALA C 46 -5.042 13.870 -2.178 1.00 0.00 H +ATOM 591 N LYS C 47 -7.481 12.327 -0.236 1.00 0.00 N +ATOM 592 CA LYS C 47 -8.032 12.214 1.068 1.00 0.00 C +ATOM 593 C LYS C 47 -7.955 10.830 1.679 1.00 0.00 C +ATOM 594 O LYS C 47 -7.721 10.670 2.866 1.00 0.00 O +ATOM 595 CB LYS C 47 -9.451 12.614 1.023 1.00 0.00 C +ATOM 596 CG LYS C 47 -9.777 14.006 0.586 1.00 0.00 C +ATOM 597 CD LYS C 47 -11.143 14.385 0.757 1.00 0.00 C +ATOM 598 CE LYS C 47 -11.988 13.818 -0.102 1.00 0.00 C +ATOM 599 NZ LYS C 47 -13.247 14.258 -0.055 1.00 0.00 N +ATOM 600 H LYS C 47 -8.036 12.647 -0.981 1.00 0.00 H +ATOM 601 HA LYS C 47 -7.527 12.848 1.734 1.00 0.00 H +ATOM 602 HB2 LYS C 47 -9.978 11.929 0.358 1.00 0.00 H +ATOM 603 HB3 LYS C 47 -9.797 12.440 1.976 1.00 0.00 H +ATOM 604 HG2 LYS C 47 -9.147 14.694 1.151 1.00 0.00 H +ATOM 605 HG3 LYS C 47 -9.576 14.169 -0.387 1.00 0.00 H +ATOM 606 HD2 LYS C 47 -11.444 14.124 1.771 1.00 0.00 H +ATOM 607 HD3 LYS C 47 -11.286 15.415 0.664 1.00 0.00 H +ATOM 608 HE2 LYS C 47 -11.617 13.988 -1.113 1.00 0.00 H +ATOM 609 HE3 LYS C 47 -11.917 12.864 0.051 1.00 0.00 H +ATOM 610 HZ1 LYS C 47 -13.750 13.880 -0.624 1.00 0.00 H +ATOM 611 HZ2 LYS C 47 -13.392 15.138 -0.200 1.00 0.00 H +ATOM 612 HZ3 LYS C 47 -13.561 14.075 0.673 1.00 0.00 H +ATOM 613 N ALA C 48 -8.074 9.815 0.833 1.00 0.00 N +ATOM 614 CA ALA C 48 -7.888 8.417 1.139 1.00 0.00 C +ATOM 615 C ALA C 48 -6.537 8.069 1.725 1.00 0.00 C +ATOM 616 O ALA C 48 -6.359 6.963 2.215 1.00 0.00 O +ATOM 617 CB ALA C 48 -8.099 7.674 -0.168 1.00 0.00 C +ATOM 618 H ALA C 48 -8.255 10.075 -0.113 1.00 0.00 H +ATOM 619 HA ALA C 48 -8.591 8.078 1.887 1.00 0.00 H +ATOM 620 HB1 ALA C 48 -7.998 6.616 -0.010 1.00 0.00 H +ATOM 621 HB2 ALA C 48 -9.064 7.875 -0.570 1.00 0.00 H +ATOM 622 HB3 ALA C 48 -7.382 7.960 -0.898 1.00 0.00 H +ATOM 623 N ALA C 49 -5.578 8.988 1.666 1.00 0.00 N +ATOM 624 CA ALA C 49 -4.188 8.756 1.964 1.00 0.00 C +ATOM 625 C ALA C 49 -3.964 8.416 3.422 1.00 0.00 C +ATOM 626 O ALA C 49 -4.000 7.249 3.794 1.00 0.00 O +ATOM 627 CB ALA C 49 -3.359 9.917 1.448 1.00 0.00 C +ATOM 628 H ALA C 49 -5.856 9.909 1.384 1.00 0.00 H +ATOM 629 HA ALA C 49 -3.874 7.915 1.369 1.00 0.00 H +ATOM 630 HB1 ALA C 49 -3.475 9.994 0.379 1.00 0.00 H +ATOM 631 HB2 ALA C 49 -3.681 10.818 1.903 1.00 0.00 H +ATOM 632 HB3 ALA C 49 -2.337 9.779 1.714 1.00 0.00 H +ATOM 633 N ALA C 50 -3.819 9.408 4.292 1.00 0.00 N +ATOM 634 CA ALA C 50 -3.551 9.185 5.684 1.00 0.00 C +ATOM 635 C ALA C 50 -4.758 8.748 6.486 1.00 0.00 C +ATOM 636 O ALA C 50 -4.864 9.029 7.645 1.00 0.00 O +ATOM 637 CB ALA C 50 -2.921 10.447 6.242 1.00 0.00 C +ATOM 638 H ALA C 50 -3.935 10.332 3.931 1.00 0.00 H +ATOM 639 HA ALA C 50 -2.841 8.367 5.733 1.00 0.00 H +ATOM 640 HB1 ALA C 50 -2.545 10.293 7.219 1.00 0.00 H +ATOM 641 HB2 ALA C 50 -2.122 10.745 5.618 1.00 0.00 H +ATOM 642 HB3 ALA C 50 -3.650 11.212 6.318 1.00 0.00 H +ATOM 643 N ALA C 51 -5.644 8.007 5.856 1.00 0.00 N +ATOM 644 CA ALA C 51 -6.790 7.275 6.333 1.00 0.00 C +ATOM 645 C ALA C 51 -6.718 5.796 6.012 1.00 0.00 C +ATOM 646 O ALA C 51 -7.205 4.981 6.771 1.00 0.00 O +ATOM 647 CB ALA C 51 -8.029 7.854 5.687 1.00 0.00 C +ATOM 648 H ALA C 51 -5.344 7.856 4.932 1.00 0.00 H +ATOM 649 HA ALA C 51 -6.874 7.384 7.405 1.00 0.00 H +ATOM 650 HB1 ALA C 51 -8.195 8.844 6.033 1.00 0.00 H +ATOM 651 HB2 ALA C 51 -7.939 7.882 4.630 1.00 0.00 H +ATOM 652 HB3 ALA C 51 -8.895 7.295 5.968 1.00 0.00 H +ATOM 653 N ALA C 52 -6.033 5.414 4.952 1.00 0.00 N +ATOM 654 CA ALA C 52 -5.657 4.059 4.638 1.00 0.00 C +ATOM 655 C ALA C 52 -4.200 3.779 4.932 1.00 0.00 C +ATOM 656 O ALA C 52 -3.907 2.820 5.626 1.00 0.00 O +ATOM 657 CB ALA C 52 -5.964 3.753 3.185 1.00 0.00 C +ATOM 658 H ALA C 52 -5.714 6.098 4.306 1.00 0.00 H +ATOM 659 HA ALA C 52 -6.250 3.379 5.236 1.00 0.00 H +ATOM 660 HB1 ALA C 52 -6.032 2.696 3.026 1.00 0.00 H +ATOM 661 HB2 ALA C 52 -6.896 4.200 2.889 1.00 0.00 H +ATOM 662 HB3 ALA C 52 -5.177 4.137 2.586 1.00 0.00 H +ATOM 663 N ILE C 53 -3.298 4.638 4.467 1.00 0.00 N +ATOM 664 CA ILE C 53 -1.874 4.492 4.637 1.00 0.00 C +ATOM 665 C ILE C 53 -1.501 4.346 6.099 1.00 0.00 C +ATOM 666 O ILE C 53 -0.591 3.604 6.427 1.00 0.00 O +ATOM 667 CB ILE C 53 -1.084 5.628 4.007 1.00 0.00 C +ATOM 668 CG1 ILE C 53 -1.356 5.890 2.536 1.00 0.00 C +ATOM 669 CG2 ILE C 53 0.403 5.452 4.207 1.00 0.00 C +ATOM 670 CD1 ILE C 53 -1.178 4.707 1.638 1.00 0.00 C +ATOM 671 H ILE C 53 -3.635 5.421 3.951 1.00 0.00 H +ATOM 672 HA ILE C 53 -1.562 3.585 4.134 1.00 0.00 H +ATOM 673 HB ILE C 53 -1.357 6.517 4.559 1.00 0.00 H +ATOM 674 HG12 ILE C 53 -2.380 6.251 2.434 1.00 0.00 H +ATOM 675 HG13 ILE C 53 -0.724 6.670 2.198 1.00 0.00 H +ATOM 676 HG21 ILE C 53 0.688 4.474 3.891 1.00 0.00 H +ATOM 677 HG22 ILE C 53 0.908 6.208 3.647 1.00 0.00 H +ATOM 678 HG23 ILE C 53 0.660 5.594 5.239 1.00 0.00 H +ATOM 679 HD11 ILE C 53 -1.319 5.017 0.630 1.00 0.00 H +ATOM 680 HD12 ILE C 53 -0.212 4.319 1.715 1.00 0.00 H +ATOM 681 HD13 ILE C 53 -1.883 3.993 1.902 1.00 0.00 H +ATOM 682 N LYS C 54 -2.209 5.003 7.010 1.00 0.00 N +ATOM 683 CA LYS C 54 -2.043 4.864 8.439 1.00 0.00 C +ATOM 684 C LYS C 54 -2.168 3.433 8.930 1.00 0.00 C +ATOM 685 O LYS C 54 -1.209 2.814 9.327 1.00 0.00 O +ATOM 686 CB LYS C 54 -3.009 5.832 9.097 1.00 0.00 C +ATOM 687 CG LYS C 54 -4.496 5.797 8.837 1.00 0.00 C +ATOM 688 CD LYS C 54 -5.275 6.548 9.858 1.00 0.00 C +ATOM 689 CE LYS C 54 -5.253 5.835 11.172 1.00 0.00 C +ATOM 690 NZ LYS C 54 -5.963 6.535 12.196 1.00 0.00 N +ATOM 691 H LYS C 54 -2.868 5.664 6.655 1.00 0.00 H +ATOM 692 HA LYS C 54 -1.010 5.136 8.636 1.00 0.00 H +ATOM 693 HB2 LYS C 54 -2.859 5.760 10.174 1.00 0.00 H +ATOM 694 HB3 LYS C 54 -2.732 6.818 8.762 1.00 0.00 H +ATOM 695 HG2 LYS C 54 -4.675 6.244 7.859 1.00 0.00 H +ATOM 696 HG3 LYS C 54 -4.920 4.831 8.770 1.00 0.00 H +ATOM 697 HD2 LYS C 54 -4.858 7.548 9.974 1.00 0.00 H +ATOM 698 HD3 LYS C 54 -6.283 6.669 9.547 1.00 0.00 H +ATOM 699 HE2 LYS C 54 -5.678 4.839 11.051 1.00 0.00 H +ATOM 700 HE3 LYS C 54 -4.256 5.719 11.480 1.00 0.00 H +ATOM 701 HZ1 LYS C 54 -5.547 7.370 12.385 1.00 0.00 H +ATOM 702 HZ2 LYS C 54 -6.886 6.733 11.955 1.00 0.00 H +ATOM 703 HZ3 LYS C 54 -5.998 6.015 13.004 1.00 0.00 H +ATOM 704 N ALA C 55 -3.353 2.886 8.692 1.00 0.00 N +ATOM 705 CA ALA C 55 -3.774 1.508 8.766 1.00 0.00 C +ATOM 706 C ALA C 55 -3.110 0.573 7.782 1.00 0.00 C +ATOM 707 O ALA C 55 -3.544 -0.559 7.640 1.00 0.00 O +ATOM 708 CB ALA C 55 -5.272 1.509 8.609 1.00 0.00 C +ATOM 709 H ALA C 55 -3.977 3.599 8.391 1.00 0.00 H +ATOM 710 HA ALA C 55 -3.518 1.169 9.754 1.00 0.00 H +ATOM 711 HB1 ALA C 55 -5.685 2.145 9.353 1.00 0.00 H +ATOM 712 HB2 ALA C 55 -5.542 1.853 7.652 1.00 0.00 H +ATOM 713 HB3 ALA C 55 -5.686 0.528 8.733 1.00 0.00 H +ATOM 714 N ILE C 56 -2.043 0.997 7.116 1.00 0.00 N +ATOM 715 CA ILE C 56 -1.194 0.160 6.304 1.00 0.00 C +ATOM 716 C ILE C 56 0.238 0.230 6.808 1.00 0.00 C +ATOM 717 O ILE C 56 0.781 -0.829 7.097 1.00 0.00 O +ATOM 718 CB ILE C 56 -1.365 0.398 4.818 1.00 0.00 C +ATOM 719 CG1 ILE C 56 -2.712 -0.066 4.323 1.00 0.00 C +ATOM 720 CG2 ILE C 56 -0.263 -0.157 3.980 1.00 0.00 C +ATOM 721 CD1 ILE C 56 -2.885 -1.540 4.232 1.00 0.00 C +ATOM 722 H ILE C 56 -1.793 1.951 7.216 1.00 0.00 H +ATOM 723 HA ILE C 56 -1.429 -0.882 6.481 1.00 0.00 H +ATOM 724 HB ILE C 56 -1.356 1.453 4.658 1.00 0.00 H +ATOM 725 HG12 ILE C 56 -3.472 0.320 5.002 1.00 0.00 H +ATOM 726 HG13 ILE C 56 -2.917 0.383 3.379 1.00 0.00 H +ATOM 727 HG21 ILE C 56 -0.140 -1.191 4.143 1.00 0.00 H +ATOM 728 HG22 ILE C 56 -0.498 -0.036 2.945 1.00 0.00 H +ATOM 729 HG23 ILE C 56 0.662 0.330 4.209 1.00 0.00 H +ATOM 730 HD11 ILE C 56 -2.239 -1.915 3.503 1.00 0.00 H +ATOM 731 HD12 ILE C 56 -2.655 -2.026 5.134 1.00 0.00 H +ATOM 732 HD13 ILE C 56 -3.869 -1.808 3.939 1.00 0.00 H +ATOM 733 N ALA C 57 0.834 1.401 7.029 1.00 0.00 N +ATOM 734 CA ALA C 57 2.195 1.465 7.508 1.00 0.00 C +ATOM 735 C ALA C 57 2.383 0.869 8.891 1.00 0.00 C +ATOM 736 O ALA C 57 3.463 0.391 9.196 1.00 0.00 O +ATOM 737 CB ALA C 57 2.602 2.930 7.451 1.00 0.00 C +ATOM 738 H ALA C 57 0.286 2.229 6.865 1.00 0.00 H +ATOM 739 HA ALA C 57 2.815 0.886 6.831 1.00 0.00 H +ATOM 740 HB1 ALA C 57 2.432 3.302 6.455 1.00 0.00 H +ATOM 741 HB2 ALA C 57 2.015 3.475 8.158 1.00 0.00 H +ATOM 742 HB3 ALA C 57 3.658 3.012 7.666 1.00 0.00 H +ATOM 743 N ALA C 58 1.319 0.819 9.689 1.00 0.00 N +ATOM 744 CA ALA C 58 1.250 0.121 10.951 1.00 0.00 C +ATOM 745 C ALA C 58 1.081 -1.377 10.794 1.00 0.00 C +ATOM 746 O ALA C 58 1.666 -2.138 11.540 1.00 0.00 O +ATOM 747 CB ALA C 58 0.094 0.705 11.745 1.00 0.00 C +ATOM 748 H ALA C 58 0.489 1.235 9.313 1.00 0.00 H +ATOM 749 HA ALA C 58 2.176 0.282 11.480 1.00 0.00 H +ATOM 750 HB1 ALA C 58 -0.821 0.512 11.235 1.00 0.00 H +ATOM 751 HB2 ALA C 58 0.033 0.245 12.708 1.00 0.00 H +ATOM 752 HB3 ALA C 58 0.253 1.745 11.905 1.00 0.00 H +ATOM 753 N ILE C 59 0.279 -1.787 9.820 1.00 0.00 N +ATOM 754 CA ILE C 59 0.007 -3.155 9.447 1.00 0.00 C +ATOM 755 C ILE C 59 1.204 -3.774 8.751 1.00 0.00 C +ATOM 756 O ILE C 59 1.471 -4.941 8.968 1.00 0.00 O +ATOM 757 CB ILE C 59 -1.261 -3.179 8.605 1.00 0.00 C +ATOM 758 CG1 ILE C 59 -2.544 -3.248 9.417 1.00 0.00 C +ATOM 759 CG2 ILE C 59 -1.279 -4.302 7.591 1.00 0.00 C +ATOM 760 CD1 ILE C 59 -2.770 -2.126 10.401 1.00 0.00 C +ATOM 761 H ILE C 59 -0.121 -1.048 9.286 1.00 0.00 H +ATOM 762 HA ILE C 59 -0.182 -3.729 10.346 1.00 0.00 H +ATOM 763 HB ILE C 59 -1.300 -2.250 8.052 1.00 0.00 H +ATOM 764 HG12 ILE C 59 -3.384 -3.267 8.722 1.00 0.00 H +ATOM 765 HG13 ILE C 59 -2.576 -4.182 9.963 1.00 0.00 H +ATOM 766 HG21 ILE C 59 -1.179 -5.255 8.064 1.00 0.00 H +ATOM 767 HG22 ILE C 59 -2.208 -4.282 7.064 1.00 0.00 H +ATOM 768 HG23 ILE C 59 -0.501 -4.178 6.855 1.00 0.00 H +ATOM 769 HD11 ILE C 59 -2.659 -1.172 9.943 1.00 0.00 H +ATOM 770 HD12 ILE C 59 -3.774 -2.223 10.750 1.00 0.00 H +ATOM 771 HD13 ILE C 59 -2.092 -2.180 11.221 1.00 0.00 H +ATOM 772 N ILE C 60 2.019 -3.032 8.004 1.00 0.00 N +ATOM 773 CA ILE C 60 3.304 -3.449 7.489 1.00 0.00 C +ATOM 774 C ILE C 60 4.193 -3.960 8.605 1.00 0.00 C +ATOM 775 O ILE C 60 4.691 -5.076 8.541 1.00 0.00 O +ATOM 776 CB ILE C 60 3.924 -2.298 6.709 1.00 0.00 C +ATOM 777 CG1 ILE C 60 3.194 -2.125 5.387 1.00 0.00 C +ATOM 778 CG2 ILE C 60 5.417 -2.428 6.464 1.00 0.00 C +ATOM 779 CD1 ILE C 60 3.746 -1.107 4.401 1.00 0.00 C +ATOM 780 H ILE C 60 1.685 -2.111 7.822 1.00 0.00 H +ATOM 781 HA ILE C 60 3.155 -4.293 6.826 1.00 0.00 H +ATOM 782 HB ILE C 60 3.775 -1.395 7.290 1.00 0.00 H +ATOM 783 HG12 ILE C 60 3.134 -3.095 4.894 1.00 0.00 H +ATOM 784 HG13 ILE C 60 2.193 -1.780 5.612 1.00 0.00 H +ATOM 785 HG21 ILE C 60 5.616 -3.265 5.822 1.00 0.00 H +ATOM 786 HG22 ILE C 60 5.811 -1.540 6.003 1.00 0.00 H +ATOM 787 HG23 ILE C 60 5.945 -2.535 7.394 1.00 0.00 H +ATOM 788 HD11 ILE C 60 3.795 -0.134 4.858 1.00 0.00 H +ATOM 789 HD12 ILE C 60 4.702 -1.443 4.058 1.00 0.00 H +ATOM 790 HD13 ILE C 60 3.086 -1.032 3.555 1.00 0.00 H +ATOM 791 N LYS C 61 4.338 -3.172 9.662 1.00 0.00 N +ATOM 792 CA LYS C 61 5.095 -3.425 10.867 1.00 0.00 C +ATOM 793 C LYS C 61 4.571 -4.642 11.606 1.00 0.00 C +ATOM 794 O LYS C 61 5.354 -5.493 11.973 1.00 0.00 O +ATOM 795 CB LYS C 61 5.080 -2.171 11.728 1.00 0.00 C +ATOM 796 CG LYS C 61 6.134 -1.169 11.306 1.00 0.00 C +ATOM 797 CD LYS C 61 6.049 0.111 12.104 1.00 0.00 C +ATOM 798 CE LYS C 61 7.153 1.065 11.908 1.00 0.00 C +ATOM 799 NZ LYS C 61 8.379 0.623 12.397 1.00 0.00 N +ATOM 800 H LYS C 61 3.900 -2.275 9.565 1.00 0.00 H +ATOM 801 HA LYS C 61 6.111 -3.655 10.572 1.00 0.00 H +ATOM 802 HB2 LYS C 61 4.096 -1.706 11.673 1.00 0.00 H +ATOM 803 HB3 LYS C 61 5.247 -2.434 12.761 1.00 0.00 H +ATOM 804 HG2 LYS C 61 7.121 -1.612 11.444 1.00 0.00 H +ATOM 805 HG3 LYS C 61 6.053 -0.942 10.256 1.00 0.00 H +ATOM 806 HD2 LYS C 61 5.113 0.608 11.848 1.00 0.00 H +ATOM 807 HD3 LYS C 61 6.011 -0.089 13.102 1.00 0.00 H +ATOM 808 HE2 LYS C 61 7.248 1.279 10.844 1.00 0.00 H +ATOM 809 HE3 LYS C 61 6.943 1.987 12.398 1.00 0.00 H +ATOM 810 HZ1 LYS C 61 9.068 1.300 12.298 1.00 0.00 H +ATOM 811 HZ2 LYS C 61 8.344 0.425 13.318 1.00 0.00 H +ATOM 812 HZ3 LYS C 61 8.684 -0.183 11.951 1.00 0.00 H +ATOM 813 N ALA C 62 3.268 -4.745 11.800 1.00 0.00 N +ATOM 814 CA ALA C 62 2.600 -5.812 12.504 1.00 0.00 C +ATOM 815 C ALA C 62 2.625 -7.098 11.707 1.00 0.00 C +ATOM 816 O ALA C 62 2.780 -8.165 12.248 1.00 0.00 O +ATOM 817 CB ALA C 62 1.193 -5.350 12.812 1.00 0.00 C +ATOM 818 H ALA C 62 2.723 -3.987 11.440 1.00 0.00 H +ATOM 819 HA ALA C 62 3.136 -5.978 13.425 1.00 0.00 H +ATOM 820 HB1 ALA C 62 1.174 -4.423 13.339 1.00 0.00 H +ATOM 821 HB2 ALA C 62 0.623 -5.241 11.915 1.00 0.00 H +ATOM 822 HB3 ALA C 62 0.748 -6.077 13.457 1.00 0.00 H +ATOM 823 N GLY C 63 2.507 -7.007 10.401 1.00 0.00 N +ATOM 824 CA GLY C 63 2.576 -8.026 9.382 1.00 0.00 C +ATOM 825 C GLY C 63 3.968 -8.614 9.268 1.00 0.00 C +ATOM 826 O GLY C 63 4.120 -9.790 9.097 1.00 0.00 O +ATOM 827 H GLY C 63 2.376 -6.087 10.086 1.00 0.00 H +ATOM 828 HA2 GLY C 63 1.838 -8.791 9.578 1.00 0.00 H +ATOM 829 HA3 GLY C 63 2.334 -7.561 8.438 1.00 0.00 H +ATOM 830 N GLY C 64 5.010 -7.832 9.443 1.00 0.00 N +ATOM 831 CA GLY C 64 6.402 -8.204 9.382 1.00 0.00 C +ATOM 832 C GLY C 64 6.923 -8.373 7.978 1.00 0.00 C +ATOM 833 O GLY C 64 7.633 -9.315 7.681 1.00 0.00 O +ATOM 834 H GLY C 64 4.807 -6.866 9.527 1.00 0.00 H +ATOM 835 HA2 GLY C 64 6.983 -7.459 9.875 1.00 0.00 H +ATOM 836 HA3 GLY C 64 6.546 -9.136 9.880 1.00 0.00 H +ATOM 837 N TYR C 65 6.568 -7.472 7.074 1.00 0.00 N +ATOM 838 CA TYR C 65 7.049 -7.426 5.716 1.00 0.00 C +ATOM 839 C TYR C 65 8.530 -7.167 5.644 1.00 0.00 C +ATOM 840 O TYR C 65 9.071 -6.307 6.234 1.00 0.00 O +ATOM 841 CB TYR C 65 6.308 -6.324 4.990 1.00 0.00 C +ATOM 842 CG TYR C 65 4.959 -6.631 4.405 1.00 0.00 C +ATOM 843 CD1 TYR C 65 4.754 -7.688 3.518 1.00 0.00 C +ATOM 844 CD2 TYR C 65 3.924 -5.728 4.655 1.00 0.00 C +ATOM 845 CE1 TYR C 65 3.533 -7.789 2.854 1.00 0.00 C +ATOM 846 CE2 TYR C 65 2.700 -5.810 3.994 1.00 0.00 C +ATOM 847 CZ TYR C 65 2.513 -6.851 3.073 1.00 0.00 C +ATOM 848 OH TYR C 65 1.329 -6.976 2.419 1.00 0.00 O +ATOM 849 H TYR C 65 6.007 -6.701 7.381 1.00 0.00 H +ATOM 850 HA TYR C 65 6.852 -8.370 5.230 1.00 0.00 H +ATOM 851 HB2 TYR C 65 6.186 -5.504 5.697 1.00 0.00 H +ATOM 852 HB3 TYR C 65 6.869 -5.929 4.168 1.00 0.00 H +ATOM 853 HD1 TYR C 65 5.533 -8.391 3.301 1.00 0.00 H +ATOM 854 HD2 TYR C 65 4.147 -4.913 5.311 1.00 0.00 H +ATOM 855 HE1 TYR C 65 3.407 -8.568 2.135 1.00 0.00 H +ATOM 856 HE2 TYR C 65 1.938 -5.088 4.214 1.00 0.00 H +ATOM 857 HH TYR C 65 0.700 -7.318 3.030 1.00 0.00 H +HETATM 858 N NH2 C 66 9.235 -7.862 4.853 1.00 0.00 N +HETATM 859 HN1 NH2 C 66 10.204 -7.673 4.763 1.00 0.00 H +HETATM 860 HN2 NH2 C 66 8.810 -8.589 4.383 1.00 0.00 H +TER 861 NH2 C 66 +HETATM 862 C ACE D 67 4.239 -12.615 5.644 1.00 0.00 C +HETATM 863 O ACE D 67 3.881 -11.573 5.238 1.00 0.00 O +HETATM 864 CH3 ACE D 67 5.180 -12.693 6.785 1.00 0.00 C +HETATM 865 H1 ACE D 67 5.526 -12.649 6.880 1.00 0.00 H +HETATM 866 H2 ACE D 67 5.291 -12.575 7.132 1.00 0.00 H +HETATM 867 H3 ACE D 67 5.407 -12.927 7.145 1.00 0.00 H +ATOM 868 N ALA D 68 3.860 -13.723 5.125 1.00 0.00 N +ATOM 869 CA ALA D 68 2.908 -13.827 4.081 1.00 0.00 C +ATOM 870 C ALA D 68 1.485 -13.584 4.504 1.00 0.00 C +ATOM 871 O ALA D 68 0.680 -13.241 3.670 1.00 0.00 O +ATOM 872 CB ALA D 68 3.085 -15.161 3.427 1.00 0.00 C +ATOM 873 H ALA D 68 4.200 -14.530 5.539 1.00 0.00 H +ATOM 874 HA ALA D 68 3.131 -13.068 3.381 1.00 0.00 H +ATOM 875 HB1 ALA D 68 4.051 -15.262 3.004 1.00 0.00 H +ATOM 876 HB2 ALA D 68 2.922 -15.915 4.120 1.00 0.00 H +ATOM 877 HB3 ALA D 68 2.376 -15.281 2.665 1.00 0.00 H +ATOM 878 N LYS D 69 1.159 -13.671 5.780 1.00 0.00 N +ATOM 879 CA LYS D 69 -0.030 -13.139 6.387 1.00 0.00 C +ATOM 880 C LYS D 69 -0.233 -11.679 6.043 1.00 0.00 C +ATOM 881 O LYS D 69 -1.279 -11.287 5.544 1.00 0.00 O +ATOM 882 CB LYS D 69 0.088 -13.250 7.890 1.00 0.00 C +ATOM 883 CG LYS D 69 0.010 -14.642 8.436 1.00 0.00 C +ATOM 884 CD LYS D 69 0.017 -14.726 9.904 1.00 0.00 C +ATOM 885 CE LYS D 69 0.027 -16.093 10.496 1.00 0.00 C +ATOM 886 NZ LYS D 69 -1.205 -16.730 10.388 1.00 0.00 N +ATOM 887 H LYS D 69 1.858 -14.025 6.382 1.00 0.00 H +ATOM 888 HA LYS D 69 -0.883 -13.676 6.003 1.00 0.00 H +ATOM 889 HB2 LYS D 69 1.040 -12.815 8.196 1.00 0.00 H +ATOM 890 HB3 LYS D 69 -0.670 -12.654 8.328 1.00 0.00 H +ATOM 891 HG2 LYS D 69 -0.908 -15.104 8.072 1.00 0.00 H +ATOM 892 HG3 LYS D 69 0.767 -15.185 8.047 1.00 0.00 H +ATOM 893 HD2 LYS D 69 0.921 -14.226 10.251 1.00 0.00 H +ATOM 894 HD3 LYS D 69 -0.723 -14.152 10.256 1.00 0.00 H +ATOM 895 HE2 LYS D 69 0.789 -16.691 9.995 1.00 0.00 H +ATOM 896 HE3 LYS D 69 0.277 -16.074 11.493 1.00 0.00 H +ATOM 897 HZ1 LYS D 69 -1.526 -16.802 9.514 1.00 0.00 H +ATOM 898 HZ2 LYS D 69 -1.156 -17.572 10.729 1.00 0.00 H +ATOM 899 HZ3 LYS D 69 -1.851 -16.305 10.834 1.00 0.00 H +ATOM 900 N ALA D 70 0.798 -10.865 6.252 1.00 0.00 N +ATOM 901 CA ALA D 70 0.886 -9.483 5.840 1.00 0.00 C +ATOM 902 C ALA D 70 0.431 -9.272 4.409 1.00 0.00 C +ATOM 903 O ALA D 70 -0.267 -8.320 4.095 1.00 0.00 O +ATOM 904 CB ALA D 70 2.326 -9.021 6.005 1.00 0.00 C +ATOM 905 H ALA D 70 1.584 -11.289 6.695 1.00 0.00 H +ATOM 906 HA ALA D 70 0.241 -8.897 6.486 1.00 0.00 H +ATOM 907 HB1 ALA D 70 2.403 -7.949 5.985 1.00 0.00 H +ATOM 908 HB2 ALA D 70 2.696 -9.412 6.937 1.00 0.00 H +ATOM 909 HB3 ALA D 70 2.939 -9.408 5.225 1.00 0.00 H +ATOM 910 N ALA D 71 0.801 -10.229 3.562 1.00 0.00 N +ATOM 911 CA ALA D 71 0.613 -10.221 2.137 1.00 0.00 C +ATOM 912 C ALA D 71 -0.746 -10.699 1.664 1.00 0.00 C +ATOM 913 O ALA D 71 -0.990 -10.739 0.480 1.00 0.00 O +ATOM 914 CB ALA D 71 1.744 -10.965 1.458 1.00 0.00 C +ATOM 915 H ALA D 71 1.169 -11.021 4.026 1.00 0.00 H +ATOM 916 HA ALA D 71 0.656 -9.203 1.762 1.00 0.00 H +ATOM 917 HB1 ALA D 71 2.685 -10.753 1.916 1.00 0.00 H +ATOM 918 HB2 ALA D 71 1.556 -12.012 1.559 1.00 0.00 H +ATOM 919 HB3 ALA D 71 1.781 -10.725 0.424 1.00 0.00 H +ATOM 920 N ALA D 72 -1.671 -10.989 2.558 1.00 0.00 N +ATOM 921 CA ALA D 72 -3.086 -10.858 2.332 1.00 0.00 C +ATOM 922 C ALA D 72 -3.610 -9.621 3.023 1.00 0.00 C +ATOM 923 O ALA D 72 -4.028 -8.688 2.364 1.00 0.00 O +ATOM 924 CB ALA D 72 -3.760 -12.134 2.779 1.00 0.00 C +ATOM 925 H ALA D 72 -1.343 -11.061 3.494 1.00 0.00 H +ATOM 926 HA ALA D 72 -3.242 -10.687 1.278 1.00 0.00 H +ATOM 927 HB1 ALA D 72 -3.600 -12.329 3.812 1.00 0.00 H +ATOM 928 HB2 ALA D 72 -4.810 -12.049 2.587 1.00 0.00 H +ATOM 929 HB3 ALA D 72 -3.372 -12.972 2.226 1.00 0.00 H +ATOM 930 N ALA D 73 -3.517 -9.547 4.342 1.00 0.00 N +ATOM 931 CA ALA D 73 -4.181 -8.598 5.191 1.00 0.00 C +ATOM 932 C ALA D 73 -3.950 -7.147 4.839 1.00 0.00 C +ATOM 933 O ALA D 73 -4.868 -6.352 4.915 1.00 0.00 O +ATOM 934 CB ALA D 73 -3.820 -8.875 6.609 1.00 0.00 C +ATOM 935 H ALA D 73 -3.030 -10.314 4.750 1.00 0.00 H +ATOM 936 HA ALA D 73 -5.232 -8.756 5.119 1.00 0.00 H +ATOM 937 HB1 ALA D 73 -4.271 -8.193 7.255 1.00 0.00 H +ATOM 938 HB2 ALA D 73 -4.111 -9.825 6.892 1.00 0.00 H +ATOM 939 HB3 ALA D 73 -2.814 -8.839 6.751 1.00 0.00 H +ATOM 940 N ALA D 74 -2.748 -6.796 4.410 1.00 0.00 N +ATOM 941 CA ALA D 74 -2.510 -5.428 4.023 1.00 0.00 C +ATOM 942 C ALA D 74 -3.076 -5.100 2.655 1.00 0.00 C +ATOM 943 O ALA D 74 -3.642 -4.044 2.427 1.00 0.00 O +ATOM 944 CB ALA D 74 -1.026 -5.103 4.084 1.00 0.00 C +ATOM 945 H ALA D 74 -2.067 -7.510 4.243 1.00 0.00 H +ATOM 946 HA ALA D 74 -3.037 -4.792 4.722 1.00 0.00 H +ATOM 947 HB1 ALA D 74 -0.890 -4.056 4.106 1.00 0.00 H +ATOM 948 HB2 ALA D 74 -0.637 -5.520 4.973 1.00 0.00 H +ATOM 949 HB3 ALA D 74 -0.545 -5.514 3.237 1.00 0.00 H +ATOM 950 N ILE D 75 -2.915 -6.061 1.758 1.00 0.00 N +ATOM 951 CA ILE D 75 -3.334 -5.971 0.381 1.00 0.00 C +ATOM 952 C ILE D 75 -4.845 -5.980 0.261 1.00 0.00 C +ATOM 953 O ILE D 75 -5.370 -5.169 -0.486 1.00 0.00 O +ATOM 954 CB ILE D 75 -2.795 -7.159 -0.405 1.00 0.00 C +ATOM 955 CG1 ILE D 75 -1.314 -7.429 -0.187 1.00 0.00 C +ATOM 956 CG2 ILE D 75 -3.105 -7.033 -1.885 1.00 0.00 C +ATOM 957 CD1 ILE D 75 -0.433 -6.218 -0.442 1.00 0.00 C +ATOM 958 H ILE D 75 -2.552 -6.939 2.081 1.00 0.00 H +ATOM 959 HA ILE D 75 -2.947 -5.061 -0.066 1.00 0.00 H +ATOM 960 HB ILE D 75 -3.364 -8.018 -0.072 1.00 0.00 H +ATOM 961 HG12 ILE D 75 -1.169 -7.759 0.842 1.00 0.00 H +ATOM 962 HG13 ILE D 75 -0.979 -8.244 -0.814 1.00 0.00 H +ATOM 963 HG21 ILE D 75 -2.825 -6.051 -2.216 1.00 0.00 H +ATOM 964 HG22 ILE D 75 -2.607 -7.811 -2.428 1.00 0.00 H +ATOM 965 HG23 ILE D 75 -4.165 -7.168 -1.992 1.00 0.00 H +ATOM 966 HD11 ILE D 75 0.597 -6.485 -0.299 1.00 0.00 H +ATOM 967 HD12 ILE D 75 -0.570 -5.905 -1.453 1.00 0.00 H +ATOM 968 HD13 ILE D 75 -0.686 -5.416 0.201 1.00 0.00 H +ATOM 969 N LYS D 76 -5.536 -6.854 0.986 1.00 0.00 N +ATOM 970 CA LYS D 76 -6.965 -7.021 0.959 1.00 0.00 C +ATOM 971 C LYS D 76 -7.736 -5.885 1.593 1.00 0.00 C +ATOM 972 O LYS D 76 -8.819 -5.541 1.158 1.00 0.00 O +ATOM 973 CB LYS D 76 -7.267 -8.338 1.647 1.00 0.00 C +ATOM 974 CG LYS D 76 -7.007 -9.547 0.788 1.00 0.00 C +ATOM 975 CD LYS D 76 -7.463 -10.810 1.432 1.00 0.00 C +ATOM 976 CE LYS D 76 -7.207 -12.000 0.547 1.00 0.00 C +ATOM 977 NZ LYS D 76 -7.805 -13.216 1.056 1.00 0.00 N +ATOM 978 H LYS D 76 -4.964 -7.433 1.570 1.00 0.00 H +ATOM 979 HA LYS D 76 -7.282 -7.032 -0.071 1.00 0.00 H +ATOM 980 HB2 LYS D 76 -6.677 -8.412 2.561 1.00 0.00 H +ATOM 981 HB3 LYS D 76 -8.294 -8.342 1.919 1.00 0.00 H +ATOM 982 HG2 LYS D 76 -7.532 -9.420 -0.159 1.00 0.00 H +ATOM 983 HG3 LYS D 76 -5.980 -9.655 0.536 1.00 0.00 H +ATOM 984 HD2 LYS D 76 -6.966 -10.944 2.393 1.00 0.00 H +ATOM 985 HD3 LYS D 76 -8.504 -10.733 1.599 1.00 0.00 H +ATOM 986 HE2 LYS D 76 -7.604 -11.800 -0.449 1.00 0.00 H +ATOM 987 HE3 LYS D 76 -6.157 -12.113 0.438 1.00 0.00 H +ATOM 988 HZ1 LYS D 76 -7.956 -13.507 1.352 1.00 0.00 H +ATOM 989 HZ2 LYS D 76 -8.068 -13.434 1.147 1.00 0.00 H +ATOM 990 HZ3 LYS D 76 -7.819 -13.582 1.113 1.00 0.00 H +ATOM 991 N ALA D 77 -7.118 -5.238 2.571 1.00 0.00 N +ATOM 992 CA ALA D 77 -7.449 -3.885 2.938 1.00 0.00 C +ATOM 993 C ALA D 77 -7.254 -2.921 1.781 1.00 0.00 C +ATOM 994 O ALA D 77 -8.205 -2.349 1.270 1.00 0.00 O +ATOM 995 CB ALA D 77 -6.649 -3.525 4.170 1.00 0.00 C +ATOM 996 H ALA D 77 -6.313 -5.684 2.953 1.00 0.00 H +ATOM 997 HA ALA D 77 -8.507 -3.844 3.168 1.00 0.00 H +ATOM 998 HB1 ALA D 77 -5.607 -3.651 3.998 1.00 0.00 H +ATOM 999 HB2 ALA D 77 -6.859 -2.516 4.454 1.00 0.00 H +ATOM 1000 HB3 ALA D 77 -6.936 -4.159 4.988 1.00 0.00 H +ATOM 1001 N ILE D 78 -6.045 -2.707 1.280 1.00 0.00 N +ATOM 1002 CA ILE D 78 -5.704 -1.600 0.417 1.00 0.00 C +ATOM 1003 C ILE D 78 -6.355 -1.720 -0.948 1.00 0.00 C +ATOM 1004 O ILE D 78 -6.963 -0.763 -1.396 1.00 0.00 O +ATOM 1005 CB ILE D 78 -4.204 -1.346 0.415 1.00 0.00 C +ATOM 1006 CG1 ILE D 78 -3.977 0.156 0.436 1.00 0.00 C +ATOM 1007 CG2 ILE D 78 -3.520 -2.040 -0.748 1.00 0.00 C +ATOM 1008 CD1 ILE D 78 -2.549 0.634 0.374 1.00 0.00 C +ATOM 1009 H ILE D 78 -5.317 -3.348 1.526 1.00 0.00 H +ATOM 1010 HA ILE D 78 -6.170 -0.724 0.856 1.00 0.00 H +ATOM 1011 HB ILE D 78 -3.792 -1.735 1.337 1.00 0.00 H +ATOM 1012 HG12 ILE D 78 -4.534 0.612 -0.383 1.00 0.00 H +ATOM 1013 HG13 ILE D 78 -4.401 0.486 1.378 1.00 0.00 H +ATOM 1014 HG21 ILE D 78 -3.784 -1.585 -1.691 1.00 0.00 H +ATOM 1015 HG22 ILE D 78 -2.451 -2.026 -0.645 1.00 0.00 H +ATOM 1016 HG23 ILE D 78 -3.825 -3.075 -0.761 1.00 0.00 H +ATOM 1017 HD11 ILE D 78 -1.964 0.067 1.050 1.00 0.00 H +ATOM 1018 HD12 ILE D 78 -2.173 0.478 -0.603 1.00 0.00 H +ATOM 1019 HD13 ILE D 78 -2.490 1.662 0.618 1.00 0.00 H +ATOM 1020 N ALA D 79 -6.437 -2.900 -1.550 1.00 0.00 N +ATOM 1021 CA ALA D 79 -7.053 -2.985 -2.854 1.00 0.00 C +ATOM 1022 C ALA D 79 -8.553 -2.800 -2.838 1.00 0.00 C +ATOM 1023 O ALA D 79 -9.162 -2.624 -3.852 1.00 0.00 O +ATOM 1024 CB ALA D 79 -6.632 -4.281 -3.508 1.00 0.00 C +ATOM 1025 H ALA D 79 -6.023 -3.690 -1.091 1.00 0.00 H +ATOM 1026 HA ALA D 79 -6.663 -2.189 -3.479 1.00 0.00 H +ATOM 1027 HB1 ALA D 79 -6.940 -5.078 -2.916 1.00 0.00 H +ATOM 1028 HB2 ALA D 79 -7.093 -4.374 -4.448 1.00 0.00 H +ATOM 1029 HB3 ALA D 79 -5.610 -4.330 -3.641 1.00 0.00 H +ATOM 1030 N ALA D 80 -9.198 -2.835 -1.690 1.00 0.00 N +ATOM 1031 CA ALA D 80 -10.588 -2.520 -1.494 1.00 0.00 C +ATOM 1032 C ALA D 80 -10.821 -1.116 -0.998 1.00 0.00 C +ATOM 1033 O ALA D 80 -11.749 -0.451 -1.428 1.00 0.00 O +ATOM 1034 CB ALA D 80 -11.103 -3.540 -0.510 1.00 0.00 C +ATOM 1035 H ALA D 80 -8.594 -2.926 -0.904 1.00 0.00 H +ATOM 1036 HA ALA D 80 -11.121 -2.590 -2.424 1.00 0.00 H +ATOM 1037 HB1 ALA D 80 -10.959 -4.523 -0.882 1.00 0.00 H +ATOM 1038 HB2 ALA D 80 -10.583 -3.463 0.413 1.00 0.00 H +ATOM 1039 HB3 ALA D 80 -12.140 -3.383 -0.306 1.00 0.00 H +ATOM 1040 N ILE D 81 -9.924 -0.622 -0.155 1.00 0.00 N +ATOM 1041 CA ILE D 81 -9.897 0.737 0.340 1.00 0.00 C +ATOM 1042 C ILE D 81 -9.489 1.673 -0.785 1.00 0.00 C +ATOM 1043 O ILE D 81 -9.947 2.801 -0.799 1.00 0.00 O +ATOM 1044 CB ILE D 81 -9.004 0.854 1.563 1.00 0.00 C +ATOM 1045 CG1 ILE D 81 -9.536 0.066 2.747 1.00 0.00 C +ATOM 1046 CG2 ILE D 81 -8.813 2.298 1.993 1.00 0.00 C +ATOM 1047 CD1 ILE D 81 -8.557 -0.174 3.883 1.00 0.00 C +ATOM 1048 H ILE D 81 -9.176 -1.223 0.130 1.00 0.00 H +ATOM 1049 HA ILE D 81 -10.882 1.019 0.674 1.00 0.00 H +ATOM 1050 HB ILE D 81 -8.018 0.500 1.292 1.00 0.00 H +ATOM 1051 HG12 ILE D 81 -10.398 0.598 3.149 1.00 0.00 H +ATOM 1052 HG13 ILE D 81 -9.901 -0.890 2.393 1.00 0.00 H +ATOM 1053 HG21 ILE D 81 -9.738 2.833 2.053 1.00 0.00 H +ATOM 1054 HG22 ILE D 81 -8.367 2.317 2.954 1.00 0.00 H +ATOM 1055 HG23 ILE D 81 -8.146 2.812 1.342 1.00 0.00 H +ATOM 1056 HD11 ILE D 81 -8.945 -0.934 4.530 1.00 0.00 H +ATOM 1057 HD12 ILE D 81 -7.654 -0.563 3.486 1.00 0.00 H +ATOM 1058 HD13 ILE D 81 -8.381 0.731 4.428 1.00 0.00 H +ATOM 1059 N ILE D 82 -8.725 1.246 -1.782 1.00 0.00 N +ATOM 1060 CA ILE D 82 -8.441 2.062 -2.937 1.00 0.00 C +ATOM 1061 C ILE D 82 -9.678 2.323 -3.763 1.00 0.00 C +ATOM 1062 O ILE D 82 -9.982 3.467 -4.069 1.00 0.00 O +ATOM 1063 CB ILE D 82 -7.277 1.458 -3.698 1.00 0.00 C +ATOM 1064 CG1 ILE D 82 -6.022 1.768 -2.910 1.00 0.00 C +ATOM 1065 CG2 ILE D 82 -7.133 2.046 -5.088 1.00 0.00 C +ATOM 1066 CD1 ILE D 82 -4.723 1.217 -3.431 1.00 0.00 C +ATOM 1067 H ILE D 82 -8.323 0.328 -1.726 1.00 0.00 H +ATOM 1068 HA ILE D 82 -8.136 3.054 -2.619 1.00 0.00 H +ATOM 1069 HB ILE D 82 -7.415 0.383 -3.728 1.00 0.00 H +ATOM 1070 HG12 ILE D 82 -5.927 2.852 -2.854 1.00 0.00 H +ATOM 1071 HG13 ILE D 82 -6.142 1.421 -1.894 1.00 0.00 H +ATOM 1072 HG21 ILE D 82 -6.985 3.112 -5.013 1.00 0.00 H +ATOM 1073 HG22 ILE D 82 -6.314 1.607 -5.635 1.00 0.00 H +ATOM 1074 HG23 ILE D 82 -8.004 1.889 -5.695 1.00 0.00 H +ATOM 1075 HD11 ILE D 82 -3.956 1.499 -2.748 1.00 0.00 H +ATOM 1076 HD12 ILE D 82 -4.757 0.164 -3.450 1.00 0.00 H +ATOM 1077 HD13 ILE D 82 -4.496 1.630 -4.393 1.00 0.00 H +ATOM 1078 N LYS D 83 -10.396 1.254 -4.082 1.00 0.00 N +ATOM 1079 CA LYS D 83 -11.674 1.298 -4.743 1.00 0.00 C +ATOM 1080 C LYS D 83 -12.702 2.176 -4.059 1.00 0.00 C +ATOM 1081 O LYS D 83 -13.487 2.808 -4.736 1.00 0.00 O +ATOM 1082 CB LYS D 83 -12.165 -0.133 -4.872 1.00 0.00 C +ATOM 1083 CG LYS D 83 -13.036 -0.358 -6.074 1.00 0.00 C +ATOM 1084 CD LYS D 83 -12.255 -0.478 -7.309 1.00 0.00 C +ATOM 1085 CE LYS D 83 -13.156 -0.803 -8.452 1.00 0.00 C +ATOM 1086 NZ LYS D 83 -12.831 -1.481 -9.341 1.00 0.00 N +ATOM 1087 H LYS D 83 -9.966 0.370 -3.944 1.00 0.00 H +ATOM 1088 HA LYS D 83 -11.470 1.706 -5.725 1.00 0.00 H +ATOM 1089 HB2 LYS D 83 -11.308 -0.805 -4.918 1.00 0.00 H +ATOM 1090 HB3 LYS D 83 -12.731 -0.392 -3.996 1.00 0.00 H +ATOM 1091 HG2 LYS D 83 -13.604 -1.277 -5.929 1.00 0.00 H +ATOM 1092 HG3 LYS D 83 -13.753 0.404 -6.152 1.00 0.00 H +ATOM 1093 HD2 LYS D 83 -11.735 0.459 -7.508 1.00 0.00 H +ATOM 1094 HD3 LYS D 83 -11.519 -1.200 -7.192 1.00 0.00 H +ATOM 1095 HE2 LYS D 83 -14.056 -1.251 -8.030 1.00 0.00 H +ATOM 1096 HE3 LYS D 83 -13.374 -0.123 -8.825 1.00 0.00 H +ATOM 1097 HZ1 LYS D 83 -12.483 -1.420 -9.186 1.00 0.00 H +ATOM 1098 HZ2 LYS D 83 -12.877 -1.924 -9.575 1.00 0.00 H +ATOM 1099 HZ3 LYS D 83 -12.885 -1.529 -9.942 1.00 0.00 H +ATOM 1100 N ALA D 84 -12.703 2.209 -2.735 1.00 0.00 N +ATOM 1101 CA ALA D 84 -13.620 2.964 -1.922 1.00 0.00 C +ATOM 1102 C ALA D 84 -13.165 4.389 -1.704 1.00 0.00 C +ATOM 1103 O ALA D 84 -13.948 5.300 -1.795 1.00 0.00 O +ATOM 1104 CB ALA D 84 -13.850 2.234 -0.624 1.00 0.00 C +ATOM 1105 H ALA D 84 -12.054 1.597 -2.283 1.00 0.00 H +ATOM 1106 HA ALA D 84 -14.572 3.006 -2.436 1.00 0.00 H +ATOM 1107 HB1 ALA D 84 -12.947 2.147 -0.069 1.00 0.00 H +ATOM 1108 HB2 ALA D 84 -14.544 2.780 -0.041 1.00 0.00 H +ATOM 1109 HB3 ALA D 84 -14.233 1.262 -0.839 1.00 0.00 H +ATOM 1110 N GLY D 85 -11.882 4.580 -1.444 1.00 0.00 N +ATOM 1111 CA GLY D 85 -11.209 5.826 -1.161 1.00 0.00 C +ATOM 1112 C GLY D 85 -11.163 6.810 -2.318 1.00 0.00 C +ATOM 1113 O GLY D 85 -11.171 7.990 -2.117 1.00 0.00 O +ATOM 1114 H GLY D 85 -11.316 3.771 -1.356 1.00 0.00 H +ATOM 1115 HA2 GLY D 85 -11.644 6.336 -0.315 1.00 0.00 H +ATOM 1116 HA3 GLY D 85 -10.175 5.632 -0.903 1.00 0.00 H +ATOM 1117 N GLY D 86 -11.131 6.318 -3.536 1.00 0.00 N +ATOM 1118 CA GLY D 86 -11.096 7.093 -4.738 1.00 0.00 C +ATOM 1119 C GLY D 86 -9.773 7.749 -5.061 1.00 0.00 C +ATOM 1120 O GLY D 86 -9.730 8.787 -5.625 1.00 0.00 O +ATOM 1121 H GLY D 86 -11.140 5.333 -3.611 1.00 0.00 H +ATOM 1122 HA2 GLY D 86 -11.371 6.458 -5.556 1.00 0.00 H +ATOM 1123 HA3 GLY D 86 -11.843 7.857 -4.664 1.00 0.00 H +ATOM 1124 N TYR D 87 -8.690 7.141 -4.712 1.00 0.00 N +ATOM 1125 CA TYR D 87 -7.340 7.538 -4.961 1.00 0.00 C +ATOM 1126 C TYR D 87 -6.978 7.856 -6.367 1.00 0.00 C +ATOM 1127 O TYR D 87 -6.052 8.567 -6.614 1.00 0.00 O +ATOM 1128 CB TYR D 87 -6.491 6.387 -4.488 1.00 0.00 C +ATOM 1129 CG TYR D 87 -6.055 6.369 -3.053 1.00 0.00 C +ATOM 1130 CD1 TYR D 87 -5.132 7.243 -2.511 1.00 0.00 C +ATOM 1131 CD2 TYR D 87 -6.466 5.285 -2.304 1.00 0.00 C +ATOM 1132 CE1 TYR D 87 -4.597 6.991 -1.248 1.00 0.00 C +ATOM 1133 CE2 TYR D 87 -5.925 4.993 -1.052 1.00 0.00 C +ATOM 1134 CZ TYR D 87 -4.969 5.865 -0.525 1.00 0.00 C +ATOM 1135 OH TYR D 87 -4.464 5.637 0.713 1.00 0.00 O +ATOM 1136 H TYR D 87 -8.822 6.325 -4.177 1.00 0.00 H +ATOM 1137 HA TYR D 87 -7.135 8.395 -4.352 1.00 0.00 H +ATOM 1138 HB2 TYR D 87 -7.055 5.473 -4.675 1.00 0.00 H +ATOM 1139 HB3 TYR D 87 -5.593 6.305 -5.064 1.00 0.00 H +ATOM 1140 HD1 TYR D 87 -4.803 8.087 -3.056 1.00 0.00 H +ATOM 1141 HD2 TYR D 87 -7.175 4.634 -2.762 1.00 0.00 H +ATOM 1142 HE1 TYR D 87 -3.901 7.698 -0.867 1.00 0.00 H +ATOM 1143 HE2 TYR D 87 -6.236 4.130 -0.503 1.00 0.00 H +ATOM 1144 HH TYR D 87 -5.124 5.916 1.337 1.00 0.00 H +HETATM 1145 N NH2 D 88 -7.630 7.348 -7.313 1.00 0.00 N +HETATM 1146 HN1 NH2 D 88 -7.411 7.582 -8.224 1.00 0.00 H +HETATM 1147 HN2 NH2 D 88 -8.322 6.740 -7.061 1.00 0.00 H +TER 1148 NH2 D 88 +ENDMDL +MODEL 2 +HETATM 1 C ACE A 1 1.254 15.548 2.684 1.00 0.00 C +HETATM 2 O ACE A 1 0.447 16.151 2.018 1.00 0.00 O +HETATM 3 CH3 ACE A 1 2.220 16.311 3.547 1.00 0.00 C +HETATM 4 H1 ACE A 1 2.238 16.735 3.876 1.00 0.00 H +HETATM 5 H2 ACE A 1 2.502 16.132 3.879 1.00 0.00 H +HETATM 6 H3 ACE A 1 2.640 16.603 3.475 1.00 0.00 H +ATOM 7 N ALA A 2 1.326 14.232 2.685 1.00 0.00 N +ATOM 8 CA ALA A 2 0.524 13.260 2.003 1.00 0.00 C +ATOM 9 C ALA A 2 0.377 13.425 0.505 1.00 0.00 C +ATOM 10 O ALA A 2 -0.471 12.796 -0.108 1.00 0.00 O +ATOM 11 CB ALA A 2 -0.795 13.116 2.717 1.00 0.00 C +ATOM 12 H ALA A 2 1.968 13.863 3.325 1.00 0.00 H +ATOM 13 HA ALA A 2 1.048 12.339 2.141 1.00 0.00 H +ATOM 14 HB1 ALA A 2 -1.352 14.010 2.639 1.00 0.00 H +ATOM 15 HB2 ALA A 2 -1.358 12.305 2.298 1.00 0.00 H +ATOM 16 HB3 ALA A 2 -0.644 12.895 3.745 1.00 0.00 H +ATOM 17 N LYS A 3 1.198 14.227 -0.161 1.00 0.00 N +ATOM 18 CA LYS A 3 1.183 14.423 -1.587 1.00 0.00 C +ATOM 19 C LYS A 3 1.585 13.233 -2.431 1.00 0.00 C +ATOM 20 O LYS A 3 1.332 13.205 -3.625 1.00 0.00 O +ATOM 21 CB LYS A 3 2.081 15.568 -1.996 1.00 0.00 C +ATOM 22 CG LYS A 3 1.796 16.882 -1.303 1.00 0.00 C +ATOM 23 CD LYS A 3 2.661 18.010 -1.797 1.00 0.00 C +ATOM 24 CE LYS A 3 3.593 18.371 -1.245 1.00 0.00 C +ATOM 25 NZ LYS A 3 4.353 19.494 -1.585 1.00 0.00 N +ATOM 26 H LYS A 3 1.842 14.732 0.399 1.00 0.00 H +ATOM 27 HA LYS A 3 0.179 14.636 -1.896 1.00 0.00 H +ATOM 28 HB2 LYS A 3 3.115 15.292 -1.790 1.00 0.00 H +ATOM 29 HB3 LYS A 3 1.999 15.653 -3.055 1.00 0.00 H +ATOM 30 HG2 LYS A 3 0.754 17.142 -1.490 1.00 0.00 H +ATOM 31 HG3 LYS A 3 1.866 16.813 -0.251 1.00 0.00 H +ATOM 32 HD2 LYS A 3 2.979 17.743 -2.805 1.00 0.00 H +ATOM 33 HD3 LYS A 3 2.266 18.649 -1.846 1.00 0.00 H +ATOM 34 HE2 LYS A 3 3.296 18.504 -0.204 1.00 0.00 H +ATOM 35 HE3 LYS A 3 4.007 17.817 -1.285 1.00 0.00 H +ATOM 36 HZ1 LYS A 3 5.002 19.760 -1.183 1.00 0.00 H +ATOM 37 HZ2 LYS A 3 3.928 20.046 -1.600 1.00 0.00 H +ATOM 38 HZ3 LYS A 3 4.681 19.480 -2.213 1.00 0.00 H +ATOM 39 N ALA A 4 2.190 12.214 -1.829 1.00 0.00 N +ATOM 40 CA ALA A 4 2.507 10.929 -2.403 1.00 0.00 C +ATOM 41 C ALA A 4 1.337 10.117 -2.926 1.00 0.00 C +ATOM 42 O ALA A 4 1.489 9.016 -3.438 1.00 0.00 O +ATOM 43 CB ALA A 4 3.287 10.176 -1.342 1.00 0.00 C +ATOM 44 H ALA A 4 2.404 12.400 -0.871 1.00 0.00 H +ATOM 45 HA ALA A 4 3.147 11.074 -3.257 1.00 0.00 H +ATOM 46 HB1 ALA A 4 4.183 10.750 -1.154 1.00 0.00 H +ATOM 47 HB2 ALA A 4 2.748 10.069 -0.411 1.00 0.00 H +ATOM 48 HB3 ALA A 4 3.575 9.205 -1.697 1.00 0.00 H +ATOM 49 N ALA A 5 0.130 10.670 -2.828 1.00 0.00 N +ATOM 50 CA ALA A 5 -1.098 9.920 -2.877 1.00 0.00 C +ATOM 51 C ALA A 5 -1.699 9.687 -4.250 1.00 0.00 C +ATOM 52 O ALA A 5 -2.753 9.106 -4.370 1.00 0.00 O +ATOM 53 CB ALA A 5 -2.074 10.618 -1.950 1.00 0.00 C +ATOM 54 H ALA A 5 0.126 11.632 -2.565 1.00 0.00 H +ATOM 55 HA ALA A 5 -0.899 8.926 -2.492 1.00 0.00 H +ATOM 56 HB1 ALA A 5 -1.692 10.629 -0.951 1.00 0.00 H +ATOM 57 HB2 ALA A 5 -2.231 11.638 -2.231 1.00 0.00 H +ATOM 58 HB3 ALA A 5 -3.021 10.121 -1.992 1.00 0.00 H +ATOM 59 N ALA A 6 -0.985 10.007 -5.315 1.00 0.00 N +ATOM 60 CA ALA A 6 -1.126 9.351 -6.590 1.00 0.00 C +ATOM 61 C ALA A 6 0.067 8.476 -6.909 1.00 0.00 C +ATOM 62 O ALA A 6 -0.088 7.276 -7.074 1.00 0.00 O +ATOM 63 CB ALA A 6 -1.392 10.426 -7.626 1.00 0.00 C +ATOM 64 H ALA A 6 -0.173 10.561 -5.156 1.00 0.00 H +ATOM 65 HA ALA A 6 -1.988 8.694 -6.535 1.00 0.00 H +ATOM 66 HB1 ALA A 6 -0.538 11.017 -7.779 1.00 0.00 H +ATOM 67 HB2 ALA A 6 -1.657 9.992 -8.561 1.00 0.00 H +ATOM 68 HB3 ALA A 6 -2.182 11.052 -7.283 1.00 0.00 H +ATOM 69 N ALA A 7 1.273 9.030 -6.870 1.00 0.00 N +ATOM 70 CA ALA A 7 2.504 8.470 -7.363 1.00 0.00 C +ATOM 71 C ALA A 7 2.840 7.124 -6.756 1.00 0.00 C +ATOM 72 O ALA A 7 3.321 6.275 -7.467 1.00 0.00 O +ATOM 73 CB ALA A 7 3.613 9.456 -7.084 1.00 0.00 C +ATOM 74 H ALA A 7 1.258 9.987 -6.593 1.00 0.00 H +ATOM 75 HA ALA A 7 2.413 8.369 -8.424 1.00 0.00 H +ATOM 76 HB1 ALA A 7 3.437 10.378 -7.604 1.00 0.00 H +ATOM 77 HB2 ALA A 7 3.643 9.630 -6.029 1.00 0.00 H +ATOM 78 HB3 ALA A 7 4.544 9.058 -7.405 1.00 0.00 H +ATOM 79 N ALA A 8 2.527 6.883 -5.500 1.00 0.00 N +ATOM 80 CA ALA A 8 2.771 5.610 -4.865 1.00 0.00 C +ATOM 81 C ALA A 8 1.635 4.633 -5.101 1.00 0.00 C +ATOM 82 O ALA A 8 1.860 3.470 -5.371 1.00 0.00 O +ATOM 83 CB ALA A 8 3.015 5.803 -3.381 1.00 0.00 C +ATOM 84 H ALA A 8 2.036 7.598 -4.996 1.00 0.00 H +ATOM 85 HA ALA A 8 3.675 5.188 -5.289 1.00 0.00 H +ATOM 86 HB1 ALA A 8 2.349 6.187 -2.928 1.00 0.00 H +ATOM 87 HB2 ALA A 8 3.157 5.019 -2.906 1.00 0.00 H +ATOM 88 HB3 ALA A 8 3.746 6.303 -3.227 1.00 0.00 H +ATOM 89 N ILE A 9 0.398 5.115 -5.046 1.00 0.00 N +ATOM 90 CA ILE A 9 -0.809 4.353 -5.271 1.00 0.00 C +ATOM 91 C ILE A 9 -0.909 3.830 -6.691 1.00 0.00 C +ATOM 92 O ILE A 9 -1.227 2.672 -6.890 1.00 0.00 O +ATOM 93 CB ILE A 9 -2.046 5.188 -4.964 1.00 0.00 C +ATOM 94 CG1 ILE A 9 -2.047 5.866 -3.605 1.00 0.00 C +ATOM 95 CG2 ILE A 9 -3.296 4.343 -5.147 1.00 0.00 C +ATOM 96 CD1 ILE A 9 -1.942 4.928 -2.418 1.00 0.00 C +ATOM 97 H ILE A 9 0.309 6.075 -4.825 1.00 0.00 H +ATOM 98 HA ILE A 9 -0.795 3.482 -4.619 1.00 0.00 H +ATOM 99 HB ILE A 9 -2.100 5.943 -5.738 1.00 0.00 H +ATOM 100 HG12 ILE A 9 -1.218 6.573 -3.565 1.00 0.00 H +ATOM 101 HG13 ILE A 9 -2.962 6.440 -3.519 1.00 0.00 H +ATOM 102 HG21 ILE A 9 -3.168 3.382 -4.676 1.00 0.00 H +ATOM 103 HG22 ILE A 9 -4.144 4.892 -4.768 1.00 0.00 H +ATOM 104 HG23 ILE A 9 -3.462 4.198 -6.202 1.00 0.00 H +ATOM 105 HD11 ILE A 9 -1.029 4.369 -2.472 1.00 0.00 H +ATOM 106 HD12 ILE A 9 -1.948 5.498 -1.510 1.00 0.00 H +ATOM 107 HD13 ILE A 9 -2.772 4.270 -2.425 1.00 0.00 H +ATOM 108 N LYS A 10 -0.613 4.675 -7.672 1.00 0.00 N +ATOM 109 CA LYS A 10 -0.667 4.415 -9.091 1.00 0.00 C +ATOM 110 C LYS A 10 0.358 3.364 -9.472 1.00 0.00 C +ATOM 111 O LYS A 10 0.045 2.508 -10.277 1.00 0.00 O +ATOM 112 CB LYS A 10 -0.507 5.731 -9.838 1.00 0.00 C +ATOM 113 CG LYS A 10 -1.800 6.531 -9.879 1.00 0.00 C +ATOM 114 CD LYS A 10 -1.690 7.729 -10.787 1.00 0.00 C +ATOM 115 CE LYS A 10 -2.998 8.417 -10.939 1.00 0.00 C +ATOM 116 NZ LYS A 10 -2.970 9.485 -11.889 1.00 0.00 N +ATOM 117 H LYS A 10 -0.320 5.570 -7.336 1.00 0.00 H +ATOM 118 HA LYS A 10 -1.622 3.936 -9.267 1.00 0.00 H +ATOM 119 HB2 LYS A 10 0.260 6.328 -9.344 1.00 0.00 H +ATOM 120 HB3 LYS A 10 -0.136 5.546 -10.834 1.00 0.00 H +ATOM 121 HG2 LYS A 10 -2.603 5.885 -10.234 1.00 0.00 H +ATOM 122 HG3 LYS A 10 -2.092 6.852 -8.902 1.00 0.00 H +ATOM 123 HD2 LYS A 10 -0.935 8.423 -10.419 1.00 0.00 H +ATOM 124 HD3 LYS A 10 -1.402 7.354 -11.724 1.00 0.00 H +ATOM 125 HE2 LYS A 10 -3.752 7.691 -11.244 1.00 0.00 H +ATOM 126 HE3 LYS A 10 -3.287 8.787 -10.006 1.00 0.00 H +ATOM 127 HZ1 LYS A 10 -3.840 9.903 -11.989 1.00 0.00 H +ATOM 128 HZ2 LYS A 10 -2.378 10.183 -11.630 1.00 0.00 H +ATOM 129 HZ3 LYS A 10 -2.710 9.191 -12.760 1.00 0.00 H +ATOM 130 N ALA A 11 1.545 3.387 -8.881 1.00 0.00 N +ATOM 131 CA ALA A 11 2.424 2.247 -8.891 1.00 0.00 C +ATOM 132 C ALA A 11 1.754 1.027 -8.295 1.00 0.00 C +ATOM 133 O ALA A 11 1.619 0.020 -8.972 1.00 0.00 O +ATOM 134 CB ALA A 11 3.748 2.599 -8.254 1.00 0.00 C +ATOM 135 H ALA A 11 1.800 4.196 -8.362 1.00 0.00 H +ATOM 136 HA ALA A 11 2.605 1.996 -9.925 1.00 0.00 H +ATOM 137 HB1 ALA A 11 3.843 2.621 -7.424 1.00 0.00 H +ATOM 138 HB2 ALA A 11 4.110 3.303 -8.430 1.00 0.00 H +ATOM 139 HB3 ALA A 11 4.360 2.098 -8.442 1.00 0.00 H +ATOM 140 N ILE A 12 1.314 1.076 -7.039 1.00 0.00 N +ATOM 141 CA ILE A 12 0.884 -0.063 -6.263 1.00 0.00 C +ATOM 142 C ILE A 12 -0.374 -0.721 -6.805 1.00 0.00 C +ATOM 143 O ILE A 12 -0.334 -1.927 -7.007 1.00 0.00 O +ATOM 144 CB ILE A 12 0.846 0.231 -4.777 1.00 0.00 C +ATOM 145 CG1 ILE A 12 1.902 -0.537 -4.061 1.00 0.00 C +ATOM 146 CG2 ILE A 12 -0.455 0.103 -4.048 1.00 0.00 C +ATOM 147 CD1 ILE A 12 1.697 -2.013 -3.980 1.00 0.00 C +ATOM 148 H ILE A 12 1.142 1.978 -6.633 1.00 0.00 H +ATOM 149 HA ILE A 12 1.618 -0.845 -6.421 1.00 0.00 H +ATOM 150 HB ILE A 12 1.107 1.255 -4.658 1.00 0.00 H +ATOM 151 HG12 ILE A 12 2.856 -0.352 -4.555 1.00 0.00 H +ATOM 152 HG13 ILE A 12 1.986 -0.140 -3.061 1.00 0.00 H +ATOM 153 HG21 ILE A 12 -0.795 -0.895 -4.070 1.00 0.00 H +ATOM 154 HG22 ILE A 12 -0.366 0.375 -3.013 1.00 0.00 H +ATOM 155 HG23 ILE A 12 -1.200 0.707 -4.513 1.00 0.00 H +ATOM 156 HD11 ILE A 12 0.833 -2.212 -3.421 1.00 0.00 H +ATOM 157 HD12 ILE A 12 1.627 -2.448 -4.940 1.00 0.00 H +ATOM 158 HD13 ILE A 12 2.518 -2.446 -3.495 1.00 0.00 H +ATOM 159 N ALA A 13 -1.426 0.009 -7.171 1.00 0.00 N +ATOM 160 CA ALA A 13 -2.617 -0.628 -7.677 1.00 0.00 C +ATOM 161 C ALA A 13 -2.410 -1.376 -8.982 1.00 0.00 C +ATOM 162 O ALA A 13 -3.098 -2.340 -9.259 1.00 0.00 O +ATOM 163 CB ALA A 13 -3.704 0.433 -7.765 1.00 0.00 C +ATOM 164 H ALA A 13 -1.338 1.005 -7.069 1.00 0.00 H +ATOM 165 HA ALA A 13 -2.899 -1.383 -6.954 1.00 0.00 H +ATOM 166 HB1 ALA A 13 -4.611 -0.048 -8.033 1.00 0.00 H +ATOM 167 HB2 ALA A 13 -3.799 0.897 -6.814 1.00 0.00 H +ATOM 168 HB3 ALA A 13 -3.474 1.149 -8.525 1.00 0.00 H +ATOM 169 N ALA A 14 -1.395 -1.001 -9.751 1.00 0.00 N +ATOM 170 CA ALA A 14 -0.984 -1.670 -10.965 1.00 0.00 C +ATOM 171 C ALA A 14 -0.020 -2.805 -10.698 1.00 0.00 C +ATOM 172 O ALA A 14 -0.158 -3.888 -11.245 1.00 0.00 O +ATOM 173 CB ALA A 14 -0.387 -0.665 -11.905 1.00 0.00 C +ATOM 174 H ALA A 14 -0.769 -0.360 -9.309 1.00 0.00 H +ATOM 175 HA ALA A 14 -1.851 -2.102 -11.421 1.00 0.00 H +ATOM 176 HB1 ALA A 14 0.505 -0.252 -11.516 1.00 0.00 H +ATOM 177 HB2 ALA A 14 -0.119 -1.109 -12.844 1.00 0.00 H +ATOM 178 HB3 ALA A 14 -1.079 0.108 -12.131 1.00 0.00 H +ATOM 179 N ILE A 15 0.899 -2.617 -9.759 1.00 0.00 N +ATOM 180 CA ILE A 15 1.799 -3.622 -9.243 1.00 0.00 C +ATOM 181 C ILE A 15 1.000 -4.734 -8.592 1.00 0.00 C +ATOM 182 O ILE A 15 1.419 -5.879 -8.690 1.00 0.00 O +ATOM 183 CB ILE A 15 2.810 -3.004 -8.290 1.00 0.00 C +ATOM 184 CG1 ILE A 15 3.894 -2.245 -9.033 1.00 0.00 C +ATOM 185 CG2 ILE A 15 3.477 -3.997 -7.375 1.00 0.00 C +ATOM 186 CD1 ILE A 15 4.694 -1.263 -8.199 1.00 0.00 C +ATOM 187 H ILE A 15 0.908 -1.724 -9.300 1.00 0.00 H +ATOM 188 HA ILE A 15 2.350 -4.065 -10.066 1.00 0.00 H +ATOM 189 HB ILE A 15 2.279 -2.330 -7.643 1.00 0.00 H +ATOM 190 HG12 ILE A 15 4.573 -2.966 -9.487 1.00 0.00 H +ATOM 191 HG13 ILE A 15 3.470 -1.652 -9.819 1.00 0.00 H +ATOM 192 HG21 ILE A 15 3.803 -4.707 -7.712 1.00 0.00 H +ATOM 193 HG22 ILE A 15 3.032 -4.273 -6.739 1.00 0.00 H +ATOM 194 HG23 ILE A 15 4.135 -3.685 -6.969 1.00 0.00 H +ATOM 195 HD11 ILE A 15 5.188 -1.655 -7.565 1.00 0.00 H +ATOM 196 HD12 ILE A 15 5.286 -0.783 -8.651 1.00 0.00 H +ATOM 197 HD13 ILE A 15 4.193 -0.660 -7.786 1.00 0.00 H +ATOM 198 N ILE A 16 -0.140 -4.452 -7.969 1.00 0.00 N +ATOM 199 CA ILE A 16 -1.033 -5.445 -7.426 1.00 0.00 C +ATOM 200 C ILE A 16 -1.624 -6.328 -8.501 1.00 0.00 C +ATOM 201 O ILE A 16 -1.438 -7.533 -8.459 1.00 0.00 O +ATOM 202 CB ILE A 16 -2.063 -4.807 -6.505 1.00 0.00 C +ATOM 203 CG1 ILE A 16 -1.351 -4.385 -5.236 1.00 0.00 C +ATOM 204 CG2 ILE A 16 -3.199 -5.751 -6.142 1.00 0.00 C +ATOM 205 CD1 ILE A 16 -2.183 -3.718 -4.164 1.00 0.00 C +ATOM 206 H ILE A 16 -0.374 -3.487 -7.831 1.00 0.00 H +ATOM 207 HA ILE A 16 -0.425 -6.106 -6.832 1.00 0.00 H +ATOM 208 HB ILE A 16 -2.411 -3.921 -7.023 1.00 0.00 H +ATOM 209 HG12 ILE A 16 -0.870 -5.263 -4.805 1.00 0.00 H +ATOM 210 HG13 ILE A 16 -0.582 -3.680 -5.502 1.00 0.00 H +ATOM 211 HG21 ILE A 16 -3.904 -5.234 -5.519 1.00 0.00 H +ATOM 212 HG22 ILE A 16 -3.730 -6.070 -7.021 1.00 0.00 H +ATOM 213 HG23 ILE A 16 -2.810 -6.630 -5.659 1.00 0.00 H +ATOM 214 HD11 ILE A 16 -2.640 -2.844 -4.549 1.00 0.00 H +ATOM 215 HD12 ILE A 16 -2.896 -4.397 -3.760 1.00 0.00 H +ATOM 216 HD13 ILE A 16 -1.538 -3.462 -3.363 1.00 0.00 H +ATOM 217 N LYS A 17 -2.309 -5.729 -9.469 1.00 0.00 N +ATOM 218 CA LYS A 17 -2.844 -6.379 -10.641 1.00 0.00 C +ATOM 219 C LYS A 17 -1.819 -7.261 -11.319 1.00 0.00 C +ATOM 220 O LYS A 17 -2.166 -8.351 -11.721 1.00 0.00 O +ATOM 221 CB LYS A 17 -3.413 -5.327 -11.575 1.00 0.00 C +ATOM 222 CG LYS A 17 -4.107 -5.763 -12.844 1.00 0.00 C +ATOM 223 CD LYS A 17 -5.333 -6.604 -12.679 1.00 0.00 C +ATOM 224 CE LYS A 17 -5.217 -8.029 -12.965 1.00 0.00 C +ATOM 225 NZ LYS A 17 -4.853 -8.290 -14.237 1.00 0.00 N +ATOM 226 H LYS A 17 -2.392 -4.751 -9.355 1.00 0.00 H +ATOM 227 HA LYS A 17 -3.649 -7.026 -10.321 1.00 0.00 H +ATOM 228 HB2 LYS A 17 -4.135 -4.746 -11.001 1.00 0.00 H +ATOM 229 HB3 LYS A 17 -2.626 -4.643 -11.822 1.00 0.00 H +ATOM 230 HG2 LYS A 17 -4.389 -4.866 -13.395 1.00 0.00 H +ATOM 231 HG3 LYS A 17 -3.410 -6.285 -13.468 1.00 0.00 H +ATOM 232 HD2 LYS A 17 -5.699 -6.480 -11.660 1.00 0.00 H +ATOM 233 HD3 LYS A 17 -6.050 -6.271 -13.323 1.00 0.00 H +ATOM 234 HE2 LYS A 17 -4.498 -8.472 -12.276 1.00 0.00 H +ATOM 235 HE3 LYS A 17 -6.118 -8.527 -12.843 1.00 0.00 H +ATOM 236 HZ1 LYS A 17 -4.002 -7.955 -14.390 1.00 0.00 H +ATOM 237 HZ2 LYS A 17 -4.833 -9.217 -14.465 1.00 0.00 H +ATOM 238 HZ3 LYS A 17 -5.417 -7.867 -14.789 1.00 0.00 H +ATOM 239 N ALA A 18 -0.587 -6.802 -11.471 1.00 0.00 N +ATOM 240 CA ALA A 18 0.468 -7.498 -12.160 1.00 0.00 C +ATOM 241 C ALA A 18 1.226 -8.466 -11.280 1.00 0.00 C +ATOM 242 O ALA A 18 1.824 -9.392 -11.764 1.00 0.00 O +ATOM 243 CB ALA A 18 1.376 -6.479 -12.805 1.00 0.00 C +ATOM 244 H ALA A 18 -0.411 -5.875 -11.136 1.00 0.00 H +ATOM 245 HA ALA A 18 0.042 -8.068 -12.970 1.00 0.00 H +ATOM 246 HB1 ALA A 18 0.828 -5.914 -13.510 1.00 0.00 H +ATOM 247 HB2 ALA A 18 1.831 -5.857 -12.080 1.00 0.00 H +ATOM 248 HB3 ALA A 18 2.155 -6.952 -13.337 1.00 0.00 H +ATOM 249 N GLY A 19 1.231 -8.253 -9.981 1.00 0.00 N +ATOM 250 CA GLY A 19 1.942 -8.974 -8.965 1.00 0.00 C +ATOM 251 C GLY A 19 1.351 -10.332 -8.657 1.00 0.00 C +ATOM 252 O GLY A 19 2.077 -11.296 -8.525 1.00 0.00 O +ATOM 253 H GLY A 19 0.772 -7.440 -9.663 1.00 0.00 H +ATOM 254 HA2 GLY A 19 2.969 -9.105 -9.247 1.00 0.00 H +ATOM 255 HA3 GLY A 19 1.955 -8.406 -8.058 1.00 0.00 H +ATOM 256 N GLY A 20 0.032 -10.410 -8.641 1.00 0.00 N +ATOM 257 CA GLY A 20 -0.758 -11.580 -8.343 1.00 0.00 C +ATOM 258 C GLY A 20 -1.034 -11.776 -6.880 1.00 0.00 C +ATOM 259 O GLY A 20 -1.228 -12.871 -6.443 1.00 0.00 O +ATOM 260 H GLY A 20 -0.457 -9.562 -8.810 1.00 0.00 H +ATOM 261 HA2 GLY A 20 -1.682 -11.470 -8.857 1.00 0.00 H +ATOM 262 HA3 GLY A 20 -0.299 -12.469 -8.706 1.00 0.00 H +ATOM 263 N TYR A 21 -1.060 -10.706 -6.104 1.00 0.00 N +ATOM 264 CA TYR A 21 -1.351 -10.683 -4.707 1.00 0.00 C +ATOM 265 C TYR A 21 -2.639 -11.308 -4.328 1.00 0.00 C +ATOM 266 O TYR A 21 -2.768 -11.815 -3.271 1.00 0.00 O +ATOM 267 CB TYR A 21 -1.355 -9.245 -4.241 1.00 0.00 C +ATOM 268 CG TYR A 21 -0.045 -8.618 -3.858 1.00 0.00 C +ATOM 269 CD1 TYR A 21 0.657 -8.974 -2.719 1.00 0.00 C +ATOM 270 CD2 TYR A 21 0.358 -7.518 -4.582 1.00 0.00 C +ATOM 271 CE1 TYR A 21 1.702 -8.158 -2.288 1.00 0.00 C +ATOM 272 CE2 TYR A 21 1.404 -6.693 -4.168 1.00 0.00 C +ATOM 273 CZ TYR A 21 2.084 -7.026 -3.008 1.00 0.00 C +ATOM 274 OH TYR A 21 3.129 -6.268 -2.587 1.00 0.00 O +ATOM 275 H TYR A 21 -0.943 -9.826 -6.513 1.00 0.00 H +ATOM 276 HA TYR A 21 -0.579 -11.195 -4.187 1.00 0.00 H +ATOM 277 HB2 TYR A 21 -1.784 -8.644 -5.043 1.00 0.00 H +ATOM 278 HB3 TYR A 21 -2.028 -9.154 -3.405 1.00 0.00 H +ATOM 279 HD1 TYR A 21 0.390 -9.821 -2.140 1.00 0.00 H +ATOM 280 HD2 TYR A 21 -0.214 -7.297 -5.447 1.00 0.00 H +ATOM 281 HE1 TYR A 21 2.210 -8.345 -1.377 1.00 0.00 H +ATOM 282 HE2 TYR A 21 1.622 -5.786 -4.689 1.00 0.00 H +ATOM 283 HH TYR A 21 3.837 -6.372 -3.190 1.00 0.00 H +HETATM 284 N NH2 A 22 -3.639 -11.278 -5.166 1.00 0.00 N +HETATM 285 HN1 NH2 A 22 -4.485 -11.656 -4.902 1.00 0.00 H +HETATM 286 HN2 NH2 A 22 -3.542 -10.789 -5.982 1.00 0.00 H +TER 287 NH2 A 22 +HETATM 288 C ACE B 23 2.030 -13.663 -5.410 1.00 0.00 C +HETATM 289 O ACE B 23 2.433 -12.545 -5.621 1.00 0.00 O +HETATM 290 CH3 ACE B 23 1.667 -14.605 -6.529 1.00 0.00 C +HETATM 291 H1 ACE B 23 2.163 -15.289 -6.601 1.00 0.00 H +HETATM 292 H2 ACE B 23 1.693 -14.241 -7.304 1.00 0.00 H +HETATM 293 H3 ACE B 23 0.901 -14.898 -6.493 1.00 0.00 H +ATOM 294 N ALA B 24 1.950 -14.153 -4.192 1.00 0.00 N +ATOM 295 CA ALA B 24 2.299 -13.435 -2.996 1.00 0.00 C +ATOM 296 C ALA B 24 3.738 -13.023 -2.868 1.00 0.00 C +ATOM 297 O ALA B 24 4.036 -12.152 -2.081 1.00 0.00 O +ATOM 298 CB ALA B 24 1.866 -14.261 -1.822 1.00 0.00 C +ATOM 299 H ALA B 24 1.602 -15.076 -4.117 1.00 0.00 H +ATOM 300 HA ALA B 24 1.737 -12.531 -2.971 1.00 0.00 H +ATOM 301 HB1 ALA B 24 2.437 -14.828 -1.591 1.00 0.00 H +ATOM 302 HB2 ALA B 24 1.769 -13.816 -1.069 1.00 0.00 H +ATOM 303 HB3 ALA B 24 1.081 -14.698 -1.903 1.00 0.00 H +ATOM 304 N LYS B 25 4.613 -13.474 -3.730 1.00 0.00 N +ATOM 305 CA LYS B 25 5.945 -12.964 -3.881 1.00 0.00 C +ATOM 306 C LYS B 25 6.033 -11.507 -4.294 1.00 0.00 C +ATOM 307 O LYS B 25 7.071 -10.888 -4.112 1.00 0.00 O +ATOM 308 CB LYS B 25 6.700 -13.751 -4.914 1.00 0.00 C +ATOM 309 CG LYS B 25 7.027 -15.162 -4.531 1.00 0.00 C +ATOM 310 CD LYS B 25 7.728 -15.932 -5.564 1.00 0.00 C +ATOM 311 CE LYS B 25 8.019 -17.329 -5.188 1.00 0.00 C +ATOM 312 NZ LYS B 25 7.056 -18.203 -5.367 1.00 0.00 N +ATOM 313 H LYS B 25 4.273 -14.150 -4.373 1.00 0.00 H +ATOM 314 HA LYS B 25 6.459 -13.084 -2.949 1.00 0.00 H +ATOM 315 HB2 LYS B 25 6.153 -13.748 -5.856 1.00 0.00 H +ATOM 316 HB3 LYS B 25 7.604 -13.223 -5.021 1.00 0.00 H +ATOM 317 HG2 LYS B 25 7.606 -15.161 -3.607 1.00 0.00 H +ATOM 318 HG3 LYS B 25 6.151 -15.700 -4.393 1.00 0.00 H +ATOM 319 HD2 LYS B 25 7.153 -15.912 -6.490 1.00 0.00 H +ATOM 320 HD3 LYS B 25 8.630 -15.471 -5.714 1.00 0.00 H +ATOM 321 HE2 LYS B 25 8.902 -17.669 -5.727 1.00 0.00 H +ATOM 322 HE3 LYS B 25 8.215 -17.285 -4.272 1.00 0.00 H +ATOM 323 HZ1 LYS B 25 6.790 -18.222 -6.168 1.00 0.00 H +ATOM 324 HZ2 LYS B 25 7.279 -19.117 -5.202 1.00 0.00 H +ATOM 325 HZ3 LYS B 25 6.414 -17.944 -4.858 1.00 0.00 H +ATOM 326 N ALA B 26 4.940 -10.935 -4.789 1.00 0.00 N +ATOM 327 CA ALA B 26 4.776 -9.532 -5.043 1.00 0.00 C +ATOM 328 C ALA B 26 5.045 -8.634 -3.858 1.00 0.00 C +ATOM 329 O ALA B 26 5.185 -7.429 -3.983 1.00 0.00 O +ATOM 330 CB ALA B 26 3.356 -9.350 -5.537 1.00 0.00 C +ATOM 331 H ALA B 26 4.133 -11.519 -4.879 1.00 0.00 H +ATOM 332 HA ALA B 26 5.455 -9.222 -5.820 1.00 0.00 H +ATOM 333 HB1 ALA B 26 2.648 -9.656 -4.809 1.00 0.00 H +ATOM 334 HB2 ALA B 26 3.138 -8.324 -5.775 1.00 0.00 H +ATOM 335 HB3 ALA B 26 3.154 -9.926 -6.416 1.00 0.00 H +ATOM 336 N ALA B 27 5.131 -9.220 -2.670 1.00 0.00 N +ATOM 337 CA ALA B 27 5.231 -8.624 -1.360 1.00 0.00 C +ATOM 338 C ALA B 27 6.462 -7.754 -1.195 1.00 0.00 C +ATOM 339 O ALA B 27 6.445 -6.593 -1.567 1.00 0.00 O +ATOM 340 CB ALA B 27 5.080 -9.711 -0.314 1.00 0.00 C +ATOM 341 H ALA B 27 5.185 -10.222 -2.713 1.00 0.00 H +ATOM 342 HA ALA B 27 4.389 -7.953 -1.216 1.00 0.00 H +ATOM 343 HB1 ALA B 27 4.080 -10.098 -0.400 1.00 0.00 H +ATOM 344 HB2 ALA B 27 5.770 -10.508 -0.492 1.00 0.00 H +ATOM 345 HB3 ALA B 27 5.213 -9.308 0.663 1.00 0.00 H +ATOM 346 N ALA B 28 7.565 -8.301 -0.694 1.00 0.00 N +ATOM 347 CA ALA B 28 8.795 -7.587 -0.448 1.00 0.00 C +ATOM 348 C ALA B 28 9.588 -7.346 -1.710 1.00 0.00 C +ATOM 349 O ALA B 28 10.801 -7.271 -1.705 1.00 0.00 O +ATOM 350 CB ALA B 28 9.548 -8.345 0.630 1.00 0.00 C +ATOM 351 H ALA B 28 7.525 -9.284 -0.551 1.00 0.00 H +ATOM 352 HA ALA B 28 8.498 -6.618 -0.065 1.00 0.00 H +ATOM 353 HB1 ALA B 28 8.924 -8.463 1.487 1.00 0.00 H +ATOM 354 HB2 ALA B 28 9.888 -9.303 0.298 1.00 0.00 H +ATOM 355 HB3 ALA B 28 10.429 -7.827 0.943 1.00 0.00 H +ATOM 356 N ALA B 29 8.879 -7.158 -2.810 1.00 0.00 N +ATOM 357 CA ALA B 29 9.294 -6.655 -4.099 1.00 0.00 C +ATOM 358 C ALA B 29 8.674 -5.309 -4.407 1.00 0.00 C +ATOM 359 O ALA B 29 9.325 -4.461 -4.980 1.00 0.00 O +ATOM 360 CB ALA B 29 8.958 -7.680 -5.163 1.00 0.00 C +ATOM 361 H ALA B 29 7.917 -7.186 -2.593 1.00 0.00 H +ATOM 362 HA ALA B 29 10.361 -6.482 -4.100 1.00 0.00 H +ATOM 363 HB1 ALA B 29 9.294 -7.975 -5.557 1.00 0.00 H +ATOM 364 HB2 ALA B 29 8.726 -8.161 -5.039 1.00 0.00 H +ATOM 365 HB3 ALA B 29 8.595 -7.649 -5.670 1.00 0.00 H +ATOM 366 N ALA B 30 7.423 -5.110 -4.008 1.00 0.00 N +ATOM 367 CA ALA B 30 6.731 -3.845 -4.081 1.00 0.00 C +ATOM 368 C ALA B 30 6.832 -3.087 -2.776 1.00 0.00 C +ATOM 369 O ALA B 30 7.301 -1.966 -2.729 1.00 0.00 O +ATOM 370 CB ALA B 30 5.282 -4.086 -4.464 1.00 0.00 C +ATOM 371 H ALA B 30 6.951 -5.841 -3.509 1.00 0.00 H +ATOM 372 HA ALA B 30 7.169 -3.221 -4.845 1.00 0.00 H +ATOM 373 HB1 ALA B 30 5.230 -4.664 -5.348 1.00 0.00 H +ATOM 374 HB2 ALA B 30 4.743 -4.571 -3.681 1.00 0.00 H +ATOM 375 HB3 ALA B 30 4.845 -3.128 -4.635 1.00 0.00 H +ATOM 376 N ILE B 31 6.393 -3.701 -1.682 1.00 0.00 N +ATOM 377 CA ILE B 31 6.352 -3.146 -0.349 1.00 0.00 C +ATOM 378 C ILE B 31 7.681 -2.579 0.111 1.00 0.00 C +ATOM 379 O ILE B 31 7.681 -1.618 0.868 1.00 0.00 O +ATOM 380 CB ILE B 31 5.875 -4.186 0.651 1.00 0.00 C +ATOM 381 CG1 ILE B 31 4.559 -4.867 0.317 1.00 0.00 C +ATOM 382 CG2 ILE B 31 5.788 -3.662 2.071 1.00 0.00 C +ATOM 383 CD1 ILE B 31 3.416 -3.928 0.054 1.00 0.00 C +ATOM 384 H ILE B 31 6.085 -4.643 -1.777 1.00 0.00 H +ATOM 385 HA ILE B 31 5.642 -2.328 -0.327 1.00 0.00 H +ATOM 386 HB ILE B 31 6.657 -4.936 0.658 1.00 0.00 H +ATOM 387 HG12 ILE B 31 4.701 -5.499 -0.560 1.00 0.00 H +ATOM 388 HG13 ILE B 31 4.313 -5.512 1.134 1.00 0.00 H +ATOM 389 HG21 ILE B 31 5.225 -2.754 2.106 1.00 0.00 H +ATOM 390 HG22 ILE B 31 5.350 -4.383 2.736 1.00 0.00 H +ATOM 391 HG23 ILE B 31 6.781 -3.483 2.451 1.00 0.00 H +ATOM 392 HD11 ILE B 31 2.633 -4.165 0.203 1.00 0.00 H +ATOM 393 HD12 ILE B 31 3.361 -3.697 -0.698 1.00 0.00 H +ATOM 394 HD13 ILE B 31 3.429 -3.204 0.455 1.00 0.00 H +ATOM 395 N LYS B 32 8.796 -3.123 -0.370 1.00 0.00 N +ATOM 396 CA LYS B 32 10.125 -2.675 -0.044 1.00 0.00 C +ATOM 397 C LYS B 32 10.408 -1.236 -0.436 1.00 0.00 C +ATOM 398 O LYS B 32 10.674 -0.356 0.366 1.00 0.00 O +ATOM 399 CB LYS B 32 11.147 -3.635 -0.635 1.00 0.00 C +ATOM 400 CG LYS B 32 11.218 -3.967 -2.116 1.00 0.00 C +ATOM 401 CD LYS B 32 12.551 -4.449 -2.516 1.00 0.00 C +ATOM 402 CE LYS B 32 12.653 -4.604 -4.001 1.00 0.00 C +ATOM 403 NZ LYS B 32 13.954 -4.871 -4.481 1.00 0.00 N +ATOM 404 H LYS B 32 8.678 -3.939 -0.923 1.00 0.00 H +ATOM 405 HA LYS B 32 10.156 -2.649 1.042 1.00 0.00 H +ATOM 406 HB2 LYS B 32 12.128 -3.249 -0.357 1.00 0.00 H +ATOM 407 HB3 LYS B 32 11.026 -4.579 -0.129 1.00 0.00 H +ATOM 408 HG2 LYS B 32 10.475 -4.734 -2.336 1.00 0.00 H +ATOM 409 HG3 LYS B 32 10.994 -3.170 -2.730 1.00 0.00 H +ATOM 410 HD2 LYS B 32 13.301 -3.733 -2.180 1.00 0.00 H +ATOM 411 HD3 LYS B 32 12.784 -5.321 -2.058 1.00 0.00 H +ATOM 412 HE2 LYS B 32 11.979 -5.396 -4.328 1.00 0.00 H +ATOM 413 HE3 LYS B 32 12.355 -3.726 -4.424 1.00 0.00 H +ATOM 414 HZ1 LYS B 32 14.136 -4.950 -5.195 1.00 0.00 H +ATOM 415 HZ2 LYS B 32 14.167 -5.425 -4.229 1.00 0.00 H +ATOM 416 HZ3 LYS B 32 14.525 -4.412 -4.424 1.00 0.00 H +ATOM 417 N ALA B 33 10.292 -1.030 -1.745 1.00 0.00 N +ATOM 418 CA ALA B 33 10.247 0.264 -2.384 1.00 0.00 C +ATOM 419 C ALA B 33 9.164 1.140 -1.787 1.00 0.00 C +ATOM 420 O ALA B 33 9.431 2.282 -1.431 1.00 0.00 O +ATOM 421 CB ALA B 33 10.027 0.038 -3.870 1.00 0.00 C +ATOM 422 H ALA B 33 10.115 -1.895 -2.217 1.00 0.00 H +ATOM 423 HA ALA B 33 11.212 0.747 -2.258 1.00 0.00 H +ATOM 424 HB1 ALA B 33 9.918 0.953 -4.356 1.00 0.00 H +ATOM 425 HB2 ALA B 33 10.835 -0.488 -4.285 1.00 0.00 H +ATOM 426 HB3 ALA B 33 9.165 -0.531 -4.063 1.00 0.00 H +ATOM 427 N ILE B 34 7.946 0.636 -1.622 1.00 0.00 N +ATOM 428 CA ILE B 34 6.793 1.399 -1.205 1.00 0.00 C +ATOM 429 C ILE B 34 6.942 1.866 0.230 1.00 0.00 C +ATOM 430 O ILE B 34 6.697 3.037 0.483 1.00 0.00 O +ATOM 431 CB ILE B 34 5.492 0.666 -1.472 1.00 0.00 C +ATOM 432 CG1 ILE B 34 5.192 0.600 -2.956 1.00 0.00 C +ATOM 433 CG2 ILE B 34 4.282 1.214 -0.747 1.00 0.00 C +ATOM 434 CD1 ILE B 34 4.760 1.859 -3.669 1.00 0.00 C +ATOM 435 H ILE B 34 7.851 -0.360 -1.702 1.00 0.00 H +ATOM 436 HA ILE B 34 6.780 2.314 -1.792 1.00 0.00 H +ATOM 437 HB ILE B 34 5.612 -0.353 -1.126 1.00 0.00 H +ATOM 438 HG12 ILE B 34 6.079 0.215 -3.458 1.00 0.00 H +ATOM 439 HG13 ILE B 34 4.406 -0.103 -3.098 1.00 0.00 H +ATOM 440 HG21 ILE B 34 4.429 1.062 0.296 1.00 0.00 H +ATOM 441 HG22 ILE B 34 4.136 2.246 -0.941 1.00 0.00 H +ATOM 442 HG23 ILE B 34 3.401 0.672 -1.013 1.00 0.00 H +ATOM 443 HD11 ILE B 34 4.439 2.338 -3.465 1.00 0.00 H +ATOM 444 HD12 ILE B 34 5.074 2.315 -3.968 1.00 0.00 H +ATOM 445 HD13 ILE B 34 4.403 1.866 -4.120 1.00 0.00 H +ATOM 446 N ALA B 35 7.441 1.068 1.169 1.00 0.00 N +ATOM 447 CA ALA B 35 7.641 1.554 2.510 1.00 0.00 C +ATOM 448 C ALA B 35 8.674 2.655 2.644 1.00 0.00 C +ATOM 449 O ALA B 35 8.663 3.429 3.579 1.00 0.00 O +ATOM 450 CB ALA B 35 7.897 0.368 3.430 1.00 0.00 C +ATOM 451 H ALA B 35 7.659 0.122 0.909 1.00 0.00 H +ATOM 452 HA ALA B 35 6.714 2.009 2.841 1.00 0.00 H +ATOM 453 HB1 ALA B 35 7.931 0.689 4.456 1.00 0.00 H +ATOM 454 HB2 ALA B 35 7.116 -0.366 3.309 1.00 0.00 H +ATOM 455 HB3 ALA B 35 8.846 -0.062 3.172 1.00 0.00 H +ATOM 456 N ALA B 36 9.567 2.790 1.671 1.00 0.00 N +ATOM 457 CA ALA B 36 10.549 3.842 1.532 1.00 0.00 C +ATOM 458 C ALA B 36 10.021 5.057 0.796 1.00 0.00 C +ATOM 459 O ALA B 36 10.264 6.185 1.174 1.00 0.00 O +ATOM 460 CB ALA B 36 11.802 3.280 0.889 1.00 0.00 C +ATOM 461 H ALA B 36 9.393 2.198 0.886 1.00 0.00 H +ATOM 462 HA ALA B 36 10.852 4.199 2.507 1.00 0.00 H +ATOM 463 HB1 ALA B 36 12.392 3.165 1.277 1.00 0.00 H +ATOM 464 HB2 ALA B 36 11.832 2.689 0.575 1.00 0.00 H +ATOM 465 HB3 ALA B 36 12.158 3.618 0.379 1.00 0.00 H +ATOM 466 N ILE B 37 9.206 4.825 -0.221 1.00 0.00 N +ATOM 467 CA ILE B 37 8.462 5.796 -0.991 1.00 0.00 C +ATOM 468 C ILE B 37 7.438 6.472 -0.094 1.00 0.00 C +ATOM 469 O ILE B 37 7.196 7.664 -0.227 1.00 0.00 O +ATOM 470 CB ILE B 37 7.832 5.116 -2.198 1.00 0.00 C +ATOM 471 CG1 ILE B 37 8.874 4.802 -3.260 1.00 0.00 C +ATOM 472 CG2 ILE B 37 6.661 5.829 -2.846 1.00 0.00 C +ATOM 473 CD1 ILE B 37 8.524 3.705 -4.254 1.00 0.00 C +ATOM 474 H ILE B 37 9.055 3.852 -0.408 1.00 0.00 H +ATOM 475 HA ILE B 37 9.111 6.599 -1.321 1.00 0.00 H +ATOM 476 HB ILE B 37 7.431 4.172 -1.866 1.00 0.00 H +ATOM 477 HG12 ILE B 37 9.085 5.719 -3.809 1.00 0.00 H +ATOM 478 HG13 ILE B 37 9.800 4.471 -2.806 1.00 0.00 H +ATOM 479 HG21 ILE B 37 6.280 5.193 -3.630 1.00 0.00 H +ATOM 480 HG22 ILE B 37 5.878 6.019 -2.136 1.00 0.00 H +ATOM 481 HG23 ILE B 37 6.946 6.762 -3.282 1.00 0.00 H +ATOM 482 HD11 ILE B 37 8.272 2.804 -3.779 1.00 0.00 H +ATOM 483 HD12 ILE B 37 7.730 4.007 -4.889 1.00 0.00 H +ATOM 484 HD13 ILE B 37 9.354 3.506 -4.883 1.00 0.00 H +ATOM 485 N ILE B 38 6.854 5.756 0.863 1.00 0.00 N +ATOM 486 CA ILE B 38 5.975 6.293 1.873 1.00 0.00 C +ATOM 487 C ILE B 38 6.711 7.259 2.787 1.00 0.00 C +ATOM 488 O ILE B 38 6.275 8.392 2.940 1.00 0.00 O +ATOM 489 CB ILE B 38 5.256 5.190 2.637 1.00 0.00 C +ATOM 490 CG1 ILE B 38 4.201 4.634 1.687 1.00 0.00 C +ATOM 491 CG2 ILE B 38 4.651 5.597 3.974 1.00 0.00 C +ATOM 492 CD1 ILE B 38 3.282 3.574 2.257 1.00 0.00 C +ATOM 493 H ILE B 38 7.033 4.774 0.866 1.00 0.00 H +ATOM 494 HA ILE B 38 5.239 6.886 1.344 1.00 0.00 H +ATOM 495 HB ILE B 38 5.991 4.418 2.837 1.00 0.00 H +ATOM 496 HG12 ILE B 38 3.601 5.460 1.306 1.00 0.00 H +ATOM 497 HG13 ILE B 38 4.714 4.165 0.858 1.00 0.00 H +ATOM 498 HG21 ILE B 38 3.877 6.319 3.841 1.00 0.00 H +ATOM 499 HG22 ILE B 38 4.246 4.760 4.490 1.00 0.00 H +ATOM 500 HG23 ILE B 38 5.401 6.010 4.611 1.00 0.00 H +ATOM 501 HD11 ILE B 38 3.829 2.824 2.771 1.00 0.00 H +ATOM 502 HD12 ILE B 38 2.621 4.072 2.936 1.00 0.00 H +ATOM 503 HD13 ILE B 38 2.676 3.124 1.491 1.00 0.00 H +ATOM 504 N LYS B 39 7.843 6.821 3.334 1.00 0.00 N +ATOM 505 CA LYS B 39 8.685 7.627 4.186 1.00 0.00 C +ATOM 506 C LYS B 39 9.141 8.915 3.527 1.00 0.00 C +ATOM 507 O LYS B 39 9.073 9.975 4.122 1.00 0.00 O +ATOM 508 CB LYS B 39 9.818 6.779 4.736 1.00 0.00 C +ATOM 509 CG LYS B 39 10.708 7.453 5.762 1.00 0.00 C +ATOM 510 CD LYS B 39 10.063 7.811 7.075 1.00 0.00 C +ATOM 511 CE LYS B 39 9.671 6.640 7.921 1.00 0.00 C +ATOM 512 NZ LYS B 39 10.806 5.993 8.462 1.00 0.00 N +ATOM 513 H LYS B 39 8.030 5.840 3.233 1.00 0.00 H +ATOM 514 HA LYS B 39 8.068 7.945 5.018 1.00 0.00 H +ATOM 515 HB2 LYS B 39 9.402 5.872 5.174 1.00 0.00 H +ATOM 516 HB3 LYS B 39 10.434 6.496 3.900 1.00 0.00 H +ATOM 517 HG2 LYS B 39 11.554 6.796 5.963 1.00 0.00 H +ATOM 518 HG3 LYS B 39 11.107 8.356 5.333 1.00 0.00 H +ATOM 519 HD2 LYS B 39 10.759 8.426 7.646 1.00 0.00 H +ATOM 520 HD3 LYS B 39 9.217 8.429 6.874 1.00 0.00 H +ATOM 521 HE2 LYS B 39 9.019 6.974 8.728 1.00 0.00 H +ATOM 522 HE3 LYS B 39 9.122 5.944 7.346 1.00 0.00 H +ATOM 523 HZ1 LYS B 39 11.363 5.617 7.793 1.00 0.00 H +ATOM 524 HZ2 LYS B 39 11.336 6.586 8.989 1.00 0.00 H +ATOM 525 HZ3 LYS B 39 10.526 5.270 9.062 1.00 0.00 H +ATOM 526 N ALA B 40 9.523 8.842 2.258 1.00 0.00 N +ATOM 527 CA ALA B 40 9.891 9.937 1.393 1.00 0.00 C +ATOM 528 C ALA B 40 8.702 10.790 0.998 1.00 0.00 C +ATOM 529 O ALA B 40 8.827 11.990 0.826 1.00 0.00 O +ATOM 530 CB ALA B 40 10.601 9.409 0.161 1.00 0.00 C +ATOM 531 H ALA B 40 9.520 7.911 1.898 1.00 0.00 H +ATOM 532 HA ALA B 40 10.555 10.574 1.959 1.00 0.00 H +ATOM 533 HB1 ALA B 40 11.483 8.869 0.418 1.00 0.00 H +ATOM 534 HB2 ALA B 40 9.945 8.794 -0.423 1.00 0.00 H +ATOM 535 HB3 ALA B 40 10.900 10.230 -0.450 1.00 0.00 H +ATOM 536 N GLY B 41 7.543 10.175 0.891 1.00 0.00 N +ATOM 537 CA GLY B 41 6.290 10.723 0.427 1.00 0.00 C +ATOM 538 C GLY B 41 5.544 11.631 1.385 1.00 0.00 C +ATOM 539 O GLY B 41 4.570 12.265 1.019 1.00 0.00 O +ATOM 540 H GLY B 41 7.560 9.185 0.999 1.00 0.00 H +ATOM 541 HA2 GLY B 41 6.459 11.274 -0.487 1.00 0.00 H +ATOM 542 HA3 GLY B 41 5.608 9.911 0.207 1.00 0.00 H +ATOM 543 N GLY B 42 5.909 11.622 2.656 1.00 0.00 N +ATOM 544 CA GLY B 42 5.321 12.468 3.671 1.00 0.00 C +ATOM 545 C GLY B 42 3.921 12.107 4.067 1.00 0.00 C +ATOM 546 O GLY B 42 3.195 12.917 4.600 1.00 0.00 O +ATOM 547 H GLY B 42 6.666 11.028 2.885 1.00 0.00 H +ATOM 548 HA2 GLY B 42 5.935 12.433 4.537 1.00 0.00 H +ATOM 549 HA3 GLY B 42 5.351 13.495 3.387 1.00 0.00 H +ATOM 550 N TYR B 43 3.477 10.883 3.796 1.00 0.00 N +ATOM 551 CA TYR B 43 2.221 10.292 4.202 1.00 0.00 C +ATOM 552 C TYR B 43 2.027 10.262 5.704 1.00 0.00 C +ATOM 553 O TYR B 43 0.929 10.418 6.162 1.00 0.00 O +ATOM 554 CB TYR B 43 2.289 8.883 3.634 1.00 0.00 C +ATOM 555 CG TYR B 43 1.805 8.659 2.231 1.00 0.00 C +ATOM 556 CD1 TYR B 43 0.503 8.917 1.825 1.00 0.00 C +ATOM 557 CD2 TYR B 43 2.651 7.983 1.361 1.00 0.00 C +ATOM 558 CE1 TYR B 43 0.047 8.478 0.581 1.00 0.00 C +ATOM 559 CE2 TYR B 43 2.201 7.487 0.137 1.00 0.00 C +ATOM 560 CZ TYR B 43 0.891 7.763 -0.273 1.00 0.00 C +ATOM 561 OH TYR B 43 0.455 7.324 -1.479 1.00 0.00 O +ATOM 562 H TYR B 43 4.086 10.244 3.331 1.00 0.00 H +ATOM 563 HA TYR B 43 1.375 10.832 3.802 1.00 0.00 H +ATOM 564 HB2 TYR B 43 3.332 8.569 3.677 1.00 0.00 H +ATOM 565 HB3 TYR B 43 1.740 8.186 4.259 1.00 0.00 H +ATOM 566 HD1 TYR B 43 -0.161 9.431 2.485 1.00 0.00 H +ATOM 567 HD2 TYR B 43 3.663 7.807 1.656 1.00 0.00 H +ATOM 568 HE1 TYR B 43 -0.955 8.681 0.273 1.00 0.00 H +ATOM 569 HE2 TYR B 43 2.861 6.899 -0.470 1.00 0.00 H +ATOM 570 HH TYR B 43 1.036 7.625 -2.126 1.00 0.00 H +HETATM 571 N NH2 B 44 3.041 10.071 6.512 1.00 0.00 N +HETATM 572 HN1 NH2 B 44 2.895 10.064 7.500 1.00 0.00 H +HETATM 573 HN2 NH2 B 44 3.936 9.941 6.116 1.00 0.00 H +TER 574 NH2 B 44 +HETATM 575 C ACE C 45 -8.166 11.140 -3.865 1.00 0.00 C +HETATM 576 O ACE C 45 -8.412 10.342 -2.983 1.00 0.00 O +HETATM 577 CH3 ACE C 45 -9.113 11.289 -5.019 1.00 0.00 C +HETATM 578 H1 ACE C 45 -9.372 11.209 -5.236 1.00 0.00 H +HETATM 579 H2 ACE C 45 -9.411 11.387 -5.266 1.00 0.00 H +HETATM 580 H3 ACE C 45 -9.241 11.335 -5.339 1.00 0.00 H +ATOM 581 N ALA C 46 -7.098 11.909 -3.901 1.00 0.00 N +ATOM 582 CA ALA C 46 -5.945 11.799 -3.041 1.00 0.00 C +ATOM 583 C ALA C 46 -6.227 11.905 -1.560 1.00 0.00 C +ATOM 584 O ALA C 46 -5.410 11.446 -0.778 1.00 0.00 O +ATOM 585 CB ALA C 46 -4.996 12.873 -3.511 1.00 0.00 C +ATOM 586 H ALA C 46 -6.994 12.517 -4.678 1.00 0.00 H +ATOM 587 HA ALA C 46 -5.532 10.817 -3.189 1.00 0.00 H +ATOM 588 HB1 ALA C 46 -5.416 13.842 -3.355 1.00 0.00 H +ATOM 589 HB2 ALA C 46 -4.087 12.808 -2.957 1.00 0.00 H +ATOM 590 HB3 ALA C 46 -4.754 12.745 -4.542 1.00 0.00 H +ATOM 591 N LYS C 47 -7.363 12.436 -1.130 1.00 0.00 N +ATOM 592 CA LYS C 47 -7.788 12.456 0.247 1.00 0.00 C +ATOM 593 C LYS C 47 -8.062 11.102 0.869 1.00 0.00 C +ATOM 594 O LYS C 47 -8.136 10.999 2.065 1.00 0.00 O +ATOM 595 CB LYS C 47 -9.033 13.311 0.392 1.00 0.00 C +ATOM 596 CG LYS C 47 -8.753 14.786 0.295 1.00 0.00 C +ATOM 597 CD LYS C 47 -9.891 15.609 0.707 1.00 0.00 C +ATOM 598 CE LYS C 47 -9.558 17.015 0.605 1.00 0.00 C +ATOM 599 NZ LYS C 47 -10.525 17.881 1.075 1.00 0.00 N +ATOM 600 H LYS C 47 -7.895 12.852 -1.859 1.00 0.00 H +ATOM 601 HA LYS C 47 -6.977 12.880 0.825 1.00 0.00 H +ATOM 602 HB2 LYS C 47 -9.775 13.023 -0.353 1.00 0.00 H +ATOM 603 HB3 LYS C 47 -9.421 13.123 1.375 1.00 0.00 H +ATOM 604 HG2 LYS C 47 -7.900 15.020 0.932 1.00 0.00 H +ATOM 605 HG3 LYS C 47 -8.465 15.062 -0.679 1.00 0.00 H +ATOM 606 HD2 LYS C 47 -10.752 15.390 0.075 1.00 0.00 H +ATOM 607 HD3 LYS C 47 -10.157 15.377 1.630 1.00 0.00 H +ATOM 608 HE2 LYS C 47 -8.627 17.196 1.142 1.00 0.00 H +ATOM 609 HE3 LYS C 47 -9.413 17.239 -0.318 1.00 0.00 H +ATOM 610 HZ1 LYS C 47 -11.326 17.830 0.658 1.00 0.00 H +ATOM 611 HZ2 LYS C 47 -10.683 17.689 1.935 1.00 0.00 H +ATOM 612 HZ3 LYS C 47 -10.261 18.775 1.049 1.00 0.00 H +ATOM 613 N ALA C 48 -8.172 10.054 0.064 1.00 0.00 N +ATOM 614 CA ALA C 48 -8.178 8.674 0.460 1.00 0.00 C +ATOM 615 C ALA C 48 -6.936 8.219 1.198 1.00 0.00 C +ATOM 616 O ALA C 48 -6.887 7.085 1.638 1.00 0.00 O +ATOM 617 CB ALA C 48 -8.407 7.856 -0.800 1.00 0.00 C +ATOM 618 H ALA C 48 -8.173 10.281 -0.909 1.00 0.00 H +ATOM 619 HA ALA C 48 -8.982 8.560 1.167 1.00 0.00 H +ATOM 620 HB1 ALA C 48 -7.683 8.125 -1.534 1.00 0.00 H +ATOM 621 HB2 ALA C 48 -8.318 6.799 -0.637 1.00 0.00 H +ATOM 622 HB3 ALA C 48 -9.346 8.092 -1.250 1.00 0.00 H +ATOM 623 N ALA C 49 -5.946 9.089 1.322 1.00 0.00 N +ATOM 624 CA ALA C 49 -4.603 8.781 1.745 1.00 0.00 C +ATOM 625 C ALA C 49 -4.439 8.511 3.229 1.00 0.00 C +ATOM 626 O ALA C 49 -4.191 7.394 3.655 1.00 0.00 O +ATOM 627 CB ALA C 49 -3.659 9.855 1.231 1.00 0.00 C +ATOM 628 H ALA C 49 -6.154 10.043 1.129 1.00 0.00 H +ATOM 629 HA ALA C 49 -4.309 7.849 1.286 1.00 0.00 H +ATOM 630 HB1 ALA C 49 -3.665 9.741 0.167 1.00 0.00 H +ATOM 631 HB2 ALA C 49 -3.960 10.844 1.527 1.00 0.00 H +ATOM 632 HB3 ALA C 49 -2.655 9.685 1.582 1.00 0.00 H +ATOM 633 N ALA C 50 -4.552 9.545 4.055 1.00 0.00 N +ATOM 634 CA ALA C 50 -4.224 9.565 5.460 1.00 0.00 C +ATOM 635 C ALA C 50 -5.159 8.799 6.369 1.00 0.00 C +ATOM 636 O ALA C 50 -4.889 8.663 7.549 1.00 0.00 O +ATOM 637 CB ALA C 50 -3.987 10.980 5.928 1.00 0.00 C +ATOM 638 H ALA C 50 -4.778 10.434 3.654 1.00 0.00 H +ATOM 639 HA ALA C 50 -3.290 9.033 5.499 1.00 0.00 H +ATOM 640 HB1 ALA C 50 -3.561 10.991 6.901 1.00 0.00 H +ATOM 641 HB2 ALA C 50 -3.329 11.516 5.290 1.00 0.00 H +ATOM 642 HB3 ALA C 50 -4.895 11.535 5.947 1.00 0.00 H +ATOM 643 N ALA C 51 -6.221 8.205 5.833 1.00 0.00 N +ATOM 644 CA ALA C 51 -6.927 7.134 6.482 1.00 0.00 C +ATOM 645 C ALA C 51 -6.255 5.816 6.187 1.00 0.00 C +ATOM 646 O ALA C 51 -5.901 5.110 7.089 1.00 0.00 O +ATOM 647 CB ALA C 51 -8.380 7.166 6.087 1.00 0.00 C +ATOM 648 H ALA C 51 -6.370 8.376 4.863 1.00 0.00 H +ATOM 649 HA ALA C 51 -6.880 7.246 7.550 1.00 0.00 H +ATOM 650 HB1 ALA C 51 -8.482 7.100 5.039 1.00 0.00 H +ATOM 651 HB2 ALA C 51 -8.911 6.364 6.533 1.00 0.00 H +ATOM 652 HB3 ALA C 51 -8.804 8.092 6.387 1.00 0.00 H +ATOM 653 N ALA C 52 -6.066 5.458 4.925 1.00 0.00 N +ATOM 654 CA ALA C 52 -5.572 4.186 4.460 1.00 0.00 C +ATOM 655 C ALA C 52 -4.168 3.868 4.938 1.00 0.00 C +ATOM 656 O ALA C 52 -3.951 2.981 5.750 1.00 0.00 O +ATOM 657 CB ALA C 52 -5.614 4.192 2.947 1.00 0.00 C +ATOM 658 H ALA C 52 -6.249 6.123 4.218 1.00 0.00 H +ATOM 659 HA ALA C 52 -6.222 3.407 4.834 1.00 0.00 H +ATOM 660 HB1 ALA C 52 -4.920 4.906 2.572 1.00 0.00 H +ATOM 661 HB2 ALA C 52 -5.351 3.223 2.567 1.00 0.00 H +ATOM 662 HB3 ALA C 52 -6.602 4.463 2.614 1.00 0.00 H +ATOM 663 N ILE C 53 -3.173 4.585 4.438 1.00 0.00 N +ATOM 664 CA ILE C 53 -1.781 4.227 4.563 1.00 0.00 C +ATOM 665 C ILE C 53 -1.290 4.319 5.997 1.00 0.00 C +ATOM 666 O ILE C 53 -0.282 3.738 6.366 1.00 0.00 O +ATOM 667 CB ILE C 53 -0.887 4.942 3.565 1.00 0.00 C +ATOM 668 CG1 ILE C 53 -0.185 6.170 4.117 1.00 0.00 C +ATOM 669 CG2 ILE C 53 -1.534 5.346 2.250 1.00 0.00 C +ATOM 670 CD1 ILE C 53 -1.128 7.243 4.619 1.00 0.00 C +ATOM 671 H ILE C 53 -3.349 5.411 3.894 1.00 0.00 H +ATOM 672 HA ILE C 53 -1.725 3.187 4.281 1.00 0.00 H +ATOM 673 HB ILE C 53 -0.106 4.263 3.263 1.00 0.00 H +ATOM 674 HG12 ILE C 53 0.481 5.869 4.926 1.00 0.00 H +ATOM 675 HG13 ILE C 53 0.421 6.600 3.330 1.00 0.00 H +ATOM 676 HG21 ILE C 53 -2.291 6.092 2.402 1.00 0.00 H +ATOM 677 HG22 ILE C 53 -0.793 5.769 1.620 1.00 0.00 H +ATOM 678 HG23 ILE C 53 -1.998 4.504 1.784 1.00 0.00 H +ATOM 679 HD11 ILE C 53 -1.466 7.870 3.839 1.00 0.00 H +ATOM 680 HD12 ILE C 53 -1.987 6.809 5.071 1.00 0.00 H +ATOM 681 HD13 ILE C 53 -0.598 7.816 5.318 1.00 0.00 H +ATOM 682 N LYS C 54 -2.026 5.051 6.818 1.00 0.00 N +ATOM 683 CA LYS C 54 -1.710 5.453 8.169 1.00 0.00 C +ATOM 684 C LYS C 54 -1.948 4.300 9.129 1.00 0.00 C +ATOM 685 O LYS C 54 -1.136 4.002 9.975 1.00 0.00 O +ATOM 686 CB LYS C 54 -2.576 6.680 8.384 1.00 0.00 C +ATOM 687 CG LYS C 54 -2.092 7.762 9.323 1.00 0.00 C +ATOM 688 CD LYS C 54 -2.077 7.361 10.691 1.00 0.00 C +ATOM 689 CE LYS C 54 -1.690 8.471 11.619 1.00 0.00 C +ATOM 690 NZ LYS C 54 -2.649 9.492 11.832 1.00 0.00 N +ATOM 691 H LYS C 54 -2.844 5.461 6.422 1.00 0.00 H +ATOM 692 HA LYS C 54 -0.663 5.710 8.213 1.00 0.00 H +ATOM 693 HB2 LYS C 54 -2.698 7.148 7.407 1.00 0.00 H +ATOM 694 HB3 LYS C 54 -3.568 6.387 8.659 1.00 0.00 H +ATOM 695 HG2 LYS C 54 -1.085 8.066 9.035 1.00 0.00 H +ATOM 696 HG3 LYS C 54 -2.716 8.590 9.186 1.00 0.00 H +ATOM 697 HD2 LYS C 54 -3.052 6.966 10.976 1.00 0.00 H +ATOM 698 HD3 LYS C 54 -1.386 6.613 10.750 1.00 0.00 H +ATOM 699 HE2 LYS C 54 -1.443 8.036 12.587 1.00 0.00 H +ATOM 700 HE3 LYS C 54 -0.838 8.888 11.257 1.00 0.00 H +ATOM 701 HZ1 LYS C 54 -2.801 9.976 11.043 1.00 0.00 H +ATOM 702 HZ2 LYS C 54 -3.492 9.158 12.097 1.00 0.00 H +ATOM 703 HZ3 LYS C 54 -2.369 10.142 12.497 1.00 0.00 H +ATOM 704 N ALA C 55 -3.033 3.564 8.920 1.00 0.00 N +ATOM 705 CA ALA C 55 -3.217 2.242 9.472 1.00 0.00 C +ATOM 706 C ALA C 55 -2.226 1.232 8.931 1.00 0.00 C +ATOM 707 O ALA C 55 -1.686 0.418 9.668 1.00 0.00 O +ATOM 708 CB ALA C 55 -4.631 1.803 9.168 1.00 0.00 C +ATOM 709 H ALA C 55 -3.646 3.821 8.175 1.00 0.00 H +ATOM 710 HA ALA C 55 -3.119 2.270 10.548 1.00 0.00 H +ATOM 711 HB1 ALA C 55 -5.311 2.529 9.535 1.00 0.00 H +ATOM 712 HB2 ALA C 55 -4.806 1.732 8.132 1.00 0.00 H +ATOM 713 HB3 ALA C 55 -4.860 0.871 9.627 1.00 0.00 H +ATOM 714 N ILE C 56 -1.952 1.293 7.630 1.00 0.00 N +ATOM 715 CA ILE C 56 -1.266 0.233 6.929 1.00 0.00 C +ATOM 716 C ILE C 56 0.231 0.286 7.170 1.00 0.00 C +ATOM 717 O ILE C 56 0.826 -0.774 7.318 1.00 0.00 O +ATOM 718 CB ILE C 56 -1.700 0.176 5.474 1.00 0.00 C +ATOM 719 CG1 ILE C 56 -3.151 -0.257 5.432 1.00 0.00 C +ATOM 720 CG2 ILE C 56 -0.839 -0.741 4.641 1.00 0.00 C +ATOM 721 CD1 ILE C 56 -3.800 -0.065 4.089 1.00 0.00 C +ATOM 722 H ILE C 56 -2.321 2.062 7.108 1.00 0.00 H +ATOM 723 HA ILE C 56 -1.533 -0.718 7.372 1.00 0.00 H +ATOM 724 HB ILE C 56 -1.605 1.168 5.083 1.00 0.00 H +ATOM 725 HG12 ILE C 56 -3.222 -1.304 5.724 1.00 0.00 H +ATOM 726 HG13 ILE C 56 -3.710 0.321 6.129 1.00 0.00 H +ATOM 727 HG21 ILE C 56 0.180 -0.402 4.643 1.00 0.00 H +ATOM 728 HG22 ILE C 56 -0.868 -1.717 5.039 1.00 0.00 H +ATOM 729 HG23 ILE C 56 -1.183 -0.787 3.627 1.00 0.00 H +ATOM 730 HD11 ILE C 56 -3.640 -0.777 3.461 1.00 0.00 H +ATOM 731 HD12 ILE C 56 -4.719 -0.050 4.193 1.00 0.00 H +ATOM 732 HD13 ILE C 56 -3.603 0.742 3.646 1.00 0.00 H +ATOM 733 N ALA C 57 0.856 1.427 7.457 1.00 0.00 N +ATOM 734 CA ALA C 57 2.212 1.510 7.942 1.00 0.00 C +ATOM 735 C ALA C 57 2.437 0.749 9.235 1.00 0.00 C +ATOM 736 O ALA C 57 3.506 0.193 9.444 1.00 0.00 O +ATOM 737 CB ALA C 57 2.633 2.965 8.048 1.00 0.00 C +ATOM 738 H ALA C 57 0.306 2.266 7.392 1.00 0.00 H +ATOM 739 HA ALA C 57 2.853 1.047 7.204 1.00 0.00 H +ATOM 740 HB1 ALA C 57 3.653 3.039 8.358 1.00 0.00 H +ATOM 741 HB2 ALA C 57 2.541 3.413 7.083 1.00 0.00 H +ATOM 742 HB3 ALA C 57 1.990 3.499 8.705 1.00 0.00 H +ATOM 743 N ALA C 58 1.424 0.610 10.085 1.00 0.00 N +ATOM 744 CA ALA C 58 1.444 -0.179 11.296 1.00 0.00 C +ATOM 745 C ALA C 58 1.200 -1.651 11.048 1.00 0.00 C +ATOM 746 O ALA C 58 1.885 -2.498 11.597 1.00 0.00 O +ATOM 747 CB ALA C 58 0.498 0.422 12.301 1.00 0.00 C +ATOM 748 H ALA C 58 0.549 0.888 9.688 1.00 0.00 H +ATOM 749 HA ALA C 58 2.435 -0.120 11.719 1.00 0.00 H +ATOM 750 HB1 ALA C 58 0.709 1.355 12.474 1.00 0.00 H +ATOM 751 HB2 ALA C 58 -0.443 0.429 12.029 1.00 0.00 H +ATOM 752 HB3 ALA C 58 0.542 -0.069 13.141 1.00 0.00 H +ATOM 753 N ILE C 59 0.277 -1.964 10.143 1.00 0.00 N +ATOM 754 CA ILE C 59 -0.054 -3.293 9.680 1.00 0.00 C +ATOM 755 C ILE C 59 1.087 -3.896 8.884 1.00 0.00 C +ATOM 756 O ILE C 59 1.282 -5.100 8.908 1.00 0.00 O +ATOM 757 CB ILE C 59 -1.356 -3.256 8.895 1.00 0.00 C +ATOM 758 CG1 ILE C 59 -2.539 -2.898 9.769 1.00 0.00 C +ATOM 759 CG2 ILE C 59 -1.625 -4.524 8.106 1.00 0.00 C +ATOM 760 CD1 ILE C 59 -3.701 -2.220 9.070 1.00 0.00 C +ATOM 761 H ILE C 59 -0.180 -1.167 9.757 1.00 0.00 H +ATOM 762 HA ILE C 59 -0.222 -3.919 10.546 1.00 0.00 H +ATOM 763 HB ILE C 59 -1.234 -2.477 8.158 1.00 0.00 H +ATOM 764 HG12 ILE C 59 -2.894 -3.803 10.263 1.00 0.00 H +ATOM 765 HG13 ILE C 59 -2.244 -2.184 10.529 1.00 0.00 H +ATOM 766 HG21 ILE C 59 -0.912 -4.650 7.340 1.00 0.00 H +ATOM 767 HG22 ILE C 59 -1.611 -5.373 8.738 1.00 0.00 H +ATOM 768 HG23 ILE C 59 -2.566 -4.458 7.649 1.00 0.00 H +ATOM 769 HD11 ILE C 59 -3.408 -1.265 8.665 1.00 0.00 H +ATOM 770 HD12 ILE C 59 -4.077 -2.856 8.299 1.00 0.00 H +ATOM 771 HD13 ILE C 59 -4.488 -2.055 9.774 1.00 0.00 H +ATOM 772 N ILE C 60 1.919 -3.099 8.225 1.00 0.00 N +ATOM 773 CA ILE C 60 3.125 -3.547 7.564 1.00 0.00 C +ATOM 774 C ILE C 60 4.076 -4.151 8.575 1.00 0.00 C +ATOM 775 O ILE C 60 4.529 -5.277 8.418 1.00 0.00 O +ATOM 776 CB ILE C 60 3.696 -2.422 6.712 1.00 0.00 C +ATOM 777 CG1 ILE C 60 2.875 -2.395 5.434 1.00 0.00 C +ATOM 778 CG2 ILE C 60 5.183 -2.521 6.417 1.00 0.00 C +ATOM 779 CD1 ILE C 60 3.279 -1.405 4.360 1.00 0.00 C +ATOM 780 H ILE C 60 1.641 -2.143 8.117 1.00 0.00 H +ATOM 781 HA ILE C 60 2.824 -4.382 6.940 1.00 0.00 H +ATOM 782 HB ILE C 60 3.533 -1.490 7.244 1.00 0.00 H +ATOM 783 HG12 ILE C 60 2.870 -3.395 4.999 1.00 0.00 H +ATOM 784 HG13 ILE C 60 1.868 -2.146 5.753 1.00 0.00 H +ATOM 785 HG21 ILE C 60 5.398 -3.421 5.883 1.00 0.00 H +ATOM 786 HG22 ILE C 60 5.546 -1.714 5.821 1.00 0.00 H +ATOM 787 HG23 ILE C 60 5.727 -2.506 7.343 1.00 0.00 H +ATOM 788 HD11 ILE C 60 4.242 -1.728 3.989 1.00 0.00 H +ATOM 789 HD12 ILE C 60 2.558 -1.429 3.564 1.00 0.00 H +ATOM 790 HD13 ILE C 60 3.382 -0.434 4.815 1.00 0.00 H +ATOM 791 N LYS C 61 4.375 -3.399 9.631 1.00 0.00 N +ATOM 792 CA LYS C 61 5.274 -3.764 10.701 1.00 0.00 C +ATOM 793 C LYS C 61 4.776 -4.977 11.458 1.00 0.00 C +ATOM 794 O LYS C 61 5.537 -5.889 11.754 1.00 0.00 O +ATOM 795 CB LYS C 61 5.562 -2.570 11.592 1.00 0.00 C +ATOM 796 CG LYS C 61 6.819 -2.769 12.392 1.00 0.00 C +ATOM 797 CD LYS C 61 7.347 -1.487 12.985 1.00 0.00 C +ATOM 798 CE LYS C 61 6.554 -0.913 14.067 1.00 0.00 C +ATOM 799 NZ LYS C 61 7.087 0.278 14.594 1.00 0.00 N +ATOM 800 H LYS C 61 3.992 -2.487 9.630 1.00 0.00 H +ATOM 801 HA LYS C 61 6.207 -4.060 10.233 1.00 0.00 H +ATOM 802 HB2 LYS C 61 5.669 -1.679 10.973 1.00 0.00 H +ATOM 803 HB3 LYS C 61 4.733 -2.378 12.247 1.00 0.00 H +ATOM 804 HG2 LYS C 61 6.635 -3.494 13.184 1.00 0.00 H +ATOM 805 HG3 LYS C 61 7.583 -3.149 11.761 1.00 0.00 H +ATOM 806 HD2 LYS C 61 8.348 -1.686 13.370 1.00 0.00 H +ATOM 807 HD3 LYS C 61 7.466 -0.786 12.271 1.00 0.00 H +ATOM 808 HE2 LYS C 61 5.541 -0.724 13.712 1.00 0.00 H +ATOM 809 HE3 LYS C 61 6.504 -1.598 14.783 1.00 0.00 H +ATOM 810 HZ1 LYS C 61 7.353 0.563 14.380 1.00 0.00 H +ATOM 811 HZ2 LYS C 61 6.926 0.763 14.899 1.00 0.00 H +ATOM 812 HZ3 LYS C 61 7.408 0.344 14.968 1.00 0.00 H +ATOM 813 N ALA C 62 3.476 -5.030 11.726 1.00 0.00 N +ATOM 814 CA ALA C 62 2.793 -6.132 12.367 1.00 0.00 C +ATOM 815 C ALA C 62 2.586 -7.332 11.466 1.00 0.00 C +ATOM 816 O ALA C 62 2.518 -8.417 11.910 1.00 0.00 O +ATOM 817 CB ALA C 62 1.482 -5.612 12.934 1.00 0.00 C +ATOM 818 H ALA C 62 2.947 -4.257 11.360 1.00 0.00 H +ATOM 819 HA ALA C 62 3.390 -6.432 13.220 1.00 0.00 H +ATOM 820 HB1 ALA C 62 1.666 -4.790 13.602 1.00 0.00 H +ATOM 821 HB2 ALA C 62 0.860 -5.299 12.120 1.00 0.00 H +ATOM 822 HB3 ALA C 62 0.967 -6.385 13.479 1.00 0.00 H +ATOM 823 N GLY C 63 2.579 -7.151 10.179 1.00 0.00 N +ATOM 824 CA GLY C 63 2.593 -8.128 9.117 1.00 0.00 C +ATOM 825 C GLY C 63 3.950 -8.775 8.932 1.00 0.00 C +ATOM 826 O GLY C 63 4.002 -9.935 8.660 1.00 0.00 O +ATOM 827 H GLY C 63 2.578 -6.204 9.913 1.00 0.00 H +ATOM 828 HA2 GLY C 63 1.861 -8.891 9.342 1.00 0.00 H +ATOM 829 HA3 GLY C 63 2.320 -7.668 8.170 1.00 0.00 H +ATOM 830 N GLY C 64 5.039 -8.070 9.150 1.00 0.00 N +ATOM 831 CA GLY C 64 6.372 -8.617 9.053 1.00 0.00 C +ATOM 832 C GLY C 64 6.940 -8.557 7.650 1.00 0.00 C +ATOM 833 O GLY C 64 7.809 -9.321 7.282 1.00 0.00 O +ATOM 834 H GLY C 64 4.951 -7.119 9.377 1.00 0.00 H +ATOM 835 HA2 GLY C 64 7.005 -8.027 9.691 1.00 0.00 H +ATOM 836 HA3 GLY C 64 6.371 -9.645 9.376 1.00 0.00 H +ATOM 837 N TYR C 65 6.472 -7.623 6.831 1.00 0.00 N +ATOM 838 CA TYR C 65 6.920 -7.379 5.485 1.00 0.00 C +ATOM 839 C TYR C 65 8.381 -7.042 5.313 1.00 0.00 C +ATOM 840 O TYR C 65 8.925 -7.145 4.263 1.00 0.00 O +ATOM 841 CB TYR C 65 6.034 -6.268 4.949 1.00 0.00 C +ATOM 842 CG TYR C 65 4.724 -6.637 4.309 1.00 0.00 C +ATOM 843 CD1 TYR C 65 4.616 -7.471 3.206 1.00 0.00 C +ATOM 844 CD2 TYR C 65 3.601 -5.962 4.752 1.00 0.00 C +ATOM 845 CE1 TYR C 65 3.391 -7.604 2.545 1.00 0.00 C +ATOM 846 CE2 TYR C 65 2.383 -6.060 4.075 1.00 0.00 C +ATOM 847 CZ TYR C 65 2.278 -6.858 2.933 1.00 0.00 C +ATOM 848 OH TYR C 65 1.087 -6.940 2.279 1.00 0.00 O +ATOM 849 H TYR C 65 5.811 -6.967 7.196 1.00 0.00 H +ATOM 850 HA TYR C 65 6.735 -8.273 4.908 1.00 0.00 H +ATOM 851 HB2 TYR C 65 5.812 -5.602 5.783 1.00 0.00 H +ATOM 852 HB3 TYR C 65 6.587 -5.681 4.241 1.00 0.00 H +ATOM 853 HD1 TYR C 65 5.453 -8.021 2.851 1.00 0.00 H +ATOM 854 HD2 TYR C 65 3.726 -5.286 5.565 1.00 0.00 H +ATOM 855 HE1 TYR C 65 3.307 -8.268 1.718 1.00 0.00 H +ATOM 856 HE2 TYR C 65 1.543 -5.482 4.409 1.00 0.00 H +ATOM 857 HH TYR C 65 0.461 -7.346 2.871 1.00 0.00 H +HETATM 858 N NH2 C 66 9.054 -6.595 6.329 1.00 0.00 N +HETATM 859 HN1 NH2 C 66 10.004 -6.401 6.217 1.00 0.00 H +HETATM 860 HN2 NH2 C 66 8.624 -6.491 7.202 1.00 0.00 H +TER 861 NH2 C 66 +HETATM 862 C ACE D 67 4.457 -11.924 4.141 1.00 0.00 C +HETATM 863 O ACE D 67 3.842 -11.356 3.314 1.00 0.00 O +HETATM 864 CH3 ACE D 67 5.437 -11.177 4.951 1.00 0.00 C +HETATM 865 H1 ACE D 67 5.633 -11.063 5.191 1.00 0.00 H +HETATM 866 H2 ACE D 67 5.727 -11.004 5.018 1.00 0.00 H +HETATM 867 H3 ACE D 67 5.614 -10.897 5.135 1.00 0.00 H +ATOM 868 N ALA D 68 4.284 -13.176 4.388 1.00 0.00 N +ATOM 869 CA ALA D 68 3.445 -14.063 3.644 1.00 0.00 C +ATOM 870 C ALA D 68 1.970 -13.846 3.834 1.00 0.00 C +ATOM 871 O ALA D 68 1.235 -13.824 2.886 1.00 0.00 O +ATOM 872 CB ALA D 68 3.809 -15.455 4.023 1.00 0.00 C +ATOM 873 H ALA D 68 4.862 -13.513 5.099 1.00 0.00 H +ATOM 874 HA ALA D 68 3.661 -13.984 2.600 1.00 0.00 H +ATOM 875 HB1 ALA D 68 3.498 -15.647 5.013 1.00 0.00 H +ATOM 876 HB2 ALA D 68 3.301 -16.125 3.388 1.00 0.00 H +ATOM 877 HB3 ALA D 68 4.852 -15.641 3.931 1.00 0.00 H +ATOM 878 N LYS D 69 1.542 -13.724 5.067 1.00 0.00 N +ATOM 879 CA LYS D 69 0.206 -13.509 5.547 1.00 0.00 C +ATOM 880 C LYS D 69 -0.242 -12.081 5.396 1.00 0.00 C +ATOM 881 O LYS D 69 -1.314 -11.800 4.894 1.00 0.00 O +ATOM 882 CB LYS D 69 0.168 -13.856 7.015 1.00 0.00 C +ATOM 883 CG LYS D 69 -1.195 -13.883 7.646 1.00 0.00 C +ATOM 884 CD LYS D 69 -1.196 -14.251 9.083 1.00 0.00 C +ATOM 885 CE LYS D 69 -2.531 -14.251 9.696 1.00 0.00 C +ATOM 886 NZ LYS D 69 -2.546 -14.638 11.033 1.00 0.00 N +ATOM 887 H LYS D 69 2.247 -13.739 5.745 1.00 0.00 H +ATOM 888 HA LYS D 69 -0.505 -14.111 5.006 1.00 0.00 H +ATOM 889 HB2 LYS D 69 0.630 -14.833 7.155 1.00 0.00 H +ATOM 890 HB3 LYS D 69 0.786 -13.141 7.510 1.00 0.00 H +ATOM 891 HG2 LYS D 69 -1.664 -12.906 7.526 1.00 0.00 H +ATOM 892 HG3 LYS D 69 -1.778 -14.588 7.137 1.00 0.00 H +ATOM 893 HD2 LYS D 69 -0.754 -15.241 9.196 1.00 0.00 H +ATOM 894 HD3 LYS D 69 -0.607 -13.602 9.589 1.00 0.00 H +ATOM 895 HE2 LYS D 69 -2.968 -13.257 9.608 1.00 0.00 H +ATOM 896 HE3 LYS D 69 -3.083 -14.869 9.181 1.00 0.00 H +ATOM 897 HZ1 LYS D 69 -2.142 -14.762 11.228 1.00 0.00 H +ATOM 898 HZ2 LYS D 69 -2.688 -14.420 11.510 1.00 0.00 H +ATOM 899 HZ3 LYS D 69 -2.790 -15.034 11.358 1.00 0.00 H +ATOM 900 N ALA D 70 0.685 -11.199 5.742 1.00 0.00 N +ATOM 901 CA ALA D 70 0.629 -9.783 5.481 1.00 0.00 C +ATOM 902 C ALA D 70 0.228 -9.505 4.045 1.00 0.00 C +ATOM 903 O ALA D 70 -0.514 -8.577 3.758 1.00 0.00 O +ATOM 904 CB ALA D 70 1.999 -9.214 5.777 1.00 0.00 C +ATOM 905 H ALA D 70 1.492 -11.563 6.198 1.00 0.00 H +ATOM 906 HA ALA D 70 -0.090 -9.335 6.144 1.00 0.00 H +ATOM 907 HB1 ALA D 70 2.060 -8.272 5.734 1.00 0.00 H +ATOM 908 HB2 ALA D 70 2.303 -9.430 6.633 1.00 0.00 H +ATOM 909 HB3 ALA D 70 2.707 -9.543 5.246 1.00 0.00 H +ATOM 910 N ALA D 71 0.657 -10.362 3.123 1.00 0.00 N +ATOM 911 CA ALA D 71 0.488 -10.229 1.695 1.00 0.00 C +ATOM 912 C ALA D 71 -0.848 -10.715 1.171 1.00 0.00 C +ATOM 913 O ALA D 71 -1.099 -10.628 -0.024 1.00 0.00 O +ATOM 914 CB ALA D 71 1.688 -10.852 1.004 1.00 0.00 C +ATOM 915 H ALA D 71 1.089 -11.162 3.541 1.00 0.00 H +ATOM 916 HA ALA D 71 0.500 -9.166 1.489 1.00 0.00 H +ATOM 917 HB1 ALA D 71 1.596 -10.754 -0.046 1.00 0.00 H +ATOM 918 HB2 ALA D 71 2.584 -10.340 1.302 1.00 0.00 H +ATOM 919 HB3 ALA D 71 1.786 -11.892 1.235 1.00 0.00 H +ATOM 920 N ALA D 72 -1.758 -11.097 2.054 1.00 0.00 N +ATOM 921 CA ALA D 72 -3.177 -10.969 1.817 1.00 0.00 C +ATOM 922 C ALA D 72 -3.803 -9.904 2.697 1.00 0.00 C +ATOM 923 O ALA D 72 -4.375 -8.960 2.168 1.00 0.00 O +ATOM 924 CB ALA D 72 -3.857 -12.320 1.946 1.00 0.00 C +ATOM 925 H ALA D 72 -1.500 -11.198 3.011 1.00 0.00 H +ATOM 926 HA ALA D 72 -3.334 -10.625 0.803 1.00 0.00 H +ATOM 927 HB1 ALA D 72 -4.923 -12.234 1.785 1.00 0.00 H +ATOM 928 HB2 ALA D 72 -3.425 -12.986 1.222 1.00 0.00 H +ATOM 929 HB3 ALA D 72 -3.682 -12.736 2.927 1.00 0.00 H +ATOM 930 N ALA D 73 -3.671 -10.010 4.016 1.00 0.00 N +ATOM 931 CA ALA D 73 -4.332 -9.230 5.029 1.00 0.00 C +ATOM 932 C ALA D 73 -4.208 -7.731 4.830 1.00 0.00 C +ATOM 933 O ALA D 73 -5.180 -7.014 5.018 1.00 0.00 O +ATOM 934 CB ALA D 73 -3.801 -9.660 6.381 1.00 0.00 C +ATOM 935 H ALA D 73 -3.116 -10.782 4.329 1.00 0.00 H +ATOM 936 HA ALA D 73 -5.387 -9.445 4.992 1.00 0.00 H +ATOM 937 HB1 ALA D 73 -4.000 -10.706 6.531 1.00 0.00 H +ATOM 938 HB2 ALA D 73 -2.738 -9.495 6.467 1.00 0.00 H +ATOM 939 HB3 ALA D 73 -4.328 -9.073 7.114 1.00 0.00 H +ATOM 940 N ALA D 74 -3.047 -7.233 4.428 1.00 0.00 N +ATOM 941 CA ALA D 74 -2.824 -5.819 4.249 1.00 0.00 C +ATOM 942 C ALA D 74 -3.279 -5.315 2.893 1.00 0.00 C +ATOM 943 O ALA D 74 -3.842 -4.248 2.725 1.00 0.00 O +ATOM 944 CB ALA D 74 -1.356 -5.527 4.476 1.00 0.00 C +ATOM 945 H ALA D 74 -2.331 -7.888 4.172 1.00 0.00 H +ATOM 946 HA ALA D 74 -3.408 -5.306 5.003 1.00 0.00 H +ATOM 947 HB1 ALA D 74 -0.786 -5.829 3.618 1.00 0.00 H +ATOM 948 HB2 ALA D 74 -1.206 -4.473 4.626 1.00 0.00 H +ATOM 949 HB3 ALA D 74 -0.996 -6.028 5.343 1.00 0.00 H +ATOM 950 N ILE D 75 -3.078 -6.160 1.885 1.00 0.00 N +ATOM 951 CA ILE D 75 -3.515 -5.908 0.530 1.00 0.00 C +ATOM 952 C ILE D 75 -5.028 -5.886 0.437 1.00 0.00 C +ATOM 953 O ILE D 75 -5.614 -5.028 -0.205 1.00 0.00 O +ATOM 954 CB ILE D 75 -2.988 -6.993 -0.398 1.00 0.00 C +ATOM 955 CG1 ILE D 75 -1.479 -7.182 -0.331 1.00 0.00 C +ATOM 956 CG2 ILE D 75 -3.449 -6.734 -1.818 1.00 0.00 C +ATOM 957 CD1 ILE D 75 -0.679 -5.928 -0.562 1.00 0.00 C +ATOM 958 H ILE D 75 -2.663 -7.044 2.104 1.00 0.00 H +ATOM 959 HA ILE D 75 -3.138 -4.945 0.203 1.00 0.00 H +ATOM 960 HB ILE D 75 -3.478 -7.915 -0.103 1.00 0.00 H +ATOM 961 HG12 ILE D 75 -1.224 -7.581 0.651 1.00 0.00 H +ATOM 962 HG13 ILE D 75 -1.171 -7.919 -1.052 1.00 0.00 H +ATOM 963 HG21 ILE D 75 -4.372 -6.855 -1.875 1.00 0.00 H +ATOM 964 HG22 ILE D 75 -3.285 -5.895 -2.127 1.00 0.00 H +ATOM 965 HG23 ILE D 75 -3.086 -7.355 -2.401 1.00 0.00 H +ATOM 966 HD11 ILE D 75 0.153 -5.964 -0.483 1.00 0.00 H +ATOM 967 HD12 ILE D 75 -0.729 -5.580 -1.281 1.00 0.00 H +ATOM 968 HD13 ILE D 75 -0.872 -5.305 -0.075 1.00 0.00 H +ATOM 969 N LYS D 76 -5.688 -6.828 1.107 1.00 0.00 N +ATOM 970 CA LYS D 76 -7.124 -6.982 1.101 1.00 0.00 C +ATOM 971 C LYS D 76 -7.827 -5.763 1.676 1.00 0.00 C +ATOM 972 O LYS D 76 -8.879 -5.379 1.178 1.00 0.00 O +ATOM 973 CB LYS D 76 -7.477 -8.227 1.894 1.00 0.00 C +ATOM 974 CG LYS D 76 -7.439 -9.468 1.019 1.00 0.00 C +ATOM 975 CD LYS D 76 -7.647 -10.735 1.812 1.00 0.00 C +ATOM 976 CE LYS D 76 -9.002 -10.785 2.448 1.00 0.00 C +ATOM 977 NZ LYS D 76 -9.189 -12.009 3.175 1.00 0.00 N +ATOM 978 H LYS D 76 -5.116 -7.508 1.575 1.00 0.00 H +ATOM 979 HA LYS D 76 -7.442 -7.037 0.065 1.00 0.00 H +ATOM 980 HB2 LYS D 76 -6.788 -8.344 2.731 1.00 0.00 H +ATOM 981 HB3 LYS D 76 -8.473 -8.105 2.301 1.00 0.00 H +ATOM 982 HG2 LYS D 76 -8.207 -9.390 0.250 1.00 0.00 H +ATOM 983 HG3 LYS D 76 -6.486 -9.527 0.511 1.00 0.00 H +ATOM 984 HD2 LYS D 76 -7.528 -11.594 1.150 1.00 0.00 H +ATOM 985 HD3 LYS D 76 -6.898 -10.830 2.568 1.00 0.00 H +ATOM 986 HE2 LYS D 76 -9.123 -9.937 3.122 1.00 0.00 H +ATOM 987 HE3 LYS D 76 -9.738 -10.691 1.693 1.00 0.00 H +ATOM 988 HZ1 LYS D 76 -8.453 -12.186 3.769 1.00 0.00 H +ATOM 989 HZ2 LYS D 76 -10.002 -11.998 3.713 1.00 0.00 H +ATOM 990 HZ3 LYS D 76 -9.217 -12.773 2.562 1.00 0.00 H +ATOM 991 N ALA D 77 -7.221 -5.124 2.672 1.00 0.00 N +ATOM 992 CA ALA D 77 -7.574 -3.799 3.126 1.00 0.00 C +ATOM 993 C ALA D 77 -7.389 -2.812 1.987 1.00 0.00 C +ATOM 994 O ALA D 77 -8.356 -2.214 1.530 1.00 0.00 O +ATOM 995 CB ALA D 77 -6.771 -3.475 4.371 1.00 0.00 C +ATOM 996 H ALA D 77 -6.464 -5.597 3.121 1.00 0.00 H +ATOM 997 HA ALA D 77 -8.630 -3.781 3.344 1.00 0.00 H +ATOM 998 HB1 ALA D 77 -6.918 -3.718 5.020 1.00 0.00 H +ATOM 999 HB2 ALA D 77 -6.755 -2.858 4.580 1.00 0.00 H +ATOM 1000 HB3 ALA D 77 -6.119 -3.585 4.427 1.00 0.00 H +ATOM 1001 N ILE D 78 -6.182 -2.661 1.448 1.00 0.00 N +ATOM 1002 CA ILE D 78 -5.825 -1.618 0.512 1.00 0.00 C +ATOM 1003 C ILE D 78 -6.629 -1.716 -0.770 1.00 0.00 C +ATOM 1004 O ILE D 78 -7.244 -0.734 -1.164 1.00 0.00 O +ATOM 1005 CB ILE D 78 -4.321 -1.449 0.373 1.00 0.00 C +ATOM 1006 CG1 ILE D 78 -4.033 0.043 0.368 1.00 0.00 C +ATOM 1007 CG2 ILE D 78 -3.753 -2.133 -0.861 1.00 0.00 C +ATOM 1008 CD1 ILE D 78 -2.594 0.442 0.270 1.00 0.00 C +ATOM 1009 H ILE D 78 -5.489 -3.357 1.653 1.00 0.00 H +ATOM 1010 HA ILE D 78 -6.252 -0.721 0.952 1.00 0.00 H +ATOM 1011 HB ILE D 78 -3.848 -1.881 1.247 1.00 0.00 H +ATOM 1012 HG12 ILE D 78 -4.582 0.511 -0.449 1.00 0.00 H +ATOM 1013 HG13 ILE D 78 -4.420 0.403 1.295 1.00 0.00 H +ATOM 1014 HG21 ILE D 78 -4.029 -1.624 -1.758 1.00 0.00 H +ATOM 1015 HG22 ILE D 78 -2.690 -2.191 -0.807 1.00 0.00 H +ATOM 1016 HG23 ILE D 78 -4.126 -3.130 -0.921 1.00 0.00 H +ATOM 1017 HD11 ILE D 78 -2.020 -0.032 0.108 1.00 0.00 H +ATOM 1018 HD12 ILE D 78 -2.354 0.697 0.863 1.00 0.00 H +ATOM 1019 HD13 ILE D 78 -2.362 0.958 -0.189 1.00 0.00 H +ATOM 1020 N ALA D 79 -6.781 -2.897 -1.361 1.00 0.00 N +ATOM 1021 CA ALA D 79 -7.483 -3.000 -2.621 1.00 0.00 C +ATOM 1022 C ALA D 79 -8.972 -2.745 -2.534 1.00 0.00 C +ATOM 1023 O ALA D 79 -9.600 -2.517 -3.542 1.00 0.00 O +ATOM 1024 CB ALA D 79 -7.168 -4.353 -3.227 1.00 0.00 C +ATOM 1025 H ALA D 79 -6.369 -3.664 -0.866 1.00 0.00 H +ATOM 1026 HA ALA D 79 -7.084 -2.219 -3.254 1.00 0.00 H +ATOM 1027 HB1 ALA D 79 -7.498 -5.119 -2.575 1.00 0.00 H +ATOM 1028 HB2 ALA D 79 -7.660 -4.431 -4.164 1.00 0.00 H +ATOM 1029 HB3 ALA D 79 -6.127 -4.446 -3.420 1.00 0.00 H +ATOM 1030 N ALA D 80 -9.555 -2.791 -1.348 1.00 0.00 N +ATOM 1031 CA ALA D 80 -10.914 -2.395 -1.076 1.00 0.00 C +ATOM 1032 C ALA D 80 -10.992 -0.913 -0.781 1.00 0.00 C +ATOM 1033 O ALA D 80 -11.819 -0.208 -1.288 1.00 0.00 O +ATOM 1034 CB ALA D 80 -11.468 -3.242 0.050 1.00 0.00 C +ATOM 1035 H ALA D 80 -8.924 -2.930 -0.583 1.00 0.00 H +ATOM 1036 HA ALA D 80 -11.516 -2.550 -1.962 1.00 0.00 H +ATOM 1037 HB1 ALA D 80 -12.467 -2.969 0.272 1.00 0.00 H +ATOM 1038 HB2 ALA D 80 -11.429 -4.269 -0.203 1.00 0.00 H +ATOM 1039 HB3 ALA D 80 -10.899 -3.096 0.930 1.00 0.00 H +ATOM 1040 N ILE D 81 -10.068 -0.415 0.025 1.00 0.00 N +ATOM 1041 CA ILE D 81 -9.925 0.964 0.432 1.00 0.00 C +ATOM 1042 C ILE D 81 -9.600 1.852 -0.756 1.00 0.00 C +ATOM 1043 O ILE D 81 -10.088 2.972 -0.822 1.00 0.00 O +ATOM 1044 CB ILE D 81 -8.913 1.057 1.559 1.00 0.00 C +ATOM 1045 CG1 ILE D 81 -9.456 0.458 2.845 1.00 0.00 C +ATOM 1046 CG2 ILE D 81 -8.534 2.505 1.836 1.00 0.00 C +ATOM 1047 CD1 ILE D 81 -8.406 0.092 3.874 1.00 0.00 C +ATOM 1048 H ILE D 81 -9.354 -1.047 0.323 1.00 0.00 H +ATOM 1049 HA ILE D 81 -10.878 1.302 0.826 1.00 0.00 H +ATOM 1050 HB ILE D 81 -8.015 0.534 1.260 1.00 0.00 H +ATOM 1051 HG12 ILE D 81 -10.159 1.164 3.287 1.00 0.00 H +ATOM 1052 HG13 ILE D 81 -9.998 -0.451 2.636 1.00 0.00 H +ATOM 1053 HG21 ILE D 81 -7.943 2.617 2.722 1.00 0.00 H +ATOM 1054 HG22 ILE D 81 -7.988 2.933 1.012 1.00 0.00 H +ATOM 1055 HG23 ILE D 81 -9.416 3.099 1.956 1.00 0.00 H +ATOM 1056 HD11 ILE D 81 -8.197 0.473 4.320 1.00 0.00 H +ATOM 1057 HD12 ILE D 81 -8.461 -0.360 4.262 1.00 0.00 H +ATOM 1058 HD13 ILE D 81 -7.756 -0.068 3.816 1.00 0.00 H +ATOM 1059 N ILE D 82 -8.850 1.381 -1.750 1.00 0.00 N +ATOM 1060 CA ILE D 82 -8.517 2.097 -2.958 1.00 0.00 C +ATOM 1061 C ILE D 82 -9.767 2.426 -3.751 1.00 0.00 C +ATOM 1062 O ILE D 82 -9.967 3.571 -4.130 1.00 0.00 O +ATOM 1063 CB ILE D 82 -7.508 1.307 -3.774 1.00 0.00 C +ATOM 1064 CG1 ILE D 82 -6.142 1.379 -3.106 1.00 0.00 C +ATOM 1065 CG2 ILE D 82 -7.365 1.798 -5.205 1.00 0.00 C +ATOM 1066 CD1 ILE D 82 -5.069 0.493 -3.689 1.00 0.00 C +ATOM 1067 H ILE D 82 -8.438 0.479 -1.622 1.00 0.00 H +ATOM 1068 HA ILE D 82 -8.073 3.055 -2.702 1.00 0.00 H +ATOM 1069 HB ILE D 82 -7.878 0.286 -3.779 1.00 0.00 H +ATOM 1070 HG12 ILE D 82 -5.798 2.413 -3.145 1.00 0.00 H +ATOM 1071 HG13 ILE D 82 -6.230 1.112 -2.067 1.00 0.00 H +ATOM 1072 HG21 ILE D 82 -6.705 1.199 -5.754 1.00 0.00 H +ATOM 1073 HG22 ILE D 82 -8.254 1.745 -5.725 1.00 0.00 H +ATOM 1074 HG23 ILE D 82 -6.989 2.766 -5.222 1.00 0.00 H +ATOM 1075 HD11 ILE D 82 -5.475 -0.467 -3.927 1.00 0.00 H +ATOM 1076 HD12 ILE D 82 -4.703 0.993 -4.565 1.00 0.00 H +ATOM 1077 HD13 ILE D 82 -4.241 0.418 -3.003 1.00 0.00 H +ATOM 1078 N LYS D 83 -10.614 1.426 -3.943 1.00 0.00 N +ATOM 1079 CA LYS D 83 -11.906 1.505 -4.572 1.00 0.00 C +ATOM 1080 C LYS D 83 -12.883 2.351 -3.782 1.00 0.00 C +ATOM 1081 O LYS D 83 -13.585 3.146 -4.375 1.00 0.00 O +ATOM 1082 CB LYS D 83 -12.422 0.095 -4.787 1.00 0.00 C +ATOM 1083 CG LYS D 83 -11.806 -0.519 -6.025 1.00 0.00 C +ATOM 1084 CD LYS D 83 -12.512 -1.724 -6.494 1.00 0.00 C +ATOM 1085 CE LYS D 83 -12.395 -2.878 -5.835 1.00 0.00 C +ATOM 1086 NZ LYS D 83 -13.167 -3.952 -6.219 1.00 0.00 N +ATOM 1087 H LYS D 83 -10.311 0.534 -3.607 1.00 0.00 H +ATOM 1088 HA LYS D 83 -11.817 1.971 -5.544 1.00 0.00 H +ATOM 1089 HB2 LYS D 83 -12.208 -0.523 -3.915 1.00 0.00 H +ATOM 1090 HB3 LYS D 83 -13.495 0.140 -4.914 1.00 0.00 H +ATOM 1091 HG2 LYS D 83 -11.798 0.224 -6.823 1.00 0.00 H +ATOM 1092 HG3 LYS D 83 -10.806 -0.771 -5.829 1.00 0.00 H +ATOM 1093 HD2 LYS D 83 -13.571 -1.467 -6.500 1.00 0.00 H +ATOM 1094 HD3 LYS D 83 -12.333 -1.979 -7.343 1.00 0.00 H +ATOM 1095 HE2 LYS D 83 -11.357 -3.204 -5.896 1.00 0.00 H +ATOM 1096 HE3 LYS D 83 -12.526 -2.569 -4.973 1.00 0.00 H +ATOM 1097 HZ1 LYS D 83 -13.076 -4.249 -6.994 1.00 0.00 H +ATOM 1098 HZ2 LYS D 83 -13.049 -4.697 -5.796 1.00 0.00 H +ATOM 1099 HZ3 LYS D 83 -13.947 -3.726 -6.106 1.00 0.00 H +ATOM 1100 N ALA D 84 -12.991 2.173 -2.478 1.00 0.00 N +ATOM 1101 CA ALA D 84 -13.955 2.793 -1.608 1.00 0.00 C +ATOM 1102 C ALA D 84 -13.624 4.233 -1.286 1.00 0.00 C +ATOM 1103 O ALA D 84 -14.473 5.090 -1.278 1.00 0.00 O +ATOM 1104 CB ALA D 84 -14.075 1.986 -0.349 1.00 0.00 C +ATOM 1105 H ALA D 84 -12.365 1.492 -2.114 1.00 0.00 H +ATOM 1106 HA ALA D 84 -14.915 2.768 -2.088 1.00 0.00 H +ATOM 1107 HB1 ALA D 84 -14.406 0.998 -0.556 1.00 0.00 H +ATOM 1108 HB2 ALA D 84 -13.158 1.907 0.171 1.00 0.00 H +ATOM 1109 HB3 ALA D 84 -14.784 2.424 0.277 1.00 0.00 H +ATOM 1110 N GLY D 85 -12.340 4.488 -1.087 1.00 0.00 N +ATOM 1111 CA GLY D 85 -11.746 5.798 -0.986 1.00 0.00 C +ATOM 1112 C GLY D 85 -11.768 6.559 -2.295 1.00 0.00 C +ATOM 1113 O GLY D 85 -11.937 7.759 -2.317 1.00 0.00 O +ATOM 1114 H GLY D 85 -11.744 3.698 -1.143 1.00 0.00 H +ATOM 1115 HA2 GLY D 85 -12.267 6.373 -0.242 1.00 0.00 H +ATOM 1116 HA3 GLY D 85 -10.719 5.738 -0.673 1.00 0.00 H +ATOM 1117 N GLY D 86 -11.621 5.870 -3.411 1.00 0.00 N +ATOM 1118 CA GLY D 86 -11.644 6.394 -4.753 1.00 0.00 C +ATOM 1119 C GLY D 86 -10.388 7.155 -5.107 1.00 0.00 C +ATOM 1120 O GLY D 86 -10.503 8.287 -5.517 1.00 0.00 O +ATOM 1121 H GLY D 86 -11.430 4.915 -3.300 1.00 0.00 H +ATOM 1122 HA2 GLY D 86 -11.754 5.584 -5.459 1.00 0.00 H +ATOM 1123 HA3 GLY D 86 -12.497 7.041 -4.881 1.00 0.00 H +ATOM 1124 N TYR D 87 -9.209 6.580 -4.916 1.00 0.00 N +ATOM 1125 CA TYR D 87 -7.951 7.160 -5.322 1.00 0.00 C +ATOM 1126 C TYR D 87 -7.918 7.450 -6.801 1.00 0.00 C +ATOM 1127 O TYR D 87 -8.558 6.805 -7.593 1.00 0.00 O +ATOM 1128 CB TYR D 87 -6.814 6.237 -4.921 1.00 0.00 C +ATOM 1129 CG TYR D 87 -6.321 6.232 -3.496 1.00 0.00 C +ATOM 1130 CD1 TYR D 87 -5.626 7.288 -2.908 1.00 0.00 C +ATOM 1131 CD2 TYR D 87 -6.392 5.016 -2.833 1.00 0.00 C +ATOM 1132 CE1 TYR D 87 -5.087 7.124 -1.631 1.00 0.00 C +ATOM 1133 CE2 TYR D 87 -5.863 4.826 -1.554 1.00 0.00 C +ATOM 1134 CZ TYR D 87 -5.210 5.906 -0.949 1.00 0.00 C +ATOM 1135 OH TYR D 87 -4.798 5.779 0.340 1.00 0.00 O +ATOM 1136 H TYR D 87 -9.212 5.630 -4.635 1.00 0.00 H +ATOM 1137 HA TYR D 87 -7.778 8.058 -4.754 1.00 0.00 H +ATOM 1138 HB2 TYR D 87 -7.134 5.222 -5.160 1.00 0.00 H +ATOM 1139 HB3 TYR D 87 -5.934 6.422 -5.507 1.00 0.00 H +ATOM 1140 HD1 TYR D 87 -5.520 8.253 -3.364 1.00 0.00 H +ATOM 1141 HD2 TYR D 87 -6.831 4.210 -3.382 1.00 0.00 H +ATOM 1142 HE1 TYR D 87 -4.617 7.956 -1.147 1.00 0.00 H +ATOM 1143 HE2 TYR D 87 -5.930 3.876 -1.062 1.00 0.00 H +ATOM 1144 HH TYR D 87 -5.514 6.029 0.894 1.00 0.00 H +HETATM 1145 N NH2 D 88 -7.184 8.441 -7.239 1.00 0.00 N +HETATM 1146 HN1 NH2 D 88 -7.198 8.620 -8.191 1.00 0.00 H +HETATM 1147 HN2 NH2 D 88 -6.630 8.951 -6.623 1.00 0.00 H +TER 1148 NH2 D 88 +ENDMDL +MODEL 3 +HETATM 1 C ACE A 1 1.175 13.812 1.621 1.00 0.00 C +HETATM 2 O ACE A 1 1.726 12.942 0.995 1.00 0.00 O +HETATM 3 CH3 ACE A 1 1.968 14.642 2.587 1.00 0.00 C +HETATM 4 H1 ACE A 1 2.463 14.946 2.476 1.00 0.00 H +HETATM 5 H2 ACE A 1 1.846 15.151 2.953 1.00 0.00 H +HETATM 6 H3 ACE A 1 2.171 14.382 3.005 1.00 0.00 H +ATOM 7 N ALA A 2 -0.120 14.031 1.536 1.00 0.00 N +ATOM 8 CA ALA A 2 -1.010 13.195 0.774 1.00 0.00 C +ATOM 9 C ALA A 2 -0.730 13.183 -0.707 1.00 0.00 C +ATOM 10 O ALA A 2 -1.134 12.255 -1.374 1.00 0.00 O +ATOM 11 CB ALA A 2 -2.446 13.604 1.033 1.00 0.00 C +ATOM 12 H ALA A 2 -0.490 14.797 2.042 1.00 0.00 H +ATOM 13 HA ALA A 2 -0.914 12.176 1.122 1.00 0.00 H +ATOM 14 HB1 ALA A 2 -3.119 13.001 0.475 1.00 0.00 H +ATOM 15 HB2 ALA A 2 -2.674 13.501 2.068 1.00 0.00 H +ATOM 16 HB3 ALA A 2 -2.599 14.626 0.780 1.00 0.00 H +ATOM 17 N LYS A 3 0.019 14.130 -1.251 1.00 0.00 N +ATOM 18 CA LYS A 3 0.467 14.176 -2.619 1.00 0.00 C +ATOM 19 C LYS A 3 1.339 13.001 -3.012 1.00 0.00 C +ATOM 20 O LYS A 3 1.451 12.713 -4.194 1.00 0.00 O +ATOM 21 CB LYS A 3 1.254 15.438 -2.930 1.00 0.00 C +ATOM 22 CG LYS A 3 0.529 16.719 -2.689 1.00 0.00 C +ATOM 23 CD LYS A 3 1.301 17.933 -3.073 1.00 0.00 C +ATOM 24 CE LYS A 3 1.417 18.124 -4.434 1.00 0.00 C +ATOM 25 NZ LYS A 3 2.346 19.093 -4.794 1.00 0.00 N +ATOM 26 H LYS A 3 0.247 14.874 -0.633 1.00 0.00 H +ATOM 27 HA LYS A 3 -0.387 14.139 -3.278 1.00 0.00 H +ATOM 28 HB2 LYS A 3 2.165 15.440 -2.333 1.00 0.00 H +ATOM 29 HB3 LYS A 3 1.545 15.377 -3.947 1.00 0.00 H +ATOM 30 HG2 LYS A 3 -0.410 16.706 -3.242 1.00 0.00 H +ATOM 31 HG3 LYS A 3 0.297 16.778 -1.694 1.00 0.00 H +ATOM 32 HD2 LYS A 3 0.824 18.808 -2.632 1.00 0.00 H +ATOM 33 HD3 LYS A 3 2.204 17.872 -2.694 1.00 0.00 H +ATOM 34 HE2 LYS A 3 1.655 17.176 -4.914 1.00 0.00 H +ATOM 35 HE3 LYS A 3 0.590 18.470 -4.796 1.00 0.00 H +ATOM 36 HZ1 LYS A 3 2.229 19.950 -4.450 1.00 0.00 H +ATOM 37 HZ2 LYS A 3 3.117 18.799 -4.549 1.00 0.00 H +ATOM 38 HZ3 LYS A 3 2.367 19.216 -5.666 1.00 0.00 H +ATOM 39 N ALA A 4 1.878 12.259 -2.049 1.00 0.00 N +ATOM 40 CA ALA A 4 2.512 10.972 -2.197 1.00 0.00 C +ATOM 41 C ALA A 4 1.632 9.919 -2.842 1.00 0.00 C +ATOM 42 O ALA A 4 2.098 8.830 -3.151 1.00 0.00 O +ATOM 43 CB ALA A 4 3.013 10.535 -0.832 1.00 0.00 C +ATOM 44 H ALA A 4 1.756 12.563 -1.107 1.00 0.00 H +ATOM 45 HA ALA A 4 3.358 11.099 -2.853 1.00 0.00 H +ATOM 46 HB1 ALA A 4 2.186 10.328 -0.184 1.00 0.00 H +ATOM 47 HB2 ALA A 4 3.573 9.621 -0.888 1.00 0.00 H +ATOM 48 HB3 ALA A 4 3.646 11.266 -0.373 1.00 0.00 H +ATOM 49 N ALA A 5 0.336 10.169 -2.996 1.00 0.00 N +ATOM 50 CA ALA A 5 -0.674 9.204 -3.354 1.00 0.00 C +ATOM 51 C ALA A 5 -0.473 8.604 -4.734 1.00 0.00 C +ATOM 52 O ALA A 5 0.165 7.574 -4.884 1.00 0.00 O +ATOM 53 CB ALA A 5 -2.051 9.779 -3.063 1.00 0.00 C +ATOM 54 H ALA A 5 0.096 11.132 -2.878 1.00 0.00 H +ATOM 55 HA ALA A 5 -0.578 8.359 -2.679 1.00 0.00 H +ATOM 56 HB1 ALA A 5 -2.196 10.709 -3.596 1.00 0.00 H +ATOM 57 HB2 ALA A 5 -2.825 9.090 -3.361 1.00 0.00 H +ATOM 58 HB3 ALA A 5 -2.131 9.937 -1.995 1.00 0.00 H +ATOM 59 N ALA A 6 -0.983 9.221 -5.797 1.00 0.00 N +ATOM 60 CA ALA A 6 -1.080 8.616 -7.097 1.00 0.00 C +ATOM 61 C ALA A 6 0.241 8.390 -7.804 1.00 0.00 C +ATOM 62 O ALA A 6 0.237 7.952 -8.936 1.00 0.00 O +ATOM 63 CB ALA A 6 -2.059 9.390 -7.954 1.00 0.00 C +ATOM 64 H ALA A 6 -1.410 10.111 -5.634 1.00 0.00 H +ATOM 65 HA ALA A 6 -1.498 7.636 -6.917 1.00 0.00 H +ATOM 66 HB1 ALA A 6 -1.707 10.397 -8.071 1.00 0.00 H +ATOM 67 HB2 ALA A 6 -2.158 8.911 -8.916 1.00 0.00 H +ATOM 68 HB3 ALA A 6 -3.034 9.390 -7.507 1.00 0.00 H +ATOM 69 N ALA A 7 1.386 8.641 -7.185 1.00 0.00 N +ATOM 70 CA ALA A 7 2.691 8.185 -7.605 1.00 0.00 C +ATOM 71 C ALA A 7 3.047 6.854 -6.975 1.00 0.00 C +ATOM 72 O ALA A 7 3.498 5.976 -7.628 1.00 0.00 O +ATOM 73 CB ALA A 7 3.716 9.243 -7.251 1.00 0.00 C +ATOM 74 H ALA A 7 1.282 8.988 -6.269 1.00 0.00 H +ATOM 75 HA ALA A 7 2.688 8.065 -8.686 1.00 0.00 H +ATOM 76 HB1 ALA A 7 3.480 10.126 -7.787 1.00 0.00 H +ATOM 77 HB2 ALA A 7 3.721 9.430 -6.197 1.00 0.00 H +ATOM 78 HB3 ALA A 7 4.688 8.929 -7.508 1.00 0.00 H +ATOM 79 N ALA A 8 2.823 6.641 -5.710 1.00 0.00 N +ATOM 80 CA ALA A 8 3.214 5.447 -4.995 1.00 0.00 C +ATOM 81 C ALA A 8 2.093 4.428 -5.013 1.00 0.00 C +ATOM 82 O ALA A 8 2.373 3.258 -5.181 1.00 0.00 O +ATOM 83 CB ALA A 8 3.569 5.820 -3.571 1.00 0.00 C +ATOM 84 H ALA A 8 2.309 7.325 -5.210 1.00 0.00 H +ATOM 85 HA ALA A 8 4.073 4.995 -5.481 1.00 0.00 H +ATOM 86 HB1 ALA A 8 4.076 5.941 -3.351 1.00 0.00 H +ATOM 87 HB2 ALA A 8 3.375 6.261 -3.218 1.00 0.00 H +ATOM 88 HB3 ALA A 8 3.468 5.492 -3.074 1.00 0.00 H +ATOM 89 N ILE A 9 0.836 4.846 -4.905 1.00 0.00 N +ATOM 90 CA ILE A 9 -0.331 4.006 -5.057 1.00 0.00 C +ATOM 91 C ILE A 9 -0.358 3.359 -6.430 1.00 0.00 C +ATOM 92 O ILE A 9 -0.650 2.174 -6.522 1.00 0.00 O +ATOM 93 CB ILE A 9 -1.632 4.759 -4.811 1.00 0.00 C +ATOM 94 CG1 ILE A 9 -1.742 5.382 -3.428 1.00 0.00 C +ATOM 95 CG2 ILE A 9 -2.804 3.827 -5.056 1.00 0.00 C +ATOM 96 CD1 ILE A 9 -1.631 4.439 -2.246 1.00 0.00 C +ATOM 97 H ILE A 9 0.698 5.817 -4.754 1.00 0.00 H +ATOM 98 HA ILE A 9 -0.242 3.190 -4.347 1.00 0.00 H +ATOM 99 HB ILE A 9 -1.669 5.511 -5.593 1.00 0.00 H +ATOM 100 HG12 ILE A 9 -0.957 6.132 -3.337 1.00 0.00 H +ATOM 101 HG13 ILE A 9 -2.675 5.909 -3.333 1.00 0.00 H +ATOM 102 HG21 ILE A 9 -2.646 2.910 -4.510 1.00 0.00 H +ATOM 103 HG22 ILE A 9 -3.691 4.320 -4.700 1.00 0.00 H +ATOM 104 HG23 ILE A 9 -2.868 3.634 -6.113 1.00 0.00 H +ATOM 105 HD11 ILE A 9 -2.416 3.710 -2.256 1.00 0.00 H +ATOM 106 HD12 ILE A 9 -0.698 3.926 -2.262 1.00 0.00 H +ATOM 107 HD13 ILE A 9 -1.739 4.983 -1.323 1.00 0.00 H +ATOM 108 N LYS A 10 0.020 4.062 -7.495 1.00 0.00 N +ATOM 109 CA LYS A 10 0.192 3.510 -8.814 1.00 0.00 C +ATOM 110 C LYS A 10 1.126 2.317 -8.842 1.00 0.00 C +ATOM 111 O LYS A 10 0.750 1.248 -9.292 1.00 0.00 O +ATOM 112 CB LYS A 10 0.601 4.646 -9.730 1.00 0.00 C +ATOM 113 CG LYS A 10 -0.563 5.303 -10.443 1.00 0.00 C +ATOM 114 CD LYS A 10 -1.054 4.504 -11.627 1.00 0.00 C +ATOM 115 CE LYS A 10 -2.222 5.118 -12.344 1.00 0.00 C +ATOM 116 NZ LYS A 10 -1.905 6.343 -13.009 1.00 0.00 N +ATOM 117 H LYS A 10 0.248 5.010 -7.288 1.00 0.00 H +ATOM 118 HA LYS A 10 -0.755 3.102 -9.137 1.00 0.00 H +ATOM 119 HB2 LYS A 10 1.104 5.403 -9.127 1.00 0.00 H +ATOM 120 HB3 LYS A 10 1.342 4.324 -10.445 1.00 0.00 H +ATOM 121 HG2 LYS A 10 -1.383 5.454 -9.741 1.00 0.00 H +ATOM 122 HG3 LYS A 10 -0.243 6.269 -10.790 1.00 0.00 H +ATOM 123 HD2 LYS A 10 -0.229 4.379 -12.329 1.00 0.00 H +ATOM 124 HD3 LYS A 10 -1.362 3.534 -11.332 1.00 0.00 H +ATOM 125 HE2 LYS A 10 -2.594 4.410 -13.085 1.00 0.00 H +ATOM 126 HE3 LYS A 10 -3.005 5.248 -11.640 1.00 0.00 H +ATOM 127 HZ1 LYS A 10 -2.667 6.694 -13.526 1.00 0.00 H +ATOM 128 HZ2 LYS A 10 -1.661 7.024 -12.361 1.00 0.00 H +ATOM 129 HZ3 LYS A 10 -1.154 6.230 -13.595 1.00 0.00 H +ATOM 130 N ALA A 11 2.309 2.475 -8.257 1.00 0.00 N +ATOM 131 CA ALA A 11 3.304 1.458 -8.009 1.00 0.00 C +ATOM 132 C ALA A 11 2.936 0.406 -6.979 1.00 0.00 C +ATOM 133 O ALA A 11 3.749 -0.464 -6.697 1.00 0.00 O +ATOM 134 CB ALA A 11 4.603 2.187 -7.698 1.00 0.00 C +ATOM 135 H ALA A 11 2.505 3.405 -7.925 1.00 0.00 H +ATOM 136 HA ALA A 11 3.463 0.937 -8.950 1.00 0.00 H +ATOM 137 HB1 ALA A 11 4.506 2.786 -6.818 1.00 0.00 H +ATOM 138 HB2 ALA A 11 5.383 1.474 -7.562 1.00 0.00 H +ATOM 139 HB3 ALA A 11 4.850 2.824 -8.506 1.00 0.00 H +ATOM 140 N ILE A 12 1.701 0.411 -6.482 1.00 0.00 N +ATOM 141 CA ILE A 12 0.990 -0.697 -5.885 1.00 0.00 C +ATOM 142 C ILE A 12 -0.138 -1.164 -6.790 1.00 0.00 C +ATOM 143 O ILE A 12 -0.062 -2.313 -7.210 1.00 0.00 O +ATOM 144 CB ILE A 12 0.444 -0.474 -4.484 1.00 0.00 C +ATOM 145 CG1 ILE A 12 1.351 0.355 -3.605 1.00 0.00 C +ATOM 146 CG2 ILE A 12 0.150 -1.765 -3.793 1.00 0.00 C +ATOM 147 CD1 ILE A 12 0.727 0.836 -2.330 1.00 0.00 C +ATOM 148 H ILE A 12 1.165 1.216 -6.710 1.00 0.00 H +ATOM 149 HA ILE A 12 1.631 -1.569 -5.909 1.00 0.00 H +ATOM 150 HB ILE A 12 -0.486 0.027 -4.594 1.00 0.00 H +ATOM 151 HG12 ILE A 12 2.260 -0.203 -3.381 1.00 0.00 H +ATOM 152 HG13 ILE A 12 1.586 1.211 -4.172 1.00 0.00 H +ATOM 153 HG21 ILE A 12 -0.556 -2.318 -4.362 1.00 0.00 H +ATOM 154 HG22 ILE A 12 1.042 -2.321 -3.612 1.00 0.00 H +ATOM 155 HG23 ILE A 12 -0.349 -1.595 -2.850 1.00 0.00 H +ATOM 156 HD11 ILE A 12 0.661 0.068 -1.628 1.00 0.00 H +ATOM 157 HD12 ILE A 12 1.312 1.618 -1.889 1.00 0.00 H +ATOM 158 HD13 ILE A 12 -0.230 1.212 -2.518 1.00 0.00 H +ATOM 159 N ALA A 13 -1.170 -0.399 -7.141 1.00 0.00 N +ATOM 160 CA ALA A 13 -2.359 -0.849 -7.819 1.00 0.00 C +ATOM 161 C ALA A 13 -2.082 -1.561 -9.130 1.00 0.00 C +ATOM 162 O ALA A 13 -2.779 -2.509 -9.466 1.00 0.00 O +ATOM 163 CB ALA A 13 -3.255 0.357 -8.015 1.00 0.00 C +ATOM 164 H ALA A 13 -1.117 0.573 -6.891 1.00 0.00 H +ATOM 165 HA ALA A 13 -2.886 -1.537 -7.183 1.00 0.00 H +ATOM 166 HB1 ALA A 13 -3.427 0.854 -7.088 1.00 0.00 H +ATOM 167 HB2 ALA A 13 -2.800 1.063 -8.677 1.00 0.00 H +ATOM 168 HB3 ALA A 13 -4.192 0.054 -8.423 1.00 0.00 H +ATOM 169 N ALA A 14 -1.038 -1.151 -9.845 1.00 0.00 N +ATOM 170 CA ALA A 14 -0.505 -1.824 -11.009 1.00 0.00 C +ATOM 171 C ALA A 14 0.170 -3.141 -10.677 1.00 0.00 C +ATOM 172 O ALA A 14 0.010 -4.120 -11.393 1.00 0.00 O +ATOM 173 CB ALA A 14 0.488 -0.907 -11.692 1.00 0.00 C +ATOM 174 H ALA A 14 -0.548 -0.372 -9.444 1.00 0.00 H +ATOM 175 HA ALA A 14 -1.325 -2.028 -11.682 1.00 0.00 H +ATOM 176 HB1 ALA A 14 0.813 -1.373 -12.599 1.00 0.00 H +ATOM 177 HB2 ALA A 14 0.039 0.025 -11.963 1.00 0.00 H +ATOM 178 HB3 ALA A 14 1.328 -0.730 -11.053 1.00 0.00 H +ATOM 179 N ILE A 15 0.931 -3.186 -9.587 1.00 0.00 N +ATOM 180 CA ILE A 15 1.583 -4.354 -9.037 1.00 0.00 C +ATOM 181 C ILE A 15 0.568 -5.304 -8.430 1.00 0.00 C +ATOM 182 O ILE A 15 0.758 -6.504 -8.536 1.00 0.00 O +ATOM 183 CB ILE A 15 2.639 -3.908 -8.036 1.00 0.00 C +ATOM 184 CG1 ILE A 15 3.929 -3.435 -8.689 1.00 0.00 C +ATOM 185 CG2 ILE A 15 3.013 -5.006 -7.051 1.00 0.00 C +ATOM 186 CD1 ILE A 15 3.768 -2.189 -9.542 1.00 0.00 C +ATOM 187 H ILE A 15 0.853 -2.359 -9.024 1.00 0.00 H +ATOM 188 HA ILE A 15 2.104 -4.866 -9.839 1.00 0.00 H +ATOM 189 HB ILE A 15 2.244 -3.081 -7.455 1.00 0.00 H +ATOM 190 HG12 ILE A 15 4.663 -3.230 -7.910 1.00 0.00 H +ATOM 191 HG13 ILE A 15 4.331 -4.242 -9.283 1.00 0.00 H +ATOM 192 HG21 ILE A 15 3.179 -5.919 -7.591 1.00 0.00 H +ATOM 193 HG22 ILE A 15 3.914 -4.758 -6.519 1.00 0.00 H +ATOM 194 HG23 ILE A 15 2.254 -5.129 -6.311 1.00 0.00 H +ATOM 195 HD11 ILE A 15 3.167 -1.465 -9.041 1.00 0.00 H +ATOM 196 HD12 ILE A 15 4.721 -1.737 -9.736 1.00 0.00 H +ATOM 197 HD13 ILE A 15 3.315 -2.447 -10.468 1.00 0.00 H +ATOM 198 N ILE A 16 -0.526 -4.853 -7.827 1.00 0.00 N +ATOM 199 CA ILE A 16 -1.601 -5.701 -7.373 1.00 0.00 C +ATOM 200 C ILE A 16 -2.077 -6.618 -8.487 1.00 0.00 C +ATOM 201 O ILE A 16 -2.186 -7.819 -8.292 1.00 0.00 O +ATOM 202 CB ILE A 16 -2.735 -4.858 -6.807 1.00 0.00 C +ATOM 203 CG1 ILE A 16 -2.307 -4.047 -5.599 1.00 0.00 C +ATOM 204 CG2 ILE A 16 -3.916 -5.761 -6.482 1.00 0.00 C +ATOM 205 CD1 ILE A 16 -3.369 -3.378 -4.752 1.00 0.00 C +ATOM 206 H ILE A 16 -0.571 -3.865 -7.648 1.00 0.00 H +ATOM 207 HA ILE A 16 -1.244 -6.342 -6.574 1.00 0.00 H +ATOM 208 HB ILE A 16 -3.053 -4.152 -7.566 1.00 0.00 H +ATOM 209 HG12 ILE A 16 -1.712 -4.693 -4.953 1.00 0.00 H +ATOM 210 HG13 ILE A 16 -1.682 -3.254 -5.957 1.00 0.00 H +ATOM 211 HG21 ILE A 16 -4.735 -5.192 -6.080 1.00 0.00 H +ATOM 212 HG22 ILE A 16 -4.321 -6.195 -7.376 1.00 0.00 H +ATOM 213 HG23 ILE A 16 -3.650 -6.526 -5.789 1.00 0.00 H +ATOM 214 HD11 ILE A 16 -4.038 -2.801 -5.354 1.00 0.00 H +ATOM 215 HD12 ILE A 16 -3.888 -4.140 -4.207 1.00 0.00 H +ATOM 216 HD13 ILE A 16 -2.919 -2.764 -4.011 1.00 0.00 H +ATOM 217 N LYS A 17 -2.290 -6.058 -9.676 1.00 0.00 N +ATOM 218 CA LYS A 17 -2.690 -6.763 -10.872 1.00 0.00 C +ATOM 219 C LYS A 17 -1.571 -7.556 -11.520 1.00 0.00 C +ATOM 220 O LYS A 17 -1.766 -8.717 -11.846 1.00 0.00 O +ATOM 221 CB LYS A 17 -3.294 -5.739 -11.821 1.00 0.00 C +ATOM 222 CG LYS A 17 -4.692 -5.317 -11.421 1.00 0.00 C +ATOM 223 CD LYS A 17 -5.301 -4.400 -12.436 1.00 0.00 C +ATOM 224 CE LYS A 17 -6.680 -3.974 -12.044 1.00 0.00 C +ATOM 225 NZ LYS A 17 -7.315 -3.102 -12.935 1.00 0.00 N +ATOM 226 H LYS A 17 -2.199 -5.059 -9.709 1.00 0.00 H +ATOM 227 HA LYS A 17 -3.440 -7.499 -10.618 1.00 0.00 H +ATOM 228 HB2 LYS A 17 -2.646 -4.863 -11.865 1.00 0.00 H +ATOM 229 HB3 LYS A 17 -3.357 -6.148 -12.820 1.00 0.00 H +ATOM 230 HG2 LYS A 17 -5.318 -6.201 -11.298 1.00 0.00 H +ATOM 231 HG3 LYS A 17 -4.675 -4.808 -10.483 1.00 0.00 H +ATOM 232 HD2 LYS A 17 -4.672 -3.519 -12.559 1.00 0.00 H +ATOM 233 HD3 LYS A 17 -5.315 -4.898 -13.351 1.00 0.00 H +ATOM 234 HE2 LYS A 17 -7.295 -4.870 -11.957 1.00 0.00 H +ATOM 235 HE3 LYS A 17 -6.682 -3.564 -11.131 1.00 0.00 H +ATOM 236 HZ1 LYS A 17 -6.829 -2.292 -13.019 1.00 0.00 H +ATOM 237 HZ2 LYS A 17 -7.323 -3.493 -13.817 1.00 0.00 H +ATOM 238 HZ3 LYS A 17 -8.235 -2.897 -12.663 1.00 0.00 H +ATOM 239 N ALA A 18 -0.385 -6.972 -11.644 1.00 0.00 N +ATOM 240 CA ALA A 18 0.709 -7.552 -12.384 1.00 0.00 C +ATOM 241 C ALA A 18 1.491 -8.565 -11.596 1.00 0.00 C +ATOM 242 O ALA A 18 1.770 -9.634 -12.093 1.00 0.00 O +ATOM 243 CB ALA A 18 1.606 -6.480 -12.922 1.00 0.00 C +ATOM 244 H ALA A 18 -0.291 -6.047 -11.273 1.00 0.00 H +ATOM 245 HA ALA A 18 0.274 -8.077 -13.212 1.00 0.00 H +ATOM 246 HB1 ALA A 18 1.048 -5.759 -13.459 1.00 0.00 H +ATOM 247 HB2 ALA A 18 2.127 -6.007 -12.128 1.00 0.00 H +ATOM 248 HB3 ALA A 18 2.321 -6.929 -13.573 1.00 0.00 H +ATOM 249 N GLY A 19 1.782 -8.278 -10.339 1.00 0.00 N +ATOM 250 CA GLY A 19 2.218 -9.220 -9.341 1.00 0.00 C +ATOM 251 C GLY A 19 1.180 -10.285 -9.043 1.00 0.00 C +ATOM 252 O GLY A 19 1.538 -11.429 -8.836 1.00 0.00 O +ATOM 253 H GLY A 19 1.467 -7.400 -10.018 1.00 0.00 H +ATOM 254 HA2 GLY A 19 3.107 -9.704 -9.701 1.00 0.00 H +ATOM 255 HA3 GLY A 19 2.440 -8.681 -8.427 1.00 0.00 H +ATOM 256 N GLY A 20 -0.093 -9.935 -9.055 1.00 0.00 N +ATOM 257 CA GLY A 20 -1.229 -10.788 -8.823 1.00 0.00 C +ATOM 258 C GLY A 20 -1.358 -11.191 -7.369 1.00 0.00 C +ATOM 259 O GLY A 20 -1.284 -12.377 -7.125 1.00 0.00 O +ATOM 260 H GLY A 20 -0.307 -8.985 -9.241 1.00 0.00 H +ATOM 261 HA2 GLY A 20 -2.127 -10.274 -9.107 1.00 0.00 H +ATOM 262 HA3 GLY A 20 -1.118 -11.673 -9.417 1.00 0.00 H +ATOM 263 N TYR A 21 -1.557 -10.269 -6.437 1.00 0.00 N +ATOM 264 CA TYR A 21 -1.587 -10.553 -5.038 1.00 0.00 C +ATOM 265 C TYR A 21 -2.536 -11.639 -4.621 1.00 0.00 C +ATOM 266 O TYR A 21 -2.183 -12.459 -3.811 1.00 0.00 O +ATOM 267 CB TYR A 21 -1.896 -9.304 -4.230 1.00 0.00 C +ATOM 268 CG TYR A 21 -0.694 -8.492 -3.843 1.00 0.00 C +ATOM 269 CD1 TYR A 21 0.302 -8.989 -3.004 1.00 0.00 C +ATOM 270 CD2 TYR A 21 -0.662 -7.158 -4.255 1.00 0.00 C +ATOM 271 CE1 TYR A 21 1.377 -8.167 -2.675 1.00 0.00 C +ATOM 272 CE2 TYR A 21 0.440 -6.346 -3.988 1.00 0.00 C +ATOM 273 CZ TYR A 21 1.469 -6.864 -3.186 1.00 0.00 C +ATOM 274 OH TYR A 21 2.547 -6.073 -2.935 1.00 0.00 O +ATOM 275 H TYR A 21 -1.607 -9.333 -6.764 1.00 0.00 H +ATOM 276 HA TYR A 21 -0.613 -10.902 -4.764 1.00 0.00 H +ATOM 277 HB2 TYR A 21 -2.569 -8.677 -4.814 1.00 0.00 H +ATOM 278 HB3 TYR A 21 -2.419 -9.551 -3.319 1.00 0.00 H +ATOM 279 HD1 TYR A 21 0.269 -9.981 -2.592 1.00 0.00 H +ATOM 280 HD2 TYR A 21 -1.524 -6.739 -4.742 1.00 0.00 H +ATOM 281 HE1 TYR A 21 2.136 -8.552 -2.033 1.00 0.00 H +ATOM 282 HE2 TYR A 21 0.496 -5.328 -4.335 1.00 0.00 H +ATOM 283 HH TYR A 21 3.265 -6.441 -3.407 1.00 0.00 H +HETATM 284 N NH2 A 22 -3.730 -11.677 -5.128 1.00 0.00 N +HETATM 285 HN1 NH2 A 22 -4.393 -12.339 -4.823 1.00 0.00 H +HETATM 286 HN2 NH2 A 22 -3.944 -10.999 -5.797 1.00 0.00 H +TER 287 NH2 A 22 +HETATM 288 C ACE B 23 1.675 -14.026 -4.709 1.00 0.00 C +HETATM 289 O ACE B 23 1.898 -12.914 -5.120 1.00 0.00 O +HETATM 290 CH3 ACE B 23 1.184 -15.091 -5.631 1.00 0.00 C +HETATM 291 H1 ACE B 23 0.907 -15.088 -5.942 1.00 0.00 H +HETATM 292 H2 ACE B 23 1.330 -15.406 -6.038 1.00 0.00 H +HETATM 293 H3 ACE B 23 0.978 -15.551 -5.621 1.00 0.00 H +ATOM 294 N ALA B 24 1.835 -14.381 -3.451 1.00 0.00 N +ATOM 295 CA ALA B 24 2.224 -13.503 -2.394 1.00 0.00 C +ATOM 296 C ALA B 24 3.545 -12.822 -2.600 1.00 0.00 C +ATOM 297 O ALA B 24 3.754 -11.741 -2.108 1.00 0.00 O +ATOM 298 CB ALA B 24 2.206 -14.275 -1.102 1.00 0.00 C +ATOM 299 H ALA B 24 1.652 -15.317 -3.192 1.00 0.00 H +ATOM 300 HA ALA B 24 1.519 -12.705 -2.319 1.00 0.00 H +ATOM 301 HB1 ALA B 24 2.439 -13.629 -0.295 1.00 0.00 H +ATOM 302 HB2 ALA B 24 1.252 -14.696 -0.936 1.00 0.00 H +ATOM 303 HB3 ALA B 24 2.938 -15.034 -1.085 1.00 0.00 H +ATOM 304 N LYS B 25 4.412 -13.367 -3.427 1.00 0.00 N +ATOM 305 CA LYS B 25 5.651 -12.777 -3.837 1.00 0.00 C +ATOM 306 C LYS B 25 5.562 -11.423 -4.497 1.00 0.00 C +ATOM 307 O LYS B 25 6.556 -10.730 -4.552 1.00 0.00 O +ATOM 308 CB LYS B 25 6.343 -13.700 -4.802 1.00 0.00 C +ATOM 309 CG LYS B 25 6.877 -14.955 -4.174 1.00 0.00 C +ATOM 310 CD LYS B 25 7.577 -15.847 -5.142 1.00 0.00 C +ATOM 311 CE LYS B 25 8.244 -16.991 -4.484 1.00 0.00 C +ATOM 312 NZ LYS B 25 8.958 -17.776 -5.404 1.00 0.00 N +ATOM 313 H LYS B 25 4.173 -14.276 -3.727 1.00 0.00 H +ATOM 314 HA LYS B 25 6.267 -12.612 -2.969 1.00 0.00 H +ATOM 315 HB2 LYS B 25 5.669 -13.957 -5.619 1.00 0.00 H +ATOM 316 HB3 LYS B 25 7.177 -13.152 -5.188 1.00 0.00 H +ATOM 317 HG2 LYS B 25 7.569 -14.689 -3.374 1.00 0.00 H +ATOM 318 HG3 LYS B 25 6.071 -15.460 -3.725 1.00 0.00 H +ATOM 319 HD2 LYS B 25 6.862 -16.217 -5.876 1.00 0.00 H +ATOM 320 HD3 LYS B 25 8.276 -15.302 -5.642 1.00 0.00 H +ATOM 321 HE2 LYS B 25 8.934 -16.613 -3.730 1.00 0.00 H +ATOM 322 HE3 LYS B 25 7.566 -17.566 -3.977 1.00 0.00 H +ATOM 323 HZ1 LYS B 25 8.360 -18.199 -6.034 1.00 0.00 H +ATOM 324 HZ2 LYS B 25 9.592 -17.253 -5.889 1.00 0.00 H +ATOM 325 HZ3 LYS B 25 9.482 -18.471 -4.948 1.00 0.00 H +ATOM 326 N ALA B 26 4.385 -11.017 -4.936 1.00 0.00 N +ATOM 327 CA ALA B 26 4.013 -9.688 -5.331 1.00 0.00 C +ATOM 328 C ALA B 26 4.334 -8.649 -4.277 1.00 0.00 C +ATOM 329 O ALA B 26 4.271 -7.461 -4.557 1.00 0.00 O +ATOM 330 CB ALA B 26 2.534 -9.688 -5.671 1.00 0.00 C +ATOM 331 H ALA B 26 3.648 -11.672 -4.844 1.00 0.00 H +ATOM 332 HA ALA B 26 4.567 -9.409 -6.214 1.00 0.00 H +ATOM 333 HB1 ALA B 26 2.325 -10.359 -6.486 1.00 0.00 H +ATOM 334 HB2 ALA B 26 1.933 -9.992 -4.834 1.00 0.00 H +ATOM 335 HB3 ALA B 26 2.182 -8.715 -5.949 1.00 0.00 H +ATOM 336 N ALA B 27 4.643 -9.076 -3.056 1.00 0.00 N +ATOM 337 CA ALA B 27 4.807 -8.292 -1.854 1.00 0.00 C +ATOM 338 C ALA B 27 5.914 -7.269 -2.035 1.00 0.00 C +ATOM 339 O ALA B 27 5.618 -6.130 -2.361 1.00 0.00 O +ATOM 340 CB ALA B 27 4.901 -9.224 -0.653 1.00 0.00 C +ATOM 341 H ALA B 27 4.772 -10.059 -2.961 1.00 0.00 H +ATOM 342 HA ALA B 27 3.935 -7.669 -1.696 1.00 0.00 H +ATOM 343 HB1 ALA B 27 3.955 -9.720 -0.510 1.00 0.00 H +ATOM 344 HB2 ALA B 27 5.672 -9.960 -0.813 1.00 0.00 H +ATOM 345 HB3 ALA B 27 5.132 -8.671 0.239 1.00 0.00 H +ATOM 346 N ALA B 28 7.174 -7.666 -1.869 1.00 0.00 N +ATOM 347 CA ALA B 28 8.257 -6.715 -1.812 1.00 0.00 C +ATOM 348 C ALA B 28 8.400 -5.900 -3.081 1.00 0.00 C +ATOM 349 O ALA B 28 8.772 -4.741 -3.039 1.00 0.00 O +ATOM 350 CB ALA B 28 9.543 -7.452 -1.482 1.00 0.00 C +ATOM 351 H ALA B 28 7.327 -8.600 -1.578 1.00 0.00 H +ATOM 352 HA ALA B 28 8.005 -6.024 -1.017 1.00 0.00 H +ATOM 353 HB1 ALA B 28 9.620 -8.325 -2.016 1.00 0.00 H +ATOM 354 HB2 ALA B 28 10.366 -6.880 -1.667 1.00 0.00 H +ATOM 355 HB3 ALA B 28 9.594 -7.666 -0.472 1.00 0.00 H +ATOM 356 N ALA B 29 7.978 -6.444 -4.218 1.00 0.00 N +ATOM 357 CA ALA B 29 8.018 -5.739 -5.480 1.00 0.00 C +ATOM 358 C ALA B 29 7.069 -4.568 -5.580 1.00 0.00 C +ATOM 359 O ALA B 29 7.196 -3.752 -6.465 1.00 0.00 O +ATOM 360 CB ALA B 29 7.781 -6.748 -6.581 1.00 0.00 C +ATOM 361 H ALA B 29 7.623 -7.370 -4.127 1.00 0.00 H +ATOM 362 HA ALA B 29 8.979 -5.250 -5.571 1.00 0.00 H +ATOM 363 HB1 ALA B 29 6.810 -7.174 -6.481 1.00 0.00 H +ATOM 364 HB2 ALA B 29 7.859 -6.250 -7.523 1.00 0.00 H +ATOM 365 HB3 ALA B 29 8.495 -7.537 -6.552 1.00 0.00 H +ATOM 366 N ALA B 30 6.129 -4.416 -4.663 1.00 0.00 N +ATOM 367 CA ALA B 30 5.583 -3.146 -4.257 1.00 0.00 C +ATOM 368 C ALA B 30 6.138 -2.749 -2.905 1.00 0.00 C +ATOM 369 O ALA B 30 6.881 -1.789 -2.784 1.00 0.00 O +ATOM 370 CB ALA B 30 4.077 -3.178 -4.214 1.00 0.00 C +ATOM 371 H ALA B 30 5.958 -5.156 -4.013 1.00 0.00 H +ATOM 372 HA ALA B 30 5.875 -2.393 -4.968 1.00 0.00 H +ATOM 373 HB1 ALA B 30 3.674 -3.116 -5.200 1.00 0.00 H +ATOM 374 HB2 ALA B 30 3.703 -4.067 -3.786 1.00 0.00 H +ATOM 375 HB3 ALA B 30 3.717 -2.345 -3.662 1.00 0.00 H +ATOM 376 N ILE B 31 5.759 -3.450 -1.845 1.00 0.00 N +ATOM 377 CA ILE B 31 5.776 -3.031 -0.463 1.00 0.00 C +ATOM 378 C ILE B 31 7.155 -2.638 0.037 1.00 0.00 C +ATOM 379 O ILE B 31 7.262 -1.809 0.930 1.00 0.00 O +ATOM 380 CB ILE B 31 5.169 -4.061 0.475 1.00 0.00 C +ATOM 381 CG1 ILE B 31 3.844 -4.658 0.039 1.00 0.00 C +ATOM 382 CG2 ILE B 31 4.991 -3.508 1.879 1.00 0.00 C +ATOM 383 CD1 ILE B 31 2.811 -3.633 -0.331 1.00 0.00 C +ATOM 384 H ILE B 31 5.295 -4.307 -2.056 1.00 0.00 H +ATOM 385 HA ILE B 31 5.176 -2.137 -0.379 1.00 0.00 H +ATOM 386 HB ILE B 31 5.908 -4.845 0.530 1.00 0.00 H +ATOM 387 HG12 ILE B 31 4.021 -5.303 -0.821 1.00 0.00 H +ATOM 388 HG13 ILE B 31 3.441 -5.292 0.807 1.00 0.00 H +ATOM 389 HG21 ILE B 31 4.536 -2.534 1.833 1.00 0.00 H +ATOM 390 HG22 ILE B 31 4.318 -4.130 2.443 1.00 0.00 H +ATOM 391 HG23 ILE B 31 5.927 -3.469 2.412 1.00 0.00 H +ATOM 392 HD11 ILE B 31 3.117 -3.059 -0.990 1.00 0.00 H +ATOM 393 HD12 ILE B 31 2.008 -4.010 -0.684 1.00 0.00 H +ATOM 394 HD13 ILE B 31 2.593 -3.086 0.376 1.00 0.00 H +ATOM 395 N LYS B 32 8.232 -3.185 -0.516 1.00 0.00 N +ATOM 396 CA LYS B 32 9.574 -2.941 -0.038 1.00 0.00 C +ATOM 397 C LYS B 32 10.111 -1.607 -0.523 1.00 0.00 C +ATOM 398 O LYS B 32 10.681 -0.872 0.265 1.00 0.00 O +ATOM 399 CB LYS B 32 10.426 -4.126 -0.473 1.00 0.00 C +ATOM 400 CG LYS B 32 11.810 -4.267 0.136 1.00 0.00 C +ATOM 401 CD LYS B 32 12.819 -3.292 -0.399 1.00 0.00 C +ATOM 402 CE LYS B 32 14.202 -3.896 -0.475 1.00 0.00 C +ATOM 403 NZ LYS B 32 14.822 -4.115 0.783 1.00 0.00 N +ATOM 404 H LYS B 32 8.066 -3.720 -1.345 1.00 0.00 H +ATOM 405 HA LYS B 32 9.527 -2.862 1.042 1.00 0.00 H +ATOM 406 HB2 LYS B 32 9.870 -5.035 -0.245 1.00 0.00 H +ATOM 407 HB3 LYS B 32 10.533 -4.095 -1.542 1.00 0.00 H +ATOM 408 HG2 LYS B 32 11.750 -4.168 1.219 1.00 0.00 H +ATOM 409 HG3 LYS B 32 12.118 -5.267 -0.107 1.00 0.00 H +ATOM 410 HD2 LYS B 32 12.514 -2.988 -1.400 1.00 0.00 H +ATOM 411 HD3 LYS B 32 12.831 -2.394 0.172 1.00 0.00 H +ATOM 412 HE2 LYS B 32 14.154 -4.843 -1.014 1.00 0.00 H +ATOM 413 HE3 LYS B 32 14.779 -3.232 -1.040 1.00 0.00 H +ATOM 414 HZ1 LYS B 32 14.605 -4.019 1.293 1.00 0.00 H +ATOM 415 HZ2 LYS B 32 15.028 -4.600 0.976 1.00 0.00 H +ATOM 416 HZ3 LYS B 32 15.281 -3.895 0.998 1.00 0.00 H +ATOM 417 N ALA B 33 9.835 -1.234 -1.768 1.00 0.00 N +ATOM 418 CA ALA B 33 9.968 0.107 -2.279 1.00 0.00 C +ATOM 419 C ALA B 33 8.977 1.042 -1.611 1.00 0.00 C +ATOM 420 O ALA B 33 9.340 2.107 -1.137 1.00 0.00 O +ATOM 421 CB ALA B 33 9.796 0.064 -3.788 1.00 0.00 C +ATOM 422 H ALA B 33 9.321 -1.881 -2.340 1.00 0.00 H +ATOM 423 HA ALA B 33 10.966 0.460 -2.034 1.00 0.00 H +ATOM 424 HB1 ALA B 33 10.551 -0.520 -4.263 1.00 0.00 H +ATOM 425 HB2 ALA B 33 8.856 -0.346 -4.067 1.00 0.00 H +ATOM 426 HB3 ALA B 33 9.886 1.048 -4.193 1.00 0.00 H +ATOM 427 N ILE B 34 7.727 0.627 -1.444 1.00 0.00 N +ATOM 428 CA ILE B 34 6.651 1.501 -1.038 1.00 0.00 C +ATOM 429 C ILE B 34 6.778 1.872 0.427 1.00 0.00 C +ATOM 430 O ILE B 34 6.616 3.045 0.730 1.00 0.00 O +ATOM 431 CB ILE B 34 5.307 0.932 -1.440 1.00 0.00 C +ATOM 432 CG1 ILE B 34 5.014 1.155 -2.856 1.00 0.00 C +ATOM 433 CG2 ILE B 34 4.154 1.324 -0.631 1.00 0.00 C +ATOM 434 CD1 ILE B 34 5.265 1.617 -3.812 1.00 0.00 C +ATOM 435 H ILE B 34 7.547 -0.343 -1.607 1.00 0.00 H +ATOM 436 HA ILE B 34 6.759 2.458 -1.532 1.00 0.00 H +ATOM 437 HB ILE B 34 5.403 -0.096 -1.317 1.00 0.00 H +ATOM 438 HG12 ILE B 34 5.032 0.121 -3.198 1.00 0.00 H +ATOM 439 HG13 ILE B 34 4.611 1.280 -2.996 1.00 0.00 H +ATOM 440 HG21 ILE B 34 4.048 2.351 -0.685 1.00 0.00 H +ATOM 441 HG22 ILE B 34 3.310 0.811 -1.022 1.00 0.00 H +ATOM 442 HG23 ILE B 34 4.318 1.050 0.359 1.00 0.00 H +ATOM 443 HD11 ILE B 34 5.618 1.509 -3.773 1.00 0.00 H +ATOM 444 HD12 ILE B 34 5.106 1.736 -4.781 1.00 0.00 H +ATOM 445 HD13 ILE B 34 5.250 1.930 -3.596 1.00 0.00 H +ATOM 446 N ALA B 35 7.175 0.976 1.328 1.00 0.00 N +ATOM 447 CA ALA B 35 7.323 1.342 2.719 1.00 0.00 C +ATOM 448 C ALA B 35 8.421 2.355 2.960 1.00 0.00 C +ATOM 449 O ALA B 35 8.382 3.042 3.968 1.00 0.00 O +ATOM 450 CB ALA B 35 7.592 0.073 3.507 1.00 0.00 C +ATOM 451 H ALA B 35 7.353 0.038 1.013 1.00 0.00 H +ATOM 452 HA ALA B 35 6.402 1.783 3.075 1.00 0.00 H +ATOM 453 HB1 ALA B 35 6.814 -0.641 3.343 1.00 0.00 H +ATOM 454 HB2 ALA B 35 8.527 -0.353 3.206 1.00 0.00 H +ATOM 455 HB3 ALA B 35 7.640 0.297 4.556 1.00 0.00 H +ATOM 456 N ALA B 36 9.336 2.526 2.010 1.00 0.00 N +ATOM 457 CA ALA B 36 10.354 3.550 1.976 1.00 0.00 C +ATOM 458 C ALA B 36 9.905 4.820 1.273 1.00 0.00 C +ATOM 459 O ALA B 36 10.159 5.904 1.767 1.00 0.00 O +ATOM 460 CB ALA B 36 11.599 2.970 1.327 1.00 0.00 C +ATOM 461 H ALA B 36 9.201 1.935 1.226 1.00 0.00 H +ATOM 462 HA ALA B 36 10.637 3.821 2.989 1.00 0.00 H +ATOM 463 HB1 ALA B 36 12.365 3.719 1.219 1.00 0.00 H +ATOM 464 HB2 ALA B 36 12.006 2.173 1.909 1.00 0.00 H +ATOM 465 HB3 ALA B 36 11.371 2.593 0.355 1.00 0.00 H +ATOM 466 N ILE B 37 9.161 4.699 0.180 1.00 0.00 N +ATOM 467 CA ILE B 37 8.490 5.766 -0.531 1.00 0.00 C +ATOM 468 C ILE B 37 7.436 6.408 0.352 1.00 0.00 C +ATOM 469 O ILE B 37 7.228 7.608 0.290 1.00 0.00 O +ATOM 470 CB ILE B 37 7.951 5.237 -1.854 1.00 0.00 C +ATOM 471 CG1 ILE B 37 9.052 4.901 -2.842 1.00 0.00 C +ATOM 472 CG2 ILE B 37 6.928 6.137 -2.511 1.00 0.00 C +ATOM 473 CD1 ILE B 37 8.659 3.919 -3.918 1.00 0.00 C +ATOM 474 H ILE B 37 9.041 3.745 -0.111 1.00 0.00 H +ATOM 475 HA ILE B 37 9.235 6.512 -0.781 1.00 0.00 H +ATOM 476 HB ILE B 37 7.392 4.349 -1.628 1.00 0.00 H +ATOM 477 HG12 ILE B 37 9.409 5.821 -3.304 1.00 0.00 H +ATOM 478 HG13 ILE B 37 9.870 4.447 -2.309 1.00 0.00 H +ATOM 479 HG21 ILE B 37 6.582 5.767 -3.455 1.00 0.00 H +ATOM 480 HG22 ILE B 37 6.070 6.233 -1.879 1.00 0.00 H +ATOM 481 HG23 ILE B 37 7.305 7.104 -2.697 1.00 0.00 H +ATOM 482 HD11 ILE B 37 8.276 3.040 -3.468 1.00 0.00 H +ATOM 483 HD12 ILE B 37 7.945 4.352 -4.578 1.00 0.00 H +ATOM 484 HD13 ILE B 37 9.508 3.608 -4.479 1.00 0.00 H +ATOM 485 N ILE B 38 6.808 5.667 1.257 1.00 0.00 N +ATOM 486 CA ILE B 38 5.880 6.187 2.234 1.00 0.00 C +ATOM 487 C ILE B 38 6.547 7.198 3.147 1.00 0.00 C +ATOM 488 O ILE B 38 6.097 8.324 3.268 1.00 0.00 O +ATOM 489 CB ILE B 38 5.246 5.028 2.986 1.00 0.00 C +ATOM 490 CG1 ILE B 38 4.213 4.361 2.098 1.00 0.00 C +ATOM 491 CG2 ILE B 38 4.604 5.514 4.273 1.00 0.00 C +ATOM 492 CD1 ILE B 38 3.427 3.212 2.684 1.00 0.00 C +ATOM 493 H ILE B 38 6.964 4.682 1.253 1.00 0.00 H +ATOM 494 HA ILE B 38 5.082 6.715 1.724 1.00 0.00 H +ATOM 495 HB ILE B 38 6.038 4.316 3.189 1.00 0.00 H +ATOM 496 HG12 ILE B 38 3.491 5.127 1.816 1.00 0.00 H +ATOM 497 HG13 ILE B 38 4.678 4.081 1.174 1.00 0.00 H +ATOM 498 HG21 ILE B 38 4.163 4.724 4.834 1.00 0.00 H +ATOM 499 HG22 ILE B 38 5.326 5.907 4.927 1.00 0.00 H +ATOM 500 HG23 ILE B 38 3.860 6.249 4.076 1.00 0.00 H +ATOM 501 HD11 ILE B 38 2.788 3.641 3.396 1.00 0.00 H +ATOM 502 HD12 ILE B 38 2.875 2.746 1.916 1.00 0.00 H +ATOM 503 HD13 ILE B 38 4.086 2.514 3.106 1.00 0.00 H +ATOM 504 N LYS B 39 7.656 6.788 3.750 1.00 0.00 N +ATOM 505 CA LYS B 39 8.509 7.563 4.617 1.00 0.00 C +ATOM 506 C LYS B 39 9.061 8.807 3.951 1.00 0.00 C +ATOM 507 O LYS B 39 9.164 9.842 4.586 1.00 0.00 O +ATOM 508 CB LYS B 39 9.612 6.634 5.097 1.00 0.00 C +ATOM 509 CG LYS B 39 9.224 5.637 6.169 1.00 0.00 C +ATOM 510 CD LYS B 39 10.401 4.729 6.391 1.00 0.00 C +ATOM 511 CE LYS B 39 10.070 3.693 7.407 1.00 0.00 C +ATOM 512 NZ LYS B 39 11.141 2.757 7.588 1.00 0.00 N +ATOM 513 H LYS B 39 7.865 5.834 3.561 1.00 0.00 H +ATOM 514 HA LYS B 39 7.941 7.897 5.477 1.00 0.00 H +ATOM 515 HB2 LYS B 39 10.008 6.089 4.239 1.00 0.00 H +ATOM 516 HB3 LYS B 39 10.404 7.242 5.495 1.00 0.00 H +ATOM 517 HG2 LYS B 39 8.943 6.144 7.092 1.00 0.00 H +ATOM 518 HG3 LYS B 39 8.380 5.070 5.830 1.00 0.00 H +ATOM 519 HD2 LYS B 39 10.686 4.254 5.452 1.00 0.00 H +ATOM 520 HD3 LYS B 39 11.229 5.277 6.728 1.00 0.00 H +ATOM 521 HE2 LYS B 39 9.836 4.174 8.357 1.00 0.00 H +ATOM 522 HE3 LYS B 39 9.231 3.167 7.107 1.00 0.00 H +ATOM 523 HZ1 LYS B 39 11.913 3.175 7.884 1.00 0.00 H +ATOM 524 HZ2 LYS B 39 10.947 2.089 8.246 1.00 0.00 H +ATOM 525 HZ3 LYS B 39 11.370 2.312 6.815 1.00 0.00 H +ATOM 526 N ALA B 40 9.371 8.767 2.662 1.00 0.00 N +ATOM 527 CA ALA B 40 9.803 9.898 1.884 1.00 0.00 C +ATOM 528 C ALA B 40 8.671 10.770 1.403 1.00 0.00 C +ATOM 529 O ALA B 40 8.842 11.951 1.238 1.00 0.00 O +ATOM 530 CB ALA B 40 10.622 9.358 0.736 1.00 0.00 C +ATOM 531 H ALA B 40 9.267 7.873 2.228 1.00 0.00 H +ATOM 532 HA ALA B 40 10.444 10.510 2.507 1.00 0.00 H +ATOM 533 HB1 ALA B 40 11.440 8.814 1.128 1.00 0.00 H +ATOM 534 HB2 ALA B 40 10.021 8.732 0.111 1.00 0.00 H +ATOM 535 HB3 ALA B 40 10.982 10.159 0.118 1.00 0.00 H +ATOM 536 N GLY B 41 7.511 10.184 1.186 1.00 0.00 N +ATOM 537 CA GLY B 41 6.298 10.778 0.681 1.00 0.00 C +ATOM 538 C GLY B 41 5.654 11.676 1.709 1.00 0.00 C +ATOM 539 O GLY B 41 5.153 12.735 1.389 1.00 0.00 O +ATOM 540 H GLY B 41 7.497 9.196 1.284 1.00 0.00 H +ATOM 541 HA2 GLY B 41 6.477 11.354 -0.213 1.00 0.00 H +ATOM 542 HA3 GLY B 41 5.593 10.001 0.426 1.00 0.00 H +ATOM 543 N GLY B 42 5.676 11.225 2.955 1.00 0.00 N +ATOM 544 CA GLY B 42 5.165 11.906 4.113 1.00 0.00 C +ATOM 545 C GLY B 42 3.701 11.670 4.369 1.00 0.00 C +ATOM 546 O GLY B 42 3.039 12.555 4.896 1.00 0.00 O +ATOM 547 H GLY B 42 6.122 10.344 3.090 1.00 0.00 H +ATOM 548 HA2 GLY B 42 5.720 11.583 4.936 1.00 0.00 H +ATOM 549 HA3 GLY B 42 5.295 12.947 3.994 1.00 0.00 H +ATOM 550 N TYR B 43 3.181 10.516 3.976 1.00 0.00 N +ATOM 551 CA TYR B 43 1.812 10.134 3.962 1.00 0.00 C +ATOM 552 C TYR B 43 1.116 10.273 5.276 1.00 0.00 C +ATOM 553 O TYR B 43 -0.043 10.538 5.334 1.00 0.00 O +ATOM 554 CB TYR B 43 1.774 8.673 3.540 1.00 0.00 C +ATOM 555 CG TYR B 43 1.546 8.382 2.081 1.00 0.00 C +ATOM 556 CD1 TYR B 43 0.366 8.688 1.406 1.00 0.00 C +ATOM 557 CD2 TYR B 43 2.513 7.610 1.457 1.00 0.00 C +ATOM 558 CE1 TYR B 43 0.123 8.144 0.142 1.00 0.00 C +ATOM 559 CE2 TYR B 43 2.283 7.022 0.214 1.00 0.00 C +ATOM 560 CZ TYR B 43 1.071 7.288 -0.432 1.00 0.00 C +ATOM 561 OH TYR B 43 0.883 6.791 -1.684 1.00 0.00 O +ATOM 562 H TYR B 43 3.828 9.819 3.669 1.00 0.00 H +ATOM 563 HA TYR B 43 1.293 10.740 3.253 1.00 0.00 H +ATOM 564 HB2 TYR B 43 2.727 8.230 3.830 1.00 0.00 H +ATOM 565 HB3 TYR B 43 1.016 8.098 4.037 1.00 0.00 H +ATOM 566 HD1 TYR B 43 -0.395 9.296 1.840 1.00 0.00 H +ATOM 567 HD2 TYR B 43 3.408 7.424 2.016 1.00 0.00 H +ATOM 568 HE1 TYR B 43 -0.780 8.365 -0.395 1.00 0.00 H +ATOM 569 HE2 TYR B 43 3.007 6.370 -0.232 1.00 0.00 H +ATOM 570 HH TYR B 43 1.455 7.316 -2.226 1.00 0.00 H +HETATM 571 N NH2 B 44 1.772 10.150 6.378 1.00 0.00 N +HETATM 572 HN1 NH2 B 44 1.320 10.273 7.241 1.00 0.00 H +HETATM 573 HN2 NH2 B 44 2.734 9.942 6.310 1.00 0.00 H +TER 574 NH2 B 44 +HETATM 575 C ACE C 45 -7.451 14.255 -2.584 1.00 0.00 C +HETATM 576 O ACE C 45 -7.084 14.875 -1.612 1.00 0.00 O +HETATM 577 CH3 ACE C 45 -8.453 14.863 -3.500 1.00 0.00 C +HETATM 578 H1 ACE C 45 -8.858 14.762 -3.772 1.00 0.00 H +HETATM 579 H2 ACE C 45 -8.826 15.222 -3.515 1.00 0.00 H +HETATM 580 H3 ACE C 45 -8.398 15.066 -3.862 1.00 0.00 H +ATOM 581 N ALA C 46 -7.066 13.018 -2.873 1.00 0.00 N +ATOM 582 CA ALA C 46 -6.088 12.224 -2.182 1.00 0.00 C +ATOM 583 C ALA C 46 -6.360 11.909 -0.730 1.00 0.00 C +ATOM 584 O ALA C 46 -5.544 11.273 -0.090 1.00 0.00 O +ATOM 585 CB ALA C 46 -4.711 12.769 -2.412 1.00 0.00 C +ATOM 586 H ALA C 46 -7.430 12.618 -3.697 1.00 0.00 H +ATOM 587 HA ALA C 46 -6.091 11.277 -2.673 1.00 0.00 H +ATOM 588 HB1 ALA C 46 -3.957 12.115 -2.027 1.00 0.00 H +ATOM 589 HB2 ALA C 46 -4.564 12.903 -3.469 1.00 0.00 H +ATOM 590 HB3 ALA C 46 -4.570 13.704 -1.925 1.00 0.00 H +ATOM 591 N LYS C 47 -7.514 12.253 -0.179 1.00 0.00 N +ATOM 592 CA LYS C 47 -7.902 12.034 1.189 1.00 0.00 C +ATOM 593 C LYS C 47 -7.972 10.577 1.602 1.00 0.00 C +ATOM 594 O LYS C 47 -7.952 10.288 2.790 1.00 0.00 O +ATOM 595 CB LYS C 47 -9.225 12.680 1.480 1.00 0.00 C +ATOM 596 CG LYS C 47 -9.294 14.162 1.278 1.00 0.00 C +ATOM 597 CD LYS C 47 -10.634 14.696 1.653 1.00 0.00 C +ATOM 598 CE LYS C 47 -10.762 16.156 1.640 1.00 0.00 C +ATOM 599 NZ LYS C 47 -10.809 16.704 0.412 1.00 0.00 N +ATOM 600 H LYS C 47 -8.192 12.681 -0.756 1.00 0.00 H +ATOM 601 HA LYS C 47 -7.138 12.433 1.822 1.00 0.00 H +ATOM 602 HB2 LYS C 47 -10.000 12.205 0.878 1.00 0.00 H +ATOM 603 HB3 LYS C 47 -9.404 12.474 2.502 1.00 0.00 H +ATOM 604 HG2 LYS C 47 -8.526 14.648 1.879 1.00 0.00 H +ATOM 605 HG3 LYS C 47 -9.095 14.400 0.282 1.00 0.00 H +ATOM 606 HD2 LYS C 47 -11.388 14.269 0.990 1.00 0.00 H +ATOM 607 HD3 LYS C 47 -10.811 14.361 2.608 1.00 0.00 H +ATOM 608 HE2 LYS C 47 -11.660 16.440 2.188 1.00 0.00 H +ATOM 609 HE3 LYS C 47 -9.999 16.527 2.111 1.00 0.00 H +ATOM 610 HZ1 LYS C 47 -10.780 16.632 0.031 1.00 0.00 H +ATOM 611 HZ2 LYS C 47 -11.046 16.917 0.122 1.00 0.00 H +ATOM 612 HZ3 LYS C 47 -10.662 17.020 0.155 1.00 0.00 H +ATOM 613 N ALA C 48 -8.027 9.643 0.660 1.00 0.00 N +ATOM 614 CA ALA C 48 -7.839 8.227 0.836 1.00 0.00 C +ATOM 615 C ALA C 48 -6.533 7.852 1.506 1.00 0.00 C +ATOM 616 O ALA C 48 -6.339 6.717 1.918 1.00 0.00 O +ATOM 617 CB ALA C 48 -7.896 7.586 -0.538 1.00 0.00 C +ATOM 618 H ALA C 48 -8.123 10.010 -0.265 1.00 0.00 H +ATOM 619 HA ALA C 48 -8.660 7.847 1.433 1.00 0.00 H +ATOM 620 HB1 ALA C 48 -7.104 7.983 -1.161 1.00 0.00 H +ATOM 621 HB2 ALA C 48 -7.766 6.518 -0.448 1.00 0.00 H +ATOM 622 HB3 ALA C 48 -8.840 7.790 -1.016 1.00 0.00 H +ATOM 623 N ALA C 49 -5.614 8.808 1.636 1.00 0.00 N +ATOM 624 CA ALA C 49 -4.225 8.645 1.971 1.00 0.00 C +ATOM 625 C ALA C 49 -4.073 8.140 3.392 1.00 0.00 C +ATOM 626 O ALA C 49 -4.022 6.935 3.597 1.00 0.00 O +ATOM 627 CB ALA C 49 -3.447 9.893 1.595 1.00 0.00 C +ATOM 628 H ALA C 49 -5.926 9.727 1.394 1.00 0.00 H +ATOM 629 HA ALA C 49 -3.819 7.851 1.358 1.00 0.00 H +ATOM 630 HB1 ALA C 49 -3.436 9.941 0.518 1.00 0.00 H +ATOM 631 HB2 ALA C 49 -3.860 10.796 2.015 1.00 0.00 H +ATOM 632 HB3 ALA C 49 -2.436 9.786 1.933 1.00 0.00 H +ATOM 633 N ALA C 50 -4.015 8.999 4.402 1.00 0.00 N +ATOM 634 CA ALA C 50 -3.833 8.532 5.756 1.00 0.00 C +ATOM 635 C ALA C 50 -4.911 7.573 6.225 1.00 0.00 C +ATOM 636 O ALA C 50 -4.648 6.643 6.969 1.00 0.00 O +ATOM 637 CB ALA C 50 -3.698 9.722 6.683 1.00 0.00 C +ATOM 638 H ALA C 50 -4.040 9.983 4.216 1.00 0.00 H +ATOM 639 HA ALA C 50 -2.896 7.996 5.747 1.00 0.00 H +ATOM 640 HB1 ALA C 50 -3.667 9.441 7.647 1.00 0.00 H +ATOM 641 HB2 ALA C 50 -2.842 10.246 6.509 1.00 0.00 H +ATOM 642 HB3 ALA C 50 -4.485 10.346 6.613 1.00 0.00 H +ATOM 643 N ALA C 51 -6.127 7.691 5.701 1.00 0.00 N +ATOM 644 CA ALA C 51 -7.238 6.810 5.956 1.00 0.00 C +ATOM 645 C ALA C 51 -7.029 5.371 5.529 1.00 0.00 C +ATOM 646 O ALA C 51 -7.700 4.511 6.040 1.00 0.00 O +ATOM 647 CB ALA C 51 -8.488 7.397 5.327 1.00 0.00 C +ATOM 648 H ALA C 51 -6.212 8.450 5.059 1.00 0.00 H +ATOM 649 HA ALA C 51 -7.367 6.771 7.026 1.00 0.00 H +ATOM 650 HB1 ALA C 51 -9.351 6.825 5.611 1.00 0.00 H +ATOM 651 HB2 ALA C 51 -8.630 8.401 5.688 1.00 0.00 H +ATOM 652 HB3 ALA C 51 -8.396 7.375 4.260 1.00 0.00 H +ATOM 653 N ALA C 52 -6.067 5.061 4.684 1.00 0.00 N +ATOM 654 CA ALA C 52 -5.460 3.762 4.561 1.00 0.00 C +ATOM 655 C ALA C 52 -4.100 3.753 5.220 1.00 0.00 C +ATOM 656 O ALA C 52 -3.858 2.995 6.144 1.00 0.00 O +ATOM 657 CB ALA C 52 -5.341 3.401 3.091 1.00 0.00 C +ATOM 658 H ALA C 52 -5.613 5.834 4.250 1.00 0.00 H +ATOM 659 HA ALA C 52 -6.101 3.036 5.044 1.00 0.00 H +ATOM 660 HB1 ALA C 52 -5.097 2.777 2.832 1.00 0.00 H +ATOM 661 HB2 ALA C 52 -5.866 3.389 2.729 1.00 0.00 H +ATOM 662 HB3 ALA C 52 -4.978 3.720 2.637 1.00 0.00 H +ATOM 663 N ILE C 53 -3.178 4.581 4.732 1.00 0.00 N +ATOM 664 CA ILE C 53 -1.751 4.441 4.900 1.00 0.00 C +ATOM 665 C ILE C 53 -1.325 4.601 6.350 1.00 0.00 C +ATOM 666 O ILE C 53 -0.354 3.985 6.772 1.00 0.00 O +ATOM 667 CB ILE C 53 -0.994 5.424 4.019 1.00 0.00 C +ATOM 668 CG1 ILE C 53 -1.362 5.391 2.545 1.00 0.00 C +ATOM 669 CG2 ILE C 53 0.496 5.146 4.107 1.00 0.00 C +ATOM 670 CD1 ILE C 53 -1.441 4.016 1.918 1.00 0.00 C +ATOM 671 H ILE C 53 -3.475 5.255 4.072 1.00 0.00 H +ATOM 672 HA ILE C 53 -1.468 3.426 4.637 1.00 0.00 H +ATOM 673 HB ILE C 53 -1.195 6.408 4.427 1.00 0.00 H +ATOM 674 HG12 ILE C 53 -2.324 5.888 2.424 1.00 0.00 H +ATOM 675 HG13 ILE C 53 -0.651 5.932 1.950 1.00 0.00 H +ATOM 676 HG21 ILE C 53 0.674 4.099 4.018 1.00 0.00 H +ATOM 677 HG22 ILE C 53 1.036 5.641 3.339 1.00 0.00 H +ATOM 678 HG23 ILE C 53 0.875 5.521 5.037 1.00 0.00 H +ATOM 679 HD11 ILE C 53 -1.584 3.478 2.224 1.00 0.00 H +ATOM 680 HD12 ILE C 53 -1.882 3.888 1.441 1.00 0.00 H +ATOM 681 HD13 ILE C 53 -0.926 3.743 1.615 1.00 0.00 H +ATOM 682 N LYS C 54 -2.069 5.351 7.157 1.00 0.00 N +ATOM 683 CA LYS C 54 -1.744 5.579 8.548 1.00 0.00 C +ATOM 684 C LYS C 54 -1.982 4.354 9.411 1.00 0.00 C +ATOM 685 O LYS C 54 -1.142 4.010 10.224 1.00 0.00 O +ATOM 686 CB LYS C 54 -2.487 6.829 8.992 1.00 0.00 C +ATOM 687 CG LYS C 54 -1.767 7.731 9.975 1.00 0.00 C +ATOM 688 CD LYS C 54 -1.779 7.242 11.273 1.00 0.00 C +ATOM 689 CE LYS C 54 -1.076 8.116 12.258 1.00 0.00 C +ATOM 690 NZ LYS C 54 -1.726 9.177 12.631 1.00 0.00 N +ATOM 691 H LYS C 54 -2.952 5.711 6.848 1.00 0.00 H +ATOM 692 HA LYS C 54 -0.671 5.741 8.570 1.00 0.00 H +ATOM 693 HB2 LYS C 54 -2.704 7.423 8.104 1.00 0.00 H +ATOM 694 HB3 LYS C 54 -3.448 6.515 9.367 1.00 0.00 H +ATOM 695 HG2 LYS C 54 -0.735 7.861 9.647 1.00 0.00 H +ATOM 696 HG3 LYS C 54 -2.196 8.652 9.991 1.00 0.00 H +ATOM 697 HD2 LYS C 54 -2.811 7.100 11.594 1.00 0.00 H +ATOM 698 HD3 LYS C 54 -1.353 6.381 11.261 1.00 0.00 H +ATOM 699 HE2 LYS C 54 -0.838 7.532 13.147 1.00 0.00 H +ATOM 700 HE3 LYS C 54 -0.255 8.346 11.837 1.00 0.00 H +ATOM 701 HZ1 LYS C 54 -1.645 9.678 12.661 1.00 0.00 H +ATOM 702 HZ2 LYS C 54 -2.110 9.255 12.482 1.00 0.00 H +ATOM 703 HZ3 LYS C 54 -1.915 9.426 13.050 1.00 0.00 H +ATOM 704 N ALA C 55 -3.074 3.652 9.138 1.00 0.00 N +ATOM 705 CA ALA C 55 -3.271 2.318 9.646 1.00 0.00 C +ATOM 706 C ALA C 55 -2.312 1.326 9.017 1.00 0.00 C +ATOM 707 O ALA C 55 -1.786 0.458 9.696 1.00 0.00 O +ATOM 708 CB ALA C 55 -4.715 1.895 9.466 1.00 0.00 C +ATOM 709 H ALA C 55 -3.688 3.989 8.426 1.00 0.00 H +ATOM 710 HA ALA C 55 -3.062 2.309 10.708 1.00 0.00 H +ATOM 711 HB1 ALA C 55 -4.843 0.917 9.875 1.00 0.00 H +ATOM 712 HB2 ALA C 55 -5.342 2.575 10.007 1.00 0.00 H +ATOM 713 HB3 ALA C 55 -5.002 1.889 8.429 1.00 0.00 H +ATOM 714 N ILE C 56 -2.057 1.448 7.720 1.00 0.00 N +ATOM 715 CA ILE C 56 -1.404 0.415 6.949 1.00 0.00 C +ATOM 716 C ILE C 56 0.093 0.448 7.185 1.00 0.00 C +ATOM 717 O ILE C 56 0.667 -0.621 7.328 1.00 0.00 O +ATOM 718 CB ILE C 56 -1.886 0.410 5.512 1.00 0.00 C +ATOM 719 CG1 ILE C 56 -3.267 -0.206 5.483 1.00 0.00 C +ATOM 720 CG2 ILE C 56 -0.961 -0.367 4.616 1.00 0.00 C +ATOM 721 CD1 ILE C 56 -4.011 -0.168 4.173 1.00 0.00 C +ATOM 722 H ILE C 56 -2.394 2.268 7.251 1.00 0.00 H +ATOM 723 HA ILE C 56 -1.682 -0.552 7.349 1.00 0.00 H +ATOM 724 HB ILE C 56 -1.923 1.416 5.130 1.00 0.00 H +ATOM 725 HG12 ILE C 56 -3.181 -1.244 5.803 1.00 0.00 H +ATOM 726 HG13 ILE C 56 -3.906 0.301 6.185 1.00 0.00 H +ATOM 727 HG21 ILE C 56 0.015 0.066 4.577 1.00 0.00 H +ATOM 728 HG22 ILE C 56 -0.849 -1.365 4.969 1.00 0.00 H +ATOM 729 HG23 ILE C 56 -1.341 -0.393 3.613 1.00 0.00 H +ATOM 730 HD11 ILE C 56 -3.831 -0.009 3.586 1.00 0.00 H +ATOM 731 HD12 ILE C 56 -4.299 -0.650 3.916 1.00 0.00 H +ATOM 732 HD13 ILE C 56 -4.468 0.150 4.068 1.00 0.00 H +ATOM 733 N ALA C 57 0.739 1.588 7.411 1.00 0.00 N +ATOM 734 CA ALA C 57 2.125 1.638 7.820 1.00 0.00 C +ATOM 735 C ALA C 57 2.397 1.012 9.175 1.00 0.00 C +ATOM 736 O ALA C 57 3.517 0.637 9.462 1.00 0.00 O +ATOM 737 CB ALA C 57 2.627 3.070 7.719 1.00 0.00 C +ATOM 738 H ALA C 57 0.180 2.415 7.327 1.00 0.00 H +ATOM 739 HA ALA C 57 2.705 1.079 7.098 1.00 0.00 H +ATOM 740 HB1 ALA C 57 2.436 3.437 6.727 1.00 0.00 H +ATOM 741 HB2 ALA C 57 2.120 3.690 8.438 1.00 0.00 H +ATOM 742 HB3 ALA C 57 3.684 3.086 7.918 1.00 0.00 H +ATOM 743 N ALA C 58 1.366 0.841 9.977 1.00 0.00 N +ATOM 744 CA ALA C 58 1.353 0.119 11.227 1.00 0.00 C +ATOM 745 C ALA C 58 1.005 -1.345 11.065 1.00 0.00 C +ATOM 746 O ALA C 58 1.628 -2.183 11.689 1.00 0.00 O +ATOM 747 CB ALA C 58 0.450 0.804 12.229 1.00 0.00 C +ATOM 748 H ALA C 58 0.500 1.177 9.611 1.00 0.00 H +ATOM 749 HA ALA C 58 2.345 0.191 11.647 1.00 0.00 H +ATOM 750 HB1 ALA C 58 0.787 1.629 12.483 1.00 0.00 H +ATOM 751 HB2 ALA C 58 -0.462 0.947 11.979 1.00 0.00 H +ATOM 752 HB3 ALA C 58 0.401 0.311 13.045 1.00 0.00 H +ATOM 753 N ILE C 59 0.097 -1.687 10.159 1.00 0.00 N +ATOM 754 CA ILE C 59 -0.231 -3.027 9.726 1.00 0.00 C +ATOM 755 C ILE C 59 0.945 -3.682 9.028 1.00 0.00 C +ATOM 756 O ILE C 59 1.216 -4.860 9.224 1.00 0.00 O +ATOM 757 CB ILE C 59 -1.499 -3.053 8.894 1.00 0.00 C +ATOM 758 CG1 ILE C 59 -2.699 -2.735 9.769 1.00 0.00 C +ATOM 759 CG2 ILE C 59 -1.750 -4.329 8.111 1.00 0.00 C +ATOM 760 CD1 ILE C 59 -3.835 -2.064 9.022 1.00 0.00 C +ATOM 761 H ILE C 59 -0.373 -0.905 9.781 1.00 0.00 H +ATOM 762 HA ILE C 59 -0.415 -3.646 10.592 1.00 0.00 H +ATOM 763 HB ILE C 59 -1.371 -2.275 8.162 1.00 0.00 H +ATOM 764 HG12 ILE C 59 -3.065 -3.659 10.218 1.00 0.00 H +ATOM 765 HG13 ILE C 59 -2.388 -2.091 10.581 1.00 0.00 H +ATOM 766 HG21 ILE C 59 -1.857 -5.142 8.802 1.00 0.00 H +ATOM 767 HG22 ILE C 59 -2.660 -4.218 7.537 1.00 0.00 H +ATOM 768 HG23 ILE C 59 -0.931 -4.511 7.430 1.00 0.00 H +ATOM 769 HD11 ILE C 59 -3.941 -1.732 8.678 1.00 0.00 H +ATOM 770 HD12 ILE C 59 -4.212 -2.175 8.733 1.00 0.00 H +ATOM 771 HD13 ILE C 59 -4.217 -1.813 9.140 1.00 0.00 H +ATOM 772 N ILE C 60 1.756 -2.944 8.272 1.00 0.00 N +ATOM 773 CA ILE C 60 3.001 -3.381 7.681 1.00 0.00 C +ATOM 774 C ILE C 60 3.970 -3.887 8.733 1.00 0.00 C +ATOM 775 O ILE C 60 4.484 -4.988 8.605 1.00 0.00 O +ATOM 776 CB ILE C 60 3.550 -2.231 6.850 1.00 0.00 C +ATOM 777 CG1 ILE C 60 2.739 -2.203 5.570 1.00 0.00 C +ATOM 778 CG2 ILE C 60 5.028 -2.349 6.520 1.00 0.00 C +ATOM 779 CD1 ILE C 60 3.149 -1.197 4.513 1.00 0.00 C +ATOM 780 H ILE C 60 1.486 -1.999 8.081 1.00 0.00 H +ATOM 781 HA ILE C 60 2.811 -4.227 7.028 1.00 0.00 H +ATOM 782 HB ILE C 60 3.415 -1.327 7.430 1.00 0.00 H +ATOM 783 HG12 ILE C 60 2.797 -3.194 5.120 1.00 0.00 H +ATOM 784 HG13 ILE C 60 1.705 -2.058 5.828 1.00 0.00 H +ATOM 785 HG21 ILE C 60 5.391 -1.457 6.066 1.00 0.00 H +ATOM 786 HG22 ILE C 60 5.653 -2.494 7.377 1.00 0.00 H +ATOM 787 HG23 ILE C 60 5.188 -3.193 5.886 1.00 0.00 H +ATOM 788 HD11 ILE C 60 3.950 -1.481 4.089 1.00 0.00 H +ATOM 789 HD12 ILE C 60 2.517 -1.117 3.807 1.00 0.00 H +ATOM 790 HD13 ILE C 60 3.276 -0.325 4.843 1.00 0.00 H +ATOM 791 N LYS C 61 4.199 -3.053 9.745 1.00 0.00 N +ATOM 792 CA LYS C 61 5.018 -3.334 10.895 1.00 0.00 C +ATOM 793 C LYS C 61 4.540 -4.532 11.691 1.00 0.00 C +ATOM 794 O LYS C 61 5.345 -5.337 12.087 1.00 0.00 O +ATOM 795 CB LYS C 61 5.048 -2.085 11.762 1.00 0.00 C +ATOM 796 CG LYS C 61 5.981 -1.041 11.196 1.00 0.00 C +ATOM 797 CD LYS C 61 5.925 0.227 12.020 1.00 0.00 C +ATOM 798 CE LYS C 61 6.738 1.342 11.430 1.00 0.00 C +ATOM 799 NZ LYS C 61 6.119 1.913 10.265 1.00 0.00 N +ATOM 800 H LYS C 61 3.742 -2.166 9.694 1.00 0.00 H +ATOM 801 HA LYS C 61 6.027 -3.557 10.569 1.00 0.00 H +ATOM 802 HB2 LYS C 61 4.043 -1.670 11.828 1.00 0.00 H +ATOM 803 HB3 LYS C 61 5.331 -2.334 12.768 1.00 0.00 H +ATOM 804 HG2 LYS C 61 7.002 -1.422 11.167 1.00 0.00 H +ATOM 805 HG3 LYS C 61 5.676 -0.835 10.190 1.00 0.00 H +ATOM 806 HD2 LYS C 61 4.888 0.549 12.122 1.00 0.00 H +ATOM 807 HD3 LYS C 61 6.291 0.014 12.992 1.00 0.00 H +ATOM 808 HE2 LYS C 61 6.878 2.123 12.178 1.00 0.00 H +ATOM 809 HE3 LYS C 61 7.696 0.967 11.199 1.00 0.00 H +ATOM 810 HZ1 LYS C 61 6.578 2.690 9.910 1.00 0.00 H +ATOM 811 HZ2 LYS C 61 6.033 1.278 9.546 1.00 0.00 H +ATOM 812 HZ3 LYS C 61 5.235 2.223 10.480 1.00 0.00 H +ATOM 813 N ALA C 62 3.238 -4.721 11.836 1.00 0.00 N +ATOM 814 CA ALA C 62 2.619 -5.850 12.484 1.00 0.00 C +ATOM 815 C ALA C 62 2.630 -7.116 11.649 1.00 0.00 C +ATOM 816 O ALA C 62 2.780 -8.198 12.158 1.00 0.00 O +ATOM 817 CB ALA C 62 1.219 -5.525 12.947 1.00 0.00 C +ATOM 818 H ALA C 62 2.622 -4.035 11.458 1.00 0.00 H +ATOM 819 HA ALA C 62 3.197 -6.050 13.371 1.00 0.00 H +ATOM 820 HB1 ALA C 62 0.966 -5.002 12.861 1.00 0.00 H +ATOM 821 HB2 ALA C 62 0.646 -5.750 12.771 1.00 0.00 H +ATOM 822 HB3 ALA C 62 0.970 -5.579 13.521 1.00 0.00 H +ATOM 823 N GLY C 63 2.482 -6.984 10.354 1.00 0.00 N +ATOM 824 CA GLY C 63 2.480 -8.041 9.370 1.00 0.00 C +ATOM 825 C GLY C 63 3.845 -8.624 9.093 1.00 0.00 C +ATOM 826 O GLY C 63 3.944 -9.755 8.662 1.00 0.00 O +ATOM 827 H GLY C 63 2.252 -6.070 10.071 1.00 0.00 H +ATOM 828 HA2 GLY C 63 1.838 -8.835 9.698 1.00 0.00 H +ATOM 829 HA3 GLY C 63 2.057 -7.656 8.453 1.00 0.00 H +ATOM 830 N GLY C 64 4.908 -7.873 9.309 1.00 0.00 N +ATOM 831 CA GLY C 64 6.257 -8.308 9.116 1.00 0.00 C +ATOM 832 C GLY C 64 6.676 -8.404 7.666 1.00 0.00 C +ATOM 833 O GLY C 64 7.263 -9.390 7.256 1.00 0.00 O +ATOM 834 H GLY C 64 4.700 -6.963 9.616 1.00 0.00 H +ATOM 835 HA2 GLY C 64 6.902 -7.593 9.586 1.00 0.00 H +ATOM 836 HA3 GLY C 64 6.414 -9.260 9.598 1.00 0.00 H +ATOM 837 N TYR C 65 6.311 -7.444 6.820 1.00 0.00 N +ATOM 838 CA TYR C 65 6.676 -7.315 5.435 1.00 0.00 C +ATOM 839 C TYR C 65 8.151 -7.113 5.226 1.00 0.00 C +ATOM 840 O TYR C 65 8.670 -7.416 4.205 1.00 0.00 O +ATOM 841 CB TYR C 65 5.903 -6.119 4.911 1.00 0.00 C +ATOM 842 CG TYR C 65 4.570 -6.428 4.289 1.00 0.00 C +ATOM 843 CD1 TYR C 65 4.407 -7.236 3.181 1.00 0.00 C +ATOM 844 CD2 TYR C 65 3.472 -5.741 4.781 1.00 0.00 C +ATOM 845 CE1 TYR C 65 3.147 -7.377 2.599 1.00 0.00 C +ATOM 846 CE2 TYR C 65 2.220 -5.830 4.182 1.00 0.00 C +ATOM 847 CZ TYR C 65 2.045 -6.672 3.082 1.00 0.00 C +ATOM 848 OH TYR C 65 0.810 -6.849 2.567 1.00 0.00 O +ATOM 849 H TYR C 65 5.831 -6.675 7.248 1.00 0.00 H +ATOM 850 HA TYR C 65 6.364 -8.183 4.875 1.00 0.00 H +ATOM 851 HB2 TYR C 65 5.741 -5.438 5.747 1.00 0.00 H +ATOM 852 HB3 TYR C 65 6.457 -5.553 4.173 1.00 0.00 H +ATOM 853 HD1 TYR C 65 5.215 -7.801 2.796 1.00 0.00 H +ATOM 854 HD2 TYR C 65 3.616 -5.142 5.633 1.00 0.00 H +ATOM 855 HE1 TYR C 65 2.994 -8.017 1.759 1.00 0.00 H +ATOM 856 HE2 TYR C 65 1.414 -5.268 4.606 1.00 0.00 H +ATOM 857 HH TYR C 65 0.254 -7.242 3.210 1.00 0.00 H +HETATM 858 N NH2 C 66 8.869 -6.609 6.158 1.00 0.00 N +HETATM 859 HN1 NH2 C 66 9.836 -6.494 5.988 1.00 0.00 H +HETATM 860 HN2 NH2 C 66 8.436 -6.266 6.939 1.00 0.00 H +TER 861 NH2 C 66 +HETATM 862 C ACE D 67 6.859 -11.385 3.643 1.00 0.00 C +HETATM 863 O ACE D 67 6.701 -10.292 3.159 1.00 0.00 O +HETATM 864 CH3 ACE D 67 8.099 -11.697 4.421 1.00 0.00 C +HETATM 865 H1 ACE D 67 8.288 -12.154 4.620 1.00 0.00 H +HETATM 866 H2 ACE D 67 8.699 -11.651 4.378 1.00 0.00 H +HETATM 867 H3 ACE D 67 8.198 -11.497 4.837 1.00 0.00 H +ATOM 868 N ALA D 68 5.957 -12.338 3.551 1.00 0.00 N +ATOM 869 CA ALA D 68 4.714 -12.241 2.841 1.00 0.00 C +ATOM 870 C ALA D 68 3.536 -12.840 3.578 1.00 0.00 C +ATOM 871 O ALA D 68 2.493 -13.073 2.990 1.00 0.00 O +ATOM 872 CB ALA D 68 4.906 -12.813 1.457 1.00 0.00 C +ATOM 873 H ALA D 68 6.195 -13.216 3.955 1.00 0.00 H +ATOM 874 HA ALA D 68 4.491 -11.198 2.722 1.00 0.00 H +ATOM 875 HB1 ALA D 68 5.754 -12.353 0.989 1.00 0.00 H +ATOM 876 HB2 ALA D 68 5.063 -13.870 1.518 1.00 0.00 H +ATOM 877 HB3 ALA D 68 4.039 -12.638 0.845 1.00 0.00 H +ATOM 878 N LYS D 69 3.631 -13.008 4.889 1.00 0.00 N +ATOM 879 CA LYS D 69 2.527 -13.318 5.763 1.00 0.00 C +ATOM 880 C LYS D 69 1.430 -12.276 5.689 1.00 0.00 C +ATOM 881 O LYS D 69 0.275 -12.589 5.545 1.00 0.00 O +ATOM 882 CB LYS D 69 3.034 -13.325 7.186 1.00 0.00 C +ATOM 883 CG LYS D 69 4.083 -14.349 7.541 1.00 0.00 C +ATOM 884 CD LYS D 69 4.480 -14.396 8.976 1.00 0.00 C +ATOM 885 CE LYS D 69 5.183 -13.171 9.404 1.00 0.00 C +ATOM 886 NZ LYS D 69 5.689 -13.254 10.710 1.00 0.00 N +ATOM 887 H LYS D 69 4.488 -12.731 5.297 1.00 0.00 H +ATOM 888 HA LYS D 69 2.100 -14.281 5.539 1.00 0.00 H +ATOM 889 HB2 LYS D 69 3.434 -12.337 7.413 1.00 0.00 H +ATOM 890 HB3 LYS D 69 2.180 -13.476 7.807 1.00 0.00 H +ATOM 891 HG2 LYS D 69 3.704 -15.332 7.261 1.00 0.00 H +ATOM 892 HG3 LYS D 69 4.953 -14.195 6.957 1.00 0.00 H +ATOM 893 HD2 LYS D 69 3.603 -14.564 9.601 1.00 0.00 H +ATOM 894 HD3 LYS D 69 5.167 -15.218 9.104 1.00 0.00 H +ATOM 895 HE2 LYS D 69 5.998 -12.959 8.712 1.00 0.00 H +ATOM 896 HE3 LYS D 69 4.520 -12.378 9.363 1.00 0.00 H +ATOM 897 HZ1 LYS D 69 5.995 -12.459 11.062 1.00 0.00 H +ATOM 898 HZ2 LYS D 69 5.054 -13.498 11.294 1.00 0.00 H +ATOM 899 HZ3 LYS D 69 6.347 -13.873 10.792 1.00 0.00 H +ATOM 900 N ALA D 70 1.792 -11.006 5.676 1.00 0.00 N +ATOM 901 CA ALA D 70 0.952 -9.832 5.610 1.00 0.00 C +ATOM 902 C ALA D 70 0.197 -9.672 4.308 1.00 0.00 C +ATOM 903 O ALA D 70 -0.607 -8.765 4.153 1.00 0.00 O +ATOM 904 CB ALA D 70 1.876 -8.648 5.818 1.00 0.00 C +ATOM 905 H ALA D 70 2.763 -10.876 5.770 1.00 0.00 H +ATOM 906 HA ALA D 70 0.256 -9.866 6.434 1.00 0.00 H +ATOM 907 HB1 ALA D 70 2.443 -8.796 6.711 1.00 0.00 H +ATOM 908 HB2 ALA D 70 2.566 -8.601 4.993 1.00 0.00 H +ATOM 909 HB3 ALA D 70 1.329 -7.718 5.895 1.00 0.00 H +ATOM 910 N ALA D 71 0.516 -10.495 3.322 1.00 0.00 N +ATOM 911 CA ALA D 71 0.298 -10.248 1.914 1.00 0.00 C +ATOM 912 C ALA D 71 -1.038 -10.686 1.346 1.00 0.00 C +ATOM 913 O ALA D 71 -1.207 -10.673 0.133 1.00 0.00 O +ATOM 914 CB ALA D 71 1.495 -10.745 1.122 1.00 0.00 C +ATOM 915 H ALA D 71 1.055 -11.282 3.629 1.00 0.00 H +ATOM 916 HA ALA D 71 0.253 -9.174 1.790 1.00 0.00 H +ATOM 917 HB1 ALA D 71 2.404 -10.438 1.623 1.00 0.00 H +ATOM 918 HB2 ALA D 71 1.441 -11.818 1.044 1.00 0.00 H +ATOM 919 HB3 ALA D 71 1.475 -10.316 0.134 1.00 0.00 H +ATOM 920 N ALA D 72 -1.994 -11.027 2.196 1.00 0.00 N +ATOM 921 CA ALA D 72 -3.406 -10.936 1.910 1.00 0.00 C +ATOM 922 C ALA D 72 -3.988 -9.818 2.753 1.00 0.00 C +ATOM 923 O ALA D 72 -4.512 -8.846 2.242 1.00 0.00 O +ATOM 924 CB ALA D 72 -4.071 -12.296 2.054 1.00 0.00 C +ATOM 925 H ALA D 72 -1.744 -11.143 3.145 1.00 0.00 H +ATOM 926 HA ALA D 72 -3.519 -10.604 0.881 1.00 0.00 H +ATOM 927 HB1 ALA D 72 -5.050 -12.265 1.728 1.00 0.00 H +ATOM 928 HB2 ALA D 72 -3.603 -13.023 1.504 1.00 0.00 H +ATOM 929 HB3 ALA D 72 -4.074 -12.605 3.045 1.00 0.00 H +ATOM 930 N ALA D 73 -3.880 -9.860 4.073 1.00 0.00 N +ATOM 931 CA ALA D 73 -4.598 -9.051 5.027 1.00 0.00 C +ATOM 932 C ALA D 73 -4.442 -7.556 4.833 1.00 0.00 C +ATOM 933 O ALA D 73 -5.431 -6.852 4.898 1.00 0.00 O +ATOM 934 CB ALA D 73 -4.109 -9.456 6.394 1.00 0.00 C +ATOM 935 H ALA D 73 -3.295 -10.602 4.408 1.00 0.00 H +ATOM 936 HA ALA D 73 -5.653 -9.264 4.943 1.00 0.00 H +ATOM 937 HB1 ALA D 73 -3.050 -9.358 6.465 1.00 0.00 H +ATOM 938 HB2 ALA D 73 -4.591 -8.867 7.135 1.00 0.00 H +ATOM 939 HB3 ALA D 73 -4.325 -10.483 6.560 1.00 0.00 H +ATOM 940 N ALA D 74 -3.235 -7.078 4.569 1.00 0.00 N +ATOM 941 CA ALA D 74 -3.026 -5.665 4.350 1.00 0.00 C +ATOM 942 C ALA D 74 -3.427 -5.238 2.953 1.00 0.00 C +ATOM 943 O ALA D 74 -3.873 -4.129 2.733 1.00 0.00 O +ATOM 944 CB ALA D 74 -1.569 -5.319 4.596 1.00 0.00 C +ATOM 945 H ALA D 74 -2.499 -7.735 4.385 1.00 0.00 H +ATOM 946 HA ALA D 74 -3.648 -5.133 5.061 1.00 0.00 H +ATOM 947 HB1 ALA D 74 -0.988 -5.553 3.742 1.00 0.00 H +ATOM 948 HB2 ALA D 74 -1.493 -4.280 4.771 1.00 0.00 H +ATOM 949 HB3 ALA D 74 -1.174 -5.834 5.451 1.00 0.00 H +ATOM 950 N ILE D 75 -3.254 -6.117 1.972 1.00 0.00 N +ATOM 951 CA ILE D 75 -3.604 -5.890 0.589 1.00 0.00 C +ATOM 952 C ILE D 75 -5.109 -5.831 0.396 1.00 0.00 C +ATOM 953 O ILE D 75 -5.622 -5.012 -0.350 1.00 0.00 O +ATOM 954 CB ILE D 75 -3.051 -7.011 -0.275 1.00 0.00 C +ATOM 955 CG1 ILE D 75 -1.561 -7.220 -0.056 1.00 0.00 C +ATOM 956 CG2 ILE D 75 -3.409 -6.804 -1.735 1.00 0.00 C +ATOM 957 CD1 ILE D 75 -0.724 -5.991 -0.335 1.00 0.00 C +ATOM 958 H ILE D 75 -2.956 -7.015 2.244 1.00 0.00 H +ATOM 959 HA ILE D 75 -3.190 -4.957 0.231 1.00 0.00 H +ATOM 960 HB ILE D 75 -3.590 -7.905 0.020 1.00 0.00 H +ATOM 961 HG12 ILE D 75 -1.391 -7.547 0.970 1.00 0.00 H +ATOM 962 HG13 ILE D 75 -1.229 -8.010 -0.714 1.00 0.00 H +ATOM 963 HG21 ILE D 75 -3.205 -5.793 -2.026 1.00 0.00 H +ATOM 964 HG22 ILE D 75 -2.854 -7.487 -2.335 1.00 0.00 H +ATOM 965 HG23 ILE D 75 -4.447 -7.045 -1.853 1.00 0.00 H +ATOM 966 HD11 ILE D 75 -0.928 -5.259 0.387 1.00 0.00 H +ATOM 967 HD12 ILE D 75 0.308 -6.205 -0.324 1.00 0.00 H +ATOM 968 HD13 ILE D 75 -0.949 -5.593 -1.281 1.00 0.00 H +ATOM 969 N LYS D 76 -5.816 -6.692 1.119 1.00 0.00 N +ATOM 970 CA LYS D 76 -7.249 -6.846 1.043 1.00 0.00 C +ATOM 971 C LYS D 76 -7.983 -5.678 1.668 1.00 0.00 C +ATOM 972 O LYS D 76 -9.023 -5.306 1.158 1.00 0.00 O +ATOM 973 CB LYS D 76 -7.588 -8.150 1.747 1.00 0.00 C +ATOM 974 CG LYS D 76 -7.414 -9.358 0.855 1.00 0.00 C +ATOM 975 CD LYS D 76 -7.662 -10.640 1.598 1.00 0.00 C +ATOM 976 CE LYS D 76 -9.123 -10.788 1.943 1.00 0.00 C +ATOM 977 NZ LYS D 76 -9.376 -12.046 2.582 1.00 0.00 N +ATOM 978 H LYS D 76 -5.294 -7.379 1.624 1.00 0.00 H +ATOM 979 HA LYS D 76 -7.559 -6.834 0.006 1.00 0.00 H +ATOM 980 HB2 LYS D 76 -6.965 -8.261 2.635 1.00 0.00 H +ATOM 981 HB3 LYS D 76 -8.616 -8.089 2.068 1.00 0.00 H +ATOM 982 HG2 LYS D 76 -8.085 -9.286 -0.001 1.00 0.00 H +ATOM 983 HG3 LYS D 76 -6.399 -9.388 0.488 1.00 0.00 H +ATOM 984 HD2 LYS D 76 -7.345 -11.483 0.985 1.00 0.00 H +ATOM 985 HD3 LYS D 76 -7.076 -10.672 2.481 1.00 0.00 H +ATOM 986 HE2 LYS D 76 -9.445 -9.966 2.581 1.00 0.00 H +ATOM 987 HE3 LYS D 76 -9.685 -10.761 1.045 1.00 0.00 H +ATOM 988 HZ1 LYS D 76 -9.401 -12.678 2.118 1.00 0.00 H +ATOM 989 HZ2 LYS D 76 -8.830 -12.347 3.172 1.00 0.00 H +ATOM 990 HZ3 LYS D 76 -10.048 -12.073 2.952 1.00 0.00 H +ATOM 991 N ALA D 77 -7.355 -5.076 2.674 1.00 0.00 N +ATOM 992 CA ALA D 77 -7.649 -3.732 3.104 1.00 0.00 C +ATOM 993 C ALA D 77 -7.445 -2.732 1.980 1.00 0.00 C +ATOM 994 O ALA D 77 -8.405 -2.109 1.547 1.00 0.00 O +ATOM 995 CB ALA D 77 -6.852 -3.474 4.372 1.00 0.00 C +ATOM 996 H ALA D 77 -6.588 -5.565 3.093 1.00 0.00 H +ATOM 997 HA ALA D 77 -8.701 -3.684 3.339 1.00 0.00 H +ATOM 998 HB1 ALA D 77 -7.187 -2.547 4.785 1.00 0.00 H +ATOM 999 HB2 ALA D 77 -7.002 -4.257 5.069 1.00 0.00 H +ATOM 1000 HB3 ALA D 77 -5.812 -3.390 4.195 1.00 0.00 H +ATOM 1001 N ILE D 78 -6.228 -2.594 1.461 1.00 0.00 N +ATOM 1002 CA ILE D 78 -5.860 -1.513 0.576 1.00 0.00 C +ATOM 1003 C ILE D 78 -6.566 -1.614 -0.764 1.00 0.00 C +ATOM 1004 O ILE D 78 -7.100 -0.612 -1.221 1.00 0.00 O +ATOM 1005 CB ILE D 78 -4.348 -1.359 0.500 1.00 0.00 C +ATOM 1006 CG1 ILE D 78 -4.028 0.118 0.431 1.00 0.00 C +ATOM 1007 CG2 ILE D 78 -3.647 -2.112 -0.610 1.00 0.00 C +ATOM 1008 CD1 ILE D 78 -2.565 0.488 0.419 1.00 0.00 C +ATOM 1009 H ILE D 78 -5.532 -3.279 1.693 1.00 0.00 H +ATOM 1010 HA ILE D 78 -6.224 -0.576 0.982 1.00 0.00 H +ATOM 1011 HB ILE D 78 -3.937 -1.695 1.439 1.00 0.00 H +ATOM 1012 HG12 ILE D 78 -4.496 0.534 -0.461 1.00 0.00 H +ATOM 1013 HG13 ILE D 78 -4.492 0.574 1.286 1.00 0.00 H +ATOM 1014 HG21 ILE D 78 -3.883 -1.660 -1.552 1.00 0.00 H +ATOM 1015 HG22 ILE D 78 -2.583 -2.102 -0.444 1.00 0.00 H +ATOM 1016 HG23 ILE D 78 -3.958 -3.135 -0.594 1.00 0.00 H +ATOM 1017 HD11 ILE D 78 -2.111 0.231 -0.491 1.00 0.00 H +ATOM 1018 HD12 ILE D 78 -2.463 1.533 0.550 1.00 0.00 H +ATOM 1019 HD13 ILE D 78 -2.030 0.000 1.199 1.00 0.00 H +ATOM 1020 N ALA D 79 -6.698 -2.789 -1.378 1.00 0.00 N +ATOM 1021 CA ALA D 79 -7.338 -2.870 -2.671 1.00 0.00 C +ATOM 1022 C ALA D 79 -8.816 -2.524 -2.656 1.00 0.00 C +ATOM 1023 O ALA D 79 -9.343 -2.141 -3.684 1.00 0.00 O +ATOM 1024 CB ALA D 79 -7.061 -4.248 -3.251 1.00 0.00 C +ATOM 1025 H ALA D 79 -6.318 -3.579 -0.886 1.00 0.00 H +ATOM 1026 HA ALA D 79 -6.870 -2.152 -3.335 1.00 0.00 H +ATOM 1027 HB1 ALA D 79 -7.612 -4.982 -2.702 1.00 0.00 H +ATOM 1028 HB2 ALA D 79 -7.409 -4.249 -4.265 1.00 0.00 H +ATOM 1029 HB3 ALA D 79 -6.003 -4.411 -3.210 1.00 0.00 H +ATOM 1030 N ALA D 80 -9.449 -2.549 -1.486 1.00 0.00 N +ATOM 1031 CA ALA D 80 -10.796 -2.076 -1.253 1.00 0.00 C +ATOM 1032 C ALA D 80 -10.828 -0.598 -0.914 1.00 0.00 C +ATOM 1033 O ALA D 80 -11.627 0.135 -1.466 1.00 0.00 O +ATOM 1034 CB ALA D 80 -11.409 -2.941 -0.169 1.00 0.00 C +ATOM 1035 H ALA D 80 -8.853 -2.751 -0.707 1.00 0.00 H +ATOM 1036 HA ALA D 80 -11.382 -2.190 -2.155 1.00 0.00 H +ATOM 1037 HB1 ALA D 80 -10.900 -2.847 0.722 1.00 0.00 H +ATOM 1038 HB2 ALA D 80 -12.421 -2.712 -0.047 1.00 0.00 H +ATOM 1039 HB3 ALA D 80 -11.371 -3.946 -0.420 1.00 0.00 H +ATOM 1040 N ILE D 81 -9.925 -0.151 -0.053 1.00 0.00 N +ATOM 1041 CA ILE D 81 -9.744 1.220 0.366 1.00 0.00 C +ATOM 1042 C ILE D 81 -9.307 2.079 -0.807 1.00 0.00 C +ATOM 1043 O ILE D 81 -9.691 3.236 -0.891 1.00 0.00 O +ATOM 1044 CB ILE D 81 -8.823 1.300 1.571 1.00 0.00 C +ATOM 1045 CG1 ILE D 81 -9.398 0.590 2.790 1.00 0.00 C +ATOM 1046 CG2 ILE D 81 -8.539 2.740 1.960 1.00 0.00 C +ATOM 1047 CD1 ILE D 81 -8.393 0.214 3.863 1.00 0.00 C +ATOM 1048 H ILE D 81 -9.275 -0.837 0.239 1.00 0.00 H +ATOM 1049 HA ILE D 81 -10.716 1.580 0.684 1.00 0.00 H +ATOM 1050 HB ILE D 81 -7.879 0.827 1.333 1.00 0.00 H +ATOM 1051 HG12 ILE D 81 -10.155 1.236 3.235 1.00 0.00 H +ATOM 1052 HG13 ILE D 81 -9.903 -0.318 2.490 1.00 0.00 H +ATOM 1053 HG21 ILE D 81 -9.429 3.316 2.002 1.00 0.00 H +ATOM 1054 HG22 ILE D 81 -8.020 2.854 2.880 1.00 0.00 H +ATOM 1055 HG23 ILE D 81 -7.937 3.198 1.211 1.00 0.00 H +ATOM 1056 HD11 ILE D 81 -7.571 -0.344 3.478 1.00 0.00 H +ATOM 1057 HD12 ILE D 81 -8.004 1.066 4.383 1.00 0.00 H +ATOM 1058 HD13 ILE D 81 -8.873 -0.394 4.594 1.00 0.00 H +ATOM 1059 N ILE D 82 -8.582 1.519 -1.773 1.00 0.00 N +ATOM 1060 CA ILE D 82 -8.233 2.190 -3.003 1.00 0.00 C +ATOM 1061 C ILE D 82 -9.486 2.562 -3.777 1.00 0.00 C +ATOM 1062 O ILE D 82 -9.666 3.714 -4.143 1.00 0.00 O +ATOM 1063 CB ILE D 82 -7.255 1.366 -3.828 1.00 0.00 C +ATOM 1064 CG1 ILE D 82 -5.874 1.383 -3.199 1.00 0.00 C +ATOM 1065 CG2 ILE D 82 -7.201 1.861 -5.266 1.00 0.00 C +ATOM 1066 CD1 ILE D 82 -4.859 0.445 -3.791 1.00 0.00 C +ATOM 1067 H ILE D 82 -8.259 0.583 -1.662 1.00 0.00 H +ATOM 1068 HA ILE D 82 -7.761 3.131 -2.736 1.00 0.00 H +ATOM 1069 HB ILE D 82 -7.624 0.344 -3.820 1.00 0.00 H +ATOM 1070 HG12 ILE D 82 -5.487 2.399 -3.282 1.00 0.00 H +ATOM 1071 HG13 ILE D 82 -5.913 1.165 -2.145 1.00 0.00 H +ATOM 1072 HG21 ILE D 82 -8.123 1.621 -5.756 1.00 0.00 H +ATOM 1073 HG22 ILE D 82 -6.992 2.908 -5.334 1.00 0.00 H +ATOM 1074 HG23 ILE D 82 -6.444 1.339 -5.820 1.00 0.00 H +ATOM 1075 HD11 ILE D 82 -4.634 0.749 -4.750 1.00 0.00 H +ATOM 1076 HD12 ILE D 82 -4.007 0.466 -3.190 1.00 0.00 H +ATOM 1077 HD13 ILE D 82 -5.220 -0.493 -3.773 1.00 0.00 H +ATOM 1078 N LYS D 83 -10.356 1.587 -4.003 1.00 0.00 N +ATOM 1079 CA LYS D 83 -11.646 1.785 -4.620 1.00 0.00 C +ATOM 1080 C LYS D 83 -12.575 2.699 -3.845 1.00 0.00 C +ATOM 1081 O LYS D 83 -13.200 3.566 -4.424 1.00 0.00 O +ATOM 1082 CB LYS D 83 -12.290 0.437 -4.904 1.00 0.00 C +ATOM 1083 CG LYS D 83 -13.476 0.455 -5.840 1.00 0.00 C +ATOM 1084 CD LYS D 83 -13.862 -0.930 -6.307 1.00 0.00 C +ATOM 1085 CE LYS D 83 -14.388 -1.827 -5.223 1.00 0.00 C +ATOM 1086 NZ LYS D 83 -15.672 -1.627 -4.861 1.00 0.00 N +ATOM 1087 H LYS D 83 -10.110 0.689 -3.628 1.00 0.00 H +ATOM 1088 HA LYS D 83 -11.523 2.239 -5.597 1.00 0.00 H +ATOM 1089 HB2 LYS D 83 -11.534 -0.221 -5.333 1.00 0.00 H +ATOM 1090 HB3 LYS D 83 -12.563 0.005 -3.956 1.00 0.00 H +ATOM 1091 HG2 LYS D 83 -14.324 0.924 -5.341 1.00 0.00 H +ATOM 1092 HG3 LYS D 83 -13.253 1.031 -6.710 1.00 0.00 H +ATOM 1093 HD2 LYS D 83 -14.598 -0.851 -7.107 1.00 0.00 H +ATOM 1094 HD3 LYS D 83 -12.984 -1.401 -6.687 1.00 0.00 H +ATOM 1095 HE2 LYS D 83 -14.273 -2.863 -5.543 1.00 0.00 H +ATOM 1096 HE3 LYS D 83 -13.850 -1.703 -4.419 1.00 0.00 H +ATOM 1097 HZ1 LYS D 83 -16.172 -1.763 -5.520 1.00 0.00 H +ATOM 1098 HZ2 LYS D 83 -15.902 -2.160 -4.147 1.00 0.00 H +ATOM 1099 HZ3 LYS D 83 -15.827 -0.772 -4.632 1.00 0.00 H +ATOM 1100 N ALA D 84 -12.678 2.505 -2.539 1.00 0.00 N +ATOM 1101 CA ALA D 84 -13.559 3.238 -1.666 1.00 0.00 C +ATOM 1102 C ALA D 84 -13.142 4.661 -1.397 1.00 0.00 C +ATOM 1103 O ALA D 84 -13.966 5.564 -1.411 1.00 0.00 O +ATOM 1104 CB ALA D 84 -13.733 2.479 -0.369 1.00 0.00 C +ATOM 1105 H ALA D 84 -12.074 1.798 -2.176 1.00 0.00 H +ATOM 1106 HA ALA D 84 -14.546 3.268 -2.117 1.00 0.00 H +ATOM 1107 HB1 ALA D 84 -12.793 2.345 0.141 1.00 0.00 H +ATOM 1108 HB2 ALA D 84 -14.405 3.004 0.276 1.00 0.00 H +ATOM 1109 HB3 ALA D 84 -14.185 1.526 -0.568 1.00 0.00 H +ATOM 1110 N GLY D 85 -11.839 4.842 -1.224 1.00 0.00 N +ATOM 1111 CA GLY D 85 -11.140 6.081 -0.992 1.00 0.00 C +ATOM 1112 C GLY D 85 -11.046 6.925 -2.245 1.00 0.00 C +ATOM 1113 O GLY D 85 -11.098 8.132 -2.143 1.00 0.00 O +ATOM 1114 H GLY D 85 -11.298 4.003 -1.243 1.00 0.00 H +ATOM 1115 HA2 GLY D 85 -11.571 6.656 -0.204 1.00 0.00 H +ATOM 1116 HA3 GLY D 85 -10.138 5.830 -0.699 1.00 0.00 H +ATOM 1117 N GLY D 86 -10.885 6.295 -3.399 1.00 0.00 N +ATOM 1118 CA GLY D 86 -10.797 6.936 -4.682 1.00 0.00 C +ATOM 1119 C GLY D 86 -9.461 7.596 -4.956 1.00 0.00 C +ATOM 1120 O GLY D 86 -9.419 8.765 -5.280 1.00 0.00 O +ATOM 1121 H GLY D 86 -10.902 5.295 -3.396 1.00 0.00 H +ATOM 1122 HA2 GLY D 86 -10.970 6.204 -5.446 1.00 0.00 H +ATOM 1123 HA3 GLY D 86 -11.560 7.682 -4.772 1.00 0.00 H +ATOM 1124 N TYR D 87 -8.363 6.870 -4.818 1.00 0.00 N +ATOM 1125 CA TYR D 87 -7.040 7.330 -5.135 1.00 0.00 C +ATOM 1126 C TYR D 87 -6.802 7.701 -6.579 1.00 0.00 C +ATOM 1127 O TYR D 87 -6.019 8.532 -6.850 1.00 0.00 O +ATOM 1128 CB TYR D 87 -6.047 6.264 -4.710 1.00 0.00 C +ATOM 1129 CG TYR D 87 -5.685 6.188 -3.254 1.00 0.00 C +ATOM 1130 CD1 TYR D 87 -5.069 7.223 -2.561 1.00 0.00 C +ATOM 1131 CD2 TYR D 87 -5.867 4.956 -2.634 1.00 0.00 C +ATOM 1132 CE1 TYR D 87 -4.597 6.976 -1.270 1.00 0.00 C +ATOM 1133 CE2 TYR D 87 -5.445 4.700 -1.333 1.00 0.00 C +ATOM 1134 CZ TYR D 87 -4.776 5.727 -0.660 1.00 0.00 C +ATOM 1135 OH TYR D 87 -4.339 5.520 0.610 1.00 0.00 O +ATOM 1136 H TYR D 87 -8.450 5.907 -4.575 1.00 0.00 H +ATOM 1137 HA TYR D 87 -6.839 8.197 -4.525 1.00 0.00 H +ATOM 1138 HB2 TYR D 87 -6.451 5.298 -5.013 1.00 0.00 H +ATOM 1139 HB3 TYR D 87 -5.106 6.386 -5.218 1.00 0.00 H +ATOM 1140 HD1 TYR D 87 -4.904 8.179 -3.004 1.00 0.00 H +ATOM 1141 HD2 TYR D 87 -6.263 4.177 -3.243 1.00 0.00 H +ATOM 1142 HE1 TYR D 87 -4.049 7.721 -0.737 1.00 0.00 H +ATOM 1143 HE2 TYR D 87 -5.564 3.725 -0.910 1.00 0.00 H +ATOM 1144 HH TYR D 87 -4.943 5.857 1.222 1.00 0.00 H +HETATM 1145 N NH2 D 88 -7.445 7.143 -7.533 1.00 0.00 N +HETATM 1146 HN1 NH2 D 88 -7.337 7.398 -8.481 1.00 0.00 H +HETATM 1147 HN2 NH2 D 88 -8.087 6.472 -7.293 1.00 0.00 H +TER 1148 NH2 D 88 +ENDMDL +MODEL 4 +HETATM 1 C ACE A 1 -0.936 16.233 0.787 1.00 0.00 C +HETATM 2 O ACE A 1 -1.316 16.630 -0.253 1.00 0.00 O +HETATM 3 CH3 ACE A 1 -0.466 17.200 1.794 1.00 0.00 C +HETATM 4 H1 ACE A 1 -0.402 17.509 2.025 1.00 0.00 H +HETATM 5 H2 ACE A 1 -0.351 17.321 2.100 1.00 0.00 H +HETATM 6 H3 ACE A 1 -0.281 17.457 1.953 1.00 0.00 H +ATOM 7 N ALA A 2 -0.872 14.971 1.104 1.00 0.00 N +ATOM 8 CA ALA A 2 -1.171 13.805 0.337 1.00 0.00 C +ATOM 9 C ALA A 2 -0.535 13.670 -1.023 1.00 0.00 C +ATOM 10 O ALA A 2 -0.866 12.781 -1.762 1.00 0.00 O +ATOM 11 CB ALA A 2 -2.656 13.641 0.275 1.00 0.00 C +ATOM 12 H ALA A 2 -0.526 14.815 1.990 1.00 0.00 H +ATOM 13 HA ALA A 2 -0.803 13.006 0.931 1.00 0.00 H +ATOM 14 HB1 ALA A 2 -2.871 12.728 -0.179 1.00 0.00 H +ATOM 15 HB2 ALA A 2 -3.080 13.649 1.255 1.00 0.00 H +ATOM 16 HB3 ALA A 2 -3.085 14.420 -0.273 1.00 0.00 H +ATOM 17 N LYS A 3 0.422 14.482 -1.363 1.00 0.00 N +ATOM 18 CA LYS A 3 1.162 14.434 -2.592 1.00 0.00 C +ATOM 19 C LYS A 3 1.975 13.187 -2.830 1.00 0.00 C +ATOM 20 O LYS A 3 2.206 12.820 -3.952 1.00 0.00 O +ATOM 21 CB LYS A 3 2.104 15.587 -2.714 1.00 0.00 C +ATOM 22 CG LYS A 3 1.596 16.983 -2.434 1.00 0.00 C +ATOM 23 CD LYS A 3 0.472 17.375 -3.322 1.00 0.00 C +ATOM 24 CE LYS A 3 -0.010 18.749 -2.995 1.00 0.00 C +ATOM 25 NZ LYS A 3 -1.000 18.861 -2.417 1.00 0.00 N +ATOM 26 H LYS A 3 0.687 15.115 -0.667 1.00 0.00 H +ATOM 27 HA LYS A 3 0.498 14.458 -3.413 1.00 0.00 H +ATOM 28 HB2 LYS A 3 2.948 15.401 -2.049 1.00 0.00 H +ATOM 29 HB3 LYS A 3 2.475 15.571 -3.720 1.00 0.00 H +ATOM 30 HG2 LYS A 3 1.271 17.044 -1.396 1.00 0.00 H +ATOM 31 HG3 LYS A 3 2.385 17.678 -2.550 1.00 0.00 H +ATOM 32 HD2 LYS A 3 0.790 17.330 -4.364 1.00 0.00 H +ATOM 33 HD3 LYS A 3 -0.330 16.697 -3.204 1.00 0.00 H +ATOM 34 HE2 LYS A 3 0.775 19.226 -2.407 1.00 0.00 H +ATOM 35 HE3 LYS A 3 -0.163 19.300 -3.660 1.00 0.00 H +ATOM 36 HZ1 LYS A 3 -0.860 18.372 -1.837 1.00 0.00 H +ATOM 37 HZ2 LYS A 3 -1.348 19.731 -2.172 1.00 0.00 H +ATOM 38 HZ3 LYS A 3 -1.511 18.585 -2.816 1.00 0.00 H +ATOM 39 N ALA A 4 2.316 12.451 -1.782 1.00 0.00 N +ATOM 40 CA ALA A 4 2.908 11.135 -1.803 1.00 0.00 C +ATOM 41 C ALA A 4 2.022 10.082 -2.443 1.00 0.00 C +ATOM 42 O ALA A 4 2.470 8.963 -2.669 1.00 0.00 O +ATOM 43 CB ALA A 4 3.226 10.759 -0.368 1.00 0.00 C +ATOM 44 H ALA A 4 2.150 12.888 -0.913 1.00 0.00 H +ATOM 45 HA ALA A 4 3.818 11.173 -2.381 1.00 0.00 H +ATOM 46 HB1 ALA A 4 3.608 9.751 -0.318 1.00 0.00 H +ATOM 47 HB2 ALA A 4 3.903 11.476 0.055 1.00 0.00 H +ATOM 48 HB3 ALA A 4 2.323 10.825 0.200 1.00 0.00 H +ATOM 49 N ALA A 5 0.767 10.403 -2.753 1.00 0.00 N +ATOM 50 CA ALA A 5 -0.263 9.477 -3.164 1.00 0.00 C +ATOM 51 C ALA A 5 0.038 8.780 -4.479 1.00 0.00 C +ATOM 52 O ALA A 5 0.595 7.693 -4.446 1.00 0.00 O +ATOM 53 CB ALA A 5 -1.632 10.111 -2.996 1.00 0.00 C +ATOM 54 H ALA A 5 0.556 11.372 -2.700 1.00 0.00 H +ATOM 55 HA ALA A 5 -0.267 8.655 -2.458 1.00 0.00 H +ATOM 56 HB1 ALA A 5 -1.791 10.342 -1.966 1.00 0.00 H +ATOM 57 HB2 ALA A 5 -1.694 11.013 -3.569 1.00 0.00 H +ATOM 58 HB3 ALA A 5 -2.405 9.450 -3.327 1.00 0.00 H +ATOM 59 N ALA A 6 -0.280 9.347 -5.640 1.00 0.00 N +ATOM 60 CA ALA A 6 -0.127 8.660 -6.899 1.00 0.00 C +ATOM 61 C ALA A 6 1.272 8.134 -7.155 1.00 0.00 C +ATOM 62 O ALA A 6 1.428 7.062 -7.717 1.00 0.00 O +ATOM 63 CB ALA A 6 -0.655 9.577 -7.987 1.00 0.00 C +ATOM 64 H ALA A 6 -0.738 10.228 -5.590 1.00 0.00 H +ATOM 65 HA ALA A 6 -0.763 7.791 -6.817 1.00 0.00 H +ATOM 66 HB1 ALA A 6 -1.590 9.716 -7.962 1.00 0.00 H +ATOM 67 HB2 ALA A 6 -0.275 10.436 -7.985 1.00 0.00 H +ATOM 68 HB3 ALA A 6 -0.524 9.267 -8.852 1.00 0.00 H +ATOM 69 N ALA A 7 2.313 8.802 -6.671 1.00 0.00 N +ATOM 70 CA ALA A 7 3.695 8.388 -6.766 1.00 0.00 C +ATOM 71 C ALA A 7 4.057 7.052 -6.152 1.00 0.00 C +ATOM 72 O ALA A 7 5.020 6.421 -6.550 1.00 0.00 O +ATOM 73 CB ALA A 7 4.614 9.484 -6.268 1.00 0.00 C +ATOM 74 H ALA A 7 2.038 9.628 -6.190 1.00 0.00 H +ATOM 75 HA ALA A 7 3.871 8.263 -7.823 1.00 0.00 H +ATOM 76 HB1 ALA A 7 4.467 10.389 -6.829 1.00 0.00 H +ATOM 77 HB2 ALA A 7 4.442 9.650 -5.228 1.00 0.00 H +ATOM 78 HB3 ALA A 7 5.638 9.210 -6.427 1.00 0.00 H +ATOM 79 N ALA A 8 3.216 6.586 -5.241 1.00 0.00 N +ATOM 80 CA ALA A 8 3.100 5.185 -4.925 1.00 0.00 C +ATOM 81 C ALA A 8 1.879 4.567 -5.576 1.00 0.00 C +ATOM 82 O ALA A 8 1.979 3.659 -6.388 1.00 0.00 O +ATOM 83 CB ALA A 8 3.082 4.957 -3.423 1.00 0.00 C +ATOM 84 H ALA A 8 2.409 7.129 -5.025 1.00 0.00 H +ATOM 85 HA ALA A 8 3.967 4.672 -5.315 1.00 0.00 H +ATOM 86 HB1 ALA A 8 3.073 4.712 -3.082 1.00 0.00 H +ATOM 87 HB2 ALA A 8 3.215 4.947 -3.030 1.00 0.00 H +ATOM 88 HB3 ALA A 8 2.952 4.975 -3.067 1.00 0.00 H +ATOM 89 N ILE A 9 0.692 5.005 -5.160 1.00 0.00 N +ATOM 90 CA ILE A 9 -0.550 4.289 -5.339 1.00 0.00 C +ATOM 91 C ILE A 9 -0.893 4.015 -6.792 1.00 0.00 C +ATOM 92 O ILE A 9 -1.481 2.980 -7.077 1.00 0.00 O +ATOM 93 CB ILE A 9 -1.677 5.071 -4.679 1.00 0.00 C +ATOM 94 CG1 ILE A 9 -1.394 5.484 -3.241 1.00 0.00 C +ATOM 95 CG2 ILE A 9 -2.978 4.298 -4.703 1.00 0.00 C +ATOM 96 CD1 ILE A 9 -1.106 4.364 -2.286 1.00 0.00 C +ATOM 97 H ILE A 9 0.697 5.804 -4.559 1.00 0.00 H +ATOM 98 HA ILE A 9 -0.419 3.326 -4.857 1.00 0.00 H +ATOM 99 HB ILE A 9 -1.836 5.950 -5.288 1.00 0.00 H +ATOM 100 HG12 ILE A 9 -0.546 6.168 -3.241 1.00 0.00 H +ATOM 101 HG13 ILE A 9 -2.222 6.013 -2.854 1.00 0.00 H +ATOM 102 HG21 ILE A 9 -3.651 4.687 -3.983 1.00 0.00 H +ATOM 103 HG22 ILE A 9 -3.405 4.381 -5.668 1.00 0.00 H +ATOM 104 HG23 ILE A 9 -2.795 3.289 -4.424 1.00 0.00 H +ATOM 105 HD11 ILE A 9 -0.290 3.861 -2.618 1.00 0.00 H +ATOM 106 HD12 ILE A 9 -0.889 4.760 -1.340 1.00 0.00 H +ATOM 107 HD13 ILE A 9 -1.881 3.711 -2.255 1.00 0.00 H +ATOM 108 N LYS A 10 -0.470 4.887 -7.705 1.00 0.00 N +ATOM 109 CA LYS A 10 -0.783 4.780 -9.110 1.00 0.00 C +ATOM 110 C LYS A 10 -0.009 3.661 -9.779 1.00 0.00 C +ATOM 111 O LYS A 10 -0.595 2.875 -10.506 1.00 0.00 O +ATOM 112 CB LYS A 10 -0.555 6.141 -9.749 1.00 0.00 C +ATOM 113 CG LYS A 10 -1.357 6.463 -11.001 1.00 0.00 C +ATOM 114 CD LYS A 10 -0.734 6.094 -12.317 1.00 0.00 C +ATOM 115 CE LYS A 10 0.440 6.907 -12.629 1.00 0.00 C +ATOM 116 NZ LYS A 10 1.101 6.492 -13.832 1.00 0.00 N +ATOM 117 H LYS A 10 0.133 5.618 -7.374 1.00 0.00 H +ATOM 118 HA LYS A 10 -1.819 4.477 -9.197 1.00 0.00 H +ATOM 119 HB2 LYS A 10 -0.801 6.895 -9.003 1.00 0.00 H +ATOM 120 HB3 LYS A 10 0.502 6.280 -9.949 1.00 0.00 H +ATOM 121 HG2 LYS A 10 -2.330 5.977 -10.926 1.00 0.00 H +ATOM 122 HG3 LYS A 10 -1.509 7.522 -11.020 1.00 0.00 H +ATOM 123 HD2 LYS A 10 -0.461 5.039 -12.306 1.00 0.00 H +ATOM 124 HD3 LYS A 10 -1.432 6.243 -13.099 1.00 0.00 H +ATOM 125 HE2 LYS A 10 0.158 7.956 -12.711 1.00 0.00 H +ATOM 126 HE3 LYS A 10 1.089 6.795 -11.798 1.00 0.00 H +ATOM 127 HZ1 LYS A 10 1.880 7.020 -14.034 1.00 0.00 H +ATOM 128 HZ2 LYS A 10 1.377 5.570 -13.731 1.00 0.00 H +ATOM 129 HZ3 LYS A 10 0.530 6.577 -14.618 1.00 0.00 H +ATOM 130 N ALA A 11 1.273 3.528 -9.450 1.00 0.00 N +ATOM 131 CA ALA A 11 2.066 2.360 -9.765 1.00 0.00 C +ATOM 132 C ALA A 11 1.583 1.147 -8.996 1.00 0.00 C +ATOM 133 O ALA A 11 1.435 0.090 -9.589 1.00 0.00 O +ATOM 134 CB ALA A 11 3.526 2.641 -9.448 1.00 0.00 C +ATOM 135 H ALA A 11 1.663 4.212 -8.830 1.00 0.00 H +ATOM 136 HA ALA A 11 1.993 2.119 -10.819 1.00 0.00 H +ATOM 137 HB1 ALA A 11 3.819 3.507 -9.990 1.00 0.00 H +ATOM 138 HB2 ALA A 11 3.700 2.838 -8.424 1.00 0.00 H +ATOM 139 HB3 ALA A 11 4.166 1.860 -9.756 1.00 0.00 H +ATOM 140 N ILE A 12 1.267 1.265 -7.706 1.00 0.00 N +ATOM 141 CA ILE A 12 0.996 0.153 -6.824 1.00 0.00 C +ATOM 142 C ILE A 12 -0.342 -0.485 -7.159 1.00 0.00 C +ATOM 143 O ILE A 12 -0.394 -1.706 -7.233 1.00 0.00 O +ATOM 144 CB ILE A 12 1.138 0.551 -5.364 1.00 0.00 C +ATOM 145 CG1 ILE A 12 2.576 0.860 -4.996 1.00 0.00 C +ATOM 146 CG2 ILE A 12 0.566 -0.463 -4.403 1.00 0.00 C +ATOM 147 CD1 ILE A 12 3.577 -0.201 -4.984 1.00 0.00 C +ATOM 148 H ILE A 12 1.216 2.208 -7.381 1.00 0.00 H +ATOM 149 HA ILE A 12 1.721 -0.632 -7.018 1.00 0.00 H +ATOM 150 HB ILE A 12 0.570 1.459 -5.233 1.00 0.00 H +ATOM 151 HG12 ILE A 12 2.929 1.630 -5.682 1.00 0.00 H +ATOM 152 HG13 ILE A 12 2.568 1.273 -4.053 1.00 0.00 H +ATOM 153 HG21 ILE A 12 0.893 -1.460 -4.624 1.00 0.00 H +ATOM 154 HG22 ILE A 12 0.854 -0.199 -3.407 1.00 0.00 H +ATOM 155 HG23 ILE A 12 -0.500 -0.488 -4.480 1.00 0.00 H +ATOM 156 HD11 ILE A 12 4.519 0.123 -4.664 1.00 0.00 H +ATOM 157 HD12 ILE A 12 3.263 -0.935 -4.398 1.00 0.00 H +ATOM 158 HD13 ILE A 12 3.657 -0.611 -5.893 1.00 0.00 H +ATOM 159 N ALA A 13 -1.397 0.266 -7.469 1.00 0.00 N +ATOM 160 CA ALA A 13 -2.648 -0.345 -7.855 1.00 0.00 C +ATOM 161 C ALA A 13 -2.599 -1.110 -9.164 1.00 0.00 C +ATOM 162 O ALA A 13 -3.395 -2.014 -9.354 1.00 0.00 O +ATOM 163 CB ALA A 13 -3.698 0.740 -7.836 1.00 0.00 C +ATOM 164 H ALA A 13 -1.276 1.259 -7.395 1.00 0.00 H +ATOM 165 HA ALA A 13 -2.904 -1.076 -7.097 1.00 0.00 H +ATOM 166 HB1 ALA A 13 -3.454 1.514 -8.516 1.00 0.00 H +ATOM 167 HB2 ALA A 13 -4.646 0.327 -8.087 1.00 0.00 H +ATOM 168 HB3 ALA A 13 -3.773 1.139 -6.845 1.00 0.00 H +ATOM 169 N ALA A 14 -1.614 -0.837 -10.011 1.00 0.00 N +ATOM 170 CA ALA A 14 -1.277 -1.647 -11.159 1.00 0.00 C +ATOM 171 C ALA A 14 -0.391 -2.830 -10.798 1.00 0.00 C +ATOM 172 O ALA A 14 -0.657 -3.949 -11.220 1.00 0.00 O +ATOM 173 CB ALA A 14 -0.643 -0.755 -12.217 1.00 0.00 C +ATOM 174 H ALA A 14 -0.969 -0.160 -9.650 1.00 0.00 H +ATOM 175 HA ALA A 14 -2.191 -2.043 -11.586 1.00 0.00 H +ATOM 176 HB1 ALA A 14 -1.294 0.032 -12.550 1.00 0.00 H +ATOM 177 HB2 ALA A 14 0.304 -0.365 -11.876 1.00 0.00 H +ATOM 178 HB3 ALA A 14 -0.450 -1.344 -13.096 1.00 0.00 H +ATOM 179 N ILE A 15 0.599 -2.643 -9.925 1.00 0.00 N +ATOM 180 CA ILE A 15 1.528 -3.629 -9.425 1.00 0.00 C +ATOM 181 C ILE A 15 0.814 -4.649 -8.557 1.00 0.00 C +ATOM 182 O ILE A 15 1.220 -5.790 -8.505 1.00 0.00 O +ATOM 183 CB ILE A 15 2.683 -2.948 -8.707 1.00 0.00 C +ATOM 184 CG1 ILE A 15 3.632 -2.273 -9.681 1.00 0.00 C +ATOM 185 CG2 ILE A 15 3.445 -3.824 -7.725 1.00 0.00 C +ATOM 186 CD1 ILE A 15 4.514 -1.190 -9.086 1.00 0.00 C +ATOM 187 H ILE A 15 0.721 -1.690 -9.647 1.00 0.00 H +ATOM 188 HA ILE A 15 1.961 -4.180 -10.249 1.00 0.00 H +ATOM 189 HB ILE A 15 2.253 -2.184 -8.073 1.00 0.00 H +ATOM 190 HG12 ILE A 15 4.270 -3.036 -10.126 1.00 0.00 H +ATOM 191 HG13 ILE A 15 3.058 -1.832 -10.483 1.00 0.00 H +ATOM 192 HG21 ILE A 15 3.902 -4.633 -8.245 1.00 0.00 H +ATOM 193 HG22 ILE A 15 4.235 -3.286 -7.241 1.00 0.00 H +ATOM 194 HG23 ILE A 15 2.790 -4.195 -6.965 1.00 0.00 H +ATOM 195 HD11 ILE A 15 5.191 -1.601 -8.363 1.00 0.00 H +ATOM 196 HD12 ILE A 15 5.043 -0.678 -9.872 1.00 0.00 H +ATOM 197 HD13 ILE A 15 3.891 -0.466 -8.599 1.00 0.00 H +ATOM 198 N ILE A 16 -0.298 -4.305 -7.921 1.00 0.00 N +ATOM 199 CA ILE A 16 -1.155 -5.248 -7.238 1.00 0.00 C +ATOM 200 C ILE A 16 -1.673 -6.325 -8.173 1.00 0.00 C +ATOM 201 O ILE A 16 -1.504 -7.505 -7.902 1.00 0.00 O +ATOM 202 CB ILE A 16 -2.241 -4.474 -6.501 1.00 0.00 C +ATOM 203 CG1 ILE A 16 -1.692 -3.847 -5.232 1.00 0.00 C +ATOM 204 CG2 ILE A 16 -3.402 -5.391 -6.147 1.00 0.00 C +ATOM 205 CD1 ILE A 16 -2.673 -3.165 -4.313 1.00 0.00 C +ATOM 206 H ILE A 16 -0.476 -3.320 -7.878 1.00 0.00 H +ATOM 207 HA ILE A 16 -0.550 -5.756 -6.493 1.00 0.00 H +ATOM 208 HB ILE A 16 -2.542 -3.650 -7.137 1.00 0.00 H +ATOM 209 HG12 ILE A 16 -1.178 -4.625 -4.666 1.00 0.00 H +ATOM 210 HG13 ILE A 16 -0.958 -3.115 -5.510 1.00 0.00 H +ATOM 211 HG21 ILE A 16 -4.171 -4.885 -5.588 1.00 0.00 H +ATOM 212 HG22 ILE A 16 -3.898 -5.731 -7.033 1.00 0.00 H +ATOM 213 HG23 ILE A 16 -3.064 -6.249 -5.602 1.00 0.00 H +ATOM 214 HD11 ILE A 16 -3.263 -3.885 -3.791 1.00 0.00 H +ATOM 215 HD12 ILE A 16 -2.154 -2.596 -3.578 1.00 0.00 H +ATOM 216 HD13 ILE A 16 -3.226 -2.456 -4.884 1.00 0.00 H +ATOM 217 N LYS A 17 -2.226 -5.892 -9.300 1.00 0.00 N +ATOM 218 CA LYS A 17 -2.696 -6.740 -10.369 1.00 0.00 C +ATOM 219 C LYS A 17 -1.599 -7.558 -11.020 1.00 0.00 C +ATOM 220 O LYS A 17 -1.738 -8.761 -11.165 1.00 0.00 O +ATOM 221 CB LYS A 17 -3.462 -5.899 -11.374 1.00 0.00 C +ATOM 222 CG LYS A 17 -4.132 -6.672 -12.476 1.00 0.00 C +ATOM 223 CD LYS A 17 -5.159 -7.663 -12.080 1.00 0.00 C +ATOM 224 CE LYS A 17 -6.353 -7.013 -11.509 1.00 0.00 C +ATOM 225 NZ LYS A 17 -7.374 -7.935 -11.114 1.00 0.00 N +ATOM 226 H LYS A 17 -2.203 -4.900 -9.411 1.00 0.00 H +ATOM 227 HA LYS A 17 -3.397 -7.450 -9.957 1.00 0.00 H +ATOM 228 HB2 LYS A 17 -4.212 -5.309 -10.847 1.00 0.00 H +ATOM 229 HB3 LYS A 17 -2.765 -5.226 -11.826 1.00 0.00 H +ATOM 230 HG2 LYS A 17 -4.609 -5.951 -13.140 1.00 0.00 H +ATOM 231 HG3 LYS A 17 -3.403 -7.156 -13.059 1.00 0.00 H +ATOM 232 HD2 LYS A 17 -5.461 -8.222 -12.966 1.00 0.00 H +ATOM 233 HD3 LYS A 17 -4.761 -8.393 -11.433 1.00 0.00 H +ATOM 234 HE2 LYS A 17 -6.046 -6.429 -10.641 1.00 0.00 H +ATOM 235 HE3 LYS A 17 -6.796 -6.342 -12.170 1.00 0.00 H +ATOM 236 HZ1 LYS A 17 -7.010 -8.557 -10.442 1.00 0.00 H +ATOM 237 HZ2 LYS A 17 -8.140 -7.458 -10.731 1.00 0.00 H +ATOM 238 HZ3 LYS A 17 -7.736 -8.452 -11.852 1.00 0.00 H +ATOM 239 N ALA A 18 -0.481 -6.931 -11.374 1.00 0.00 N +ATOM 240 CA ALA A 18 0.627 -7.558 -12.052 1.00 0.00 C +ATOM 241 C ALA A 18 1.462 -8.444 -11.150 1.00 0.00 C +ATOM 242 O ALA A 18 1.908 -9.495 -11.563 1.00 0.00 O +ATOM 243 CB ALA A 18 1.461 -6.469 -12.694 1.00 0.00 C +ATOM 244 H ALA A 18 -0.428 -5.963 -11.128 1.00 0.00 H +ATOM 245 HA ALA A 18 0.196 -8.161 -12.839 1.00 0.00 H +ATOM 246 HB1 ALA A 18 2.065 -6.260 -12.519 1.00 0.00 H +ATOM 247 HB2 ALA A 18 1.664 -6.459 -13.284 1.00 0.00 H +ATOM 248 HB3 ALA A 18 1.295 -5.922 -12.773 1.00 0.00 H +ATOM 249 N GLY A 19 1.631 -8.047 -9.898 1.00 0.00 N +ATOM 250 CA GLY A 19 2.243 -8.809 -8.840 1.00 0.00 C +ATOM 251 C GLY A 19 1.449 -10.051 -8.493 1.00 0.00 C +ATOM 252 O GLY A 19 2.042 -11.089 -8.298 1.00 0.00 O +ATOM 253 H GLY A 19 1.234 -7.163 -9.685 1.00 0.00 H +ATOM 254 HA2 GLY A 19 3.251 -9.122 -9.079 1.00 0.00 H +ATOM 255 HA3 GLY A 19 2.225 -8.182 -7.958 1.00 0.00 H +ATOM 256 N GLY A 20 0.133 -9.950 -8.411 1.00 0.00 N +ATOM 257 CA GLY A 20 -0.779 -11.046 -8.228 1.00 0.00 C +ATOM 258 C GLY A 20 -1.141 -11.296 -6.787 1.00 0.00 C +ATOM 259 O GLY A 20 -1.122 -12.423 -6.338 1.00 0.00 O +ATOM 260 H GLY A 20 -0.262 -9.057 -8.577 1.00 0.00 H +ATOM 261 HA2 GLY A 20 -1.691 -10.838 -8.745 1.00 0.00 H +ATOM 262 HA3 GLY A 20 -0.317 -11.923 -8.623 1.00 0.00 H +ATOM 263 N TYR A 21 -1.415 -10.254 -6.011 1.00 0.00 N +ATOM 264 CA TYR A 21 -1.750 -10.317 -4.613 1.00 0.00 C +ATOM 265 C TYR A 21 -3.045 -11.025 -4.300 1.00 0.00 C +ATOM 266 O TYR A 21 -3.203 -11.562 -3.232 1.00 0.00 O +ATOM 267 CB TYR A 21 -1.777 -8.899 -4.076 1.00 0.00 C +ATOM 268 CG TYR A 21 -0.475 -8.278 -3.646 1.00 0.00 C +ATOM 269 CD1 TYR A 21 0.380 -8.826 -2.710 1.00 0.00 C +ATOM 270 CD2 TYR A 21 -0.184 -7.030 -4.169 1.00 0.00 C +ATOM 271 CE1 TYR A 21 1.482 -8.095 -2.256 1.00 0.00 C +ATOM 272 CE2 TYR A 21 0.907 -6.280 -3.719 1.00 0.00 C +ATOM 273 CZ TYR A 21 1.740 -6.820 -2.747 1.00 0.00 C +ATOM 274 OH TYR A 21 2.825 -6.110 -2.336 1.00 0.00 O +ATOM 275 H TYR A 21 -1.423 -9.319 -6.359 1.00 0.00 H +ATOM 276 HA TYR A 21 -0.960 -10.854 -4.117 1.00 0.00 H +ATOM 277 HB2 TYR A 21 -2.200 -8.271 -4.859 1.00 0.00 H +ATOM 278 HB3 TYR A 21 -2.437 -8.794 -3.231 1.00 0.00 H +ATOM 279 HD1 TYR A 21 0.157 -9.770 -2.277 1.00 0.00 H +ATOM 280 HD2 TYR A 21 -0.896 -6.639 -4.854 1.00 0.00 H +ATOM 281 HE1 TYR A 21 2.103 -8.509 -1.498 1.00 0.00 H +ATOM 282 HE2 TYR A 21 1.091 -5.301 -4.089 1.00 0.00 H +ATOM 283 HH TYR A 21 3.533 -6.341 -2.925 1.00 0.00 H +HETATM 284 N NH2 A 22 -3.998 -11.079 -5.198 1.00 0.00 N +HETATM 285 HN1 NH2 A 22 -4.832 -11.539 -4.901 1.00 0.00 H +HETATM 286 HN2 NH2 A 22 -3.894 -10.658 -6.094 1.00 0.00 H +TER 287 NH2 A 22 +HETATM 288 C ACE B 23 2.888 -14.605 -0.555 1.00 0.00 C +HETATM 289 O ACE B 23 2.256 -14.787 0.436 1.00 0.00 O +HETATM 290 CH3 ACE B 23 4.310 -14.945 -0.605 1.00 0.00 C +HETATM 291 H1 ACE B 23 4.623 -15.392 0.165 1.00 0.00 H +HETATM 292 H2 ACE B 23 4.516 -15.479 -1.267 1.00 0.00 H +HETATM 293 H3 ACE B 23 4.878 -14.210 -0.673 1.00 0.00 H +ATOM 294 N ALA B 24 2.331 -14.067 -1.577 1.00 0.00 N +ATOM 295 CA ALA B 24 2.828 -13.928 -2.874 1.00 0.00 C +ATOM 296 C ALA B 24 4.004 -13.000 -2.998 1.00 0.00 C +ATOM 297 O ALA B 24 4.120 -12.038 -2.267 1.00 0.00 O +ATOM 298 CB ALA B 24 1.713 -13.517 -3.721 1.00 0.00 C +ATOM 299 H ALA B 24 1.389 -13.882 -1.447 1.00 0.00 H +ATOM 300 HA ALA B 24 3.134 -14.874 -3.188 1.00 0.00 H +ATOM 301 HB1 ALA B 24 0.971 -14.245 -3.691 1.00 0.00 H +ATOM 302 HB2 ALA B 24 1.326 -12.593 -3.423 1.00 0.00 H +ATOM 303 HB3 ALA B 24 2.061 -13.410 -4.696 1.00 0.00 H +ATOM 304 N LYS B 25 4.855 -13.237 -3.971 1.00 0.00 N +ATOM 305 CA LYS B 25 6.068 -12.499 -4.208 1.00 0.00 C +ATOM 306 C LYS B 25 5.897 -11.071 -4.650 1.00 0.00 C +ATOM 307 O LYS B 25 6.831 -10.294 -4.569 1.00 0.00 O +ATOM 308 CB LYS B 25 6.877 -13.208 -5.262 1.00 0.00 C +ATOM 309 CG LYS B 25 7.498 -14.520 -4.879 1.00 0.00 C +ATOM 310 CD LYS B 25 8.619 -14.448 -3.894 1.00 0.00 C +ATOM 311 CE LYS B 25 9.759 -13.631 -4.384 1.00 0.00 C +ATOM 312 NZ LYS B 25 10.861 -13.880 -3.975 1.00 0.00 N +ATOM 313 H LYS B 25 4.657 -14.009 -4.562 1.00 0.00 H +ATOM 314 HA LYS B 25 6.633 -12.443 -3.297 1.00 0.00 H +ATOM 315 HB2 LYS B 25 6.213 -13.401 -6.105 1.00 0.00 H +ATOM 316 HB3 LYS B 25 7.628 -12.537 -5.651 1.00 0.00 H +ATOM 317 HG2 LYS B 25 6.721 -15.164 -4.467 1.00 0.00 H +ATOM 318 HG3 LYS B 25 7.846 -14.981 -5.771 1.00 0.00 H +ATOM 319 HD2 LYS B 25 8.249 -14.020 -2.963 1.00 0.00 H +ATOM 320 HD3 LYS B 25 8.953 -15.422 -3.663 1.00 0.00 H +ATOM 321 HE2 LYS B 25 9.778 -13.724 -5.470 1.00 0.00 H +ATOM 322 HE3 LYS B 25 9.688 -12.771 -4.216 1.00 0.00 H +ATOM 323 HZ1 LYS B 25 11.288 -13.336 -4.395 1.00 0.00 H +ATOM 324 HZ2 LYS B 25 11.251 -14.767 -3.992 1.00 0.00 H +ATOM 325 HZ3 LYS B 25 10.893 -13.619 -3.242 1.00 0.00 H +ATOM 326 N ALA B 26 4.687 -10.661 -5.011 1.00 0.00 N +ATOM 327 CA ALA B 26 4.295 -9.276 -5.077 1.00 0.00 C +ATOM 328 C ALA B 26 4.632 -8.463 -3.842 1.00 0.00 C +ATOM 329 O ALA B 26 4.718 -7.246 -3.898 1.00 0.00 O +ATOM 330 CB ALA B 26 2.795 -9.242 -5.292 1.00 0.00 C +ATOM 331 H ALA B 26 3.976 -11.358 -5.050 1.00 0.00 H +ATOM 332 HA ALA B 26 4.802 -8.810 -5.911 1.00 0.00 H +ATOM 333 HB1 ALA B 26 2.536 -9.825 -6.164 1.00 0.00 H +ATOM 334 HB2 ALA B 26 2.307 -9.647 -4.428 1.00 0.00 H +ATOM 335 HB3 ALA B 26 2.437 -8.234 -5.442 1.00 0.00 H +ATOM 336 N ALA B 27 4.883 -9.127 -2.719 1.00 0.00 N +ATOM 337 CA ALA B 27 5.043 -8.545 -1.412 1.00 0.00 C +ATOM 338 C ALA B 27 6.288 -7.683 -1.338 1.00 0.00 C +ATOM 339 O ALA B 27 6.218 -6.491 -1.576 1.00 0.00 O +ATOM 340 CB ALA B 27 4.912 -9.648 -0.379 1.00 0.00 C +ATOM 341 H ALA B 27 4.981 -10.119 -2.801 1.00 0.00 H +ATOM 342 HA ALA B 27 4.226 -7.868 -1.201 1.00 0.00 H +ATOM 343 HB1 ALA B 27 3.958 -10.147 -0.474 1.00 0.00 H +ATOM 344 HB2 ALA B 27 5.688 -10.384 -0.482 1.00 0.00 H +ATOM 345 HB3 ALA B 27 4.968 -9.234 0.609 1.00 0.00 H +ATOM 346 N ALA B 28 7.438 -8.263 -1.030 1.00 0.00 N +ATOM 347 CA ALA B 28 8.646 -7.522 -0.749 1.00 0.00 C +ATOM 348 C ALA B 28 9.263 -6.834 -1.951 1.00 0.00 C +ATOM 349 O ALA B 28 10.344 -6.288 -1.882 1.00 0.00 O +ATOM 350 CB ALA B 28 9.616 -8.426 -0.010 1.00 0.00 C +ATOM 351 H ALA B 28 7.428 -9.247 -0.874 1.00 0.00 H +ATOM 352 HA ALA B 28 8.327 -6.730 -0.083 1.00 0.00 H +ATOM 353 HB1 ALA B 28 9.751 -9.131 -0.164 1.00 0.00 H +ATOM 354 HB2 ALA B 28 10.288 -8.254 0.051 1.00 0.00 H +ATOM 355 HB3 ALA B 28 9.544 -8.557 0.697 1.00 0.00 H +ATOM 356 N ALA B 29 8.605 -6.808 -3.101 1.00 0.00 N +ATOM 357 CA ALA B 29 8.875 -5.968 -4.238 1.00 0.00 C +ATOM 358 C ALA B 29 8.063 -4.691 -4.239 1.00 0.00 C +ATOM 359 O ALA B 29 8.589 -3.619 -4.418 1.00 0.00 O +ATOM 360 CB ALA B 29 8.578 -6.788 -5.475 1.00 0.00 C +ATOM 361 H ALA B 29 7.741 -7.287 -3.077 1.00 0.00 H +ATOM 362 HA ALA B 29 9.930 -5.713 -4.273 1.00 0.00 H +ATOM 363 HB1 ALA B 29 7.552 -7.092 -5.509 1.00 0.00 H +ATOM 364 HB2 ALA B 29 8.769 -6.228 -6.350 1.00 0.00 H +ATOM 365 HB3 ALA B 29 9.195 -7.646 -5.480 1.00 0.00 H +ATOM 366 N ALA B 30 6.761 -4.778 -4.016 1.00 0.00 N +ATOM 367 CA ALA B 30 5.875 -3.638 -4.080 1.00 0.00 C +ATOM 368 C ALA B 30 5.785 -2.943 -2.739 1.00 0.00 C +ATOM 369 O ALA B 30 5.762 -1.723 -2.699 1.00 0.00 O +ATOM 370 CB ALA B 30 4.489 -4.084 -4.500 1.00 0.00 C +ATOM 371 H ALA B 30 6.378 -5.673 -3.771 1.00 0.00 H +ATOM 372 HA ALA B 30 6.237 -2.910 -4.794 1.00 0.00 H +ATOM 373 HB1 ALA B 30 3.969 -3.229 -4.856 1.00 0.00 H +ATOM 374 HB2 ALA B 30 4.504 -4.857 -5.231 1.00 0.00 H +ATOM 375 HB3 ALA B 30 3.956 -4.412 -3.644 1.00 0.00 H +ATOM 376 N ILE B 31 5.795 -3.703 -1.645 1.00 0.00 N +ATOM 377 CA ILE B 31 5.813 -3.187 -0.297 1.00 0.00 C +ATOM 378 C ILE B 31 7.049 -2.344 -0.051 1.00 0.00 C +ATOM 379 O ILE B 31 6.960 -1.297 0.567 1.00 0.00 O +ATOM 380 CB ILE B 31 5.781 -4.305 0.737 1.00 0.00 C +ATOM 381 CG1 ILE B 31 4.536 -5.169 0.667 1.00 0.00 C +ATOM 382 CG2 ILE B 31 5.956 -3.768 2.147 1.00 0.00 C +ATOM 383 CD1 ILE B 31 3.246 -4.530 1.116 1.00 0.00 C +ATOM 384 H ILE B 31 5.771 -4.695 -1.754 1.00 0.00 H +ATOM 385 HA ILE B 31 4.950 -2.540 -0.220 1.00 0.00 H +ATOM 386 HB ILE B 31 6.680 -4.880 0.564 1.00 0.00 H +ATOM 387 HG12 ILE B 31 4.404 -5.484 -0.368 1.00 0.00 H +ATOM 388 HG13 ILE B 31 4.733 -6.070 1.224 1.00 0.00 H +ATOM 389 HG21 ILE B 31 5.741 -4.569 2.831 1.00 0.00 H +ATOM 390 HG22 ILE B 31 6.953 -3.393 2.290 1.00 0.00 H +ATOM 391 HG23 ILE B 31 5.254 -2.973 2.299 1.00 0.00 H +ATOM 392 HD11 ILE B 31 3.144 -3.564 0.676 1.00 0.00 H +ATOM 393 HD12 ILE B 31 2.460 -5.187 0.829 1.00 0.00 H +ATOM 394 HD13 ILE B 31 3.241 -4.439 2.178 1.00 0.00 H +ATOM 395 N LYS B 32 8.201 -2.804 -0.530 1.00 0.00 N +ATOM 396 CA LYS B 32 9.428 -2.040 -0.518 1.00 0.00 C +ATOM 397 C LYS B 32 9.286 -0.703 -1.217 1.00 0.00 C +ATOM 398 O LYS B 32 9.535 0.330 -0.629 1.00 0.00 O +ATOM 399 CB LYS B 32 10.548 -2.900 -1.088 1.00 0.00 C +ATOM 400 CG LYS B 32 11.193 -3.740 -0.002 1.00 0.00 C +ATOM 401 CD LYS B 32 12.477 -4.370 -0.511 1.00 0.00 C +ATOM 402 CE LYS B 32 12.948 -5.399 0.452 1.00 0.00 C +ATOM 403 NZ LYS B 32 14.061 -6.174 -0.040 1.00 0.00 N +ATOM 404 H LYS B 32 8.164 -3.700 -0.974 1.00 0.00 H +ATOM 405 HA LYS B 32 9.645 -1.752 0.502 1.00 0.00 H +ATOM 406 HB2 LYS B 32 10.162 -3.535 -1.886 1.00 0.00 H +ATOM 407 HB3 LYS B 32 11.340 -2.289 -1.491 1.00 0.00 H +ATOM 408 HG2 LYS B 32 11.400 -3.128 0.876 1.00 0.00 H +ATOM 409 HG3 LYS B 32 10.492 -4.509 0.291 1.00 0.00 H +ATOM 410 HD2 LYS B 32 12.320 -4.810 -1.496 1.00 0.00 H +ATOM 411 HD3 LYS B 32 13.228 -3.630 -0.591 1.00 0.00 H +ATOM 412 HE2 LYS B 32 13.239 -4.911 1.383 1.00 0.00 H +ATOM 413 HE3 LYS B 32 12.164 -6.029 0.673 1.00 0.00 H +ATOM 414 HZ1 LYS B 32 14.806 -5.633 -0.141 1.00 0.00 H +ATOM 415 HZ2 LYS B 32 14.328 -6.884 0.528 1.00 0.00 H +ATOM 416 HZ3 LYS B 32 13.852 -6.534 -0.860 1.00 0.00 H +ATOM 417 N ALA B 33 8.737 -0.714 -2.422 1.00 0.00 N +ATOM 418 CA ALA B 33 8.349 0.449 -3.188 1.00 0.00 C +ATOM 419 C ALA B 33 7.179 1.242 -2.641 1.00 0.00 C +ATOM 420 O ALA B 33 6.843 2.273 -3.206 1.00 0.00 O +ATOM 421 CB ALA B 33 8.091 -0.001 -4.615 1.00 0.00 C +ATOM 422 H ALA B 33 8.548 -1.632 -2.742 1.00 0.00 H +ATOM 423 HA ALA B 33 9.183 1.137 -3.149 1.00 0.00 H +ATOM 424 HB1 ALA B 33 8.899 -0.609 -4.963 1.00 0.00 H +ATOM 425 HB2 ALA B 33 7.229 -0.613 -4.655 1.00 0.00 H +ATOM 426 HB3 ALA B 33 7.962 0.860 -5.231 1.00 0.00 H +ATOM 427 N ILE B 34 6.588 0.838 -1.520 1.00 0.00 N +ATOM 428 CA ILE B 34 5.688 1.608 -0.693 1.00 0.00 C +ATOM 429 C ILE B 34 6.321 2.061 0.608 1.00 0.00 C +ATOM 430 O ILE B 34 6.415 3.266 0.803 1.00 0.00 O +ATOM 431 CB ILE B 34 4.336 0.914 -0.609 1.00 0.00 C +ATOM 432 CG1 ILE B 34 3.281 1.821 -1.204 1.00 0.00 C +ATOM 433 CG2 ILE B 34 3.927 0.350 0.734 1.00 0.00 C +ATOM 434 CD1 ILE B 34 2.804 2.987 -0.380 1.00 0.00 C +ATOM 435 H ILE B 34 6.721 -0.103 -1.200 1.00 0.00 H +ATOM 436 HA ILE B 34 5.536 2.566 -1.182 1.00 0.00 H +ATOM 437 HB ILE B 34 4.372 0.078 -1.291 1.00 0.00 H +ATOM 438 HG12 ILE B 34 3.673 2.216 -2.142 1.00 0.00 H +ATOM 439 HG13 ILE B 34 2.435 1.211 -1.456 1.00 0.00 H +ATOM 440 HG21 ILE B 34 3.866 1.093 1.515 1.00 0.00 H +ATOM 441 HG22 ILE B 34 2.984 -0.163 0.622 1.00 0.00 H +ATOM 442 HG23 ILE B 34 4.649 -0.384 1.055 1.00 0.00 H +ATOM 443 HD11 ILE B 34 2.435 2.638 0.559 1.00 0.00 H +ATOM 444 HD12 ILE B 34 3.576 3.708 -0.241 1.00 0.00 H +ATOM 445 HD13 ILE B 34 2.002 3.479 -0.876 1.00 0.00 H +ATOM 446 N ALA B 35 6.852 1.223 1.495 1.00 0.00 N +ATOM 447 CA ALA B 35 7.317 1.615 2.804 1.00 0.00 C +ATOM 448 C ALA B 35 8.414 2.660 2.775 1.00 0.00 C +ATOM 449 O ALA B 35 8.459 3.574 3.584 1.00 0.00 O +ATOM 450 CB ALA B 35 7.768 0.398 3.586 1.00 0.00 C +ATOM 451 H ALA B 35 6.860 0.254 1.243 1.00 0.00 H +ATOM 452 HA ALA B 35 6.476 2.065 3.309 1.00 0.00 H +ATOM 453 HB1 ALA B 35 8.568 -0.096 3.085 1.00 0.00 H +ATOM 454 HB2 ALA B 35 8.055 0.657 4.568 1.00 0.00 H +ATOM 455 HB3 ALA B 35 6.963 -0.276 3.679 1.00 0.00 H +ATOM 456 N ALA B 36 9.267 2.587 1.759 1.00 0.00 N +ATOM 457 CA ALA B 36 10.261 3.584 1.454 1.00 0.00 C +ATOM 458 C ALA B 36 9.634 4.893 1.024 1.00 0.00 C +ATOM 459 O ALA B 36 10.070 5.945 1.453 1.00 0.00 O +ATOM 460 CB ALA B 36 11.234 3.019 0.434 1.00 0.00 C +ATOM 461 H ALA B 36 9.118 1.806 1.146 1.00 0.00 H +ATOM 462 HA ALA B 36 10.803 3.805 2.361 1.00 0.00 H +ATOM 463 HB1 ALA B 36 11.730 2.164 0.826 1.00 0.00 H +ATOM 464 HB2 ALA B 36 10.727 2.759 -0.449 1.00 0.00 H +ATOM 465 HB3 ALA B 36 11.985 3.724 0.216 1.00 0.00 H +ATOM 466 N ILE B 37 8.614 4.841 0.181 1.00 0.00 N +ATOM 467 CA ILE B 37 7.874 5.942 -0.394 1.00 0.00 C +ATOM 468 C ILE B 37 6.956 6.559 0.647 1.00 0.00 C +ATOM 469 O ILE B 37 6.794 7.767 0.645 1.00 0.00 O +ATOM 470 CB ILE B 37 7.146 5.470 -1.647 1.00 0.00 C +ATOM 471 CG1 ILE B 37 8.043 5.403 -2.872 1.00 0.00 C +ATOM 472 CG2 ILE B 37 5.959 6.335 -2.037 1.00 0.00 C +ATOM 473 CD1 ILE B 37 9.197 4.420 -2.788 1.00 0.00 C +ATOM 474 H ILE B 37 8.263 3.921 -0.008 1.00 0.00 H +ATOM 475 HA ILE B 37 8.546 6.739 -0.686 1.00 0.00 H +ATOM 476 HB ILE B 37 6.737 4.479 -1.486 1.00 0.00 H +ATOM 477 HG12 ILE B 37 7.424 5.126 -3.725 1.00 0.00 H +ATOM 478 HG13 ILE B 37 8.433 6.376 -3.101 1.00 0.00 H +ATOM 479 HG21 ILE B 37 6.257 7.352 -2.139 1.00 0.00 H +ATOM 480 HG22 ILE B 37 5.582 6.026 -2.987 1.00 0.00 H +ATOM 481 HG23 ILE B 37 5.162 6.284 -1.334 1.00 0.00 H +ATOM 482 HD11 ILE B 37 9.617 4.220 -3.760 1.00 0.00 H +ATOM 483 HD12 ILE B 37 9.965 4.838 -2.167 1.00 0.00 H +ATOM 484 HD13 ILE B 37 8.857 3.495 -2.362 1.00 0.00 H +ATOM 485 N ILE B 38 6.402 5.815 1.599 1.00 0.00 N +ATOM 486 CA ILE B 38 5.689 6.341 2.741 1.00 0.00 C +ATOM 487 C ILE B 38 6.540 7.370 3.460 1.00 0.00 C +ATOM 488 O ILE B 38 6.108 8.481 3.704 1.00 0.00 O +ATOM 489 CB ILE B 38 5.235 5.218 3.661 1.00 0.00 C +ATOM 490 CG1 ILE B 38 4.201 4.333 2.982 1.00 0.00 C +ATOM 491 CG2 ILE B 38 4.709 5.789 4.972 1.00 0.00 C +ATOM 492 CD1 ILE B 38 3.597 3.273 3.874 1.00 0.00 C +ATOM 493 H ILE B 38 6.488 4.823 1.486 1.00 0.00 H +ATOM 494 HA ILE B 38 4.831 6.894 2.374 1.00 0.00 H +ATOM 495 HB ILE B 38 6.115 4.598 3.814 1.00 0.00 H +ATOM 496 HG12 ILE B 38 3.401 4.968 2.602 1.00 0.00 H +ATOM 497 HG13 ILE B 38 4.630 3.835 2.123 1.00 0.00 H +ATOM 498 HG21 ILE B 38 4.471 5.004 5.666 1.00 0.00 H +ATOM 499 HG22 ILE B 38 5.485 6.304 5.508 1.00 0.00 H +ATOM 500 HG23 ILE B 38 3.837 6.404 4.844 1.00 0.00 H +ATOM 501 HD11 ILE B 38 2.952 3.709 4.612 1.00 0.00 H +ATOM 502 HD12 ILE B 38 2.999 2.633 3.254 1.00 0.00 H +ATOM 503 HD13 ILE B 38 4.365 2.724 4.374 1.00 0.00 H +ATOM 504 N LYS B 39 7.778 6.995 3.739 1.00 0.00 N +ATOM 505 CA LYS B 39 8.765 7.793 4.424 1.00 0.00 C +ATOM 506 C LYS B 39 9.296 8.916 3.559 1.00 0.00 C +ATOM 507 O LYS B 39 9.363 10.044 3.999 1.00 0.00 O +ATOM 508 CB LYS B 39 9.874 6.878 4.901 1.00 0.00 C +ATOM 509 CG LYS B 39 9.473 6.089 6.128 1.00 0.00 C +ATOM 510 CD LYS B 39 10.554 5.159 6.621 1.00 0.00 C +ATOM 511 CE LYS B 39 10.716 3.935 5.784 1.00 0.00 C +ATOM 512 NZ LYS B 39 11.755 3.070 6.181 1.00 0.00 N +ATOM 513 H LYS B 39 8.005 6.044 3.531 1.00 0.00 H +ATOM 514 HA LYS B 39 8.292 8.284 5.262 1.00 0.00 H +ATOM 515 HB2 LYS B 39 10.155 6.196 4.099 1.00 0.00 H +ATOM 516 HB3 LYS B 39 10.746 7.463 5.155 1.00 0.00 H +ATOM 517 HG2 LYS B 39 9.211 6.785 6.924 1.00 0.00 H +ATOM 518 HG3 LYS B 39 8.600 5.504 5.930 1.00 0.00 H +ATOM 519 HD2 LYS B 39 11.500 5.699 6.668 1.00 0.00 H +ATOM 520 HD3 LYS B 39 10.314 4.828 7.593 1.00 0.00 H +ATOM 521 HE2 LYS B 39 9.780 3.377 5.798 1.00 0.00 H +ATOM 522 HE3 LYS B 39 10.872 4.222 4.827 1.00 0.00 H +ATOM 523 HZ1 LYS B 39 12.469 3.499 6.152 1.00 0.00 H +ATOM 524 HZ2 LYS B 39 11.658 2.747 6.976 1.00 0.00 H +ATOM 525 HZ3 LYS B 39 11.918 2.338 5.691 1.00 0.00 H +ATOM 526 N ALA B 40 9.654 8.658 2.311 1.00 0.00 N +ATOM 527 CA ALA B 40 10.271 9.611 1.427 1.00 0.00 C +ATOM 528 C ALA B 40 9.274 10.566 0.815 1.00 0.00 C +ATOM 529 O ALA B 40 9.528 11.739 0.685 1.00 0.00 O +ATOM 530 CB ALA B 40 11.028 8.884 0.340 1.00 0.00 C +ATOM 531 H ALA B 40 9.506 7.722 1.983 1.00 0.00 H +ATOM 532 HA ALA B 40 11.016 10.188 1.960 1.00 0.00 H +ATOM 533 HB1 ALA B 40 11.539 9.562 -0.310 1.00 0.00 H +ATOM 534 HB2 ALA B 40 11.750 8.223 0.776 1.00 0.00 H +ATOM 535 HB3 ALA B 40 10.350 8.288 -0.242 1.00 0.00 H +ATOM 536 N GLY B 41 8.113 10.072 0.447 1.00 0.00 N +ATOM 537 CA GLY B 41 6.970 10.854 0.041 1.00 0.00 C +ATOM 538 C GLY B 41 6.417 11.678 1.179 1.00 0.00 C +ATOM 539 O GLY B 41 6.088 12.816 1.010 1.00 0.00 O +ATOM 540 H GLY B 41 7.972 9.096 0.579 1.00 0.00 H +ATOM 541 HA2 GLY B 41 7.248 11.519 -0.757 1.00 0.00 H +ATOM 542 HA3 GLY B 41 6.195 10.201 -0.330 1.00 0.00 H +ATOM 543 N GLY B 42 6.307 11.083 2.346 1.00 0.00 N +ATOM 544 CA GLY B 42 5.927 11.713 3.581 1.00 0.00 C +ATOM 545 C GLY B 42 4.443 11.725 3.871 1.00 0.00 C +ATOM 546 O GLY B 42 3.877 12.757 4.142 1.00 0.00 O +ATOM 547 H GLY B 42 6.556 10.126 2.377 1.00 0.00 H +ATOM 548 HA2 GLY B 42 6.420 11.219 4.400 1.00 0.00 H +ATOM 549 HA3 GLY B 42 6.254 12.733 3.617 1.00 0.00 H +ATOM 550 N TYR B 43 3.773 10.601 3.805 1.00 0.00 N +ATOM 551 CA TYR B 43 2.385 10.471 4.131 1.00 0.00 C +ATOM 552 C TYR B 43 2.038 10.857 5.529 1.00 0.00 C +ATOM 553 O TYR B 43 0.972 11.284 5.751 1.00 0.00 O +ATOM 554 CB TYR B 43 1.896 9.078 3.842 1.00 0.00 C +ATOM 555 CG TYR B 43 1.684 8.601 2.439 1.00 0.00 C +ATOM 556 CD1 TYR B 43 0.797 9.219 1.563 1.00 0.00 C +ATOM 557 CD2 TYR B 43 2.323 7.413 2.078 1.00 0.00 C +ATOM 558 CE1 TYR B 43 0.610 8.650 0.302 1.00 0.00 C +ATOM 559 CE2 TYR B 43 2.162 6.858 0.809 1.00 0.00 C +ATOM 560 CZ TYR B 43 1.319 7.510 -0.106 1.00 0.00 C +ATOM 561 OH TYR B 43 1.169 6.993 -1.351 1.00 0.00 O +ATOM 562 H TYR B 43 4.289 9.792 3.526 1.00 0.00 H +ATOM 563 HA TYR B 43 1.839 11.131 3.494 1.00 0.00 H +ATOM 564 HB2 TYR B 43 2.610 8.395 4.304 1.00 0.00 H +ATOM 565 HB3 TYR B 43 0.967 8.932 4.346 1.00 0.00 H +ATOM 566 HD1 TYR B 43 0.261 10.115 1.785 1.00 0.00 H +ATOM 567 HD2 TYR B 43 2.928 6.924 2.823 1.00 0.00 H +ATOM 568 HE1 TYR B 43 -0.083 9.113 -0.367 1.00 0.00 H +ATOM 569 HE2 TYR B 43 2.661 5.950 0.537 1.00 0.00 H +ATOM 570 HH TYR B 43 1.604 7.574 -1.956 1.00 0.00 H +HETATM 571 N NH2 B 44 2.900 10.731 6.487 1.00 0.00 N +HETATM 572 HN1 NH2 B 44 2.633 10.930 7.405 1.00 0.00 H +HETATM 573 HN2 NH2 B 44 3.765 10.398 6.282 1.00 0.00 H +TER 574 NH2 B 44 +HETATM 575 C ACE C 45 -8.482 10.991 -3.180 1.00 0.00 C +HETATM 576 O ACE C 45 -8.544 10.128 -2.320 1.00 0.00 O +HETATM 577 CH3 ACE C 45 -9.719 11.386 -3.935 1.00 0.00 C +HETATM 578 H1 ACE C 45 -10.188 11.629 -3.695 1.00 0.00 H +HETATM 579 H2 ACE C 45 -9.733 11.731 -4.380 1.00 0.00 H +HETATM 580 H3 ACE C 45 -10.034 11.007 -4.202 1.00 0.00 H +ATOM 581 N ALA C 46 -7.362 11.648 -3.438 1.00 0.00 N +ATOM 582 CA ALA C 46 -6.066 11.342 -2.884 1.00 0.00 C +ATOM 583 C ALA C 46 -5.956 11.418 -1.376 1.00 0.00 C +ATOM 584 O ALA C 46 -5.107 10.768 -0.788 1.00 0.00 O +ATOM 585 CB ALA C 46 -5.046 12.216 -3.572 1.00 0.00 C +ATOM 586 H ALA C 46 -7.377 12.367 -4.133 1.00 0.00 H +ATOM 587 HA ALA C 46 -5.864 10.316 -3.134 1.00 0.00 H +ATOM 588 HB1 ALA C 46 -5.162 13.253 -3.331 1.00 0.00 H +ATOM 589 HB2 ALA C 46 -4.059 11.927 -3.256 1.00 0.00 H +ATOM 590 HB3 ALA C 46 -5.142 12.103 -4.637 1.00 0.00 H +ATOM 591 N LYS C 47 -6.865 12.139 -0.737 1.00 0.00 N +ATOM 592 CA LYS C 47 -7.055 12.203 0.686 1.00 0.00 C +ATOM 593 C LYS C 47 -7.423 10.897 1.361 1.00 0.00 C +ATOM 594 O LYS C 47 -7.347 10.781 2.565 1.00 0.00 O +ATOM 595 CB LYS C 47 -8.120 13.218 1.046 1.00 0.00 C +ATOM 596 CG LYS C 47 -7.764 14.641 0.674 1.00 0.00 C +ATOM 597 CD LYS C 47 -8.809 15.629 1.100 1.00 0.00 C +ATOM 598 CE LYS C 47 -8.389 17.007 0.735 1.00 0.00 C +ATOM 599 NZ LYS C 47 -9.283 18.021 1.175 1.00 0.00 N +ATOM 600 H LYS C 47 -7.452 12.686 -1.336 1.00 0.00 H +ATOM 601 HA LYS C 47 -6.125 12.500 1.134 1.00 0.00 H +ATOM 602 HB2 LYS C 47 -9.073 12.943 0.594 1.00 0.00 H +ATOM 603 HB3 LYS C 47 -8.193 13.171 2.124 1.00 0.00 H +ATOM 604 HG2 LYS C 47 -6.812 14.904 1.136 1.00 0.00 H +ATOM 605 HG3 LYS C 47 -7.629 14.714 -0.376 1.00 0.00 H +ATOM 606 HD2 LYS C 47 -9.767 15.391 0.637 1.00 0.00 H +ATOM 607 HD3 LYS C 47 -8.927 15.566 2.149 1.00 0.00 H +ATOM 608 HE2 LYS C 47 -7.404 17.201 1.160 1.00 0.00 H +ATOM 609 HE3 LYS C 47 -8.288 17.052 -0.281 1.00 0.00 H +ATOM 610 HZ1 LYS C 47 -8.976 18.920 0.911 1.00 0.00 H +ATOM 611 HZ2 LYS C 47 -10.156 17.922 0.795 1.00 0.00 H +ATOM 612 HZ3 LYS C 47 -9.353 18.058 2.101 1.00 0.00 H +ATOM 613 N ALA C 48 -7.732 9.853 0.607 1.00 0.00 N +ATOM 614 CA ALA C 48 -7.682 8.465 0.998 1.00 0.00 C +ATOM 615 C ALA C 48 -6.361 8.017 1.592 1.00 0.00 C +ATOM 616 O ALA C 48 -6.279 6.927 2.143 1.00 0.00 O +ATOM 617 CB ALA C 48 -7.997 7.652 -0.247 1.00 0.00 C +ATOM 618 H ALA C 48 -7.867 10.082 -0.358 1.00 0.00 H +ATOM 619 HA ALA C 48 -8.469 8.309 1.725 1.00 0.00 H +ATOM 620 HB1 ALA C 48 -8.968 7.963 -0.617 1.00 0.00 H +ATOM 621 HB2 ALA C 48 -7.286 7.832 -1.042 1.00 0.00 H +ATOM 622 HB3 ALA C 48 -8.043 6.594 -0.034 1.00 0.00 H +ATOM 623 N ALA C 49 -5.316 8.835 1.501 1.00 0.00 N +ATOM 624 CA ALA C 49 -3.956 8.576 1.905 1.00 0.00 C +ATOM 625 C ALA C 49 -3.854 8.310 3.395 1.00 0.00 C +ATOM 626 O ALA C 49 -3.886 7.169 3.833 1.00 0.00 O +ATOM 627 CB ALA C 49 -3.090 9.696 1.355 1.00 0.00 C +ATOM 628 H ALA C 49 -5.501 9.732 1.088 1.00 0.00 H +ATOM 629 HA ALA C 49 -3.615 7.671 1.415 1.00 0.00 H +ATOM 630 HB1 ALA C 49 -2.087 9.538 1.643 1.00 0.00 H +ATOM 631 HB2 ALA C 49 -3.151 9.682 0.280 1.00 0.00 H +ATOM 632 HB3 ALA C 49 -3.375 10.653 1.723 1.00 0.00 H +ATOM 633 N ALA C 50 -3.865 9.341 4.232 1.00 0.00 N +ATOM 634 CA ALA C 50 -3.574 9.242 5.631 1.00 0.00 C +ATOM 635 C ALA C 50 -4.687 8.651 6.458 1.00 0.00 C +ATOM 636 O ALA C 50 -4.627 8.684 7.663 1.00 0.00 O +ATOM 637 CB ALA C 50 -3.128 10.573 6.154 1.00 0.00 C +ATOM 638 H ALA C 50 -3.960 10.246 3.824 1.00 0.00 H +ATOM 639 HA ALA C 50 -2.781 8.515 5.669 1.00 0.00 H +ATOM 640 HB1 ALA C 50 -3.934 11.277 6.100 1.00 0.00 H +ATOM 641 HB2 ALA C 50 -2.848 10.481 7.173 1.00 0.00 H +ATOM 642 HB3 ALA C 50 -2.288 10.915 5.594 1.00 0.00 H +ATOM 643 N ALA C 51 -5.700 8.081 5.849 1.00 0.00 N +ATOM 644 CA ALA C 51 -6.596 7.110 6.410 1.00 0.00 C +ATOM 645 C ALA C 51 -6.096 5.698 6.192 1.00 0.00 C +ATOM 646 O ALA C 51 -5.919 4.976 7.133 1.00 0.00 O +ATOM 647 CB ALA C 51 -7.971 7.306 5.834 1.00 0.00 C +ATOM 648 H ALA C 51 -5.671 8.073 4.866 1.00 0.00 H +ATOM 649 HA ALA C 51 -6.675 7.267 7.471 1.00 0.00 H +ATOM 650 HB1 ALA C 51 -8.639 6.704 6.369 1.00 0.00 H +ATOM 651 HB2 ALA C 51 -8.248 8.319 5.975 1.00 0.00 H +ATOM 652 HB3 ALA C 51 -8.018 7.074 4.827 1.00 0.00 H +ATOM 653 N ALA C 52 -5.832 5.298 4.957 1.00 0.00 N +ATOM 654 CA ALA C 52 -5.554 3.926 4.593 1.00 0.00 C +ATOM 655 C ALA C 52 -4.103 3.578 4.833 1.00 0.00 C +ATOM 656 O ALA C 52 -3.809 2.529 5.384 1.00 0.00 O +ATOM 657 CB ALA C 52 -5.888 3.775 3.126 1.00 0.00 C +ATOM 658 H ALA C 52 -5.748 5.967 4.219 1.00 0.00 H +ATOM 659 HA ALA C 52 -6.157 3.233 5.164 1.00 0.00 H +ATOM 660 HB1 ALA C 52 -5.810 2.758 2.841 1.00 0.00 H +ATOM 661 HB2 ALA C 52 -6.864 4.114 2.951 1.00 0.00 H +ATOM 662 HB3 ALA C 52 -5.200 4.337 2.559 1.00 0.00 H +ATOM 663 N ILE C 53 -3.206 4.499 4.492 1.00 0.00 N +ATOM 664 CA ILE C 53 -1.797 4.429 4.802 1.00 0.00 C +ATOM 665 C ILE C 53 -1.550 4.309 6.292 1.00 0.00 C +ATOM 666 O ILE C 53 -0.690 3.545 6.699 1.00 0.00 O +ATOM 667 CB ILE C 53 -1.048 5.647 4.288 1.00 0.00 C +ATOM 668 CG1 ILE C 53 -1.151 5.886 2.791 1.00 0.00 C +ATOM 669 CG2 ILE C 53 0.404 5.617 4.701 1.00 0.00 C +ATOM 670 CD1 ILE C 53 -0.719 4.730 1.918 1.00 0.00 C +ATOM 671 H ILE C 53 -3.559 5.317 4.048 1.00 0.00 H +ATOM 672 HA ILE C 53 -1.401 3.532 4.347 1.00 0.00 H +ATOM 673 HB ILE C 53 -1.458 6.484 4.829 1.00 0.00 H +ATOM 674 HG12 ILE C 53 -2.188 6.122 2.550 1.00 0.00 H +ATOM 675 HG13 ILE C 53 -0.579 6.774 2.565 1.00 0.00 H +ATOM 676 HG21 ILE C 53 0.894 6.408 4.182 1.00 0.00 H +ATOM 677 HG22 ILE C 53 0.522 5.791 5.757 1.00 0.00 H +ATOM 678 HG23 ILE C 53 0.816 4.672 4.427 1.00 0.00 H +ATOM 679 HD11 ILE C 53 -1.260 3.986 1.978 1.00 0.00 H +ATOM 680 HD12 ILE C 53 -0.722 5.000 1.005 1.00 0.00 H +ATOM 681 HD13 ILE C 53 0.140 4.437 2.074 1.00 0.00 H +ATOM 682 N LYS C 54 -2.290 5.042 7.108 1.00 0.00 N +ATOM 683 CA LYS C 54 -2.104 4.997 8.535 1.00 0.00 C +ATOM 684 C LYS C 54 -2.394 3.623 9.106 1.00 0.00 C +ATOM 685 O LYS C 54 -1.633 3.140 9.920 1.00 0.00 O +ATOM 686 CB LYS C 54 -2.980 6.038 9.198 1.00 0.00 C +ATOM 687 CG LYS C 54 -2.291 7.354 9.407 1.00 0.00 C +ATOM 688 CD LYS C 54 -3.047 8.228 10.367 1.00 0.00 C +ATOM 689 CE LYS C 54 -2.392 9.567 10.471 1.00 0.00 C +ATOM 690 NZ LYS C 54 -3.095 10.421 11.317 1.00 0.00 N +ATOM 691 H LYS C 54 -2.970 5.651 6.718 1.00 0.00 H +ATOM 692 HA LYS C 54 -1.063 5.155 8.769 1.00 0.00 H +ATOM 693 HB2 LYS C 54 -3.871 6.194 8.589 1.00 0.00 H +ATOM 694 HB3 LYS C 54 -3.306 5.676 10.138 1.00 0.00 H +ATOM 695 HG2 LYS C 54 -1.281 7.185 9.782 1.00 0.00 H +ATOM 696 HG3 LYS C 54 -2.207 7.847 8.478 1.00 0.00 H +ATOM 697 HD2 LYS C 54 -4.090 8.329 10.066 1.00 0.00 H +ATOM 698 HD3 LYS C 54 -2.991 7.747 11.312 1.00 0.00 H +ATOM 699 HE2 LYS C 54 -1.377 9.435 10.848 1.00 0.00 H +ATOM 700 HE3 LYS C 54 -2.301 10.044 9.559 1.00 0.00 H +ATOM 701 HZ1 LYS C 54 -3.000 10.641 11.873 1.00 0.00 H +ATOM 702 HZ2 LYS C 54 -3.166 10.840 11.119 1.00 0.00 H +ATOM 703 HZ3 LYS C 54 -3.654 10.435 11.607 1.00 0.00 H +ATOM 704 N ALA C 55 -3.431 2.954 8.625 1.00 0.00 N +ATOM 705 CA ALA C 55 -3.631 1.540 8.801 1.00 0.00 C +ATOM 706 C ALA C 55 -2.481 0.722 8.259 1.00 0.00 C +ATOM 707 O ALA C 55 -1.904 -0.087 8.969 1.00 0.00 O +ATOM 708 CB ALA C 55 -4.962 1.141 8.247 1.00 0.00 C +ATOM 709 H ALA C 55 -3.998 3.456 7.989 1.00 0.00 H +ATOM 710 HA ALA C 55 -3.644 1.390 9.859 1.00 0.00 H +ATOM 711 HB1 ALA C 55 -5.130 0.115 8.487 1.00 0.00 H +ATOM 712 HB2 ALA C 55 -5.716 1.740 8.677 1.00 0.00 H +ATOM 713 HB3 ALA C 55 -4.960 1.225 7.209 1.00 0.00 H +ATOM 714 N ILE C 56 -2.075 0.874 7.003 1.00 0.00 N +ATOM 715 CA ILE C 56 -1.109 0.028 6.344 1.00 0.00 C +ATOM 716 C ILE C 56 0.260 0.119 6.989 1.00 0.00 C +ATOM 717 O ILE C 56 0.893 -0.893 7.232 1.00 0.00 O +ATOM 718 CB ILE C 56 -1.076 0.225 4.837 1.00 0.00 C +ATOM 719 CG1 ILE C 56 -1.046 -1.145 4.192 1.00 0.00 C +ATOM 720 CG2 ILE C 56 0.045 1.117 4.335 1.00 0.00 C +ATOM 721 CD1 ILE C 56 -0.860 -1.151 2.692 1.00 0.00 C +ATOM 722 H ILE C 56 -2.410 1.687 6.519 1.00 0.00 H +ATOM 723 HA ILE C 56 -1.402 -1.001 6.535 1.00 0.00 H +ATOM 724 HB ILE C 56 -2.017 0.684 4.562 1.00 0.00 H +ATOM 725 HG12 ILE C 56 -0.239 -1.726 4.639 1.00 0.00 H +ATOM 726 HG13 ILE C 56 -1.971 -1.623 4.466 1.00 0.00 H +ATOM 727 HG21 ILE C 56 0.969 0.578 4.395 1.00 0.00 H +ATOM 728 HG22 ILE C 56 -0.126 1.372 3.306 1.00 0.00 H +ATOM 729 HG23 ILE C 56 0.120 2.018 4.916 1.00 0.00 H +ATOM 730 HD11 ILE C 56 0.142 -0.916 2.404 1.00 0.00 H +ATOM 731 HD12 ILE C 56 -1.066 -2.133 2.324 1.00 0.00 H +ATOM 732 HD13 ILE C 56 -1.509 -0.452 2.200 1.00 0.00 H +ATOM 733 N ALA C 57 0.726 1.300 7.374 1.00 0.00 N +ATOM 734 CA ALA C 57 2.034 1.426 7.979 1.00 0.00 C +ATOM 735 C ALA C 57 2.127 0.754 9.332 1.00 0.00 C +ATOM 736 O ALA C 57 3.202 0.402 9.761 1.00 0.00 O +ATOM 737 CB ALA C 57 2.395 2.884 8.057 1.00 0.00 C +ATOM 738 H ALA C 57 0.119 2.085 7.209 1.00 0.00 H +ATOM 739 HA ALA C 57 2.754 0.926 7.347 1.00 0.00 H +ATOM 740 HB1 ALA C 57 2.822 3.155 7.905 1.00 0.00 H +ATOM 741 HB2 ALA C 57 2.173 3.262 7.875 1.00 0.00 H +ATOM 742 HB3 ALA C 57 2.486 3.239 8.463 1.00 0.00 H +ATOM 743 N ALA C 58 1.014 0.529 10.018 1.00 0.00 N +ATOM 744 CA ALA C 58 0.948 -0.224 11.249 1.00 0.00 C +ATOM 745 C ALA C 58 0.769 -1.706 11.024 1.00 0.00 C +ATOM 746 O ALA C 58 1.447 -2.522 11.637 1.00 0.00 O +ATOM 747 CB ALA C 58 -0.127 0.342 12.153 1.00 0.00 C +ATOM 748 H ALA C 58 0.199 0.720 9.483 1.00 0.00 H +ATOM 749 HA ALA C 58 1.870 -0.104 11.800 1.00 0.00 H +ATOM 750 HB1 ALA C 58 0.151 1.342 12.392 1.00 0.00 H +ATOM 751 HB2 ALA C 58 -1.074 0.335 11.656 1.00 0.00 H +ATOM 752 HB3 ALA C 58 -0.222 -0.217 13.060 1.00 0.00 H +ATOM 753 N ILE C 59 -0.089 -2.058 10.072 1.00 0.00 N +ATOM 754 CA ILE C 59 -0.323 -3.404 9.600 1.00 0.00 C +ATOM 755 C ILE C 59 0.928 -4.001 8.982 1.00 0.00 C +ATOM 756 O ILE C 59 1.167 -5.191 9.126 1.00 0.00 O +ATOM 757 CB ILE C 59 -1.511 -3.430 8.653 1.00 0.00 C +ATOM 758 CG1 ILE C 59 -2.826 -3.086 9.333 1.00 0.00 C +ATOM 759 CG2 ILE C 59 -1.649 -4.766 7.949 1.00 0.00 C +ATOM 760 CD1 ILE C 59 -3.905 -2.578 8.395 1.00 0.00 C +ATOM 761 H ILE C 59 -0.504 -1.303 9.567 1.00 0.00 H +ATOM 762 HA ILE C 59 -0.578 -4.021 10.454 1.00 0.00 H +ATOM 763 HB ILE C 59 -1.322 -2.679 7.898 1.00 0.00 H +ATOM 764 HG12 ILE C 59 -3.191 -3.975 9.848 1.00 0.00 H +ATOM 765 HG13 ILE C 59 -2.692 -2.320 10.083 1.00 0.00 H +ATOM 766 HG21 ILE C 59 -0.760 -4.955 7.362 1.00 0.00 H +ATOM 767 HG22 ILE C 59 -1.760 -5.565 8.666 1.00 0.00 H +ATOM 768 HG23 ILE C 59 -2.518 -4.786 7.306 1.00 0.00 H +ATOM 769 HD11 ILE C 59 -3.537 -1.788 7.784 1.00 0.00 H +ATOM 770 HD12 ILE C 59 -4.278 -3.367 7.778 1.00 0.00 H +ATOM 771 HD13 ILE C 59 -4.720 -2.196 8.960 1.00 0.00 H +ATOM 772 N ILE C 60 1.786 -3.215 8.342 1.00 0.00 N +ATOM 773 CA ILE C 60 3.052 -3.659 7.799 1.00 0.00 C +ATOM 774 C ILE C 60 3.944 -4.170 8.914 1.00 0.00 C +ATOM 775 O ILE C 60 4.491 -5.252 8.835 1.00 0.00 O +ATOM 776 CB ILE C 60 3.675 -2.562 6.949 1.00 0.00 C +ATOM 777 CG1 ILE C 60 2.932 -2.549 5.629 1.00 0.00 C +ATOM 778 CG2 ILE C 60 5.169 -2.744 6.737 1.00 0.00 C +ATOM 779 CD1 ILE C 60 3.337 -1.491 4.624 1.00 0.00 C +ATOM 780 H ILE C 60 1.535 -2.261 8.187 1.00 0.00 H +ATOM 781 HA ILE C 60 2.859 -4.528 7.180 1.00 0.00 H +ATOM 782 HB ILE C 60 3.492 -1.638 7.488 1.00 0.00 H +ATOM 783 HG12 ILE C 60 3.062 -3.525 5.162 1.00 0.00 H +ATOM 784 HG13 ILE C 60 1.871 -2.441 5.830 1.00 0.00 H +ATOM 785 HG21 ILE C 60 5.564 -1.981 6.097 1.00 0.00 H +ATOM 786 HG22 ILE C 60 5.690 -2.665 7.661 1.00 0.00 H +ATOM 787 HG23 ILE C 60 5.402 -3.690 6.312 1.00 0.00 H +ATOM 788 HD11 ILE C 60 2.665 -1.518 3.793 1.00 0.00 H +ATOM 789 HD12 ILE C 60 3.303 -0.529 5.085 1.00 0.00 H +ATOM 790 HD13 ILE C 60 4.328 -1.734 4.277 1.00 0.00 H +ATOM 791 N LYS C 61 4.098 -3.373 9.957 1.00 0.00 N +ATOM 792 CA LYS C 61 4.848 -3.674 11.153 1.00 0.00 C +ATOM 793 C LYS C 61 4.359 -4.908 11.886 1.00 0.00 C +ATOM 794 O LYS C 61 5.140 -5.723 12.348 1.00 0.00 O +ATOM 795 CB LYS C 61 4.859 -2.424 12.022 1.00 0.00 C +ATOM 796 CG LYS C 61 5.924 -2.443 13.066 1.00 0.00 C +ATOM 797 CD LYS C 61 6.184 -1.093 13.697 1.00 0.00 C +ATOM 798 CE LYS C 61 5.065 -0.574 14.418 1.00 0.00 C +ATOM 799 NZ LYS C 61 5.233 0.731 14.973 1.00 0.00 N +ATOM 800 H LYS C 61 3.597 -2.515 9.878 1.00 0.00 H +ATOM 801 HA LYS C 61 5.858 -3.921 10.861 1.00 0.00 H +ATOM 802 HB2 LYS C 61 5.008 -1.556 11.381 1.00 0.00 H +ATOM 803 HB3 LYS C 61 3.923 -2.278 12.499 1.00 0.00 H +ATOM 804 HG2 LYS C 61 5.657 -3.158 13.844 1.00 0.00 H +ATOM 805 HG3 LYS C 61 6.814 -2.779 12.604 1.00 0.00 H +ATOM 806 HD2 LYS C 61 7.032 -1.175 14.377 1.00 0.00 H +ATOM 807 HD3 LYS C 61 6.459 -0.451 12.966 1.00 0.00 H +ATOM 808 HE2 LYS C 61 4.203 -0.561 13.751 1.00 0.00 H +ATOM 809 HE3 LYS C 61 4.846 -1.169 15.164 1.00 0.00 H +ATOM 810 HZ1 LYS C 61 5.864 0.755 15.647 1.00 0.00 H +ATOM 811 HZ2 LYS C 61 5.477 1.328 14.332 1.00 0.00 H +ATOM 812 HZ3 LYS C 61 4.445 1.069 15.401 1.00 0.00 H +ATOM 813 N ALA C 62 3.047 -5.081 11.961 1.00 0.00 N +ATOM 814 CA ALA C 62 2.384 -6.205 12.576 1.00 0.00 C +ATOM 815 C ALA C 62 2.436 -7.474 11.756 1.00 0.00 C +ATOM 816 O ALA C 62 2.675 -8.533 12.254 1.00 0.00 O +ATOM 817 CB ALA C 62 0.957 -5.810 12.886 1.00 0.00 C +ATOM 818 H ALA C 62 2.503 -4.366 11.522 1.00 0.00 H +ATOM 819 HA ALA C 62 2.878 -6.411 13.512 1.00 0.00 H +ATOM 820 HB1 ALA C 62 0.424 -5.614 11.983 1.00 0.00 H +ATOM 821 HB2 ALA C 62 0.449 -6.588 13.420 1.00 0.00 H +ATOM 822 HB3 ALA C 62 0.976 -4.926 13.492 1.00 0.00 H +ATOM 823 N GLY C 63 2.316 -7.343 10.449 1.00 0.00 N +ATOM 824 CA GLY C 63 2.419 -8.374 9.443 1.00 0.00 C +ATOM 825 C GLY C 63 3.815 -8.950 9.309 1.00 0.00 C +ATOM 826 O GLY C 63 3.993 -10.141 9.182 1.00 0.00 O +ATOM 827 H GLY C 63 2.122 -6.420 10.170 1.00 0.00 H +ATOM 828 HA2 GLY C 63 1.736 -9.183 9.662 1.00 0.00 H +ATOM 829 HA3 GLY C 63 2.112 -7.931 8.505 1.00 0.00 H +ATOM 830 N GLY C 64 4.818 -8.085 9.362 1.00 0.00 N +ATOM 831 CA GLY C 64 6.215 -8.422 9.330 1.00 0.00 C +ATOM 832 C GLY C 64 6.766 -8.577 7.937 1.00 0.00 C +ATOM 833 O GLY C 64 7.631 -9.380 7.723 1.00 0.00 O +ATOM 834 H GLY C 64 4.542 -7.150 9.518 1.00 0.00 H +ATOM 835 HA2 GLY C 64 6.761 -7.631 9.798 1.00 0.00 H +ATOM 836 HA3 GLY C 64 6.376 -9.340 9.863 1.00 0.00 H +ATOM 837 N TYR C 65 6.255 -7.830 6.972 1.00 0.00 N +ATOM 838 CA TYR C 65 6.442 -7.897 5.555 1.00 0.00 C +ATOM 839 C TYR C 65 7.855 -7.861 5.105 1.00 0.00 C +ATOM 840 O TYR C 65 8.180 -8.277 4.054 1.00 0.00 O +ATOM 841 CB TYR C 65 5.721 -6.710 4.959 1.00 0.00 C +ATOM 842 CG TYR C 65 4.336 -6.948 4.434 1.00 0.00 C +ATOM 843 CD1 TYR C 65 4.011 -7.801 3.390 1.00 0.00 C +ATOM 844 CD2 TYR C 65 3.340 -6.179 4.997 1.00 0.00 C +ATOM 845 CE1 TYR C 65 2.717 -7.808 2.869 1.00 0.00 C +ATOM 846 CE2 TYR C 65 2.046 -6.124 4.475 1.00 0.00 C +ATOM 847 CZ TYR C 65 1.741 -6.967 3.409 1.00 0.00 C +ATOM 848 OH TYR C 65 0.470 -6.993 2.930 1.00 0.00 O +ATOM 849 H TYR C 65 5.630 -7.130 7.246 1.00 0.00 H +ATOM 850 HA TYR C 65 6.000 -8.775 5.191 1.00 0.00 H +ATOM 851 HB2 TYR C 65 5.686 -5.918 5.708 1.00 0.00 H +ATOM 852 HB3 TYR C 65 6.257 -6.345 4.104 1.00 0.00 H +ATOM 853 HD1 TYR C 65 4.757 -8.422 2.953 1.00 0.00 H +ATOM 854 HD2 TYR C 65 3.611 -5.532 5.800 1.00 0.00 H +ATOM 855 HE1 TYR C 65 2.544 -8.456 2.040 1.00 0.00 H +ATOM 856 HE2 TYR C 65 1.333 -5.441 4.883 1.00 0.00 H +ATOM 857 HH TYR C 65 -0.017 -7.642 3.377 1.00 0.00 H +HETATM 858 N NH2 C 66 8.760 -7.371 5.863 1.00 0.00 N +HETATM 859 HN1 NH2 C 66 9.691 -7.406 5.582 1.00 0.00 H +HETATM 860 HN2 NH2 C 66 8.496 -7.026 6.729 1.00 0.00 H +TER 861 NH2 C 66 +HETATM 862 C ACE D 67 5.918 -11.891 5.581 1.00 0.00 C +HETATM 863 O ACE D 67 4.853 -11.334 5.794 1.00 0.00 O +HETATM 864 CH3 ACE D 67 6.814 -12.335 6.709 1.00 0.00 C +HETATM 865 H1 ACE D 67 7.565 -12.143 6.743 1.00 0.00 H +HETATM 866 H2 ACE D 67 6.651 -12.080 7.372 1.00 0.00 H +HETATM 867 H3 ACE D 67 6.886 -13.067 6.812 1.00 0.00 H +ATOM 868 N ALA D 68 6.338 -12.157 4.359 1.00 0.00 N +ATOM 869 CA ALA D 68 5.629 -11.832 3.143 1.00 0.00 C +ATOM 870 C ALA D 68 4.207 -12.341 3.066 1.00 0.00 C +ATOM 871 O ALA D 68 3.397 -11.757 2.362 1.00 0.00 O +ATOM 872 CB ALA D 68 6.454 -12.337 1.980 1.00 0.00 C +ATOM 873 H ALA D 68 7.209 -12.617 4.256 1.00 0.00 H +ATOM 874 HA ALA D 68 5.569 -10.756 3.055 1.00 0.00 H +ATOM 875 HB1 ALA D 68 7.427 -11.915 1.991 1.00 0.00 H +ATOM 876 HB2 ALA D 68 6.519 -13.390 2.048 1.00 0.00 H +ATOM 877 HB3 ALA D 68 5.982 -12.112 1.041 1.00 0.00 H +ATOM 878 N LYS D 69 3.844 -13.389 3.801 1.00 0.00 N +ATOM 879 CA LYS D 69 2.502 -13.907 3.911 1.00 0.00 C +ATOM 880 C LYS D 69 1.464 -12.945 4.461 1.00 0.00 C +ATOM 881 O LYS D 69 0.279 -13.211 4.358 1.00 0.00 O +ATOM 882 CB LYS D 69 2.469 -15.189 4.723 1.00 0.00 C +ATOM 883 CG LYS D 69 3.168 -16.342 4.103 1.00 0.00 C +ATOM 884 CD LYS D 69 3.052 -17.627 4.802 1.00 0.00 C +ATOM 885 CE LYS D 69 1.761 -18.151 4.724 1.00 0.00 C +ATOM 886 NZ LYS D 69 1.714 -19.405 5.313 1.00 0.00 N +ATOM 887 H LYS D 69 4.547 -13.839 4.346 1.00 0.00 H +ATOM 888 HA LYS D 69 2.157 -14.127 2.915 1.00 0.00 H +ATOM 889 HB2 LYS D 69 2.888 -15.004 5.712 1.00 0.00 H +ATOM 890 HB3 LYS D 69 1.457 -15.437 4.824 1.00 0.00 H +ATOM 891 HG2 LYS D 69 2.798 -16.464 3.085 1.00 0.00 H +ATOM 892 HG3 LYS D 69 4.153 -16.132 4.050 1.00 0.00 H +ATOM 893 HD2 LYS D 69 3.754 -18.339 4.366 1.00 0.00 H +ATOM 894 HD3 LYS D 69 3.325 -17.510 5.772 1.00 0.00 H +ATOM 895 HE2 LYS D 69 1.040 -17.473 5.181 1.00 0.00 H +ATOM 896 HE3 LYS D 69 1.531 -18.292 3.759 1.00 0.00 H +ATOM 897 HZ1 LYS D 69 2.098 -20.017 4.895 1.00 0.00 H +ATOM 898 HZ2 LYS D 69 0.971 -19.675 5.408 1.00 0.00 H +ATOM 899 HZ3 LYS D 69 2.049 -19.430 6.053 1.00 0.00 H +ATOM 900 N ALA D 70 1.877 -11.787 4.957 1.00 0.00 N +ATOM 901 CA ALA D 70 1.040 -10.645 5.241 1.00 0.00 C +ATOM 902 C ALA D 70 0.276 -10.106 4.044 1.00 0.00 C +ATOM 903 O ALA D 70 -0.499 -9.167 4.145 1.00 0.00 O +ATOM 904 CB ALA D 70 1.959 -9.596 5.852 1.00 0.00 C +ATOM 905 H ALA D 70 2.861 -11.719 5.065 1.00 0.00 H +ATOM 906 HA ALA D 70 0.314 -10.941 5.993 1.00 0.00 H +ATOM 907 HB1 ALA D 70 2.783 -9.367 5.192 1.00 0.00 H +ATOM 908 HB2 ALA D 70 1.412 -8.705 6.111 1.00 0.00 H +ATOM 909 HB3 ALA D 70 2.409 -10.002 6.747 1.00 0.00 H +ATOM 910 N ALA D 71 0.460 -10.683 2.860 1.00 0.00 N +ATOM 911 CA ALA D 71 0.062 -10.210 1.559 1.00 0.00 C +ATOM 912 C ALA D 71 -1.394 -10.299 1.152 1.00 0.00 C +ATOM 913 O ALA D 71 -1.760 -9.791 0.116 1.00 0.00 O +ATOM 914 CB ALA D 71 0.969 -10.910 0.577 1.00 0.00 C +ATOM 915 H ALA D 71 1.081 -11.472 2.895 1.00 0.00 H +ATOM 916 HA ALA D 71 0.275 -9.153 1.509 1.00 0.00 H +ATOM 917 HB1 ALA D 71 0.950 -11.947 0.685 1.00 0.00 H +ATOM 918 HB2 ALA D 71 0.680 -10.691 -0.422 1.00 0.00 H +ATOM 919 HB3 ALA D 71 1.953 -10.563 0.715 1.00 0.00 H +ATOM 920 N ALA D 72 -2.278 -10.777 2.007 1.00 0.00 N +ATOM 921 CA ALA D 72 -3.688 -10.466 1.995 1.00 0.00 C +ATOM 922 C ALA D 72 -4.075 -9.651 3.210 1.00 0.00 C +ATOM 923 O ALA D 72 -4.851 -8.710 3.103 1.00 0.00 O +ATOM 924 CB ALA D 72 -4.492 -11.734 1.802 1.00 0.00 C +ATOM 925 H ALA D 72 -1.983 -11.366 2.750 1.00 0.00 H +ATOM 926 HA ALA D 72 -3.849 -9.801 1.158 1.00 0.00 H +ATOM 927 HB1 ALA D 72 -4.816 -12.051 2.337 1.00 0.00 H +ATOM 928 HB2 ALA D 72 -4.216 -12.288 1.546 1.00 0.00 H +ATOM 929 HB3 ALA D 72 -5.034 -11.747 1.393 1.00 0.00 H +ATOM 930 N ALA D 73 -3.457 -9.874 4.363 1.00 0.00 N +ATOM 931 CA ALA D 73 -3.763 -9.267 5.635 1.00 0.00 C +ATOM 932 C ALA D 73 -3.549 -7.772 5.721 1.00 0.00 C +ATOM 933 O ALA D 73 -4.059 -7.172 6.646 1.00 0.00 O +ATOM 934 CB ALA D 73 -2.968 -10.010 6.689 1.00 0.00 C +ATOM 935 H ALA D 73 -2.848 -10.666 4.398 1.00 0.00 H +ATOM 936 HA ALA D 73 -4.814 -9.437 5.817 1.00 0.00 H +ATOM 937 HB1 ALA D 73 -1.922 -9.888 6.537 1.00 0.00 H +ATOM 938 HB2 ALA D 73 -3.218 -9.637 7.653 1.00 0.00 H +ATOM 939 HB3 ALA D 73 -3.183 -11.054 6.673 1.00 0.00 H +ATOM 940 N ALA D 74 -2.901 -7.143 4.746 1.00 0.00 N +ATOM 941 CA ALA D 74 -3.144 -5.754 4.447 1.00 0.00 C +ATOM 942 C ALA D 74 -3.889 -5.563 3.145 1.00 0.00 C +ATOM 943 O ALA D 74 -4.893 -4.869 3.066 1.00 0.00 O +ATOM 944 CB ALA D 74 -1.835 -4.993 4.422 1.00 0.00 C +ATOM 945 H ALA D 74 -2.426 -7.713 4.075 1.00 0.00 H +ATOM 946 HA ALA D 74 -3.771 -5.327 5.220 1.00 0.00 H +ATOM 947 HB1 ALA D 74 -1.268 -5.088 4.002 1.00 0.00 H +ATOM 948 HB2 ALA D 74 -1.442 -4.978 4.952 1.00 0.00 H +ATOM 949 HB3 ALA D 74 -1.848 -4.316 4.226 1.00 0.00 H +ATOM 950 N ILE D 75 -3.359 -6.117 2.058 1.00 0.00 N +ATOM 951 CA ILE D 75 -3.733 -5.811 0.700 1.00 0.00 C +ATOM 952 C ILE D 75 -5.196 -6.073 0.393 1.00 0.00 C +ATOM 953 O ILE D 75 -5.791 -5.347 -0.389 1.00 0.00 O +ATOM 954 CB ILE D 75 -2.888 -6.571 -0.308 1.00 0.00 C +ATOM 955 CG1 ILE D 75 -1.403 -6.555 0.027 1.00 0.00 C +ATOM 956 CG2 ILE D 75 -3.099 -6.067 -1.721 1.00 0.00 C +ATOM 957 CD1 ILE D 75 -0.807 -5.181 0.159 1.00 0.00 C +ATOM 958 H ILE D 75 -2.547 -6.685 2.211 1.00 0.00 H +ATOM 959 HA ILE D 75 -3.556 -4.761 0.528 1.00 0.00 H +ATOM 960 HB ILE D 75 -3.239 -7.591 -0.270 1.00 0.00 H +ATOM 961 HG12 ILE D 75 -1.259 -7.081 0.970 1.00 0.00 H +ATOM 962 HG13 ILE D 75 -0.863 -7.129 -0.713 1.00 0.00 H +ATOM 963 HG21 ILE D 75 -3.036 -4.996 -1.748 1.00 0.00 H +ATOM 964 HG22 ILE D 75 -2.339 -6.503 -2.348 1.00 0.00 H +ATOM 965 HG23 ILE D 75 -4.068 -6.381 -2.074 1.00 0.00 H +ATOM 966 HD11 ILE D 75 -0.792 -4.707 -0.775 1.00 0.00 H +ATOM 967 HD12 ILE D 75 -1.403 -4.618 0.811 1.00 0.00 H +ATOM 968 HD13 ILE D 75 0.183 -5.183 0.540 1.00 0.00 H +ATOM 969 N LYS D 76 -5.812 -7.078 1.007 1.00 0.00 N +ATOM 970 CA LYS D 76 -7.155 -7.519 0.711 1.00 0.00 C +ATOM 971 C LYS D 76 -8.201 -6.549 1.230 1.00 0.00 C +ATOM 972 O LYS D 76 -9.167 -6.301 0.528 1.00 0.00 O +ATOM 973 CB LYS D 76 -7.230 -8.910 1.329 1.00 0.00 C +ATOM 974 CG LYS D 76 -8.249 -9.920 0.837 1.00 0.00 C +ATOM 975 CD LYS D 76 -9.560 -9.729 1.524 1.00 0.00 C +ATOM 976 CE LYS D 76 -10.493 -10.843 1.122 1.00 0.00 C +ATOM 977 NZ LYS D 76 -11.678 -10.932 1.912 1.00 0.00 N +ATOM 978 H LYS D 76 -5.303 -7.518 1.750 1.00 0.00 H +ATOM 979 HA LYS D 76 -7.262 -7.541 -0.371 1.00 0.00 H +ATOM 980 HB2 LYS D 76 -6.254 -9.368 1.170 1.00 0.00 H +ATOM 981 HB3 LYS D 76 -7.295 -8.790 2.402 1.00 0.00 H +ATOM 982 HG2 LYS D 76 -8.378 -9.839 -0.243 1.00 0.00 H +ATOM 983 HG3 LYS D 76 -7.841 -10.883 1.059 1.00 0.00 H +ATOM 984 HD2 LYS D 76 -9.421 -9.715 2.605 1.00 0.00 H +ATOM 985 HD3 LYS D 76 -10.014 -8.813 1.246 1.00 0.00 H +ATOM 986 HE2 LYS D 76 -10.766 -10.715 0.075 1.00 0.00 H +ATOM 987 HE3 LYS D 76 -10.010 -11.761 1.216 1.00 0.00 H +ATOM 988 HZ1 LYS D 76 -11.491 -10.991 2.855 1.00 0.00 H +ATOM 989 HZ2 LYS D 76 -12.214 -10.147 1.791 1.00 0.00 H +ATOM 990 HZ3 LYS D 76 -12.235 -11.724 1.701 1.00 0.00 H +ATOM 991 N ALA D 77 -7.975 -5.924 2.385 1.00 0.00 N +ATOM 992 CA ALA D 77 -8.679 -4.726 2.781 1.00 0.00 C +ATOM 993 C ALA D 77 -8.311 -3.543 1.909 1.00 0.00 C +ATOM 994 O ALA D 77 -9.168 -2.844 1.382 1.00 0.00 O +ATOM 995 CB ALA D 77 -8.455 -4.481 4.259 1.00 0.00 C +ATOM 996 H ALA D 77 -7.196 -6.229 2.924 1.00 0.00 H +ATOM 997 HA ALA D 77 -9.744 -4.857 2.633 1.00 0.00 H +ATOM 998 HB1 ALA D 77 -9.038 -3.654 4.595 1.00 0.00 H +ATOM 999 HB2 ALA D 77 -8.745 -5.343 4.816 1.00 0.00 H +ATOM 1000 HB3 ALA D 77 -7.429 -4.251 4.462 1.00 0.00 H +ATOM 1001 N ILE D 78 -7.026 -3.326 1.640 1.00 0.00 N +ATOM 1002 CA ILE D 78 -6.525 -2.100 1.065 1.00 0.00 C +ATOM 1003 C ILE D 78 -6.922 -1.941 -0.390 1.00 0.00 C +ATOM 1004 O ILE D 78 -7.360 -0.869 -0.775 1.00 0.00 O +ATOM 1005 CB ILE D 78 -5.035 -1.937 1.328 1.00 0.00 C +ATOM 1006 CG1 ILE D 78 -4.744 -1.605 2.782 1.00 0.00 C +ATOM 1007 CG2 ILE D 78 -4.325 -0.985 0.382 1.00 0.00 C +ATOM 1008 CD1 ILE D 78 -4.982 -0.182 3.211 1.00 0.00 C +ATOM 1009 H ILE D 78 -6.369 -4.043 1.886 1.00 0.00 H +ATOM 1010 HA ILE D 78 -6.999 -1.246 1.545 1.00 0.00 H +ATOM 1011 HB ILE D 78 -4.591 -2.901 1.116 1.00 0.00 H +ATOM 1012 HG12 ILE D 78 -5.346 -2.260 3.413 1.00 0.00 H +ATOM 1013 HG13 ILE D 78 -3.711 -1.834 2.966 1.00 0.00 H +ATOM 1014 HG21 ILE D 78 -4.759 -0.011 0.407 1.00 0.00 H +ATOM 1015 HG22 ILE D 78 -3.290 -0.891 0.636 1.00 0.00 H +ATOM 1016 HG23 ILE D 78 -4.317 -1.360 -0.625 1.00 0.00 H +ATOM 1017 HD11 ILE D 78 -4.405 0.390 3.077 1.00 0.00 H +ATOM 1018 HD12 ILE D 78 -5.044 -0.121 3.993 1.00 0.00 H +ATOM 1019 HD13 ILE D 78 -5.629 0.217 2.967 1.00 0.00 H +ATOM 1020 N ALA D 79 -6.933 -3.000 -1.198 1.00 0.00 N +ATOM 1021 CA ALA D 79 -7.406 -2.910 -2.557 1.00 0.00 C +ATOM 1022 C ALA D 79 -8.883 -2.631 -2.691 1.00 0.00 C +ATOM 1023 O ALA D 79 -9.296 -2.249 -3.739 1.00 0.00 O +ATOM 1024 CB ALA D 79 -6.979 -4.171 -3.272 1.00 0.00 C +ATOM 1025 H ALA D 79 -6.628 -3.870 -0.802 1.00 0.00 H +ATOM 1026 HA ALA D 79 -6.900 -2.098 -3.044 1.00 0.00 H +ATOM 1027 HB1 ALA D 79 -7.447 -5.003 -2.829 1.00 0.00 H +ATOM 1028 HB2 ALA D 79 -7.269 -4.088 -4.287 1.00 0.00 H +ATOM 1029 HB3 ALA D 79 -5.934 -4.296 -3.186 1.00 0.00 H +ATOM 1030 N ALA D 80 -9.678 -2.761 -1.649 1.00 0.00 N +ATOM 1031 CA ALA D 80 -11.074 -2.387 -1.568 1.00 0.00 C +ATOM 1032 C ALA D 80 -11.225 -0.988 -1.009 1.00 0.00 C +ATOM 1033 O ALA D 80 -12.018 -0.198 -1.485 1.00 0.00 O +ATOM 1034 CB ALA D 80 -11.815 -3.431 -0.760 1.00 0.00 C +ATOM 1035 H ALA D 80 -9.181 -2.988 -0.823 1.00 0.00 H +ATOM 1036 HA ALA D 80 -11.480 -2.351 -2.576 1.00 0.00 H +ATOM 1037 HB1 ALA D 80 -11.750 -4.358 -1.253 1.00 0.00 H +ATOM 1038 HB2 ALA D 80 -11.388 -3.487 0.203 1.00 0.00 H +ATOM 1039 HB3 ALA D 80 -12.834 -3.185 -0.663 1.00 0.00 H +ATOM 1040 N ILE D 81 -10.416 -0.621 -0.025 1.00 0.00 N +ATOM 1041 CA ILE D 81 -10.273 0.694 0.558 1.00 0.00 C +ATOM 1042 C ILE D 81 -9.778 1.677 -0.490 1.00 0.00 C +ATOM 1043 O ILE D 81 -10.215 2.819 -0.477 1.00 0.00 O +ATOM 1044 CB ILE D 81 -9.376 0.620 1.786 1.00 0.00 C +ATOM 1045 CG1 ILE D 81 -10.068 -0.090 2.938 1.00 0.00 C +ATOM 1046 CG2 ILE D 81 -8.881 1.963 2.288 1.00 0.00 C +ATOM 1047 CD1 ILE D 81 -9.132 -0.579 4.023 1.00 0.00 C +ATOM 1048 H ILE D 81 -9.815 -1.340 0.315 1.00 0.00 H +ATOM 1049 HA ILE D 81 -11.254 1.024 0.878 1.00 0.00 H +ATOM 1050 HB ILE D 81 -8.482 0.086 1.494 1.00 0.00 H +ATOM 1051 HG12 ILE D 81 -10.805 0.582 3.376 1.00 0.00 H +ATOM 1052 HG13 ILE D 81 -10.591 -0.957 2.568 1.00 0.00 H +ATOM 1053 HG21 ILE D 81 -9.668 2.598 2.574 1.00 0.00 H +ATOM 1054 HG22 ILE D 81 -8.276 1.821 3.148 1.00 0.00 H +ATOM 1055 HG23 ILE D 81 -8.288 2.413 1.531 1.00 0.00 H +ATOM 1056 HD11 ILE D 81 -8.722 0.244 4.551 1.00 0.00 H +ATOM 1057 HD12 ILE D 81 -9.655 -1.186 4.735 1.00 0.00 H +ATOM 1058 HD13 ILE D 81 -8.336 -1.139 3.569 1.00 0.00 H +ATOM 1059 N ILE D 82 -8.899 1.268 -1.399 1.00 0.00 N +ATOM 1060 CA ILE D 82 -8.452 2.066 -2.513 1.00 0.00 C +ATOM 1061 C ILE D 82 -9.597 2.472 -3.417 1.00 0.00 C +ATOM 1062 O ILE D 82 -9.782 3.648 -3.676 1.00 0.00 O +ATOM 1063 CB ILE D 82 -7.312 1.368 -3.243 1.00 0.00 C +ATOM 1064 CG1 ILE D 82 -6.067 1.572 -2.399 1.00 0.00 C +ATOM 1065 CG2 ILE D 82 -7.083 1.884 -4.652 1.00 0.00 C +ATOM 1066 CD1 ILE D 82 -4.761 1.058 -2.976 1.00 0.00 C +ATOM 1067 H ILE D 82 -8.479 0.364 -1.259 1.00 0.00 H +ATOM 1068 HA ILE D 82 -8.063 3.003 -2.135 1.00 0.00 H +ATOM 1069 HB ILE D 82 -7.565 0.315 -3.291 1.00 0.00 H +ATOM 1070 HG12 ILE D 82 -5.955 2.641 -2.214 1.00 0.00 H +ATOM 1071 HG13 ILE D 82 -6.236 1.109 -1.435 1.00 0.00 H +ATOM 1072 HG21 ILE D 82 -6.831 2.933 -4.669 1.00 0.00 H +ATOM 1073 HG22 ILE D 82 -6.314 1.303 -5.135 1.00 0.00 H +ATOM 1074 HG23 ILE D 82 -7.956 1.769 -5.272 1.00 0.00 H +ATOM 1075 HD11 ILE D 82 -3.980 1.153 -2.253 1.00 0.00 H +ATOM 1076 HD12 ILE D 82 -4.819 0.028 -3.225 1.00 0.00 H +ATOM 1077 HD13 ILE D 82 -4.491 1.650 -3.807 1.00 0.00 H +ATOM 1078 N LYS D 83 -10.390 1.493 -3.842 1.00 0.00 N +ATOM 1079 CA LYS D 83 -11.592 1.682 -4.615 1.00 0.00 C +ATOM 1080 C LYS D 83 -12.583 2.610 -3.941 1.00 0.00 C +ATOM 1081 O LYS D 83 -13.167 3.447 -4.601 1.00 0.00 O +ATOM 1082 CB LYS D 83 -12.183 0.323 -4.926 1.00 0.00 C +ATOM 1083 CG LYS D 83 -13.301 0.351 -5.938 1.00 0.00 C +ATOM 1084 CD LYS D 83 -12.941 0.732 -7.350 1.00 0.00 C +ATOM 1085 CE LYS D 83 -12.022 -0.241 -7.934 1.00 0.00 C +ATOM 1086 NZ LYS D 83 -11.843 -0.046 -9.314 1.00 0.00 N +ATOM 1087 H LYS D 83 -10.098 0.587 -3.526 1.00 0.00 H +ATOM 1088 HA LYS D 83 -11.288 2.140 -5.546 1.00 0.00 H +ATOM 1089 HB2 LYS D 83 -11.391 -0.334 -5.286 1.00 0.00 H +ATOM 1090 HB3 LYS D 83 -12.577 -0.107 -4.018 1.00 0.00 H +ATOM 1091 HG2 LYS D 83 -13.752 -0.641 -5.964 1.00 0.00 H +ATOM 1092 HG3 LYS D 83 -14.057 1.017 -5.593 1.00 0.00 H +ATOM 1093 HD2 LYS D 83 -13.846 0.787 -7.956 1.00 0.00 H +ATOM 1094 HD3 LYS D 83 -12.519 1.684 -7.358 1.00 0.00 H +ATOM 1095 HE2 LYS D 83 -11.059 -0.181 -7.428 1.00 0.00 H +ATOM 1096 HE3 LYS D 83 -12.393 -1.199 -7.785 1.00 0.00 H +ATOM 1097 HZ1 LYS D 83 -12.648 -0.120 -9.783 1.00 0.00 H +ATOM 1098 HZ2 LYS D 83 -11.556 0.808 -9.534 1.00 0.00 H +ATOM 1099 HZ3 LYS D 83 -11.237 -0.652 -9.683 1.00 0.00 H +ATOM 1100 N ALA D 84 -12.791 2.508 -2.633 1.00 0.00 N +ATOM 1101 CA ALA D 84 -13.669 3.330 -1.836 1.00 0.00 C +ATOM 1102 C ALA D 84 -13.107 4.707 -1.563 1.00 0.00 C +ATOM 1103 O ALA D 84 -13.840 5.646 -1.393 1.00 0.00 O +ATOM 1104 CB ALA D 84 -13.985 2.595 -0.554 1.00 0.00 C +ATOM 1105 H ALA D 84 -12.249 1.788 -2.201 1.00 0.00 H +ATOM 1106 HA ALA D 84 -14.596 3.454 -2.373 1.00 0.00 H +ATOM 1107 HB1 ALA D 84 -13.101 2.445 -0.003 1.00 0.00 H +ATOM 1108 HB2 ALA D 84 -14.661 3.149 0.036 1.00 0.00 H +ATOM 1109 HB3 ALA D 84 -14.358 1.653 -0.805 1.00 0.00 H +ATOM 1110 N GLY D 85 -11.806 4.866 -1.453 1.00 0.00 N +ATOM 1111 CA GLY D 85 -11.075 6.035 -1.076 1.00 0.00 C +ATOM 1112 C GLY D 85 -11.087 7.073 -2.160 1.00 0.00 C +ATOM 1113 O GLY D 85 -11.305 8.217 -1.909 1.00 0.00 O +ATOM 1114 H GLY D 85 -11.276 4.045 -1.596 1.00 0.00 H +ATOM 1115 HA2 GLY D 85 -11.460 6.449 -0.166 1.00 0.00 H +ATOM 1116 HA3 GLY D 85 -10.053 5.740 -0.909 1.00 0.00 H +ATOM 1117 N GLY D 86 -10.901 6.670 -3.380 1.00 0.00 N +ATOM 1118 CA GLY D 86 -10.860 7.522 -4.517 1.00 0.00 C +ATOM 1119 C GLY D 86 -9.496 7.867 -5.043 1.00 0.00 C +ATOM 1120 O GLY D 86 -9.358 8.773 -5.819 1.00 0.00 O +ATOM 1121 H GLY D 86 -10.757 5.713 -3.507 1.00 0.00 H +ATOM 1122 HA2 GLY D 86 -11.360 7.044 -5.294 1.00 0.00 H +ATOM 1123 HA3 GLY D 86 -11.350 8.427 -4.310 1.00 0.00 H +ATOM 1124 N TYR D 87 -8.503 7.133 -4.608 1.00 0.00 N +ATOM 1125 CA TYR D 87 -7.141 7.239 -5.045 1.00 0.00 C +ATOM 1126 C TYR D 87 -7.035 7.225 -6.539 1.00 0.00 C +ATOM 1127 O TYR D 87 -7.429 6.362 -7.168 1.00 0.00 O +ATOM 1128 CB TYR D 87 -6.337 6.087 -4.466 1.00 0.00 C +ATOM 1129 CG TYR D 87 -5.893 6.159 -3.030 1.00 0.00 C +ATOM 1130 CD1 TYR D 87 -4.900 7.002 -2.570 1.00 0.00 C +ATOM 1131 CD2 TYR D 87 -6.426 5.218 -2.162 1.00 0.00 C +ATOM 1132 CE1 TYR D 87 -4.380 6.822 -1.288 1.00 0.00 C +ATOM 1133 CE2 TYR D 87 -5.876 4.986 -0.899 1.00 0.00 C +ATOM 1134 CZ TYR D 87 -4.823 5.786 -0.464 1.00 0.00 C +ATOM 1135 OH TYR D 87 -4.285 5.570 0.762 1.00 0.00 O +ATOM 1136 H TYR D 87 -8.682 6.393 -3.981 1.00 0.00 H +ATOM 1137 HA TYR D 87 -6.742 8.175 -4.713 1.00 0.00 H +ATOM 1138 HB2 TYR D 87 -6.953 5.193 -4.570 1.00 0.00 H +ATOM 1139 HB3 TYR D 87 -5.445 5.890 -5.041 1.00 0.00 H +ATOM 1140 HD1 TYR D 87 -4.508 7.765 -3.193 1.00 0.00 H +ATOM 1141 HD2 TYR D 87 -7.182 4.592 -2.572 1.00 0.00 H +ATOM 1142 HE1 TYR D 87 -3.598 7.460 -0.941 1.00 0.00 H +ATOM 1143 HE2 TYR D 87 -6.250 4.198 -0.279 1.00 0.00 H +ATOM 1144 HH TYR D 87 -4.917 5.838 1.408 1.00 0.00 H +HETATM 1145 N NH2 D 88 -6.540 8.187 -7.149 1.00 0.00 N +HETATM 1146 HN1 NH2 D 88 -6.497 8.164 -8.128 1.00 0.00 H +HETATM 1147 HN2 NH2 D 88 -6.256 8.884 -6.593 1.00 0.00 H +TER 1148 NH2 D 88 +ENDMDL +MODEL 5 +HETATM 1 C ACE A 1 -0.515 12.548 1.097 1.00 0.00 C +HETATM 2 O ACE A 1 -0.538 11.662 0.341 1.00 0.00 O +HETATM 3 CH3 ACE A 1 -0.051 12.282 2.478 1.00 0.00 C +HETATM 4 H1 ACE A 1 0.025 12.370 2.768 1.00 0.00 H +HETATM 5 H2 ACE A 1 -0.054 12.136 2.813 1.00 0.00 H +HETATM 6 H3 ACE A 1 0.175 12.121 2.796 1.00 0.00 H +ATOM 7 N ALA A 2 -0.870 13.769 0.789 1.00 0.00 N +ATOM 8 CA ALA A 2 -1.360 14.231 -0.432 1.00 0.00 C +ATOM 9 C ALA A 2 -0.505 13.911 -1.628 1.00 0.00 C +ATOM 10 O ALA A 2 -0.962 13.413 -2.618 1.00 0.00 O +ATOM 11 CB ALA A 2 -1.580 15.668 -0.265 1.00 0.00 C +ATOM 12 H ALA A 2 -0.792 14.406 1.454 1.00 0.00 H +ATOM 13 HA ALA A 2 -2.266 13.765 -0.619 1.00 0.00 H +ATOM 14 HB1 ALA A 2 -0.703 16.117 -0.028 1.00 0.00 H +ATOM 15 HB2 ALA A 2 -1.963 16.097 -1.105 1.00 0.00 H +ATOM 16 HB3 ALA A 2 -2.223 15.862 0.525 1.00 0.00 H +ATOM 17 N LYS A 3 0.749 14.272 -1.584 1.00 0.00 N +ATOM 18 CA LYS A 3 1.692 14.077 -2.654 1.00 0.00 C +ATOM 19 C LYS A 3 2.265 12.677 -2.728 1.00 0.00 C +ATOM 20 O LYS A 3 2.543 12.206 -3.812 1.00 0.00 O +ATOM 21 CB LYS A 3 2.878 14.997 -2.472 1.00 0.00 C +ATOM 22 CG LYS A 3 2.537 16.441 -2.517 1.00 0.00 C +ATOM 23 CD LYS A 3 3.750 17.329 -2.469 1.00 0.00 C +ATOM 24 CE LYS A 3 3.318 18.743 -2.371 1.00 0.00 C +ATOM 25 NZ LYS A 3 4.406 19.674 -2.431 1.00 0.00 N +ATOM 26 H LYS A 3 1.053 14.671 -0.743 1.00 0.00 H +ATOM 27 HA LYS A 3 1.234 14.301 -3.603 1.00 0.00 H +ATOM 28 HB2 LYS A 3 3.370 14.771 -1.525 1.00 0.00 H +ATOM 29 HB3 LYS A 3 3.563 14.803 -3.256 1.00 0.00 H +ATOM 30 HG2 LYS A 3 1.966 16.655 -3.421 1.00 0.00 H +ATOM 31 HG3 LYS A 3 1.923 16.649 -1.690 1.00 0.00 H +ATOM 32 HD2 LYS A 3 4.365 17.074 -1.605 1.00 0.00 H +ATOM 33 HD3 LYS A 3 4.350 17.136 -3.325 1.00 0.00 H +ATOM 34 HE2 LYS A 3 2.627 18.959 -3.185 1.00 0.00 H +ATOM 35 HE3 LYS A 3 2.785 18.874 -1.494 1.00 0.00 H +ATOM 36 HZ1 LYS A 3 4.143 20.588 -2.305 1.00 0.00 H +ATOM 37 HZ2 LYS A 3 5.025 19.488 -1.770 1.00 0.00 H +ATOM 38 HZ3 LYS A 3 4.850 19.660 -3.254 1.00 0.00 H +ATOM 39 N ALA A 4 2.460 12.050 -1.576 1.00 0.00 N +ATOM 40 CA ALA A 4 2.871 10.686 -1.368 1.00 0.00 C +ATOM 41 C ALA A 4 1.997 9.671 -2.078 1.00 0.00 C +ATOM 42 O ALA A 4 2.416 8.566 -2.391 1.00 0.00 O +ATOM 43 CB ALA A 4 2.823 10.435 0.127 1.00 0.00 C +ATOM 44 H ALA A 4 2.232 12.578 -0.784 1.00 0.00 H +ATOM 45 HA ALA A 4 3.874 10.570 -1.745 1.00 0.00 H +ATOM 46 HB1 ALA A 4 3.444 11.180 0.580 1.00 0.00 H +ATOM 47 HB2 ALA A 4 1.849 10.546 0.546 1.00 0.00 H +ATOM 48 HB3 ALA A 4 3.221 9.465 0.380 1.00 0.00 H +ATOM 49 N ALA A 5 0.757 10.062 -2.313 1.00 0.00 N +ATOM 50 CA ALA A 5 -0.342 9.208 -2.701 1.00 0.00 C +ATOM 51 C ALA A 5 -0.130 8.595 -4.072 1.00 0.00 C +ATOM 52 O ALA A 5 0.411 7.504 -4.170 1.00 0.00 O +ATOM 53 CB ALA A 5 -1.685 9.865 -2.424 1.00 0.00 C +ATOM 54 H ALA A 5 0.614 11.032 -2.163 1.00 0.00 H +ATOM 55 HA ALA A 5 -0.361 8.339 -2.053 1.00 0.00 H +ATOM 56 HB1 ALA A 5 -2.448 9.163 -2.649 1.00 0.00 H +ATOM 57 HB2 ALA A 5 -1.759 10.126 -1.394 1.00 0.00 H +ATOM 58 HB3 ALA A 5 -1.815 10.751 -2.994 1.00 0.00 H +ATOM 59 N ALA A 6 -0.424 9.285 -5.168 1.00 0.00 N +ATOM 60 CA ALA A 6 -0.205 8.744 -6.488 1.00 0.00 C +ATOM 61 C ALA A 6 1.208 8.405 -6.831 1.00 0.00 C +ATOM 62 O ALA A 6 1.421 7.700 -7.692 1.00 0.00 O +ATOM 63 CB ALA A 6 -0.828 9.659 -7.476 1.00 0.00 C +ATOM 64 H ALA A 6 -0.850 10.181 -5.076 1.00 0.00 H +ATOM 65 HA ALA A 6 -0.751 7.824 -6.489 1.00 0.00 H +ATOM 66 HB1 ALA A 6 -0.734 9.286 -8.444 1.00 0.00 H +ATOM 67 HB2 ALA A 6 -1.820 9.769 -7.306 1.00 0.00 H +ATOM 68 HB3 ALA A 6 -0.363 10.594 -7.405 1.00 0.00 H +ATOM 69 N ALA A 7 2.220 8.829 -6.107 1.00 0.00 N +ATOM 70 CA ALA A 7 3.580 8.382 -6.237 1.00 0.00 C +ATOM 71 C ALA A 7 3.802 6.988 -5.710 1.00 0.00 C +ATOM 72 O ALA A 7 4.679 6.385 -6.150 1.00 0.00 O +ATOM 73 CB ALA A 7 4.523 9.361 -5.586 1.00 0.00 C +ATOM 74 H ALA A 7 1.958 9.433 -5.421 1.00 0.00 H +ATOM 75 HA ALA A 7 3.780 8.306 -7.298 1.00 0.00 H +ATOM 76 HB1 ALA A 7 5.536 9.039 -5.700 1.00 0.00 H +ATOM 77 HB2 ALA A 7 4.417 10.305 -6.046 1.00 0.00 H +ATOM 78 HB3 ALA A 7 4.291 9.459 -4.554 1.00 0.00 H +ATOM 79 N ALA A 8 3.002 6.427 -4.861 1.00 0.00 N +ATOM 80 CA ALA A 8 3.054 5.060 -4.441 1.00 0.00 C +ATOM 81 C ALA A 8 1.862 4.275 -4.924 1.00 0.00 C +ATOM 82 O ALA A 8 2.012 3.257 -5.581 1.00 0.00 O +ATOM 83 CB ALA A 8 3.178 4.993 -2.941 1.00 0.00 C +ATOM 84 H ALA A 8 2.290 7.009 -4.510 1.00 0.00 H +ATOM 85 HA ALA A 8 3.916 4.575 -4.873 1.00 0.00 H +ATOM 86 HB1 ALA A 8 3.500 5.454 -2.513 1.00 0.00 H +ATOM 87 HB2 ALA A 8 2.617 4.955 -2.592 1.00 0.00 H +ATOM 88 HB3 ALA A 8 3.526 4.498 -2.584 1.00 0.00 H +ATOM 89 N ILE A 9 0.660 4.785 -4.708 1.00 0.00 N +ATOM 90 CA ILE A 9 -0.589 4.120 -4.999 1.00 0.00 C +ATOM 91 C ILE A 9 -0.799 3.902 -6.485 1.00 0.00 C +ATOM 92 O ILE A 9 -1.355 2.885 -6.866 1.00 0.00 O +ATOM 93 CB ILE A 9 -1.780 4.855 -4.410 1.00 0.00 C +ATOM 94 CG1 ILE A 9 -1.614 5.271 -2.961 1.00 0.00 C +ATOM 95 CG2 ILE A 9 -3.056 4.037 -4.538 1.00 0.00 C +ATOM 96 CD1 ILE A 9 -1.206 4.158 -2.037 1.00 0.00 C +ATOM 97 H ILE A 9 0.612 5.660 -4.222 1.00 0.00 H +ATOM 98 HA ILE A 9 -0.527 3.150 -4.531 1.00 0.00 H +ATOM 99 HB ILE A 9 -1.922 5.720 -5.043 1.00 0.00 H +ATOM 100 HG12 ILE A 9 -0.858 6.055 -2.911 1.00 0.00 H +ATOM 101 HG13 ILE A 9 -2.532 5.715 -2.612 1.00 0.00 H +ATOM 102 HG21 ILE A 9 -3.365 4.040 -5.535 1.00 0.00 H +ATOM 103 HG22 ILE A 9 -2.917 3.073 -4.223 1.00 0.00 H +ATOM 104 HG23 ILE A 9 -3.814 4.462 -3.950 1.00 0.00 H +ATOM 105 HD11 ILE A 9 -0.320 3.712 -2.373 1.00 0.00 H +ATOM 106 HD12 ILE A 9 -1.042 4.583 -1.092 1.00 0.00 H +ATOM 107 HD13 ILE A 9 -1.983 3.487 -1.982 1.00 0.00 H +ATOM 108 N LYS A 10 -0.342 4.813 -7.337 1.00 0.00 N +ATOM 109 CA LYS A 10 -0.563 4.716 -8.761 1.00 0.00 C +ATOM 110 C LYS A 10 0.276 3.603 -9.359 1.00 0.00 C +ATOM 111 O LYS A 10 -0.220 2.855 -10.185 1.00 0.00 O +ATOM 112 CB LYS A 10 -0.254 6.080 -9.354 1.00 0.00 C +ATOM 113 CG LYS A 10 -1.094 6.520 -10.528 1.00 0.00 C +ATOM 114 CD LYS A 10 -0.628 6.130 -11.806 1.00 0.00 C +ATOM 115 CE LYS A 10 -1.491 6.586 -12.917 1.00 0.00 C +ATOM 116 NZ LYS A 10 -1.079 6.293 -14.176 1.00 0.00 N +ATOM 117 H LYS A 10 0.239 5.532 -6.967 1.00 0.00 H +ATOM 118 HA LYS A 10 -1.601 4.442 -8.924 1.00 0.00 H +ATOM 119 HB2 LYS A 10 -0.402 6.814 -8.561 1.00 0.00 H +ATOM 120 HB3 LYS A 10 0.778 6.164 -9.596 1.00 0.00 H +ATOM 121 HG2 LYS A 10 -2.108 6.144 -10.395 1.00 0.00 H +ATOM 122 HG3 LYS A 10 -1.128 7.526 -10.519 1.00 0.00 H +ATOM 123 HD2 LYS A 10 0.382 6.513 -11.952 1.00 0.00 H +ATOM 124 HD3 LYS A 10 -0.589 5.175 -11.840 1.00 0.00 H +ATOM 125 HE2 LYS A 10 -2.483 6.157 -12.776 1.00 0.00 H +ATOM 126 HE3 LYS A 10 -1.588 7.542 -12.872 1.00 0.00 H +ATOM 127 HZ1 LYS A 10 -1.694 6.544 -14.882 1.00 0.00 H +ATOM 128 HZ2 LYS A 10 -0.319 6.674 -14.346 1.00 0.00 H +ATOM 129 HZ3 LYS A 10 -0.931 5.415 -14.261 1.00 0.00 H +ATOM 130 N ALA A 11 1.483 3.380 -8.849 1.00 0.00 N +ATOM 131 CA ALA A 11 2.254 2.170 -9.013 1.00 0.00 C +ATOM 132 C ALA A 11 1.545 0.974 -8.412 1.00 0.00 C +ATOM 133 O ALA A 11 1.325 -0.009 -9.102 1.00 0.00 O +ATOM 134 CB ALA A 11 3.667 2.369 -8.490 1.00 0.00 C +ATOM 135 H ALA A 11 1.821 4.080 -8.222 1.00 0.00 H +ATOM 136 HA ALA A 11 2.342 1.984 -10.076 1.00 0.00 H +ATOM 137 HB1 ALA A 11 4.107 3.093 -8.984 1.00 0.00 H +ATOM 138 HB2 ALA A 11 3.710 2.609 -7.543 1.00 0.00 H +ATOM 139 HB3 ALA A 11 4.271 1.579 -8.596 1.00 0.00 H +ATOM 140 N ILE A 12 1.168 1.009 -7.137 1.00 0.00 N +ATOM 141 CA ILE A 12 0.759 -0.168 -6.402 1.00 0.00 C +ATOM 142 C ILE A 12 -0.547 -0.715 -6.948 1.00 0.00 C +ATOM 143 O ILE A 12 -0.627 -1.911 -7.187 1.00 0.00 O +ATOM 144 CB ILE A 12 0.785 0.039 -4.900 1.00 0.00 C +ATOM 145 CG1 ILE A 12 1.384 -1.197 -4.263 1.00 0.00 C +ATOM 146 CG2 ILE A 12 -0.571 0.338 -4.285 1.00 0.00 C +ATOM 147 CD1 ILE A 12 1.443 -1.204 -2.752 1.00 0.00 C +ATOM 148 H ILE A 12 1.179 1.881 -6.636 1.00 0.00 H +ATOM 149 HA ILE A 12 1.464 -0.955 -6.647 1.00 0.00 H +ATOM 150 HB ILE A 12 1.452 0.861 -4.671 1.00 0.00 H +ATOM 151 HG12 ILE A 12 0.821 -2.071 -4.592 1.00 0.00 H +ATOM 152 HG13 ILE A 12 2.390 -1.282 -4.652 1.00 0.00 H +ATOM 153 HG21 ILE A 12 -1.170 -0.554 -4.275 1.00 0.00 H +ATOM 154 HG22 ILE A 12 -0.482 0.693 -3.281 1.00 0.00 H +ATOM 155 HG23 ILE A 12 -1.108 1.071 -4.872 1.00 0.00 H +ATOM 156 HD11 ILE A 12 2.184 -1.914 -2.433 1.00 0.00 H +ATOM 157 HD12 ILE A 12 1.722 -0.243 -2.365 1.00 0.00 H +ATOM 158 HD13 ILE A 12 0.495 -1.489 -2.341 1.00 0.00 H +ATOM 159 N ALA A 13 -1.504 0.143 -7.296 1.00 0.00 N +ATOM 160 CA ALA A 13 -2.747 -0.334 -7.857 1.00 0.00 C +ATOM 161 C ALA A 13 -2.624 -0.975 -9.229 1.00 0.00 C +ATOM 162 O ALA A 13 -3.486 -1.740 -9.613 1.00 0.00 O +ATOM 163 CB ALA A 13 -3.751 0.800 -7.860 1.00 0.00 C +ATOM 164 H ALA A 13 -1.327 1.120 -7.170 1.00 0.00 H +ATOM 165 HA ALA A 13 -3.100 -1.124 -7.211 1.00 0.00 H +ATOM 166 HB1 ALA A 13 -4.691 0.388 -8.108 1.00 0.00 H +ATOM 167 HB2 ALA A 13 -3.811 1.220 -6.881 1.00 0.00 H +ATOM 168 HB3 ALA A 13 -3.472 1.593 -8.512 1.00 0.00 H +ATOM 169 N ALA A 14 -1.535 -0.754 -9.944 1.00 0.00 N +ATOM 170 CA ALA A 14 -1.191 -1.470 -11.144 1.00 0.00 C +ATOM 171 C ALA A 14 -0.385 -2.719 -10.869 1.00 0.00 C +ATOM 172 O ALA A 14 -0.640 -3.739 -11.454 1.00 0.00 O +ATOM 173 CB ALA A 14 -0.453 -0.517 -12.064 1.00 0.00 C +ATOM 174 H ALA A 14 -0.838 -0.231 -9.468 1.00 0.00 H +ATOM 175 HA ALA A 14 -2.090 -1.783 -11.659 1.00 0.00 H +ATOM 176 HB1 ALA A 14 -1.026 0.345 -12.272 1.00 0.00 H +ATOM 177 HB2 ALA A 14 0.473 -0.220 -11.646 1.00 0.00 H +ATOM 178 HB3 ALA A 14 -0.291 -1.008 -12.992 1.00 0.00 H +ATOM 179 N ILE A 15 0.559 -2.648 -9.941 1.00 0.00 N +ATOM 180 CA ILE A 15 1.388 -3.722 -9.455 1.00 0.00 C +ATOM 181 C ILE A 15 0.598 -4.762 -8.688 1.00 0.00 C +ATOM 182 O ILE A 15 0.934 -5.932 -8.706 1.00 0.00 O +ATOM 183 CB ILE A 15 2.566 -3.180 -8.669 1.00 0.00 C +ATOM 184 CG1 ILE A 15 3.506 -2.345 -9.506 1.00 0.00 C +ATOM 185 CG2 ILE A 15 3.356 -4.301 -8.030 1.00 0.00 C +ATOM 186 CD1 ILE A 15 4.402 -1.393 -8.749 1.00 0.00 C +ATOM 187 H ILE A 15 0.591 -1.777 -9.458 1.00 0.00 H +ATOM 188 HA ILE A 15 1.818 -4.238 -10.305 1.00 0.00 H +ATOM 189 HB ILE A 15 2.154 -2.575 -7.872 1.00 0.00 H +ATOM 190 HG12 ILE A 15 4.121 -3.011 -10.111 1.00 0.00 H +ATOM 191 HG13 ILE A 15 2.926 -1.719 -10.162 1.00 0.00 H +ATOM 192 HG21 ILE A 15 2.832 -4.673 -7.170 1.00 0.00 H +ATOM 193 HG22 ILE A 15 3.586 -5.057 -8.754 1.00 0.00 H +ATOM 194 HG23 ILE A 15 4.282 -3.927 -7.652 1.00 0.00 H +ATOM 195 HD11 ILE A 15 4.456 -0.617 -8.972 1.00 0.00 H +ATOM 196 HD12 ILE A 15 5.109 -1.595 -8.752 1.00 0.00 H +ATOM 197 HD13 ILE A 15 4.272 -1.255 -7.972 1.00 0.00 H +ATOM 198 N ILE A 16 -0.489 -4.412 -8.007 1.00 0.00 N +ATOM 199 CA ILE A 16 -1.395 -5.340 -7.373 1.00 0.00 C +ATOM 200 C ILE A 16 -1.954 -6.343 -8.367 1.00 0.00 C +ATOM 201 O ILE A 16 -1.928 -7.540 -8.124 1.00 0.00 O +ATOM 202 CB ILE A 16 -2.474 -4.585 -6.610 1.00 0.00 C +ATOM 203 CG1 ILE A 16 -1.870 -4.051 -5.326 1.00 0.00 C +ATOM 204 CG2 ILE A 16 -3.651 -5.506 -6.326 1.00 0.00 C +ATOM 205 CD1 ILE A 16 -2.764 -3.178 -4.478 1.00 0.00 C +ATOM 206 H ILE A 16 -0.700 -3.435 -7.958 1.00 0.00 H +ATOM 207 HA ILE A 16 -0.830 -5.939 -6.665 1.00 0.00 H +ATOM 208 HB ILE A 16 -2.815 -3.765 -7.233 1.00 0.00 H +ATOM 209 HG12 ILE A 16 -1.531 -4.894 -4.724 1.00 0.00 H +ATOM 210 HG13 ILE A 16 -1.017 -3.464 -5.587 1.00 0.00 H +ATOM 211 HG21 ILE A 16 -4.201 -5.717 -7.223 1.00 0.00 H +ATOM 212 HG22 ILE A 16 -3.326 -6.427 -5.870 1.00 0.00 H +ATOM 213 HG23 ILE A 16 -4.378 -5.067 -5.679 1.00 0.00 H +ATOM 214 HD11 ILE A 16 -3.523 -3.783 -4.036 1.00 0.00 H +ATOM 215 HD12 ILE A 16 -2.162 -2.740 -3.709 1.00 0.00 H +ATOM 216 HD13 ILE A 16 -3.202 -2.408 -5.060 1.00 0.00 H +ATOM 217 N LYS A 17 -2.399 -5.852 -9.515 1.00 0.00 N +ATOM 218 CA LYS A 17 -2.900 -6.622 -10.624 1.00 0.00 C +ATOM 219 C LYS A 17 -1.807 -7.337 -11.389 1.00 0.00 C +ATOM 220 O LYS A 17 -1.959 -8.488 -11.736 1.00 0.00 O +ATOM 221 CB LYS A 17 -3.685 -5.712 -11.535 1.00 0.00 C +ATOM 222 CG LYS A 17 -4.685 -6.438 -12.370 1.00 0.00 C +ATOM 223 CD LYS A 17 -5.508 -5.539 -13.248 1.00 0.00 C +ATOM 224 CE LYS A 17 -4.791 -5.068 -14.416 1.00 0.00 C +ATOM 225 NZ LYS A 17 -5.552 -4.260 -15.284 1.00 0.00 N +ATOM 226 H LYS A 17 -2.376 -4.851 -9.565 1.00 0.00 H +ATOM 227 HA LYS A 17 -3.553 -7.394 -10.252 1.00 0.00 H +ATOM 228 HB2 LYS A 17 -4.207 -4.975 -10.924 1.00 0.00 H +ATOM 229 HB3 LYS A 17 -3.055 -5.163 -12.163 1.00 0.00 H +ATOM 230 HG2 LYS A 17 -4.172 -7.171 -12.993 1.00 0.00 H +ATOM 231 HG3 LYS A 17 -5.312 -6.964 -11.708 1.00 0.00 H +ATOM 232 HD2 LYS A 17 -6.404 -6.070 -13.570 1.00 0.00 H +ATOM 233 HD3 LYS A 17 -5.811 -4.744 -12.683 1.00 0.00 H +ATOM 234 HE2 LYS A 17 -3.918 -4.505 -14.089 1.00 0.00 H +ATOM 235 HE3 LYS A 17 -4.459 -5.847 -14.923 1.00 0.00 H +ATOM 236 HZ1 LYS A 17 -6.164 -4.638 -15.684 1.00 0.00 H +ATOM 237 HZ2 LYS A 17 -5.143 -3.896 -15.966 1.00 0.00 H +ATOM 238 HZ3 LYS A 17 -5.886 -3.652 -14.864 1.00 0.00 H +ATOM 239 N ALA A 18 -0.679 -6.678 -11.625 1.00 0.00 N +ATOM 240 CA ALA A 18 0.395 -7.164 -12.453 1.00 0.00 C +ATOM 241 C ALA A 18 1.390 -8.041 -11.733 1.00 0.00 C +ATOM 242 O ALA A 18 1.719 -9.104 -12.211 1.00 0.00 O +ATOM 243 CB ALA A 18 1.056 -6.009 -13.143 1.00 0.00 C +ATOM 244 H ALA A 18 -0.629 -5.732 -11.318 1.00 0.00 H +ATOM 245 HA ALA A 18 -0.049 -7.747 -13.241 1.00 0.00 H +ATOM 246 HB1 ALA A 18 1.617 -5.427 -12.453 1.00 0.00 H +ATOM 247 HB2 ALA A 18 1.684 -6.396 -13.900 1.00 0.00 H +ATOM 248 HB3 ALA A 18 0.335 -5.345 -13.575 1.00 0.00 H +ATOM 249 N GLY A 19 1.788 -7.658 -10.538 1.00 0.00 N +ATOM 250 CA GLY A 19 2.511 -8.423 -9.557 1.00 0.00 C +ATOM 251 C GLY A 19 1.690 -9.608 -9.105 1.00 0.00 C +ATOM 252 O GLY A 19 2.199 -10.693 -8.983 1.00 0.00 O +ATOM 253 H GLY A 19 1.442 -6.768 -10.246 1.00 0.00 H +ATOM 254 HA2 GLY A 19 3.451 -8.799 -9.932 1.00 0.00 H +ATOM 255 HA3 GLY A 19 2.711 -7.781 -8.708 1.00 0.00 H +ATOM 256 N GLY A 20 0.396 -9.425 -8.919 1.00 0.00 N +ATOM 257 CA GLY A 20 -0.605 -10.449 -8.735 1.00 0.00 C +ATOM 258 C GLY A 20 -0.824 -10.863 -7.302 1.00 0.00 C +ATOM 259 O GLY A 20 -0.795 -12.014 -7.015 1.00 0.00 O +ATOM 260 H GLY A 20 0.076 -8.483 -8.937 1.00 0.00 H +ATOM 261 HA2 GLY A 20 -1.553 -10.133 -9.127 1.00 0.00 H +ATOM 262 HA3 GLY A 20 -0.351 -11.318 -9.315 1.00 0.00 H +ATOM 263 N TYR A 21 -1.087 -9.935 -6.407 1.00 0.00 N +ATOM 264 CA TYR A 21 -1.591 -10.248 -5.100 1.00 0.00 C +ATOM 265 C TYR A 21 -2.911 -10.974 -5.166 1.00 0.00 C +ATOM 266 O TYR A 21 -3.717 -10.702 -6.000 1.00 0.00 O +ATOM 267 CB TYR A 21 -1.717 -9.004 -4.239 1.00 0.00 C +ATOM 268 CG TYR A 21 -0.455 -8.312 -3.799 1.00 0.00 C +ATOM 269 CD1 TYR A 21 0.419 -8.767 -2.835 1.00 0.00 C +ATOM 270 CD2 TYR A 21 -0.214 -7.078 -4.369 1.00 0.00 C +ATOM 271 CE1 TYR A 21 1.538 -8.002 -2.495 1.00 0.00 C +ATOM 272 CE2 TYR A 21 0.903 -6.303 -4.050 1.00 0.00 C +ATOM 273 CZ TYR A 21 1.800 -6.780 -3.115 1.00 0.00 C +ATOM 274 OH TYR A 21 2.940 -6.093 -2.837 1.00 0.00 O +ATOM 275 H TYR A 21 -1.119 -9.005 -6.717 1.00 0.00 H +ATOM 276 HA TYR A 21 -0.892 -10.902 -4.603 1.00 0.00 H +ATOM 277 HB2 TYR A 21 -2.325 -8.285 -4.787 1.00 0.00 H +ATOM 278 HB3 TYR A 21 -2.236 -9.227 -3.328 1.00 0.00 H +ATOM 279 HD1 TYR A 21 0.259 -9.701 -2.347 1.00 0.00 H +ATOM 280 HD2 TYR A 21 -0.939 -6.758 -5.038 1.00 0.00 H +ATOM 281 HE1 TYR A 21 2.206 -8.367 -1.754 1.00 0.00 H +ATOM 282 HE2 TYR A 21 1.075 -5.376 -4.532 1.00 0.00 H +ATOM 283 HH TYR A 21 3.637 -6.432 -3.385 1.00 0.00 H +HETATM 284 N NH2 A 22 -3.206 -11.899 -4.303 1.00 0.00 N +HETATM 285 HN1 NH2 A 22 -4.059 -12.339 -4.423 1.00 0.00 H +HETATM 286 HN2 NH2 A 22 -2.577 -12.113 -3.591 1.00 0.00 H +TER 287 NH2 A 22 +HETATM 288 C ACE B 23 1.202 -13.531 -4.030 1.00 0.00 C +HETATM 289 O ACE B 23 1.667 -12.538 -4.554 1.00 0.00 O +HETATM 290 CH3 ACE B 23 0.259 -14.381 -4.831 1.00 0.00 C +HETATM 291 H1 ACE B 23 0.100 -15.017 -4.706 1.00 0.00 H +HETATM 292 H2 ACE B 23 -0.359 -14.200 -4.878 1.00 0.00 H +HETATM 293 H3 ACE B 23 0.377 -14.520 -5.480 1.00 0.00 H +ATOM 294 N ALA B 24 1.540 -13.927 -2.809 1.00 0.00 N +ATOM 295 CA ALA B 24 2.358 -13.179 -1.888 1.00 0.00 C +ATOM 296 C ALA B 24 3.752 -12.827 -2.345 1.00 0.00 C +ATOM 297 O ALA B 24 4.340 -11.944 -1.755 1.00 0.00 O +ATOM 298 CB ALA B 24 2.396 -13.950 -0.586 1.00 0.00 C +ATOM 299 H ALA B 24 1.131 -14.781 -2.515 1.00 0.00 H +ATOM 300 HA ALA B 24 1.842 -12.259 -1.688 1.00 0.00 H +ATOM 301 HB1 ALA B 24 2.901 -13.394 0.186 1.00 0.00 H +ATOM 302 HB2 ALA B 24 1.390 -14.155 -0.287 1.00 0.00 H +ATOM 303 HB3 ALA B 24 2.949 -14.857 -0.728 1.00 0.00 H +ATOM 304 N LYS B 25 4.310 -13.408 -3.397 1.00 0.00 N +ATOM 305 CA LYS B 25 5.577 -13.014 -3.956 1.00 0.00 C +ATOM 306 C LYS B 25 5.556 -11.616 -4.539 1.00 0.00 C +ATOM 307 O LYS B 25 6.598 -11.001 -4.674 1.00 0.00 O +ATOM 308 CB LYS B 25 5.969 -13.952 -5.085 1.00 0.00 C +ATOM 309 CG LYS B 25 6.379 -15.342 -4.652 1.00 0.00 C +ATOM 310 CD LYS B 25 6.907 -16.242 -5.738 1.00 0.00 C +ATOM 311 CE LYS B 25 5.916 -16.600 -6.784 1.00 0.00 C +ATOM 312 NZ LYS B 25 4.953 -17.535 -6.391 1.00 0.00 N +ATOM 313 H LYS B 25 3.775 -14.101 -3.850 1.00 0.00 H +ATOM 314 HA LYS B 25 6.335 -13.031 -3.192 1.00 0.00 H +ATOM 315 HB2 LYS B 25 5.157 -14.020 -5.809 1.00 0.00 H +ATOM 316 HB3 LYS B 25 6.826 -13.486 -5.536 1.00 0.00 H +ATOM 317 HG2 LYS B 25 7.147 -15.246 -3.884 1.00 0.00 H +ATOM 318 HG3 LYS B 25 5.550 -15.832 -4.193 1.00 0.00 H +ATOM 319 HD2 LYS B 25 7.745 -15.737 -6.218 1.00 0.00 H +ATOM 320 HD3 LYS B 25 7.309 -17.144 -5.325 1.00 0.00 H +ATOM 321 HE2 LYS B 25 5.418 -15.690 -7.119 1.00 0.00 H +ATOM 322 HE3 LYS B 25 6.365 -17.021 -7.590 1.00 0.00 H +ATOM 323 HZ1 LYS B 25 4.821 -17.671 -6.214 1.00 0.00 H +ATOM 324 HZ2 LYS B 25 4.584 -17.719 -6.336 1.00 0.00 H +ATOM 325 HZ3 LYS B 25 4.686 -17.942 -6.347 1.00 0.00 H +ATOM 326 N ALA B 26 4.391 -11.068 -4.862 1.00 0.00 N +ATOM 327 CA ALA B 26 4.212 -9.676 -5.193 1.00 0.00 C +ATOM 328 C ALA B 26 4.643 -8.709 -4.105 1.00 0.00 C +ATOM 329 O ALA B 26 4.698 -7.511 -4.330 1.00 0.00 O +ATOM 330 CB ALA B 26 2.742 -9.488 -5.527 1.00 0.00 C +ATOM 331 H ALA B 26 3.604 -11.658 -4.727 1.00 0.00 H +ATOM 332 HA ALA B 26 4.823 -9.433 -6.052 1.00 0.00 H +ATOM 333 HB1 ALA B 26 2.401 -10.159 -6.298 1.00 0.00 H +ATOM 334 HB2 ALA B 26 2.156 -9.749 -4.669 1.00 0.00 H +ATOM 335 HB3 ALA B 26 2.526 -8.477 -5.818 1.00 0.00 H +ATOM 336 N ALA B 27 4.945 -9.203 -2.909 1.00 0.00 N +ATOM 337 CA ALA B 27 5.192 -8.420 -1.720 1.00 0.00 C +ATOM 338 C ALA B 27 6.480 -7.627 -1.793 1.00 0.00 C +ATOM 339 O ALA B 27 6.451 -6.495 -2.247 1.00 0.00 O +ATOM 340 CB ALA B 27 5.010 -9.281 -0.481 1.00 0.00 C +ATOM 341 H ALA B 27 4.973 -10.205 -2.852 1.00 0.00 H +ATOM 342 HA ALA B 27 4.415 -7.672 -1.637 1.00 0.00 H +ATOM 343 HB1 ALA B 27 5.115 -8.699 0.418 1.00 0.00 H +ATOM 344 HB2 ALA B 27 4.011 -9.688 -0.514 1.00 0.00 H +ATOM 345 HB3 ALA B 27 5.738 -10.081 -0.433 1.00 0.00 H +ATOM 346 N ALA B 28 7.604 -8.200 -1.382 1.00 0.00 N +ATOM 347 CA ALA B 28 8.863 -7.515 -1.197 1.00 0.00 C +ATOM 348 C ALA B 28 9.561 -7.166 -2.496 1.00 0.00 C +ATOM 349 O ALA B 28 10.754 -6.902 -2.504 1.00 0.00 O +ATOM 350 CB ALA B 28 9.689 -8.325 -0.228 1.00 0.00 C +ATOM 351 H ALA B 28 7.532 -9.162 -1.112 1.00 0.00 H +ATOM 352 HA ALA B 28 8.546 -6.604 -0.721 1.00 0.00 H +ATOM 353 HB1 ALA B 28 10.537 -7.756 0.068 1.00 0.00 H +ATOM 354 HB2 ALA B 28 9.160 -8.595 0.650 1.00 0.00 H +ATOM 355 HB3 ALA B 28 10.022 -9.199 -0.710 1.00 0.00 H +ATOM 356 N ALA B 29 8.824 -7.067 -3.597 1.00 0.00 N +ATOM 357 CA ALA B 29 9.128 -6.562 -4.916 1.00 0.00 C +ATOM 358 C ALA B 29 8.351 -5.308 -5.257 1.00 0.00 C +ATOM 359 O ALA B 29 8.778 -4.530 -6.077 1.00 0.00 O +ATOM 360 CB ALA B 29 8.887 -7.648 -5.934 1.00 0.00 C +ATOM 361 H ALA B 29 7.853 -7.227 -3.420 1.00 0.00 H +ATOM 362 HA ALA B 29 10.175 -6.305 -4.966 1.00 0.00 H +ATOM 363 HB1 ALA B 29 9.075 -7.292 -6.913 1.00 0.00 H +ATOM 364 HB2 ALA B 29 9.536 -8.462 -5.790 1.00 0.00 H +ATOM 365 HB3 ALA B 29 7.893 -7.996 -5.896 1.00 0.00 H +ATOM 366 N ALA B 30 7.234 -5.069 -4.607 1.00 0.00 N +ATOM 367 CA ALA B 30 6.472 -3.844 -4.683 1.00 0.00 C +ATOM 368 C ALA B 30 6.578 -3.073 -3.382 1.00 0.00 C +ATOM 369 O ALA B 30 7.065 -1.952 -3.362 1.00 0.00 O +ATOM 370 CB ALA B 30 5.018 -4.138 -4.970 1.00 0.00 C +ATOM 371 H ALA B 30 6.905 -5.789 -4.000 1.00 0.00 H +ATOM 372 HA ALA B 30 6.837 -3.212 -5.482 1.00 0.00 H +ATOM 373 HB1 ALA B 30 4.937 -4.829 -5.781 1.00 0.00 H +ATOM 374 HB2 ALA B 30 4.535 -4.502 -4.107 1.00 0.00 H +ATOM 375 HB3 ALA B 30 4.542 -3.232 -5.226 1.00 0.00 H +ATOM 376 N ILE B 31 6.234 -3.691 -2.257 1.00 0.00 N +ATOM 377 CA ILE B 31 6.283 -3.180 -0.909 1.00 0.00 C +ATOM 378 C ILE B 31 7.625 -2.533 -0.616 1.00 0.00 C +ATOM 379 O ILE B 31 7.665 -1.492 0.028 1.00 0.00 O +ATOM 380 CB ILE B 31 5.981 -4.250 0.127 1.00 0.00 C +ATOM 381 CG1 ILE B 31 4.647 -4.952 -0.077 1.00 0.00 C +ATOM 382 CG2 ILE B 31 6.042 -3.670 1.527 1.00 0.00 C +ATOM 383 CD1 ILE B 31 3.422 -4.107 0.056 1.00 0.00 C +ATOM 384 H ILE B 31 5.935 -4.638 -2.372 1.00 0.00 H +ATOM 385 HA ILE B 31 5.517 -2.423 -0.776 1.00 0.00 H +ATOM 386 HB ILE B 31 6.783 -4.970 0.067 1.00 0.00 H +ATOM 387 HG12 ILE B 31 4.648 -5.401 -1.071 1.00 0.00 H +ATOM 388 HG13 ILE B 31 4.564 -5.751 0.628 1.00 0.00 H +ATOM 389 HG21 ILE B 31 5.645 -4.390 2.211 1.00 0.00 H +ATOM 390 HG22 ILE B 31 7.061 -3.475 1.808 1.00 0.00 H +ATOM 391 HG23 ILE B 31 5.473 -2.753 1.574 1.00 0.00 H +ATOM 392 HD11 ILE B 31 3.334 -3.735 1.011 1.00 0.00 H +ATOM 393 HD12 ILE B 31 3.489 -3.334 -0.611 1.00 0.00 H +ATOM 394 HD13 ILE B 31 2.550 -4.666 -0.147 1.00 0.00 H +ATOM 395 N LYS B 32 8.728 -3.067 -1.135 1.00 0.00 N +ATOM 396 CA LYS B 32 10.034 -2.466 -1.007 1.00 0.00 C +ATOM 397 C LYS B 32 10.100 -1.003 -1.402 1.00 0.00 C +ATOM 398 O LYS B 32 10.315 -0.121 -0.594 1.00 0.00 O +ATOM 399 CB LYS B 32 10.999 -3.341 -1.794 1.00 0.00 C +ATOM 400 CG LYS B 32 10.804 -3.683 -3.261 1.00 0.00 C +ATOM 401 CD LYS B 32 12.074 -4.201 -3.907 1.00 0.00 C +ATOM 402 CE LYS B 32 13.086 -3.116 -4.153 1.00 0.00 C +ATOM 403 NZ LYS B 32 14.297 -3.598 -4.782 1.00 0.00 N +ATOM 404 H LYS B 32 8.614 -3.908 -1.668 1.00 0.00 H +ATOM 405 HA LYS B 32 10.275 -2.454 0.050 1.00 0.00 H +ATOM 406 HB2 LYS B 32 11.992 -2.905 -1.688 1.00 0.00 H +ATOM 407 HB3 LYS B 32 10.973 -4.309 -1.310 1.00 0.00 H +ATOM 408 HG2 LYS B 32 10.010 -4.423 -3.361 1.00 0.00 H +ATOM 409 HG3 LYS B 32 10.509 -2.799 -3.804 1.00 0.00 H +ATOM 410 HD2 LYS B 32 12.521 -4.971 -3.278 1.00 0.00 H +ATOM 411 HD3 LYS B 32 11.776 -4.665 -4.820 1.00 0.00 H +ATOM 412 HE2 LYS B 32 12.642 -2.332 -4.765 1.00 0.00 H +ATOM 413 HE3 LYS B 32 13.350 -2.700 -3.216 1.00 0.00 H +ATOM 414 HZ1 LYS B 32 14.098 -3.987 -5.639 1.00 0.00 H +ATOM 415 HZ2 LYS B 32 14.938 -2.888 -4.953 1.00 0.00 H +ATOM 416 HZ3 LYS B 32 14.768 -4.277 -4.288 1.00 0.00 H +ATOM 417 N ALA B 33 9.785 -0.779 -2.672 1.00 0.00 N +ATOM 418 CA ALA B 33 9.556 0.455 -3.372 1.00 0.00 C +ATOM 419 C ALA B 33 8.305 1.193 -2.934 1.00 0.00 C +ATOM 420 O ALA B 33 7.876 2.131 -3.587 1.00 0.00 O +ATOM 421 CB ALA B 33 9.579 0.176 -4.861 1.00 0.00 C +ATOM 422 H ALA B 33 9.658 -1.657 -3.133 1.00 0.00 H +ATOM 423 HA ALA B 33 10.380 1.109 -3.151 1.00 0.00 H +ATOM 424 HB1 ALA B 33 8.774 -0.474 -5.123 1.00 0.00 H +ATOM 425 HB2 ALA B 33 9.526 1.086 -5.414 1.00 0.00 H +ATOM 426 HB3 ALA B 33 10.503 -0.303 -5.120 1.00 0.00 H +ATOM 427 N ILE B 34 7.692 0.780 -1.830 1.00 0.00 N +ATOM 428 CA ILE B 34 6.585 1.456 -1.196 1.00 0.00 C +ATOM 429 C ILE B 34 6.959 1.832 0.224 1.00 0.00 C +ATOM 430 O ILE B 34 6.903 3.018 0.514 1.00 0.00 O +ATOM 431 CB ILE B 34 5.267 0.703 -1.325 1.00 0.00 C +ATOM 432 CG1 ILE B 34 4.814 0.468 -2.757 1.00 0.00 C +ATOM 433 CG2 ILE B 34 4.166 1.325 -0.490 1.00 0.00 C +ATOM 434 CD1 ILE B 34 4.274 1.669 -3.500 1.00 0.00 C +ATOM 435 H ILE B 34 8.050 -0.021 -1.392 1.00 0.00 H +ATOM 436 HA ILE B 34 6.435 2.434 -1.647 1.00 0.00 H +ATOM 437 HB ILE B 34 5.445 -0.277 -0.891 1.00 0.00 H +ATOM 438 HG12 ILE B 34 5.659 0.077 -3.324 1.00 0.00 H +ATOM 439 HG13 ILE B 34 4.083 -0.318 -2.716 1.00 0.00 H +ATOM 440 HG21 ILE B 34 3.247 0.809 -0.677 1.00 0.00 H +ATOM 441 HG22 ILE B 34 4.381 1.217 0.546 1.00 0.00 H +ATOM 442 HG23 ILE B 34 4.080 2.373 -0.677 1.00 0.00 H +ATOM 443 HD11 ILE B 34 3.370 1.982 -3.041 1.00 0.00 H +ATOM 444 HD12 ILE B 34 4.952 2.478 -3.562 1.00 0.00 H +ATOM 445 HD13 ILE B 34 4.048 1.391 -4.491 1.00 0.00 H +ATOM 446 N ALA B 35 7.428 0.963 1.117 1.00 0.00 N +ATOM 447 CA ALA B 35 7.757 1.309 2.476 1.00 0.00 C +ATOM 448 C ALA B 35 8.844 2.347 2.631 1.00 0.00 C +ATOM 449 O ALA B 35 8.849 3.119 3.571 1.00 0.00 O +ATOM 450 CB ALA B 35 8.058 0.013 3.194 1.00 0.00 C +ATOM 451 H ALA B 35 7.573 0.026 0.786 1.00 0.00 H +ATOM 452 HA ALA B 35 6.876 1.724 2.948 1.00 0.00 H +ATOM 453 HB1 ALA B 35 8.265 0.225 4.228 1.00 0.00 H +ATOM 454 HB2 ALA B 35 7.227 -0.648 3.130 1.00 0.00 H +ATOM 455 HB3 ALA B 35 8.892 -0.463 2.716 1.00 0.00 H +ATOM 456 N ALA B 36 9.740 2.417 1.655 1.00 0.00 N +ATOM 457 CA ALA B 36 10.713 3.463 1.497 1.00 0.00 C +ATOM 458 C ALA B 36 10.080 4.770 1.059 1.00 0.00 C +ATOM 459 O ALA B 36 10.378 5.835 1.540 1.00 0.00 O +ATOM 460 CB ALA B 36 11.780 3.010 0.529 1.00 0.00 C +ATOM 461 H ALA B 36 9.592 1.730 0.945 1.00 0.00 H +ATOM 462 HA ALA B 36 11.160 3.622 2.456 1.00 0.00 H +ATOM 463 HB1 ALA B 36 12.554 3.748 0.514 1.00 0.00 H +ATOM 464 HB2 ALA B 36 12.187 2.070 0.808 1.00 0.00 H +ATOM 465 HB3 ALA B 36 11.397 2.953 -0.464 1.00 0.00 H +ATOM 466 N ILE B 37 9.140 4.711 0.139 1.00 0.00 N +ATOM 467 CA ILE B 37 8.384 5.803 -0.435 1.00 0.00 C +ATOM 468 C ILE B 37 7.405 6.384 0.570 1.00 0.00 C +ATOM 469 O ILE B 37 7.229 7.586 0.642 1.00 0.00 O +ATOM 470 CB ILE B 37 7.738 5.322 -1.724 1.00 0.00 C +ATOM 471 CG1 ILE B 37 8.669 5.386 -2.924 1.00 0.00 C +ATOM 472 CG2 ILE B 37 6.467 6.065 -2.088 1.00 0.00 C +ATOM 473 CD1 ILE B 37 9.910 4.507 -2.922 1.00 0.00 C +ATOM 474 H ILE B 37 8.879 3.792 -0.136 1.00 0.00 H +ATOM 475 HA ILE B 37 9.055 6.621 -0.669 1.00 0.00 H +ATOM 476 HB ILE B 37 7.498 4.273 -1.627 1.00 0.00 H +ATOM 477 HG12 ILE B 37 8.080 5.119 -3.801 1.00 0.00 H +ATOM 478 HG13 ILE B 37 9.000 6.405 -3.091 1.00 0.00 H +ATOM 479 HG21 ILE B 37 6.636 7.117 -2.156 1.00 0.00 H +ATOM 480 HG22 ILE B 37 6.107 5.676 -3.016 1.00 0.00 H +ATOM 481 HG23 ILE B 37 5.727 5.909 -1.328 1.00 0.00 H +ATOM 482 HD11 ILE B 37 9.677 3.514 -2.583 1.00 0.00 H +ATOM 483 HD12 ILE B 37 10.328 4.436 -3.910 1.00 0.00 H +ATOM 484 HD13 ILE B 37 10.661 4.926 -2.284 1.00 0.00 H +ATOM 485 N ILE B 38 6.821 5.564 1.437 1.00 0.00 N +ATOM 486 CA ILE B 38 6.015 5.986 2.559 1.00 0.00 C +ATOM 487 C ILE B 38 6.755 6.964 3.445 1.00 0.00 C +ATOM 488 O ILE B 38 6.264 8.035 3.738 1.00 0.00 O +ATOM 489 CB ILE B 38 5.525 4.779 3.348 1.00 0.00 C +ATOM 490 CG1 ILE B 38 4.481 4.040 2.527 1.00 0.00 C +ATOM 491 CG2 ILE B 38 4.951 5.177 4.696 1.00 0.00 C +ATOM 492 CD1 ILE B 38 3.835 2.828 3.172 1.00 0.00 C +ATOM 493 H ILE B 38 6.906 4.588 1.225 1.00 0.00 H +ATOM 494 HA ILE B 38 5.170 6.564 2.202 1.00 0.00 H +ATOM 495 HB ILE B 38 6.377 4.124 3.489 1.00 0.00 H +ATOM 496 HG12 ILE B 38 3.695 4.742 2.249 1.00 0.00 H +ATOM 497 HG13 ILE B 38 4.979 3.720 1.626 1.00 0.00 H +ATOM 498 HG21 ILE B 38 4.130 5.856 4.592 1.00 0.00 H +ATOM 499 HG22 ILE B 38 4.592 4.342 5.242 1.00 0.00 H +ATOM 500 HG23 ILE B 38 5.681 5.594 5.349 1.00 0.00 H +ATOM 501 HD11 ILE B 38 3.152 3.149 3.930 1.00 0.00 H +ATOM 502 HD12 ILE B 38 3.313 2.293 2.401 1.00 0.00 H +ATOM 503 HD13 ILE B 38 4.573 2.173 3.599 1.00 0.00 H +ATOM 504 N LYS B 39 7.938 6.567 3.888 1.00 0.00 N +ATOM 505 CA LYS B 39 8.819 7.382 4.682 1.00 0.00 C +ATOM 506 C LYS B 39 9.202 8.677 4.021 1.00 0.00 C +ATOM 507 O LYS B 39 9.115 9.695 4.669 1.00 0.00 O +ATOM 508 CB LYS B 39 10.015 6.555 5.081 1.00 0.00 C +ATOM 509 CG LYS B 39 11.101 7.194 5.855 1.00 0.00 C +ATOM 510 CD LYS B 39 10.732 7.735 7.169 1.00 0.00 C +ATOM 511 CE LYS B 39 10.494 6.722 8.156 1.00 0.00 C +ATOM 512 NZ LYS B 39 10.318 7.289 9.423 1.00 0.00 N +ATOM 513 H LYS B 39 8.292 5.690 3.574 1.00 0.00 H +ATOM 514 HA LYS B 39 8.290 7.640 5.581 1.00 0.00 H +ATOM 515 HB2 LYS B 39 9.659 5.690 5.641 1.00 0.00 H +ATOM 516 HB3 LYS B 39 10.475 6.217 4.195 1.00 0.00 H +ATOM 517 HG2 LYS B 39 11.908 6.475 5.991 1.00 0.00 H +ATOM 518 HG3 LYS B 39 11.449 7.956 5.258 1.00 0.00 H +ATOM 519 HD2 LYS B 39 11.539 8.380 7.519 1.00 0.00 H +ATOM 520 HD3 LYS B 39 9.913 8.330 7.093 1.00 0.00 H +ATOM 521 HE2 LYS B 39 9.610 6.145 7.886 1.00 0.00 H +ATOM 522 HE3 LYS B 39 11.272 6.086 8.164 1.00 0.00 H +ATOM 523 HZ1 LYS B 39 10.233 6.657 10.064 1.00 0.00 H +ATOM 524 HZ2 LYS B 39 11.046 7.811 9.667 1.00 0.00 H +ATOM 525 HZ3 LYS B 39 9.614 7.874 9.453 1.00 0.00 H +ATOM 526 N ALA B 40 9.514 8.685 2.739 1.00 0.00 N +ATOM 527 CA ALA B 40 9.868 9.865 1.999 1.00 0.00 C +ATOM 528 C ALA B 40 8.709 10.761 1.670 1.00 0.00 C +ATOM 529 O ALA B 40 8.882 11.956 1.641 1.00 0.00 O +ATOM 530 CB ALA B 40 10.621 9.446 0.771 1.00 0.00 C +ATOM 531 H ALA B 40 9.488 7.808 2.257 1.00 0.00 H +ATOM 532 HA ALA B 40 10.535 10.440 2.619 1.00 0.00 H +ATOM 533 HB1 ALA B 40 10.907 10.289 0.182 1.00 0.00 H +ATOM 534 HB2 ALA B 40 11.499 8.943 1.079 1.00 0.00 H +ATOM 535 HB3 ALA B 40 10.044 8.767 0.193 1.00 0.00 H +ATOM 536 N GLY B 41 7.551 10.195 1.402 1.00 0.00 N +ATOM 537 CA GLY B 41 6.295 10.825 1.085 1.00 0.00 C +ATOM 538 C GLY B 41 5.635 11.522 2.252 1.00 0.00 C +ATOM 539 O GLY B 41 5.051 12.550 2.061 1.00 0.00 O +ATOM 540 H GLY B 41 7.573 9.201 1.415 1.00 0.00 H +ATOM 541 HA2 GLY B 41 6.424 11.526 0.279 1.00 0.00 H +ATOM 542 HA3 GLY B 41 5.598 10.093 0.730 1.00 0.00 H +ATOM 543 N GLY B 42 5.701 10.984 3.453 1.00 0.00 N +ATOM 544 CA GLY B 42 5.134 11.584 4.637 1.00 0.00 C +ATOM 545 C GLY B 42 3.666 11.300 4.858 1.00 0.00 C +ATOM 546 O GLY B 42 2.963 12.184 5.257 1.00 0.00 O +ATOM 547 H GLY B 42 6.221 10.179 3.590 1.00 0.00 H +ATOM 548 HA2 GLY B 42 5.675 11.194 5.487 1.00 0.00 H +ATOM 549 HA3 GLY B 42 5.289 12.655 4.626 1.00 0.00 H +ATOM 550 N TYR B 43 3.212 10.091 4.581 1.00 0.00 N +ATOM 551 CA TYR B 43 1.876 9.613 4.801 1.00 0.00 C +ATOM 552 C TYR B 43 1.422 9.597 6.229 1.00 0.00 C +ATOM 553 O TYR B 43 0.274 9.572 6.507 1.00 0.00 O +ATOM 554 CB TYR B 43 1.835 8.213 4.235 1.00 0.00 C +ATOM 555 CG TYR B 43 1.674 8.023 2.754 1.00 0.00 C +ATOM 556 CD1 TYR B 43 0.582 8.481 2.016 1.00 0.00 C +ATOM 557 CD2 TYR B 43 2.576 7.162 2.134 1.00 0.00 C +ATOM 558 CE1 TYR B 43 0.344 8.027 0.717 1.00 0.00 C +ATOM 559 CE2 TYR B 43 2.388 6.706 0.830 1.00 0.00 C +ATOM 560 CZ TYR B 43 1.226 7.097 0.149 1.00 0.00 C +ATOM 561 OH TYR B 43 1.012 6.634 -1.107 1.00 0.00 O +ATOM 562 H TYR B 43 3.829 9.388 4.272 1.00 0.00 H +ATOM 563 HA TYR B 43 1.179 10.212 4.239 1.00 0.00 H +ATOM 564 HB2 TYR B 43 2.761 7.722 4.534 1.00 0.00 H +ATOM 565 HB3 TYR B 43 1.040 7.641 4.652 1.00 0.00 H +ATOM 566 HD1 TYR B 43 -0.161 9.124 2.425 1.00 0.00 H +ATOM 567 HD2 TYR B 43 3.370 6.793 2.726 1.00 0.00 H +ATOM 568 HE1 TYR B 43 -0.513 8.333 0.154 1.00 0.00 H +ATOM 569 HE2 TYR B 43 3.096 6.030 0.392 1.00 0.00 H +ATOM 570 HH TYR B 43 1.473 7.232 -1.672 1.00 0.00 H +HETATM 571 N NH2 B 44 2.263 9.560 7.216 1.00 0.00 N +HETATM 572 HN1 NH2 B 44 1.902 9.486 8.137 1.00 0.00 H +HETATM 573 HN2 NH2 B 44 3.195 9.625 7.007 1.00 0.00 H +TER 574 NH2 B 44 +HETATM 575 C ACE C 45 -7.783 10.811 -3.584 1.00 0.00 C +HETATM 576 O ACE C 45 -8.045 9.993 -2.735 1.00 0.00 O +HETATM 577 CH3 ACE C 45 -8.760 11.057 -4.680 1.00 0.00 C +HETATM 578 H1 ACE C 45 -8.970 10.891 -5.072 1.00 0.00 H +HETATM 579 H2 ACE C 45 -9.204 11.109 -4.728 1.00 0.00 H +HETATM 580 H3 ACE C 45 -8.861 11.316 -4.959 1.00 0.00 H +ATOM 581 N ALA C 46 -6.702 11.570 -3.546 1.00 0.00 N +ATOM 582 CA ALA C 46 -5.691 11.537 -2.529 1.00 0.00 C +ATOM 583 C ALA C 46 -6.181 11.893 -1.149 1.00 0.00 C +ATOM 584 O ALA C 46 -5.412 11.758 -0.228 1.00 0.00 O +ATOM 585 CB ALA C 46 -4.552 12.431 -2.940 1.00 0.00 C +ATOM 586 H ALA C 46 -6.603 12.246 -4.260 1.00 0.00 H +ATOM 587 HA ALA C 46 -5.308 10.533 -2.483 1.00 0.00 H +ATOM 588 HB1 ALA C 46 -4.214 12.122 -3.875 1.00 0.00 H +ATOM 589 HB2 ALA C 46 -4.880 13.432 -2.989 1.00 0.00 H +ATOM 590 HB3 ALA C 46 -3.738 12.351 -2.273 1.00 0.00 H +ATOM 591 N LYS C 47 -7.432 12.275 -0.953 1.00 0.00 N +ATOM 592 CA LYS C 47 -8.096 12.313 0.322 1.00 0.00 C +ATOM 593 C LYS C 47 -8.111 10.973 1.013 1.00 0.00 C +ATOM 594 O LYS C 47 -8.071 10.911 2.224 1.00 0.00 O +ATOM 595 CB LYS C 47 -9.540 12.712 0.151 1.00 0.00 C +ATOM 596 CG LYS C 47 -9.856 13.980 -0.613 1.00 0.00 C +ATOM 597 CD LYS C 47 -9.448 15.267 0.046 1.00 0.00 C +ATOM 598 CE LYS C 47 -8.028 15.638 -0.117 1.00 0.00 C +ATOM 599 NZ LYS C 47 -7.754 16.941 0.397 1.00 0.00 N +ATOM 600 H LYS C 47 -7.978 12.343 -1.768 1.00 0.00 H +ATOM 601 HA LYS C 47 -7.607 13.002 0.986 1.00 0.00 H +ATOM 602 HB2 LYS C 47 -10.046 11.898 -0.369 1.00 0.00 H +ATOM 603 HB3 LYS C 47 -9.949 12.718 1.132 1.00 0.00 H +ATOM 604 HG2 LYS C 47 -9.393 13.919 -1.598 1.00 0.00 H +ATOM 605 HG3 LYS C 47 -10.915 14.058 -0.739 1.00 0.00 H +ATOM 606 HD2 LYS C 47 -10.051 16.067 -0.384 1.00 0.00 H +ATOM 607 HD3 LYS C 47 -9.708 15.249 1.065 1.00 0.00 H +ATOM 608 HE2 LYS C 47 -7.402 14.910 0.400 1.00 0.00 H +ATOM 609 HE3 LYS C 47 -7.777 15.581 -1.136 1.00 0.00 H +ATOM 610 HZ1 LYS C 47 -8.169 17.584 -0.065 1.00 0.00 H +ATOM 611 HZ2 LYS C 47 -7.980 17.034 1.263 1.00 0.00 H +ATOM 612 HZ3 LYS C 47 -6.853 17.202 0.378 1.00 0.00 H +ATOM 613 N ALA C 48 -8.105 9.885 0.252 1.00 0.00 N +ATOM 614 CA ALA C 48 -8.073 8.515 0.700 1.00 0.00 C +ATOM 615 C ALA C 48 -6.795 8.117 1.406 1.00 0.00 C +ATOM 616 O ALA C 48 -6.679 6.991 1.867 1.00 0.00 O +ATOM 617 CB ALA C 48 -8.291 7.645 -0.527 1.00 0.00 C +ATOM 618 H ALA C 48 -8.119 10.068 -0.716 1.00 0.00 H +ATOM 619 HA ALA C 48 -8.888 8.367 1.399 1.00 0.00 H +ATOM 620 HB1 ALA C 48 -9.232 7.894 -0.984 1.00 0.00 H +ATOM 621 HB2 ALA C 48 -7.509 7.783 -1.250 1.00 0.00 H +ATOM 622 HB3 ALA C 48 -8.332 6.613 -0.239 1.00 0.00 H +ATOM 623 N ALA C 49 -5.802 9.002 1.449 1.00 0.00 N +ATOM 624 CA ALA C 49 -4.427 8.721 1.779 1.00 0.00 C +ATOM 625 C ALA C 49 -4.254 8.247 3.208 1.00 0.00 C +ATOM 626 O ALA C 49 -4.222 7.053 3.464 1.00 0.00 O +ATOM 627 CB ALA C 49 -3.512 9.820 1.281 1.00 0.00 C +ATOM 628 H ALA C 49 -6.075 9.937 1.259 1.00 0.00 H +ATOM 629 HA ALA C 49 -4.107 7.849 1.218 1.00 0.00 H +ATOM 630 HB1 ALA C 49 -3.609 9.884 0.213 1.00 0.00 H +ATOM 631 HB2 ALA C 49 -3.683 10.743 1.763 1.00 0.00 H +ATOM 632 HB3 ALA C 49 -2.512 9.549 1.503 1.00 0.00 H +ATOM 633 N ALA C 50 -4.082 9.155 4.167 1.00 0.00 N +ATOM 634 CA ALA C 50 -3.807 8.758 5.524 1.00 0.00 C +ATOM 635 C ALA C 50 -4.900 7.942 6.169 1.00 0.00 C +ATOM 636 O ALA C 50 -4.638 7.130 7.026 1.00 0.00 O +ATOM 637 CB ALA C 50 -3.426 9.974 6.328 1.00 0.00 C +ATOM 638 H ALA C 50 -4.100 10.116 3.918 1.00 0.00 H +ATOM 639 HA ALA C 50 -2.951 8.112 5.466 1.00 0.00 H +ATOM 640 HB1 ALA C 50 -4.259 10.619 6.394 1.00 0.00 H +ATOM 641 HB2 ALA C 50 -3.146 9.647 7.308 1.00 0.00 H +ATOM 642 HB3 ALA C 50 -2.605 10.491 5.889 1.00 0.00 H +ATOM 643 N ALA C 51 -6.132 8.024 5.697 1.00 0.00 N +ATOM 644 CA ALA C 51 -7.250 7.198 6.080 1.00 0.00 C +ATOM 645 C ALA C 51 -7.168 5.749 5.643 1.00 0.00 C +ATOM 646 O ALA C 51 -7.983 4.933 6.049 1.00 0.00 O +ATOM 647 CB ALA C 51 -8.519 7.841 5.561 1.00 0.00 C +ATOM 648 H ALA C 51 -6.219 8.676 4.958 1.00 0.00 H +ATOM 649 HA ALA C 51 -7.245 7.165 7.161 1.00 0.00 H +ATOM 650 HB1 ALA C 51 -8.436 8.042 4.522 1.00 0.00 H +ATOM 651 HB2 ALA C 51 -9.337 7.198 5.732 1.00 0.00 H +ATOM 652 HB3 ALA C 51 -8.678 8.761 6.079 1.00 0.00 H +ATOM 653 N ALA C 52 -6.137 5.393 4.883 1.00 0.00 N +ATOM 654 CA ALA C 52 -5.715 4.029 4.690 1.00 0.00 C +ATOM 655 C ALA C 52 -4.281 3.838 5.107 1.00 0.00 C +ATOM 656 O ALA C 52 -3.969 3.001 5.936 1.00 0.00 O +ATOM 657 CB ALA C 52 -5.950 3.659 3.257 1.00 0.00 C +ATOM 658 H ALA C 52 -5.565 6.120 4.491 1.00 0.00 H +ATOM 659 HA ALA C 52 -6.346 3.382 5.274 1.00 0.00 H +ATOM 660 HB1 ALA C 52 -6.928 3.921 2.960 1.00 0.00 H +ATOM 661 HB2 ALA C 52 -5.287 4.166 2.646 1.00 0.00 H +ATOM 662 HB3 ALA C 52 -5.768 2.633 3.119 1.00 0.00 H +ATOM 663 N ILE C 53 -3.365 4.594 4.512 1.00 0.00 N +ATOM 664 CA ILE C 53 -1.941 4.384 4.592 1.00 0.00 C +ATOM 665 C ILE C 53 -1.410 4.539 6.007 1.00 0.00 C +ATOM 666 O ILE C 53 -0.427 3.914 6.376 1.00 0.00 O +ATOM 667 CB ILE C 53 -1.213 5.286 3.607 1.00 0.00 C +ATOM 668 CG1 ILE C 53 -1.747 5.275 2.184 1.00 0.00 C +ATOM 669 CG2 ILE C 53 0.256 4.898 3.556 1.00 0.00 C +ATOM 670 CD1 ILE C 53 -2.052 3.904 1.636 1.00 0.00 C +ATOM 671 H ILE C 53 -3.712 5.320 3.913 1.00 0.00 H +ATOM 672 HA ILE C 53 -1.757 3.351 4.310 1.00 0.00 H +ATOM 673 HB ILE C 53 -1.276 6.304 3.979 1.00 0.00 H +ATOM 674 HG12 ILE C 53 -2.658 5.871 2.152 1.00 0.00 H +ATOM 675 HG13 ILE C 53 -1.045 5.756 1.536 1.00 0.00 H +ATOM 676 HG21 ILE C 53 0.715 5.451 2.765 1.00 0.00 H +ATOM 677 HG22 ILE C 53 0.752 5.159 4.475 1.00 0.00 H +ATOM 678 HG23 ILE C 53 0.359 3.840 3.444 1.00 0.00 H +ATOM 679 HD11 ILE C 53 -2.838 3.461 2.190 1.00 0.00 H +ATOM 680 HD12 ILE C 53 -2.385 3.960 0.633 1.00 0.00 H +ATOM 681 HD13 ILE C 53 -1.194 3.280 1.701 1.00 0.00 H +ATOM 682 N LYS C 54 -2.070 5.313 6.861 1.00 0.00 N +ATOM 683 CA LYS C 54 -1.556 5.583 8.183 1.00 0.00 C +ATOM 684 C LYS C 54 -1.759 4.407 9.113 1.00 0.00 C +ATOM 685 O LYS C 54 -0.868 4.117 9.886 1.00 0.00 O +ATOM 686 CB LYS C 54 -2.208 6.870 8.667 1.00 0.00 C +ATOM 687 CG LYS C 54 -1.402 7.800 9.556 1.00 0.00 C +ATOM 688 CD LYS C 54 -1.211 7.356 10.989 1.00 0.00 C +ATOM 689 CE LYS C 54 -2.490 7.324 11.770 1.00 0.00 C +ATOM 690 NZ LYS C 54 -2.267 7.109 13.176 1.00 0.00 N +ATOM 691 H LYS C 54 -2.978 5.645 6.596 1.00 0.00 H +ATOM 692 HA LYS C 54 -0.489 5.742 8.115 1.00 0.00 H +ATOM 693 HB2 LYS C 54 -2.476 7.443 7.780 1.00 0.00 H +ATOM 694 HB3 LYS C 54 -3.159 6.614 9.118 1.00 0.00 H +ATOM 695 HG2 LYS C 54 -0.420 7.941 9.105 1.00 0.00 H +ATOM 696 HG3 LYS C 54 -1.887 8.761 9.568 1.00 0.00 H +ATOM 697 HD2 LYS C 54 -0.756 6.366 11.001 1.00 0.00 H +ATOM 698 HD3 LYS C 54 -0.531 8.027 11.473 1.00 0.00 H +ATOM 699 HE2 LYS C 54 -3.018 8.268 11.633 1.00 0.00 H +ATOM 700 HE3 LYS C 54 -3.118 6.574 11.388 1.00 0.00 H +ATOM 701 HZ1 LYS C 54 -1.791 6.287 13.344 1.00 0.00 H +ATOM 702 HZ2 LYS C 54 -1.757 7.834 13.558 1.00 0.00 H +ATOM 703 HZ3 LYS C 54 -3.103 7.062 13.662 1.00 0.00 H +ATOM 704 N ALA C 55 -2.879 3.706 8.992 1.00 0.00 N +ATOM 705 CA ALA C 55 -3.038 2.378 9.538 1.00 0.00 C +ATOM 706 C ALA C 55 -2.167 1.346 8.848 1.00 0.00 C +ATOM 707 O ALA C 55 -1.514 0.555 9.508 1.00 0.00 O +ATOM 708 CB ALA C 55 -4.499 1.997 9.470 1.00 0.00 C +ATOM 709 H ALA C 55 -3.592 4.062 8.385 1.00 0.00 H +ATOM 710 HA ALA C 55 -2.759 2.352 10.581 1.00 0.00 H +ATOM 711 HB1 ALA C 55 -4.835 1.966 8.452 1.00 0.00 H +ATOM 712 HB2 ALA C 55 -4.662 1.042 9.924 1.00 0.00 H +ATOM 713 HB3 ALA C 55 -5.074 2.734 9.990 1.00 0.00 H +ATOM 714 N ILE C 56 -2.102 1.361 7.522 1.00 0.00 N +ATOM 715 CA ILE C 56 -1.478 0.309 6.752 1.00 0.00 C +ATOM 716 C ILE C 56 0.019 0.358 6.987 1.00 0.00 C +ATOM 717 O ILE C 56 0.610 -0.696 7.161 1.00 0.00 O +ATOM 718 CB ILE C 56 -1.903 0.353 5.301 1.00 0.00 C +ATOM 719 CG1 ILE C 56 -3.319 -0.122 5.126 1.00 0.00 C +ATOM 720 CG2 ILE C 56 -0.974 -0.388 4.363 1.00 0.00 C +ATOM 721 CD1 ILE C 56 -3.595 -1.587 5.253 1.00 0.00 C +ATOM 722 H ILE C 56 -2.587 2.089 7.027 1.00 0.00 H +ATOM 723 HA ILE C 56 -1.756 -0.642 7.195 1.00 0.00 H +ATOM 724 HB ILE C 56 -1.903 1.396 5.035 1.00 0.00 H +ATOM 725 HG12 ILE C 56 -3.935 0.395 5.862 1.00 0.00 H +ATOM 726 HG13 ILE C 56 -3.649 0.202 4.170 1.00 0.00 H +ATOM 727 HG21 ILE C 56 -0.024 0.096 4.282 1.00 0.00 H +ATOM 728 HG22 ILE C 56 -0.800 -1.388 4.713 1.00 0.00 H +ATOM 729 HG23 ILE C 56 -1.394 -0.466 3.380 1.00 0.00 H +ATOM 730 HD11 ILE C 56 -4.355 -1.875 5.172 1.00 0.00 H +ATOM 731 HD12 ILE C 56 -3.423 -1.915 5.912 1.00 0.00 H +ATOM 732 HD13 ILE C 56 -3.259 -2.039 4.728 1.00 0.00 H +ATOM 733 N ALA C 57 0.661 1.516 7.104 1.00 0.00 N +ATOM 734 CA ALA C 57 2.070 1.571 7.404 1.00 0.00 C +ATOM 735 C ALA C 57 2.473 1.038 8.766 1.00 0.00 C +ATOM 736 O ALA C 57 3.621 0.710 9.006 1.00 0.00 O +ATOM 737 CB ALA C 57 2.522 3.003 7.187 1.00 0.00 C +ATOM 738 H ALA C 57 0.084 2.326 6.989 1.00 0.00 H +ATOM 739 HA ALA C 57 2.599 0.963 6.678 1.00 0.00 H +ATOM 740 HB1 ALA C 57 3.596 3.039 7.252 1.00 0.00 H +ATOM 741 HB2 ALA C 57 2.189 3.294 6.206 1.00 0.00 H +ATOM 742 HB3 ALA C 57 2.084 3.641 7.939 1.00 0.00 H +ATOM 743 N ALA C 58 1.518 0.895 9.671 1.00 0.00 N +ATOM 744 CA ALA C 58 1.681 0.312 10.981 1.00 0.00 C +ATOM 745 C ALA C 58 1.378 -1.175 10.958 1.00 0.00 C +ATOM 746 O ALA C 58 2.056 -1.992 11.558 1.00 0.00 O +ATOM 747 CB ALA C 58 0.833 1.069 11.979 1.00 0.00 C +ATOM 748 H ALA C 58 0.588 1.071 9.350 1.00 0.00 H +ATOM 749 HA ALA C 58 2.716 0.409 11.285 1.00 0.00 H +ATOM 750 HB1 ALA C 58 1.020 1.323 12.474 1.00 0.00 H +ATOM 751 HB2 ALA C 58 0.466 1.582 11.921 1.00 0.00 H +ATOM 752 HB3 ALA C 58 0.415 0.878 12.297 1.00 0.00 H +ATOM 753 N ILE C 59 0.341 -1.582 10.234 1.00 0.00 N +ATOM 754 CA ILE C 59 -0.027 -2.927 9.868 1.00 0.00 C +ATOM 755 C ILE C 59 1.119 -3.559 9.104 1.00 0.00 C +ATOM 756 O ILE C 59 1.385 -4.733 9.303 1.00 0.00 O +ATOM 757 CB ILE C 59 -1.339 -2.905 9.107 1.00 0.00 C +ATOM 758 CG1 ILE C 59 -2.474 -2.634 10.072 1.00 0.00 C +ATOM 759 CG2 ILE C 59 -1.613 -4.164 8.302 1.00 0.00 C +ATOM 760 CD1 ILE C 59 -3.711 -2.050 9.411 1.00 0.00 C +ATOM 761 H ILE C 59 -0.157 -0.830 9.805 1.00 0.00 H +ATOM 762 HA ILE C 59 -0.109 -3.533 10.759 1.00 0.00 H +ATOM 763 HB ILE C 59 -1.271 -2.105 8.379 1.00 0.00 H +ATOM 764 HG12 ILE C 59 -2.734 -3.562 10.582 1.00 0.00 H +ATOM 765 HG13 ILE C 59 -2.190 -1.913 10.822 1.00 0.00 H +ATOM 766 HG21 ILE C 59 -0.824 -4.303 7.595 1.00 0.00 H +ATOM 767 HG22 ILE C 59 -1.642 -4.995 8.971 1.00 0.00 H +ATOM 768 HG23 ILE C 59 -2.535 -4.076 7.760 1.00 0.00 H +ATOM 769 HD11 ILE C 59 -4.127 -2.697 8.668 1.00 0.00 H +ATOM 770 HD12 ILE C 59 -4.470 -1.859 10.133 1.00 0.00 H +ATOM 771 HD13 ILE C 59 -3.480 -1.116 8.954 1.00 0.00 H +ATOM 772 N ILE C 60 1.875 -2.818 8.302 1.00 0.00 N +ATOM 773 CA ILE C 60 3.057 -3.286 7.613 1.00 0.00 C +ATOM 774 C ILE C 60 4.142 -3.701 8.589 1.00 0.00 C +ATOM 775 O ILE C 60 4.698 -4.786 8.516 1.00 0.00 O +ATOM 776 CB ILE C 60 3.554 -2.232 6.635 1.00 0.00 C +ATOM 777 CG1 ILE C 60 2.721 -2.429 5.380 1.00 0.00 C +ATOM 778 CG2 ILE C 60 5.038 -2.318 6.342 1.00 0.00 C +ATOM 779 CD1 ILE C 60 3.088 -1.706 4.099 1.00 0.00 C +ATOM 780 H ILE C 60 1.496 -1.926 8.045 1.00 0.00 H +ATOM 781 HA ILE C 60 2.772 -4.182 7.067 1.00 0.00 H +ATOM 782 HB ILE C 60 3.344 -1.252 7.050 1.00 0.00 H +ATOM 783 HG12 ILE C 60 2.709 -3.496 5.161 1.00 0.00 H +ATOM 784 HG13 ILE C 60 1.715 -2.136 5.615 1.00 0.00 H +ATOM 785 HG21 ILE C 60 5.321 -1.627 5.559 1.00 0.00 H +ATOM 786 HG22 ILE C 60 5.633 -2.042 7.195 1.00 0.00 H +ATOM 787 HG23 ILE C 60 5.327 -3.312 6.041 1.00 0.00 H +ATOM 788 HD11 ILE C 60 2.330 -1.893 3.383 1.00 0.00 H +ATOM 789 HD12 ILE C 60 3.109 -0.656 4.296 1.00 0.00 H +ATOM 790 HD13 ILE C 60 4.036 -2.068 3.758 1.00 0.00 H +ATOM 791 N LYS C 61 4.447 -2.818 9.522 1.00 0.00 N +ATOM 792 CA LYS C 61 5.410 -2.979 10.588 1.00 0.00 C +ATOM 793 C LYS C 61 5.084 -4.156 11.482 1.00 0.00 C +ATOM 794 O LYS C 61 5.942 -4.922 11.858 1.00 0.00 O +ATOM 795 CB LYS C 61 5.552 -1.693 11.376 1.00 0.00 C +ATOM 796 CG LYS C 61 6.716 -1.698 12.337 1.00 0.00 C +ATOM 797 CD LYS C 61 7.021 -0.341 12.924 1.00 0.00 C +ATOM 798 CE LYS C 61 6.033 0.226 13.822 1.00 0.00 C +ATOM 799 NZ LYS C 61 6.021 -0.370 15.066 1.00 0.00 N +ATOM 800 H LYS C 61 3.916 -1.974 9.493 1.00 0.00 H +ATOM 801 HA LYS C 61 6.369 -3.205 10.129 1.00 0.00 H +ATOM 802 HB2 LYS C 61 5.660 -0.856 10.685 1.00 0.00 H +ATOM 803 HB3 LYS C 61 4.652 -1.546 11.926 1.00 0.00 H +ATOM 804 HG2 LYS C 61 6.515 -2.405 13.142 1.00 0.00 H +ATOM 805 HG3 LYS C 61 7.583 -2.028 11.820 1.00 0.00 H +ATOM 806 HD2 LYS C 61 7.983 -0.379 13.435 1.00 0.00 H +ATOM 807 HD3 LYS C 61 7.085 0.288 12.106 1.00 0.00 H +ATOM 808 HE2 LYS C 61 6.236 1.289 13.947 1.00 0.00 H +ATOM 809 HE3 LYS C 61 5.110 0.159 13.366 1.00 0.00 H +ATOM 810 HZ1 LYS C 61 5.765 -1.272 14.975 1.00 0.00 H +ATOM 811 HZ2 LYS C 61 6.838 -0.304 15.504 1.00 0.00 H +ATOM 812 HZ3 LYS C 61 5.436 0.080 15.665 1.00 0.00 H +ATOM 813 N ALA C 62 3.803 -4.361 11.749 1.00 0.00 N +ATOM 814 CA ALA C 62 3.258 -5.488 12.458 1.00 0.00 C +ATOM 815 C ALA C 62 3.296 -6.776 11.662 1.00 0.00 C +ATOM 816 O ALA C 62 3.550 -7.841 12.191 1.00 0.00 O +ATOM 817 CB ALA C 62 1.868 -5.137 12.927 1.00 0.00 C +ATOM 818 H ALA C 62 3.171 -3.701 11.357 1.00 0.00 H +ATOM 819 HA ALA C 62 3.854 -5.616 13.343 1.00 0.00 H +ATOM 820 HB1 ALA C 62 1.550 -5.871 13.631 1.00 0.00 H +ATOM 821 HB2 ALA C 62 1.867 -4.177 13.395 1.00 0.00 H +ATOM 822 HB3 ALA C 62 1.179 -5.142 12.118 1.00 0.00 H +ATOM 823 N GLY C 63 3.067 -6.696 10.360 1.00 0.00 N +ATOM 824 CA GLY C 63 2.959 -7.763 9.402 1.00 0.00 C +ATOM 825 C GLY C 63 4.241 -8.520 9.141 1.00 0.00 C +ATOM 826 O GLY C 63 4.198 -9.655 8.738 1.00 0.00 O +ATOM 827 H GLY C 63 2.860 -5.782 10.027 1.00 0.00 H +ATOM 828 HA2 GLY C 63 2.227 -8.454 9.743 1.00 0.00 H +ATOM 829 HA3 GLY C 63 2.602 -7.374 8.464 1.00 0.00 H +ATOM 830 N GLY C 64 5.385 -7.899 9.364 1.00 0.00 N +ATOM 831 CA GLY C 64 6.688 -8.440 9.109 1.00 0.00 C +ATOM 832 C GLY C 64 7.178 -8.385 7.678 1.00 0.00 C +ATOM 833 O GLY C 64 8.055 -9.134 7.297 1.00 0.00 O +ATOM 834 H GLY C 64 5.310 -6.952 9.626 1.00 0.00 H +ATOM 835 HA2 GLY C 64 7.369 -7.880 9.725 1.00 0.00 H +ATOM 836 HA3 GLY C 64 6.736 -9.466 9.448 1.00 0.00 H +ATOM 837 N TYR C 65 6.573 -7.537 6.849 1.00 0.00 N +ATOM 838 CA TYR C 65 6.893 -7.274 5.470 1.00 0.00 C +ATOM 839 C TYR C 65 8.338 -6.938 5.178 1.00 0.00 C +ATOM 840 O TYR C 65 8.792 -7.177 4.116 1.00 0.00 O +ATOM 841 CB TYR C 65 5.987 -6.122 5.080 1.00 0.00 C +ATOM 842 CG TYR C 65 4.661 -6.459 4.462 1.00 0.00 C +ATOM 843 CD1 TYR C 65 4.514 -7.105 3.248 1.00 0.00 C +ATOM 844 CD2 TYR C 65 3.528 -5.981 5.122 1.00 0.00 C +ATOM 845 CE1 TYR C 65 3.270 -7.211 2.628 1.00 0.00 C +ATOM 846 CE2 TYR C 65 2.286 -6.003 4.497 1.00 0.00 C +ATOM 847 CZ TYR C 65 2.168 -6.612 3.241 1.00 0.00 C +ATOM 848 OH TYR C 65 0.931 -6.700 2.689 1.00 0.00 O +ATOM 849 H TYR C 65 5.870 -6.962 7.253 1.00 0.00 H +ATOM 850 HA TYR C 65 6.674 -8.138 4.871 1.00 0.00 H +ATOM 851 HB2 TYR C 65 5.801 -5.537 5.981 1.00 0.00 H +ATOM 852 HB3 TYR C 65 6.461 -5.451 4.374 1.00 0.00 H +ATOM 853 HD1 TYR C 65 5.396 -7.453 2.763 1.00 0.00 H +ATOM 854 HD2 TYR C 65 3.644 -5.569 6.096 1.00 0.00 H +ATOM 855 HE1 TYR C 65 3.163 -7.695 1.686 1.00 0.00 H +ATOM 856 HE2 TYR C 65 1.436 -5.577 4.987 1.00 0.00 H +ATOM 857 HH TYR C 65 0.374 -7.119 3.303 1.00 0.00 H +HETATM 858 N NH2 C 66 9.096 -6.432 6.056 1.00 0.00 N +HETATM 859 HN1 NH2 C 66 10.015 -6.191 5.782 1.00 0.00 H +HETATM 860 HN2 NH2 C 66 8.704 -6.229 6.877 1.00 0.00 H +TER 861 NH2 C 66 +HETATM 862 C ACE D 67 4.677 -11.742 4.628 1.00 0.00 C +HETATM 863 O ACE D 67 4.174 -10.986 3.855 1.00 0.00 O +HETATM 864 CH3 ACE D 67 5.669 -11.220 5.609 1.00 0.00 C +HETATM 865 H1 ACE D 67 5.924 -11.489 6.085 1.00 0.00 H +HETATM 866 H2 ACE D 67 6.210 -10.996 5.492 1.00 0.00 H +HETATM 867 H3 ACE D 67 5.580 -10.774 5.886 1.00 0.00 H +ATOM 868 N ALA D 68 4.389 -13.017 4.610 1.00 0.00 N +ATOM 869 CA ALA D 68 3.523 -13.630 3.658 1.00 0.00 C +ATOM 870 C ALA D 68 2.050 -13.559 3.964 1.00 0.00 C +ATOM 871 O ALA D 68 1.229 -13.500 3.079 1.00 0.00 O +ATOM 872 CB ALA D 68 3.937 -15.045 3.562 1.00 0.00 C +ATOM 873 H ALA D 68 4.856 -13.600 5.248 1.00 0.00 H +ATOM 874 HA ALA D 68 3.655 -13.160 2.723 1.00 0.00 H +ATOM 875 HB1 ALA D 68 3.720 -15.522 4.458 1.00 0.00 H +ATOM 876 HB2 ALA D 68 3.401 -15.496 2.769 1.00 0.00 H +ATOM 877 HB3 ALA D 68 4.973 -15.081 3.395 1.00 0.00 H +ATOM 878 N LYS D 69 1.695 -13.532 5.234 1.00 0.00 N +ATOM 879 CA LYS D 69 0.347 -13.389 5.728 1.00 0.00 C +ATOM 880 C LYS D 69 -0.166 -11.968 5.700 1.00 0.00 C +ATOM 881 O LYS D 69 -1.252 -11.703 5.212 1.00 0.00 O +ATOM 882 CB LYS D 69 0.274 -13.862 7.161 1.00 0.00 C +ATOM 883 CG LYS D 69 0.420 -15.343 7.315 1.00 0.00 C +ATOM 884 CD LYS D 69 0.233 -15.822 8.694 1.00 0.00 C +ATOM 885 CE LYS D 69 0.338 -17.274 8.795 1.00 0.00 C +ATOM 886 NZ LYS D 69 0.190 -17.799 10.086 1.00 0.00 N +ATOM 887 H LYS D 69 2.439 -13.537 5.904 1.00 0.00 H +ATOM 888 HA LYS D 69 -0.341 -13.941 5.105 1.00 0.00 H +ATOM 889 HB2 LYS D 69 1.031 -13.357 7.761 1.00 0.00 H +ATOM 890 HB3 LYS D 69 -0.695 -13.570 7.499 1.00 0.00 H +ATOM 891 HG2 LYS D 69 -0.316 -15.832 6.676 1.00 0.00 H +ATOM 892 HG3 LYS D 69 1.363 -15.642 6.955 1.00 0.00 H +ATOM 893 HD2 LYS D 69 0.965 -15.353 9.351 1.00 0.00 H +ATOM 894 HD3 LYS D 69 -0.691 -15.540 9.000 1.00 0.00 H +ATOM 895 HE2 LYS D 69 -0.423 -17.722 8.157 1.00 0.00 H +ATOM 896 HE3 LYS D 69 1.201 -17.531 8.420 1.00 0.00 H +ATOM 897 HZ1 LYS D 69 0.445 -17.488 10.574 1.00 0.00 H +ATOM 898 HZ2 LYS D 69 -0.414 -17.885 10.311 1.00 0.00 H +ATOM 899 HZ3 LYS D 69 0.406 -18.435 10.324 1.00 0.00 H +ATOM 900 N ALA D 70 0.710 -11.048 6.094 1.00 0.00 N +ATOM 901 CA ALA D 70 0.647 -9.629 5.857 1.00 0.00 C +ATOM 902 C ALA D 70 0.266 -9.327 4.421 1.00 0.00 C +ATOM 903 O ALA D 70 -0.514 -8.433 4.124 1.00 0.00 O +ATOM 904 CB ALA D 70 2.031 -9.080 6.141 1.00 0.00 C +ATOM 905 H ALA D 70 1.528 -11.404 6.527 1.00 0.00 H +ATOM 906 HA ALA D 70 -0.067 -9.168 6.522 1.00 0.00 H +ATOM 907 HB1 ALA D 70 2.419 -8.980 6.170 1.00 0.00 H +ATOM 908 HB2 ALA D 70 2.403 -8.928 6.211 1.00 0.00 H +ATOM 909 HB3 ALA D 70 2.377 -8.960 6.215 1.00 0.00 H +ATOM 910 N ALA D 71 0.772 -10.145 3.506 1.00 0.00 N +ATOM 911 CA ALA D 71 0.644 -10.010 2.072 1.00 0.00 C +ATOM 912 C ALA D 71 -0.673 -10.529 1.525 1.00 0.00 C +ATOM 913 O ALA D 71 -0.910 -10.457 0.333 1.00 0.00 O +ATOM 914 CB ALA D 71 1.836 -10.610 1.356 1.00 0.00 C +ATOM 915 H ALA D 71 1.283 -10.912 3.899 1.00 0.00 H +ATOM 916 HA ALA D 71 0.601 -8.955 1.848 1.00 0.00 H +ATOM 917 HB1 ALA D 71 2.748 -10.217 1.734 1.00 0.00 H +ATOM 918 HB2 ALA D 71 1.848 -11.665 1.475 1.00 0.00 H +ATOM 919 HB3 ALA D 71 1.772 -10.345 0.323 1.00 0.00 H +ATOM 920 N ALA D 72 -1.621 -10.945 2.352 1.00 0.00 N +ATOM 921 CA ALA D 72 -3.038 -10.830 2.116 1.00 0.00 C +ATOM 922 C ALA D 72 -3.698 -9.815 3.019 1.00 0.00 C +ATOM 923 O ALA D 72 -4.311 -8.871 2.545 1.00 0.00 O +ATOM 924 CB ALA D 72 -3.693 -12.192 2.218 1.00 0.00 C +ATOM 925 H ALA D 72 -1.342 -11.029 3.300 1.00 0.00 H +ATOM 926 HA ALA D 72 -3.209 -10.438 1.118 1.00 0.00 H +ATOM 927 HB1 ALA D 72 -3.484 -12.582 3.194 1.00 0.00 H +ATOM 928 HB2 ALA D 72 -4.749 -12.160 2.083 1.00 0.00 H +ATOM 929 HB3 ALA D 72 -3.286 -12.822 1.450 1.00 0.00 H +ATOM 930 N ALA D 73 -3.521 -9.897 4.332 1.00 0.00 N +ATOM 931 CA ALA D 73 -4.189 -9.142 5.363 1.00 0.00 C +ATOM 932 C ALA D 73 -4.151 -7.644 5.185 1.00 0.00 C +ATOM 933 O ALA D 73 -5.117 -7.004 5.487 1.00 0.00 O +ATOM 934 CB ALA D 73 -3.579 -9.580 6.677 1.00 0.00 C +ATOM 935 H ALA D 73 -2.889 -10.621 4.614 1.00 0.00 H +ATOM 936 HA ALA D 73 -5.233 -9.422 5.375 1.00 0.00 H +ATOM 937 HB1 ALA D 73 -4.094 -9.073 7.450 1.00 0.00 H +ATOM 938 HB2 ALA D 73 -3.660 -10.629 6.805 1.00 0.00 H +ATOM 939 HB3 ALA D 73 -2.551 -9.317 6.700 1.00 0.00 H +ATOM 940 N ALA D 74 -3.076 -7.073 4.687 1.00 0.00 N +ATOM 941 CA ALA D 74 -3.001 -5.645 4.492 1.00 0.00 C +ATOM 942 C ALA D 74 -3.530 -5.240 3.139 1.00 0.00 C +ATOM 943 O ALA D 74 -4.313 -4.329 2.982 1.00 0.00 O +ATOM 944 CB ALA D 74 -1.581 -5.148 4.651 1.00 0.00 C +ATOM 945 H ALA D 74 -2.375 -7.689 4.353 1.00 0.00 H +ATOM 946 HA ALA D 74 -3.603 -5.169 5.250 1.00 0.00 H +ATOM 947 HB1 ALA D 74 -1.384 -4.603 4.801 1.00 0.00 H +ATOM 948 HB2 ALA D 74 -1.187 -5.308 5.066 1.00 0.00 H +ATOM 949 HB3 ALA D 74 -1.126 -5.162 4.247 1.00 0.00 H +ATOM 950 N ILE D 75 -3.112 -5.986 2.122 1.00 0.00 N +ATOM 951 CA ILE D 75 -3.538 -5.831 0.755 1.00 0.00 C +ATOM 952 C ILE D 75 -5.042 -5.899 0.569 1.00 0.00 C +ATOM 953 O ILE D 75 -5.645 -5.094 -0.129 1.00 0.00 O +ATOM 954 CB ILE D 75 -2.917 -6.887 -0.143 1.00 0.00 C +ATOM 955 CG1 ILE D 75 -1.405 -7.018 -0.055 1.00 0.00 C +ATOM 956 CG2 ILE D 75 -3.350 -6.692 -1.579 1.00 0.00 C +ATOM 957 CD1 ILE D 75 -0.636 -5.739 -0.309 1.00 0.00 C +ATOM 958 H ILE D 75 -2.566 -6.784 2.357 1.00 0.00 H +ATOM 959 HA ILE D 75 -3.200 -4.861 0.420 1.00 0.00 H +ATOM 960 HB ILE D 75 -3.371 -7.829 0.138 1.00 0.00 H +ATOM 961 HG12 ILE D 75 -1.152 -7.370 0.945 1.00 0.00 H +ATOM 962 HG13 ILE D 75 -1.079 -7.791 -0.723 1.00 0.00 H +ATOM 963 HG21 ILE D 75 -2.977 -6.187 -1.950 1.00 0.00 H +ATOM 964 HG22 ILE D 75 -4.064 -6.485 -1.732 1.00 0.00 H +ATOM 965 HG23 ILE D 75 -3.345 -7.277 -2.078 1.00 0.00 H +ATOM 966 HD11 ILE D 75 -0.906 -5.007 0.401 1.00 0.00 H +ATOM 967 HD12 ILE D 75 0.415 -5.920 -0.224 1.00 0.00 H +ATOM 968 HD13 ILE D 75 -0.828 -5.350 -1.292 1.00 0.00 H +ATOM 969 N LYS D 76 -5.667 -6.880 1.214 1.00 0.00 N +ATOM 970 CA LYS D 76 -7.078 -7.172 1.132 1.00 0.00 C +ATOM 971 C LYS D 76 -7.967 -6.056 1.644 1.00 0.00 C +ATOM 972 O LYS D 76 -9.001 -5.791 1.048 1.00 0.00 O +ATOM 973 CB LYS D 76 -7.325 -8.460 1.899 1.00 0.00 C +ATOM 974 CG LYS D 76 -7.078 -9.753 1.167 1.00 0.00 C +ATOM 975 CD LYS D 76 -8.145 -10.076 0.166 1.00 0.00 C +ATOM 976 CE LYS D 76 -7.897 -11.437 -0.387 1.00 0.00 C +ATOM 977 NZ LYS D 76 -8.857 -11.806 -1.364 1.00 0.00 N +ATOM 978 H LYS D 76 -5.071 -7.494 1.737 1.00 0.00 H +ATOM 979 HA LYS D 76 -7.307 -7.246 0.075 1.00 0.00 H +ATOM 980 HB2 LYS D 76 -6.676 -8.451 2.774 1.00 0.00 H +ATOM 981 HB3 LYS D 76 -8.329 -8.453 2.290 1.00 0.00 H +ATOM 982 HG2 LYS D 76 -6.107 -9.715 0.672 1.00 0.00 H +ATOM 983 HG3 LYS D 76 -7.064 -10.536 1.879 1.00 0.00 H +ATOM 984 HD2 LYS D 76 -9.131 -10.028 0.629 1.00 0.00 H +ATOM 985 HD3 LYS D 76 -8.119 -9.359 -0.603 1.00 0.00 H +ATOM 986 HE2 LYS D 76 -6.899 -11.482 -0.822 1.00 0.00 H +ATOM 987 HE3 LYS D 76 -7.931 -12.098 0.388 1.00 0.00 H +ATOM 988 HZ1 LYS D 76 -8.730 -11.305 -2.180 1.00 0.00 H +ATOM 989 HZ2 LYS D 76 -8.769 -12.752 -1.598 1.00 0.00 H +ATOM 990 HZ3 LYS D 76 -9.760 -11.677 -1.062 1.00 0.00 H +ATOM 991 N ALA D 77 -7.536 -5.389 2.709 1.00 0.00 N +ATOM 992 CA ALA D 77 -8.071 -4.107 3.101 1.00 0.00 C +ATOM 993 C ALA D 77 -7.800 -3.076 2.022 1.00 0.00 C +ATOM 994 O ALA D 77 -8.723 -2.469 1.508 1.00 0.00 O +ATOM 995 CB ALA D 77 -7.491 -3.707 4.441 1.00 0.00 C +ATOM 996 H ALA D 77 -6.716 -5.748 3.150 1.00 0.00 H +ATOM 997 HA ALA D 77 -9.147 -4.176 3.179 1.00 0.00 H +ATOM 998 HB1 ALA D 77 -7.560 -4.511 5.133 1.00 0.00 H +ATOM 999 HB2 ALA D 77 -6.464 -3.460 4.354 1.00 0.00 H +ATOM 1000 HB3 ALA D 77 -8.007 -2.873 4.845 1.00 0.00 H +ATOM 1001 N ILE D 78 -6.555 -2.866 1.603 1.00 0.00 N +ATOM 1002 CA ILE D 78 -6.144 -1.746 0.783 1.00 0.00 C +ATOM 1003 C ILE D 78 -6.745 -1.788 -0.612 1.00 0.00 C +ATOM 1004 O ILE D 78 -7.284 -0.769 -1.026 1.00 0.00 O +ATOM 1005 CB ILE D 78 -4.636 -1.542 0.839 1.00 0.00 C +ATOM 1006 CG1 ILE D 78 -4.272 -0.167 1.347 1.00 0.00 C +ATOM 1007 CG2 ILE D 78 -3.871 -1.904 -0.417 1.00 0.00 C +ATOM 1008 CD1 ILE D 78 -4.574 0.998 0.452 1.00 0.00 C +ATOM 1009 H ILE D 78 -5.884 -3.578 1.819 1.00 0.00 H +ATOM 1010 HA ILE D 78 -6.616 -0.860 1.191 1.00 0.00 H +ATOM 1011 HB ILE D 78 -4.255 -2.203 1.604 1.00 0.00 H +ATOM 1012 HG12 ILE D 78 -4.807 -0.010 2.284 1.00 0.00 H +ATOM 1013 HG13 ILE D 78 -3.233 -0.151 1.599 1.00 0.00 H +ATOM 1014 HG21 ILE D 78 -4.087 -1.262 -1.231 1.00 0.00 H +ATOM 1015 HG22 ILE D 78 -2.825 -1.821 -0.209 1.00 0.00 H +ATOM 1016 HG23 ILE D 78 -4.094 -2.901 -0.695 1.00 0.00 H +ATOM 1017 HD11 ILE D 78 -4.222 1.892 0.910 1.00 0.00 H +ATOM 1018 HD12 ILE D 78 -4.129 0.908 -0.496 1.00 0.00 H +ATOM 1019 HD13 ILE D 78 -5.622 1.091 0.320 1.00 0.00 H +ATOM 1020 N ALA D 79 -6.797 -2.929 -1.294 1.00 0.00 N +ATOM 1021 CA ALA D 79 -7.396 -2.969 -2.607 1.00 0.00 C +ATOM 1022 C ALA D 79 -8.898 -2.754 -2.645 1.00 0.00 C +ATOM 1023 O ALA D 79 -9.436 -2.425 -3.686 1.00 0.00 O +ATOM 1024 CB ALA D 79 -7.034 -4.302 -3.243 1.00 0.00 C +ATOM 1025 H ALA D 79 -6.420 -3.732 -0.822 1.00 0.00 H +ATOM 1026 HA ALA D 79 -6.978 -2.176 -3.213 1.00 0.00 H +ATOM 1027 HB1 ALA D 79 -5.988 -4.478 -3.168 1.00 0.00 H +ATOM 1028 HB2 ALA D 79 -7.533 -5.069 -2.706 1.00 0.00 H +ATOM 1029 HB3 ALA D 79 -7.327 -4.314 -4.263 1.00 0.00 H +ATOM 1030 N ALA D 80 -9.573 -2.835 -1.501 1.00 0.00 N +ATOM 1031 CA ALA D 80 -10.965 -2.499 -1.322 1.00 0.00 C +ATOM 1032 C ALA D 80 -11.154 -1.063 -0.883 1.00 0.00 C +ATOM 1033 O ALA D 80 -12.047 -0.381 -1.352 1.00 0.00 O +ATOM 1034 CB ALA D 80 -11.553 -3.462 -0.318 1.00 0.00 C +ATOM 1035 H ALA D 80 -9.013 -3.023 -0.689 1.00 0.00 H +ATOM 1036 HA ALA D 80 -11.497 -2.640 -2.254 1.00 0.00 H +ATOM 1037 HB1 ALA D 80 -11.382 -4.307 -0.474 1.00 0.00 H +ATOM 1038 HB2 ALA D 80 -11.340 -3.308 0.526 1.00 0.00 H +ATOM 1039 HB3 ALA D 80 -12.440 -3.470 -0.286 1.00 0.00 H +ATOM 1040 N ILE D 81 -10.270 -0.584 -0.016 1.00 0.00 N +ATOM 1041 CA ILE D 81 -10.187 0.778 0.461 1.00 0.00 C +ATOM 1042 C ILE D 81 -9.756 1.694 -0.670 1.00 0.00 C +ATOM 1043 O ILE D 81 -10.235 2.817 -0.735 1.00 0.00 O +ATOM 1044 CB ILE D 81 -9.275 0.854 1.678 1.00 0.00 C +ATOM 1045 CG1 ILE D 81 -9.867 0.193 2.913 1.00 0.00 C +ATOM 1046 CG2 ILE D 81 -8.926 2.300 1.971 1.00 0.00 C +ATOM 1047 CD1 ILE D 81 -8.846 -0.130 3.993 1.00 0.00 C +ATOM 1048 H ILE D 81 -9.593 -1.272 0.263 1.00 0.00 H +ATOM 1049 HA ILE D 81 -11.175 1.093 0.772 1.00 0.00 H +ATOM 1050 HB ILE D 81 -8.351 0.351 1.436 1.00 0.00 H +ATOM 1051 HG12 ILE D 81 -10.643 0.837 3.327 1.00 0.00 H +ATOM 1052 HG13 ILE D 81 -10.322 -0.746 2.630 1.00 0.00 H +ATOM 1053 HG21 ILE D 81 -8.473 2.348 2.948 1.00 0.00 H +ATOM 1054 HG22 ILE D 81 -8.221 2.666 1.255 1.00 0.00 H +ATOM 1055 HG23 ILE D 81 -9.793 2.930 1.987 1.00 0.00 H +ATOM 1056 HD11 ILE D 81 -9.365 -0.559 4.829 1.00 0.00 H +ATOM 1057 HD12 ILE D 81 -8.135 -0.825 3.625 1.00 0.00 H +ATOM 1058 HD13 ILE D 81 -8.323 0.736 4.330 1.00 0.00 H +ATOM 1059 N ILE D 82 -8.933 1.254 -1.621 1.00 0.00 N +ATOM 1060 CA ILE D 82 -8.590 1.993 -2.812 1.00 0.00 C +ATOM 1061 C ILE D 82 -9.812 2.356 -3.621 1.00 0.00 C +ATOM 1062 O ILE D 82 -10.001 3.489 -4.009 1.00 0.00 O +ATOM 1063 CB ILE D 82 -7.571 1.237 -3.654 1.00 0.00 C +ATOM 1064 CG1 ILE D 82 -6.223 1.378 -2.981 1.00 0.00 C +ATOM 1065 CG2 ILE D 82 -7.478 1.746 -5.081 1.00 0.00 C +ATOM 1066 CD1 ILE D 82 -5.067 0.643 -3.609 1.00 0.00 C +ATOM 1067 H ILE D 82 -8.503 0.370 -1.456 1.00 0.00 H +ATOM 1068 HA ILE D 82 -8.169 2.948 -2.521 1.00 0.00 H +ATOM 1069 HB ILE D 82 -7.906 0.209 -3.657 1.00 0.00 H +ATOM 1070 HG12 ILE D 82 -5.974 2.438 -2.958 1.00 0.00 H +ATOM 1071 HG13 ILE D 82 -6.292 1.067 -1.964 1.00 0.00 H +ATOM 1072 HG21 ILE D 82 -8.391 1.543 -5.615 1.00 0.00 H +ATOM 1073 HG22 ILE D 82 -7.253 2.794 -5.103 1.00 0.00 H +ATOM 1074 HG23 ILE D 82 -6.712 1.241 -5.632 1.00 0.00 H +ATOM 1075 HD11 ILE D 82 -4.219 0.798 -3.010 1.00 0.00 H +ATOM 1076 HD12 ILE D 82 -5.266 -0.382 -3.626 1.00 0.00 H +ATOM 1077 HD13 ILE D 82 -4.888 0.998 -4.575 1.00 0.00 H +ATOM 1078 N LYS D 83 -10.644 1.362 -3.878 1.00 0.00 N +ATOM 1079 CA LYS D 83 -11.862 1.421 -4.643 1.00 0.00 C +ATOM 1080 C LYS D 83 -12.961 2.237 -4.009 1.00 0.00 C +ATOM 1081 O LYS D 83 -13.678 2.915 -4.711 1.00 0.00 O +ATOM 1082 CB LYS D 83 -12.322 -0.006 -4.876 1.00 0.00 C +ATOM 1083 CG LYS D 83 -11.522 -0.745 -5.909 1.00 0.00 C +ATOM 1084 CD LYS D 83 -11.998 -2.129 -6.085 1.00 0.00 C +ATOM 1085 CE LYS D 83 -11.141 -3.028 -6.910 1.00 0.00 C +ATOM 1086 NZ LYS D 83 -10.065 -3.456 -6.263 1.00 0.00 N +ATOM 1087 H LYS D 83 -10.356 0.497 -3.479 1.00 0.00 H +ATOM 1088 HA LYS D 83 -11.649 1.911 -5.581 1.00 0.00 H +ATOM 1089 HB2 LYS D 83 -12.279 -0.552 -3.934 1.00 0.00 H +ATOM 1090 HB3 LYS D 83 -13.339 0.004 -5.191 1.00 0.00 H +ATOM 1091 HG2 LYS D 83 -11.586 -0.217 -6.861 1.00 0.00 H +ATOM 1092 HG3 LYS D 83 -10.521 -0.753 -5.641 1.00 0.00 H +ATOM 1093 HD2 LYS D 83 -12.098 -2.579 -5.097 1.00 0.00 H +ATOM 1094 HD3 LYS D 83 -12.946 -2.085 -6.475 1.00 0.00 H +ATOM 1095 HE2 LYS D 83 -11.730 -3.884 -7.238 1.00 0.00 H +ATOM 1096 HE3 LYS D 83 -10.841 -2.546 -7.725 1.00 0.00 H +ATOM 1097 HZ1 LYS D 83 -9.591 -2.942 -5.893 1.00 0.00 H +ATOM 1098 HZ2 LYS D 83 -10.210 -3.901 -5.768 1.00 0.00 H +ATOM 1099 HZ3 LYS D 83 -9.618 -3.875 -6.663 1.00 0.00 H +ATOM 1100 N ALA D 84 -13.065 2.229 -2.691 1.00 0.00 N +ATOM 1101 CA ALA D 84 -13.956 3.047 -1.908 1.00 0.00 C +ATOM 1102 C ALA D 84 -13.463 4.461 -1.703 1.00 0.00 C +ATOM 1103 O ALA D 84 -14.192 5.398 -1.837 1.00 0.00 O +ATOM 1104 CB ALA D 84 -14.244 2.334 -0.604 1.00 0.00 C +ATOM 1105 H ALA D 84 -12.425 1.614 -2.222 1.00 0.00 H +ATOM 1106 HA ALA D 84 -14.900 3.116 -2.431 1.00 0.00 H +ATOM 1107 HB1 ALA D 84 -14.603 1.351 -0.827 1.00 0.00 H +ATOM 1108 HB2 ALA D 84 -13.354 2.322 -0.011 1.00 0.00 H +ATOM 1109 HB3 ALA D 84 -14.984 2.879 -0.055 1.00 0.00 H +ATOM 1110 N GLY D 85 -12.179 4.641 -1.439 1.00 0.00 N +ATOM 1111 CA GLY D 85 -11.487 5.893 -1.309 1.00 0.00 C +ATOM 1112 C GLY D 85 -11.419 6.692 -2.589 1.00 0.00 C +ATOM 1113 O GLY D 85 -11.467 7.900 -2.530 1.00 0.00 O +ATOM 1114 H GLY D 85 -11.670 3.798 -1.370 1.00 0.00 H +ATOM 1115 HA2 GLY D 85 -11.940 6.475 -0.540 1.00 0.00 H +ATOM 1116 HA3 GLY D 85 -10.488 5.694 -0.965 1.00 0.00 H +ATOM 1117 N GLY D 86 -11.316 6.031 -3.734 1.00 0.00 N +ATOM 1118 CA GLY D 86 -11.303 6.588 -5.058 1.00 0.00 C +ATOM 1119 C GLY D 86 -10.000 7.261 -5.402 1.00 0.00 C +ATOM 1120 O GLY D 86 -10.040 8.291 -6.023 1.00 0.00 O +ATOM 1121 H GLY D 86 -11.233 5.054 -3.658 1.00 0.00 H +ATOM 1122 HA2 GLY D 86 -11.459 5.807 -5.746 1.00 0.00 H +ATOM 1123 HA3 GLY D 86 -12.077 7.317 -5.161 1.00 0.00 H +ATOM 1124 N TYR D 87 -8.865 6.697 -5.009 1.00 0.00 N +ATOM 1125 CA TYR D 87 -7.525 7.203 -5.136 1.00 0.00 C +ATOM 1126 C TYR D 87 -7.153 7.737 -6.494 1.00 0.00 C +ATOM 1127 O TYR D 87 -6.410 8.662 -6.616 1.00 0.00 O +ATOM 1128 CB TYR D 87 -6.554 6.123 -4.698 1.00 0.00 C +ATOM 1129 CG TYR D 87 -6.101 6.111 -3.266 1.00 0.00 C +ATOM 1130 CD1 TYR D 87 -5.304 7.083 -2.689 1.00 0.00 C +ATOM 1131 CD2 TYR D 87 -6.356 4.966 -2.555 1.00 0.00 C +ATOM 1132 CE1 TYR D 87 -4.798 6.891 -1.403 1.00 0.00 C +ATOM 1133 CE2 TYR D 87 -5.893 4.766 -1.254 1.00 0.00 C +ATOM 1134 CZ TYR D 87 -5.100 5.744 -0.669 1.00 0.00 C +ATOM 1135 OH TYR D 87 -4.684 5.582 0.613 1.00 0.00 O +ATOM 1136 H TYR D 87 -8.957 5.829 -4.575 1.00 0.00 H +ATOM 1137 HA TYR D 87 -7.436 8.029 -4.456 1.00 0.00 H +ATOM 1138 HB2 TYR D 87 -7.041 5.167 -4.887 1.00 0.00 H +ATOM 1139 HB3 TYR D 87 -5.673 6.115 -5.323 1.00 0.00 H +ATOM 1140 HD1 TYR D 87 -5.076 7.969 -3.241 1.00 0.00 H +ATOM 1141 HD2 TYR D 87 -6.943 4.248 -3.054 1.00 0.00 H +ATOM 1142 HE1 TYR D 87 -4.219 7.648 -0.942 1.00 0.00 H +ATOM 1143 HE2 TYR D 87 -6.076 3.854 -0.729 1.00 0.00 H +ATOM 1144 HH TYR D 87 -5.381 5.887 1.183 1.00 0.00 H +HETATM 1145 N NH2 D 88 -7.613 7.200 -7.556 1.00 0.00 N +HETATM 1146 HN1 NH2 D 88 -7.322 7.544 -8.435 1.00 0.00 H +HETATM 1147 HN2 NH2 D 88 -8.209 6.440 -7.477 1.00 0.00 H +TER 1148 NH2 D 88 +ENDMDL +MODEL 6 +HETATM 1 C ACE A 1 -1.145 16.270 0.008 1.00 0.00 C +HETATM 2 O ACE A 1 -1.883 16.150 -0.938 1.00 0.00 O +HETATM 3 CH3 ACE A 1 -0.711 17.644 0.439 1.00 0.00 C +HETATM 4 H1 ACE A 1 -0.826 17.925 0.655 1.00 0.00 H +HETATM 5 H2 ACE A 1 -0.406 17.878 0.652 1.00 0.00 H +HETATM 6 H3 ACE A 1 -0.601 18.079 0.291 1.00 0.00 H +ATOM 7 N ALA A 2 -0.676 15.239 0.659 1.00 0.00 N +ATOM 8 CA ALA A 2 -0.801 13.856 0.298 1.00 0.00 C +ATOM 9 C ALA A 2 -0.323 13.539 -1.089 1.00 0.00 C +ATOM 10 O ALA A 2 -0.757 12.569 -1.678 1.00 0.00 O +ATOM 11 CB ALA A 2 -2.173 13.339 0.644 1.00 0.00 C +ATOM 12 H ALA A 2 -0.180 15.503 1.474 1.00 0.00 H +ATOM 13 HA ALA A 2 -0.124 13.315 0.938 1.00 0.00 H +ATOM 14 HB1 ALA A 2 -2.190 12.282 0.500 1.00 0.00 H +ATOM 15 HB2 ALA A 2 -2.411 13.542 1.633 1.00 0.00 H +ATOM 16 HB3 ALA A 2 -2.928 13.797 0.075 1.00 0.00 H +ATOM 17 N LYS A 3 0.576 14.313 -1.667 1.00 0.00 N +ATOM 18 CA LYS A 3 1.162 14.081 -2.962 1.00 0.00 C +ATOM 19 C LYS A 3 1.873 12.759 -3.138 1.00 0.00 C +ATOM 20 O LYS A 3 1.901 12.223 -4.218 1.00 0.00 O +ATOM 21 CB LYS A 3 2.153 15.199 -3.217 1.00 0.00 C +ATOM 22 CG LYS A 3 1.582 16.584 -3.331 1.00 0.00 C +ATOM 23 CD LYS A 3 2.596 17.571 -3.762 1.00 0.00 C +ATOM 24 CE LYS A 3 2.034 18.886 -4.026 1.00 0.00 C +ATOM 25 NZ LYS A 3 2.987 19.766 -4.352 1.00 0.00 N +ATOM 26 H LYS A 3 0.898 15.080 -1.121 1.00 0.00 H +ATOM 27 HA LYS A 3 0.398 14.110 -3.725 1.00 0.00 H +ATOM 28 HB2 LYS A 3 2.904 15.199 -2.426 1.00 0.00 H +ATOM 29 HB3 LYS A 3 2.634 14.918 -4.141 1.00 0.00 H +ATOM 30 HG2 LYS A 3 0.749 16.585 -4.033 1.00 0.00 H +ATOM 31 HG3 LYS A 3 1.219 16.839 -2.406 1.00 0.00 H +ATOM 32 HD2 LYS A 3 3.380 17.645 -3.008 1.00 0.00 H +ATOM 33 HD3 LYS A 3 3.005 17.268 -4.624 1.00 0.00 H +ATOM 34 HE2 LYS A 3 1.295 18.821 -4.825 1.00 0.00 H +ATOM 35 HE3 LYS A 3 1.575 19.221 -3.205 1.00 0.00 H +ATOM 36 HZ1 LYS A 3 3.553 19.929 -3.688 1.00 0.00 H +ATOM 37 HZ2 LYS A 3 3.521 19.470 -5.055 1.00 0.00 H +ATOM 38 HZ3 LYS A 3 2.562 20.581 -4.611 1.00 0.00 H +ATOM 39 N ALA A 4 2.476 12.229 -2.086 1.00 0.00 N +ATOM 40 CA ALA A 4 3.056 10.911 -2.049 1.00 0.00 C +ATOM 41 C ALA A 4 2.083 9.812 -2.430 1.00 0.00 C +ATOM 42 O ALA A 4 2.491 8.740 -2.848 1.00 0.00 O +ATOM 43 CB ALA A 4 3.599 10.678 -0.655 1.00 0.00 C +ATOM 44 H ALA A 4 2.407 12.734 -1.230 1.00 0.00 H +ATOM 45 HA ALA A 4 3.891 10.895 -2.740 1.00 0.00 H +ATOM 46 HB1 ALA A 4 4.263 11.481 -0.387 1.00 0.00 H +ATOM 47 HB2 ALA A 4 2.811 10.608 0.071 1.00 0.00 H +ATOM 48 HB3 ALA A 4 4.177 9.768 -0.621 1.00 0.00 H +ATOM 49 N ALA A 5 0.785 10.094 -2.384 1.00 0.00 N +ATOM 50 CA ALA A 5 -0.270 9.131 -2.565 1.00 0.00 C +ATOM 51 C ALA A 5 -0.366 8.690 -4.013 1.00 0.00 C +ATOM 52 O ALA A 5 0.180 7.673 -4.397 1.00 0.00 O +ATOM 53 CB ALA A 5 -1.553 9.634 -1.918 1.00 0.00 C +ATOM 54 H ALA A 5 0.573 11.048 -2.191 1.00 0.00 H +ATOM 55 HA ALA A 5 -0.025 8.216 -2.035 1.00 0.00 H +ATOM 56 HB1 ALA A 5 -1.354 9.877 -0.889 1.00 0.00 H +ATOM 57 HB2 ALA A 5 -1.949 10.509 -2.408 1.00 0.00 H +ATOM 58 HB3 ALA A 5 -2.304 8.863 -1.983 1.00 0.00 H +ATOM 59 N ALA A 6 -1.082 9.419 -4.854 1.00 0.00 N +ATOM 60 CA ALA A 6 -1.354 9.051 -6.217 1.00 0.00 C +ATOM 61 C ALA A 6 -0.158 9.083 -7.132 1.00 0.00 C +ATOM 62 O ALA A 6 -0.318 8.980 -8.332 1.00 0.00 O +ATOM 63 CB ALA A 6 -2.516 9.838 -6.777 1.00 0.00 C +ATOM 64 H ALA A 6 -1.414 10.278 -4.482 1.00 0.00 H +ATOM 65 HA ALA A 6 -1.654 8.021 -6.142 1.00 0.00 H +ATOM 66 HB1 ALA A 6 -2.284 10.856 -6.918 1.00 0.00 H +ATOM 67 HB2 ALA A 6 -2.850 9.442 -7.709 1.00 0.00 H +ATOM 68 HB3 ALA A 6 -3.311 9.810 -6.091 1.00 0.00 H +ATOM 69 N ALA A 7 1.048 9.242 -6.627 1.00 0.00 N +ATOM 70 CA ALA A 7 2.268 8.826 -7.269 1.00 0.00 C +ATOM 71 C ALA A 7 2.575 7.369 -7.021 1.00 0.00 C +ATOM 72 O ALA A 7 2.639 6.598 -7.948 1.00 0.00 O +ATOM 73 CB ALA A 7 3.394 9.702 -6.760 1.00 0.00 C +ATOM 74 H ALA A 7 1.038 9.418 -5.656 1.00 0.00 H +ATOM 75 HA ALA A 7 2.201 8.952 -8.341 1.00 0.00 H +ATOM 76 HB1 ALA A 7 4.315 9.479 -7.233 1.00 0.00 H +ATOM 77 HB2 ALA A 7 3.166 10.729 -6.972 1.00 0.00 H +ATOM 78 HB3 ALA A 7 3.504 9.561 -5.721 1.00 0.00 H +ATOM 79 N ALA A 8 2.707 6.914 -5.794 1.00 0.00 N +ATOM 80 CA ALA A 8 3.228 5.616 -5.429 1.00 0.00 C +ATOM 81 C ALA A 8 2.127 4.572 -5.439 1.00 0.00 C +ATOM 82 O ALA A 8 2.317 3.492 -5.969 1.00 0.00 O +ATOM 83 CB ALA A 8 3.830 5.716 -4.034 1.00 0.00 C +ATOM 84 H ALA A 8 2.453 7.529 -5.054 1.00 0.00 H +ATOM 85 HA ALA A 8 3.990 5.322 -6.140 1.00 0.00 H +ATOM 86 HB1 ALA A 8 4.492 6.556 -3.980 1.00 0.00 H +ATOM 87 HB2 ALA A 8 3.047 5.859 -3.327 1.00 0.00 H +ATOM 88 HB3 ALA A 8 4.363 4.816 -3.781 1.00 0.00 H +ATOM 89 N ILE A 9 0.956 4.922 -4.928 1.00 0.00 N +ATOM 90 CA ILE A 9 -0.262 4.150 -5.020 1.00 0.00 C +ATOM 91 C ILE A 9 -0.623 3.829 -6.459 1.00 0.00 C +ATOM 92 O ILE A 9 -1.032 2.718 -6.737 1.00 0.00 O +ATOM 93 CB ILE A 9 -1.417 4.903 -4.380 1.00 0.00 C +ATOM 94 CG1 ILE A 9 -1.189 5.336 -2.941 1.00 0.00 C +ATOM 95 CG2 ILE A 9 -2.716 4.131 -4.483 1.00 0.00 C +ATOM 96 CD1 ILE A 9 -0.975 4.209 -1.971 1.00 0.00 C +ATOM 97 H ILE A 9 0.878 5.837 -4.557 1.00 0.00 H +ATOM 98 HA ILE A 9 -0.133 3.215 -4.493 1.00 0.00 H +ATOM 99 HB ILE A 9 -1.568 5.778 -5.002 1.00 0.00 H +ATOM 100 HG12 ILE A 9 -0.314 5.985 -2.914 1.00 0.00 H +ATOM 101 HG13 ILE A 9 -2.009 5.928 -2.598 1.00 0.00 H +ATOM 102 HG21 ILE A 9 -2.540 3.126 -4.171 1.00 0.00 H +ATOM 103 HG22 ILE A 9 -3.407 4.583 -3.810 1.00 0.00 H +ATOM 104 HG23 ILE A 9 -3.123 4.201 -5.474 1.00 0.00 H +ATOM 105 HD11 ILE A 9 -0.741 3.855 -1.867 1.00 0.00 H +ATOM 106 HD12 ILE A 9 -0.863 4.070 -1.592 1.00 0.00 H +ATOM 107 HD13 ILE A 9 -1.109 3.907 -1.795 1.00 0.00 H +ATOM 108 N LYS A 10 -0.523 4.799 -7.364 1.00 0.00 N +ATOM 109 CA LYS A 10 -0.905 4.626 -8.743 1.00 0.00 C +ATOM 110 C LYS A 10 -0.089 3.563 -9.446 1.00 0.00 C +ATOM 111 O LYS A 10 -0.645 2.782 -10.189 1.00 0.00 O +ATOM 112 CB LYS A 10 -0.834 5.954 -9.479 1.00 0.00 C +ATOM 113 CG LYS A 10 -2.151 6.601 -9.675 1.00 0.00 C +ATOM 114 CD LYS A 10 -2.166 7.705 -10.693 1.00 0.00 C +ATOM 115 CE LYS A 10 -3.440 8.255 -11.008 1.00 0.00 C +ATOM 116 NZ LYS A 10 -3.550 9.097 -12.013 1.00 0.00 N +ATOM 117 H LYS A 10 -0.201 5.675 -7.020 1.00 0.00 H +ATOM 118 HA LYS A 10 -1.927 4.271 -8.739 1.00 0.00 H +ATOM 119 HB2 LYS A 10 -0.172 6.635 -8.945 1.00 0.00 H +ATOM 120 HB3 LYS A 10 -0.424 5.751 -10.403 1.00 0.00 H +ATOM 121 HG2 LYS A 10 -2.871 5.840 -9.976 1.00 0.00 H +ATOM 122 HG3 LYS A 10 -2.471 6.971 -8.779 1.00 0.00 H +ATOM 123 HD2 LYS A 10 -1.522 8.511 -10.342 1.00 0.00 H +ATOM 124 HD3 LYS A 10 -1.757 7.336 -11.527 1.00 0.00 H +ATOM 125 HE2 LYS A 10 -4.108 7.418 -11.207 1.00 0.00 H +ATOM 126 HE3 LYS A 10 -3.782 8.683 -10.346 1.00 0.00 H +ATOM 127 HZ1 LYS A 10 -4.103 9.479 -12.252 1.00 0.00 H +ATOM 128 HZ2 LYS A 10 -3.258 9.582 -12.056 1.00 0.00 H +ATOM 129 HZ3 LYS A 10 -3.413 8.877 -12.473 1.00 0.00 H +ATOM 130 N ALA A 11 1.212 3.523 -9.178 1.00 0.00 N +ATOM 131 CA ALA A 11 2.057 2.409 -9.537 1.00 0.00 C +ATOM 132 C ALA A 11 1.642 1.137 -8.822 1.00 0.00 C +ATOM 133 O ALA A 11 1.445 0.112 -9.447 1.00 0.00 O +ATOM 134 CB ALA A 11 3.509 2.764 -9.293 1.00 0.00 C +ATOM 135 H ALA A 11 1.603 4.262 -8.643 1.00 0.00 H +ATOM 136 HA ALA A 11 1.938 2.226 -10.596 1.00 0.00 H +ATOM 137 HB1 ALA A 11 4.095 1.975 -9.591 1.00 0.00 H +ATOM 138 HB2 ALA A 11 3.744 3.610 -9.835 1.00 0.00 H +ATOM 139 HB3 ALA A 11 3.694 2.949 -8.300 1.00 0.00 H +ATOM 140 N ILE A 12 1.427 1.159 -7.510 1.00 0.00 N +ATOM 141 CA ILE A 12 1.152 -0.026 -6.731 1.00 0.00 C +ATOM 142 C ILE A 12 -0.159 -0.650 -7.170 1.00 0.00 C +ATOM 143 O ILE A 12 -0.234 -1.852 -7.377 1.00 0.00 O +ATOM 144 CB ILE A 12 1.340 0.132 -5.229 1.00 0.00 C +ATOM 145 CG1 ILE A 12 2.203 -1.019 -4.768 1.00 0.00 C +ATOM 146 CG2 ILE A 12 0.079 0.255 -4.405 1.00 0.00 C +ATOM 147 CD1 ILE A 12 2.434 -1.229 -3.301 1.00 0.00 C +ATOM 148 H ILE A 12 1.413 2.043 -7.040 1.00 0.00 H +ATOM 149 HA ILE A 12 1.874 -0.758 -7.071 1.00 0.00 H +ATOM 150 HB ILE A 12 1.905 1.028 -5.035 1.00 0.00 H +ATOM 151 HG12 ILE A 12 1.772 -1.937 -5.168 1.00 0.00 H +ATOM 152 HG13 ILE A 12 3.159 -0.887 -5.225 1.00 0.00 H +ATOM 153 HG21 ILE A 12 -0.429 -0.692 -4.379 1.00 0.00 H +ATOM 154 HG22 ILE A 12 0.303 0.551 -3.401 1.00 0.00 H +ATOM 155 HG23 ILE A 12 -0.590 1.003 -4.789 1.00 0.00 H +ATOM 156 HD11 ILE A 12 1.726 -1.202 -2.854 1.00 0.00 H +ATOM 157 HD12 ILE A 12 2.801 -1.994 -3.084 1.00 0.00 H +ATOM 158 HD13 ILE A 12 2.958 -0.668 -2.974 1.00 0.00 H +ATOM 159 N ALA A 13 -1.225 0.115 -7.390 1.00 0.00 N +ATOM 160 CA ALA A 13 -2.483 -0.466 -7.802 1.00 0.00 C +ATOM 161 C ALA A 13 -2.436 -1.143 -9.159 1.00 0.00 C +ATOM 162 O ALA A 13 -3.272 -1.986 -9.457 1.00 0.00 O +ATOM 163 CB ALA A 13 -3.508 0.648 -7.740 1.00 0.00 C +ATOM 164 H ALA A 13 -1.099 1.101 -7.238 1.00 0.00 H +ATOM 165 HA ALA A 13 -2.788 -1.221 -7.092 1.00 0.00 H +ATOM 166 HB1 ALA A 13 -4.480 0.228 -7.921 1.00 0.00 H +ATOM 167 HB2 ALA A 13 -3.463 1.118 -6.772 1.00 0.00 H +ATOM 168 HB3 ALA A 13 -3.272 1.351 -8.512 1.00 0.00 H +ATOM 169 N ALA A 14 -1.461 -0.808 -9.991 1.00 0.00 N +ATOM 170 CA ALA A 14 -1.165 -1.493 -11.227 1.00 0.00 C +ATOM 171 C ALA A 14 -0.278 -2.701 -11.035 1.00 0.00 C +ATOM 172 O ALA A 14 -0.532 -3.752 -11.592 1.00 0.00 O +ATOM 173 CB ALA A 14 -0.541 -0.525 -12.203 1.00 0.00 C +ATOM 174 H ALA A 14 -0.784 -0.182 -9.597 1.00 0.00 H +ATOM 175 HA ALA A 14 -2.093 -1.846 -11.655 1.00 0.00 H +ATOM 176 HB1 ALA A 14 -0.027 -0.639 -12.555 1.00 0.00 H +ATOM 177 HB2 ALA A 14 -0.867 -0.299 -12.694 1.00 0.00 H +ATOM 178 HB3 ALA A 14 -0.334 0.101 -12.065 1.00 0.00 H +ATOM 179 N ILE A 15 0.724 -2.573 -10.169 1.00 0.00 N +ATOM 180 CA ILE A 15 1.620 -3.632 -9.761 1.00 0.00 C +ATOM 181 C ILE A 15 0.903 -4.725 -8.995 1.00 0.00 C +ATOM 182 O ILE A 15 1.243 -5.876 -9.186 1.00 0.00 O +ATOM 183 CB ILE A 15 2.779 -3.066 -8.961 1.00 0.00 C +ATOM 184 CG1 ILE A 15 3.638 -2.161 -9.821 1.00 0.00 C +ATOM 185 CG2 ILE A 15 3.662 -4.146 -8.375 1.00 0.00 C +ATOM 186 CD1 ILE A 15 4.526 -1.186 -9.077 1.00 0.00 C +ATOM 187 H ILE A 15 0.845 -1.669 -9.766 1.00 0.00 H +ATOM 188 HA ILE A 15 2.010 -4.112 -10.651 1.00 0.00 H +ATOM 189 HB ILE A 15 2.367 -2.487 -8.146 1.00 0.00 H +ATOM 190 HG12 ILE A 15 4.267 -2.791 -10.449 1.00 0.00 H +ATOM 191 HG13 ILE A 15 3.032 -1.566 -10.487 1.00 0.00 H +ATOM 192 HG21 ILE A 15 4.558 -3.774 -7.933 1.00 0.00 H +ATOM 193 HG22 ILE A 15 3.128 -4.629 -7.594 1.00 0.00 H +ATOM 194 HG23 ILE A 15 3.938 -4.855 -9.106 1.00 0.00 H +ATOM 195 HD11 ILE A 15 4.930 -1.396 -8.470 1.00 0.00 H +ATOM 196 HD12 ILE A 15 5.085 -0.876 -9.455 1.00 0.00 H +ATOM 197 HD13 ILE A 15 4.228 -0.555 -8.787 1.00 0.00 H +ATOM 198 N ILE A 16 -0.132 -4.422 -8.226 1.00 0.00 N +ATOM 199 CA ILE A 16 -1.008 -5.369 -7.579 1.00 0.00 C +ATOM 200 C ILE A 16 -1.713 -6.264 -8.578 1.00 0.00 C +ATOM 201 O ILE A 16 -1.635 -7.480 -8.501 1.00 0.00 O +ATOM 202 CB ILE A 16 -1.979 -4.635 -6.670 1.00 0.00 C +ATOM 203 CG1 ILE A 16 -1.177 -4.201 -5.464 1.00 0.00 C +ATOM 204 CG2 ILE A 16 -3.147 -5.482 -6.198 1.00 0.00 C +ATOM 205 CD1 ILE A 16 -1.897 -3.573 -4.291 1.00 0.00 C +ATOM 206 H ILE A 16 -0.286 -3.442 -8.088 1.00 0.00 H +ATOM 207 HA ILE A 16 -0.418 -6.053 -6.982 1.00 0.00 H +ATOM 208 HB ILE A 16 -2.305 -3.771 -7.239 1.00 0.00 H +ATOM 209 HG12 ILE A 16 -0.651 -5.081 -5.093 1.00 0.00 H +ATOM 210 HG13 ILE A 16 -0.415 -3.497 -5.773 1.00 0.00 H +ATOM 211 HG21 ILE A 16 -3.771 -5.795 -7.016 1.00 0.00 H +ATOM 212 HG22 ILE A 16 -2.810 -6.373 -5.710 1.00 0.00 H +ATOM 213 HG23 ILE A 16 -3.770 -4.925 -5.525 1.00 0.00 H +ATOM 214 HD11 ILE A 16 -2.566 -2.840 -4.660 1.00 0.00 H +ATOM 215 HD12 ILE A 16 -2.429 -4.327 -3.761 1.00 0.00 H +ATOM 216 HD13 ILE A 16 -1.146 -3.132 -3.663 1.00 0.00 H +ATOM 217 N LYS A 17 -2.397 -5.645 -9.536 1.00 0.00 N +ATOM 218 CA LYS A 17 -3.066 -6.248 -10.664 1.00 0.00 C +ATOM 219 C LYS A 17 -2.158 -7.130 -11.496 1.00 0.00 C +ATOM 220 O LYS A 17 -2.564 -8.202 -11.887 1.00 0.00 O +ATOM 221 CB LYS A 17 -3.664 -5.110 -11.480 1.00 0.00 C +ATOM 222 CG LYS A 17 -4.926 -4.531 -10.866 1.00 0.00 C +ATOM 223 CD LYS A 17 -5.477 -3.401 -11.698 1.00 0.00 C +ATOM 224 CE LYS A 17 -6.591 -2.688 -10.963 1.00 0.00 C +ATOM 225 NZ LYS A 17 -6.102 -1.891 -9.877 1.00 0.00 N +ATOM 226 H LYS A 17 -2.379 -4.656 -9.511 1.00 0.00 H +ATOM 227 HA LYS A 17 -3.858 -6.885 -10.280 1.00 0.00 H +ATOM 228 HB2 LYS A 17 -2.925 -4.318 -11.594 1.00 0.00 H +ATOM 229 HB3 LYS A 17 -3.885 -5.494 -12.469 1.00 0.00 H +ATOM 230 HG2 LYS A 17 -5.681 -5.311 -10.771 1.00 0.00 H +ATOM 231 HG3 LYS A 17 -4.691 -4.204 -9.875 1.00 0.00 H +ATOM 232 HD2 LYS A 17 -4.683 -2.695 -11.942 1.00 0.00 H +ATOM 233 HD3 LYS A 17 -5.840 -3.810 -12.622 1.00 0.00 H +ATOM 234 HE2 LYS A 17 -7.155 -2.064 -11.656 1.00 0.00 H +ATOM 235 HE3 LYS A 17 -7.234 -3.420 -10.573 1.00 0.00 H +ATOM 236 HZ1 LYS A 17 -6.768 -1.366 -9.449 1.00 0.00 H +ATOM 237 HZ2 LYS A 17 -5.702 -2.389 -9.169 1.00 0.00 H +ATOM 238 HZ3 LYS A 17 -5.429 -1.275 -10.177 1.00 0.00 H +ATOM 239 N ALA A 18 -0.916 -6.718 -11.707 1.00 0.00 N +ATOM 240 CA ALA A 18 0.087 -7.484 -12.409 1.00 0.00 C +ATOM 241 C ALA A 18 0.809 -8.512 -11.564 1.00 0.00 C +ATOM 242 O ALA A 18 1.288 -9.484 -12.081 1.00 0.00 O +ATOM 243 CB ALA A 18 1.051 -6.503 -13.034 1.00 0.00 C +ATOM 244 H ALA A 18 -0.646 -5.806 -11.386 1.00 0.00 H +ATOM 245 HA ALA A 18 -0.367 -8.004 -13.237 1.00 0.00 H +ATOM 246 HB1 ALA A 18 0.516 -5.807 -13.627 1.00 0.00 H +ATOM 247 HB2 ALA A 18 1.557 -5.963 -12.274 1.00 0.00 H +ATOM 248 HB3 ALA A 18 1.767 -6.992 -13.642 1.00 0.00 H +ATOM 249 N GLY A 19 0.876 -8.323 -10.263 1.00 0.00 N +ATOM 250 CA GLY A 19 1.602 -9.072 -9.274 1.00 0.00 C +ATOM 251 C GLY A 19 0.945 -10.335 -8.777 1.00 0.00 C +ATOM 252 O GLY A 19 1.612 -11.223 -8.332 1.00 0.00 O +ATOM 253 H GLY A 19 0.479 -7.473 -9.958 1.00 0.00 H +ATOM 254 HA2 GLY A 19 2.564 -9.358 -9.651 1.00 0.00 H +ATOM 255 HA3 GLY A 19 1.775 -8.459 -8.413 1.00 0.00 H +ATOM 256 N GLY A 20 -0.364 -10.433 -8.839 1.00 0.00 N +ATOM 257 CA GLY A 20 -1.118 -11.575 -8.424 1.00 0.00 C +ATOM 258 C GLY A 20 -1.266 -11.716 -6.926 1.00 0.00 C +ATOM 259 O GLY A 20 -1.329 -12.809 -6.410 1.00 0.00 O +ATOM 260 H GLY A 20 -0.836 -9.654 -9.197 1.00 0.00 H +ATOM 261 HA2 GLY A 20 -2.076 -11.543 -8.869 1.00 0.00 H +ATOM 262 HA3 GLY A 20 -0.628 -12.448 -8.798 1.00 0.00 H +ATOM 263 N TYR A 21 -1.318 -10.614 -6.195 1.00 0.00 N +ATOM 264 CA TYR A 21 -1.507 -10.573 -4.787 1.00 0.00 C +ATOM 265 C TYR A 21 -2.699 -11.307 -4.292 1.00 0.00 C +ATOM 266 O TYR A 21 -2.619 -11.975 -3.321 1.00 0.00 O +ATOM 267 CB TYR A 21 -1.533 -9.123 -4.377 1.00 0.00 C +ATOM 268 CG TYR A 21 -0.217 -8.495 -4.006 1.00 0.00 C +ATOM 269 CD1 TYR A 21 0.441 -8.738 -2.810 1.00 0.00 C +ATOM 270 CD2 TYR A 21 0.271 -7.512 -4.854 1.00 0.00 C +ATOM 271 CE1 TYR A 21 1.527 -7.940 -2.446 1.00 0.00 C +ATOM 272 CE2 TYR A 21 1.365 -6.711 -4.519 1.00 0.00 C +ATOM 273 CZ TYR A 21 1.990 -6.928 -3.293 1.00 0.00 C +ATOM 274 OH TYR A 21 3.085 -6.194 -2.961 1.00 0.00 O +ATOM 275 H TYR A 21 -1.226 -9.753 -6.671 1.00 0.00 H +ATOM 276 HA TYR A 21 -0.657 -11.000 -4.332 1.00 0.00 H +ATOM 277 HB2 TYR A 21 -1.967 -8.549 -5.196 1.00 0.00 H +ATOM 278 HB3 TYR A 21 -2.183 -9.004 -3.532 1.00 0.00 H +ATOM 279 HD1 TYR A 21 0.105 -9.499 -2.139 1.00 0.00 H +ATOM 280 HD2 TYR A 21 -0.227 -7.354 -5.774 1.00 0.00 H +ATOM 281 HE1 TYR A 21 1.979 -8.033 -1.486 1.00 0.00 H +ATOM 282 HE2 TYR A 21 1.680 -5.955 -5.201 1.00 0.00 H +ATOM 283 HH TYR A 21 3.791 -6.459 -3.525 1.00 0.00 H +HETATM 284 N NH2 A 22 -3.823 -11.221 -4.919 1.00 0.00 N +HETATM 285 HN1 NH2 A 22 -4.642 -11.695 -4.656 1.00 0.00 H +HETATM 286 HN2 NH2 A 22 -3.844 -10.687 -5.732 1.00 0.00 H +TER 287 NH2 A 22 +HETATM 288 C ACE B 23 1.032 -15.030 -4.018 1.00 0.00 C +HETATM 289 O ACE B 23 1.868 -15.681 -3.466 1.00 0.00 O +HETATM 290 CH3 ACE B 23 0.212 -15.677 -5.082 1.00 0.00 C +HETATM 291 H1 ACE B 23 0.256 -15.824 -5.591 1.00 0.00 H +HETATM 292 H2 ACE B 23 -0.049 -16.126 -5.151 1.00 0.00 H +HETATM 293 H3 ACE B 23 -0.206 -15.547 -5.309 1.00 0.00 H +ATOM 294 N ALA B 24 0.749 -13.793 -3.701 1.00 0.00 N +ATOM 295 CA ALA B 24 1.289 -12.976 -2.661 1.00 0.00 C +ATOM 296 C ALA B 24 2.781 -12.769 -2.605 1.00 0.00 C +ATOM 297 O ALA B 24 3.217 -11.950 -1.809 1.00 0.00 O +ATOM 298 CB ALA B 24 0.754 -13.450 -1.351 1.00 0.00 C +ATOM 299 H ALA B 24 0.078 -13.385 -4.281 1.00 0.00 H +ATOM 300 HA ALA B 24 0.885 -12.009 -2.843 1.00 0.00 H +ATOM 301 HB1 ALA B 24 0.067 -13.902 -1.380 1.00 0.00 H +ATOM 302 HB2 ALA B 24 1.253 -13.903 -0.904 1.00 0.00 H +ATOM 303 HB3 ALA B 24 0.580 -12.873 -0.803 1.00 0.00 H +ATOM 304 N LYS B 25 3.596 -13.393 -3.447 1.00 0.00 N +ATOM 305 CA LYS B 25 5.015 -13.165 -3.566 1.00 0.00 C +ATOM 306 C LYS B 25 5.392 -11.834 -4.178 1.00 0.00 C +ATOM 307 O LYS B 25 6.520 -11.389 -4.031 1.00 0.00 O +ATOM 308 CB LYS B 25 5.686 -14.258 -4.369 1.00 0.00 C +ATOM 309 CG LYS B 25 5.645 -15.630 -3.787 1.00 0.00 C +ATOM 310 CD LYS B 25 6.365 -16.658 -4.611 1.00 0.00 C +ATOM 311 CE LYS B 25 7.015 -17.454 -3.964 1.00 0.00 C +ATOM 312 NZ LYS B 25 7.748 -18.410 -4.687 1.00 0.00 N +ATOM 313 H LYS B 25 3.172 -14.050 -4.066 1.00 0.00 H +ATOM 314 HA LYS B 25 5.430 -13.135 -2.570 1.00 0.00 H +ATOM 315 HB2 LYS B 25 5.227 -14.290 -5.358 1.00 0.00 H +ATOM 316 HB3 LYS B 25 6.713 -13.999 -4.504 1.00 0.00 H +ATOM 317 HG2 LYS B 25 6.058 -15.612 -2.778 1.00 0.00 H +ATOM 318 HG3 LYS B 25 4.650 -15.914 -3.737 1.00 0.00 H +ATOM 319 HD2 LYS B 25 5.620 -17.198 -5.196 1.00 0.00 H +ATOM 320 HD3 LYS B 25 6.937 -16.388 -5.172 1.00 0.00 H +ATOM 321 HE2 LYS B 25 7.744 -16.883 -3.388 1.00 0.00 H +ATOM 322 HE3 LYS B 25 6.463 -17.743 -3.350 1.00 0.00 H +ATOM 323 HZ1 LYS B 25 7.806 -18.633 -4.925 1.00 0.00 H +ATOM 324 HZ2 LYS B 25 8.096 -18.598 -4.936 1.00 0.00 H +ATOM 325 HZ3 LYS B 25 7.943 -18.750 -4.760 1.00 0.00 H +ATOM 326 N ALA B 26 4.429 -11.127 -4.761 1.00 0.00 N +ATOM 327 CA ALA B 26 4.482 -9.755 -5.195 1.00 0.00 C +ATOM 328 C ALA B 26 4.802 -8.776 -4.082 1.00 0.00 C +ATOM 329 O ALA B 26 4.956 -7.587 -4.319 1.00 0.00 O +ATOM 330 CB ALA B 26 3.127 -9.442 -5.799 1.00 0.00 C +ATOM 331 H ALA B 26 3.593 -11.662 -4.871 1.00 0.00 H +ATOM 332 HA ALA B 26 5.242 -9.676 -5.951 1.00 0.00 H +ATOM 333 HB1 ALA B 26 2.339 -9.654 -5.102 1.00 0.00 H +ATOM 334 HB2 ALA B 26 3.059 -8.429 -6.153 1.00 0.00 H +ATOM 335 HB3 ALA B 26 2.990 -10.063 -6.659 1.00 0.00 H +ATOM 336 N ALA B 27 4.897 -9.239 -2.842 1.00 0.00 N +ATOM 337 CA ALA B 27 5.036 -8.484 -1.626 1.00 0.00 C +ATOM 338 C ALA B 27 6.245 -7.571 -1.611 1.00 0.00 C +ATOM 339 O ALA B 27 6.155 -6.399 -1.951 1.00 0.00 O +ATOM 340 CB ALA B 27 4.899 -9.437 -0.449 1.00 0.00 C +ATOM 341 H ALA B 27 4.822 -10.232 -2.732 1.00 0.00 H +ATOM 342 HA ALA B 27 4.202 -7.795 -1.546 1.00 0.00 H +ATOM 343 HB1 ALA B 27 5.086 -8.904 0.460 1.00 0.00 H +ATOM 344 HB2 ALA B 27 3.884 -9.787 -0.402 1.00 0.00 H +ATOM 345 HB3 ALA B 27 5.546 -10.277 -0.562 1.00 0.00 H +ATOM 346 N ALA B 28 7.416 -8.088 -1.249 1.00 0.00 N +ATOM 347 CA ALA B 28 8.594 -7.267 -1.098 1.00 0.00 C +ATOM 348 C ALA B 28 9.190 -6.877 -2.432 1.00 0.00 C +ATOM 349 O ALA B 28 10.289 -6.367 -2.491 1.00 0.00 O +ATOM 350 CB ALA B 28 9.602 -7.937 -0.189 1.00 0.00 C +ATOM 351 H ALA B 28 7.422 -9.028 -0.899 1.00 0.00 H +ATOM 352 HA ALA B 28 8.239 -6.373 -0.617 1.00 0.00 H +ATOM 353 HB1 ALA B 28 9.116 -8.194 0.722 1.00 0.00 H +ATOM 354 HB2 ALA B 28 9.980 -8.808 -0.656 1.00 0.00 H +ATOM 355 HB3 ALA B 28 10.410 -7.265 0.037 1.00 0.00 H +ATOM 356 N ALA B 29 8.495 -7.058 -3.546 1.00 0.00 N +ATOM 357 CA ALA B 29 8.769 -6.472 -4.837 1.00 0.00 C +ATOM 358 C ALA B 29 7.895 -5.282 -5.170 1.00 0.00 C +ATOM 359 O ALA B 29 8.103 -4.669 -6.193 1.00 0.00 O +ATOM 360 CB ALA B 29 8.606 -7.554 -5.891 1.00 0.00 C +ATOM 361 H ALA B 29 7.651 -7.552 -3.421 1.00 0.00 H +ATOM 362 HA ALA B 29 9.773 -6.074 -4.855 1.00 0.00 H +ATOM 363 HB1 ALA B 29 8.857 -7.151 -6.846 1.00 0.00 H +ATOM 364 HB2 ALA B 29 9.244 -8.389 -5.690 1.00 0.00 H +ATOM 365 HB3 ALA B 29 7.588 -7.831 -5.933 1.00 0.00 H +ATOM 366 N ALA B 30 6.963 -4.907 -4.308 1.00 0.00 N +ATOM 367 CA ALA B 30 6.303 -3.628 -4.347 1.00 0.00 C +ATOM 368 C ALA B 30 6.254 -2.910 -3.015 1.00 0.00 C +ATOM 369 O ALA B 30 6.562 -1.735 -2.914 1.00 0.00 O +ATOM 370 CB ALA B 30 4.891 -3.795 -4.873 1.00 0.00 C +ATOM 371 H ALA B 30 6.781 -5.533 -3.565 1.00 0.00 H +ATOM 372 HA ALA B 30 6.853 -3.009 -5.036 1.00 0.00 H +ATOM 373 HB1 ALA B 30 4.869 -4.491 -5.697 1.00 0.00 H +ATOM 374 HB2 ALA B 30 4.256 -4.154 -4.092 1.00 0.00 H +ATOM 375 HB3 ALA B 30 4.507 -2.868 -5.249 1.00 0.00 H +ATOM 376 N ILE B 31 5.953 -3.629 -1.936 1.00 0.00 N +ATOM 377 CA ILE B 31 5.851 -3.094 -0.597 1.00 0.00 C +ATOM 378 C ILE B 31 7.189 -2.572 -0.106 1.00 0.00 C +ATOM 379 O ILE B 31 7.208 -1.615 0.658 1.00 0.00 O +ATOM 380 CB ILE B 31 5.331 -4.148 0.368 1.00 0.00 C +ATOM 381 CG1 ILE B 31 4.026 -4.821 -0.031 1.00 0.00 C +ATOM 382 CG2 ILE B 31 5.137 -3.572 1.761 1.00 0.00 C +ATOM 383 CD1 ILE B 31 2.956 -3.903 -0.473 1.00 0.00 C +ATOM 384 H ILE B 31 5.783 -4.605 -2.072 1.00 0.00 H +ATOM 385 HA ILE B 31 5.155 -2.265 -0.624 1.00 0.00 H +ATOM 386 HB ILE B 31 6.089 -4.913 0.491 1.00 0.00 H +ATOM 387 HG12 ILE B 31 4.232 -5.532 -0.832 1.00 0.00 H +ATOM 388 HG13 ILE B 31 3.653 -5.372 0.788 1.00 0.00 H +ATOM 389 HG21 ILE B 31 4.543 -2.688 1.699 1.00 0.00 H +ATOM 390 HG22 ILE B 31 4.701 -4.302 2.416 1.00 0.00 H +ATOM 391 HG23 ILE B 31 6.084 -3.338 2.179 1.00 0.00 H +ATOM 392 HD11 ILE B 31 2.040 -4.375 -0.661 1.00 0.00 H +ATOM 393 HD12 ILE B 31 2.807 -3.245 0.235 1.00 0.00 H +ATOM 394 HD13 ILE B 31 3.255 -3.491 -1.315 1.00 0.00 H +ATOM 395 N LYS B 32 8.315 -3.140 -0.523 1.00 0.00 N +ATOM 396 CA LYS B 32 9.627 -2.775 -0.032 1.00 0.00 C +ATOM 397 C LYS B 32 10.054 -1.406 -0.528 1.00 0.00 C +ATOM 398 O LYS B 32 10.542 -0.597 0.250 1.00 0.00 O +ATOM 399 CB LYS B 32 10.591 -3.888 -0.418 1.00 0.00 C +ATOM 400 CG LYS B 32 11.700 -4.174 0.560 1.00 0.00 C +ATOM 401 CD LYS B 32 12.819 -3.201 0.515 1.00 0.00 C +ATOM 402 CE LYS B 32 13.771 -3.476 1.627 1.00 0.00 C +ATOM 403 NZ LYS B 32 14.878 -2.586 1.639 1.00 0.00 N +ATOM 404 H LYS B 32 8.223 -3.843 -1.231 1.00 0.00 H +ATOM 405 HA LYS B 32 9.549 -2.697 1.046 1.00 0.00 H +ATOM 406 HB2 LYS B 32 10.010 -4.803 -0.537 1.00 0.00 H +ATOM 407 HB3 LYS B 32 11.009 -3.689 -1.394 1.00 0.00 H +ATOM 408 HG2 LYS B 32 11.286 -4.197 1.568 1.00 0.00 H +ATOM 409 HG3 LYS B 32 12.111 -5.140 0.357 1.00 0.00 H +ATOM 410 HD2 LYS B 32 13.337 -3.267 -0.441 1.00 0.00 H +ATOM 411 HD3 LYS B 32 12.418 -2.237 0.580 1.00 0.00 H +ATOM 412 HE2 LYS B 32 13.243 -3.417 2.578 1.00 0.00 H +ATOM 413 HE3 LYS B 32 14.154 -4.443 1.532 1.00 0.00 H +ATOM 414 HZ1 LYS B 32 15.477 -2.722 2.163 1.00 0.00 H +ATOM 415 HZ2 LYS B 32 15.251 -2.553 0.970 1.00 0.00 H +ATOM 416 HZ3 LYS B 32 14.732 -1.829 1.802 1.00 0.00 H +ATOM 417 N ALA B 33 9.737 -1.087 -1.780 1.00 0.00 N +ATOM 418 CA ALA B 33 9.798 0.265 -2.291 1.00 0.00 C +ATOM 419 C ALA B 33 8.792 1.171 -1.604 1.00 0.00 C +ATOM 420 O ALA B 33 9.166 2.241 -1.148 1.00 0.00 O +ATOM 421 CB ALA B 33 9.657 0.180 -3.801 1.00 0.00 C +ATOM 422 H ALA B 33 9.392 -1.826 -2.359 1.00 0.00 H +ATOM 423 HA ALA B 33 10.762 0.700 -2.071 1.00 0.00 H +ATOM 424 HB1 ALA B 33 10.513 -0.297 -4.203 1.00 0.00 H +ATOM 425 HB2 ALA B 33 8.779 -0.349 -4.061 1.00 0.00 H +ATOM 426 HB3 ALA B 33 9.619 1.143 -4.227 1.00 0.00 H +ATOM 427 N ILE B 34 7.546 0.728 -1.466 1.00 0.00 N +ATOM 428 CA ILE B 34 6.481 1.568 -0.970 1.00 0.00 C +ATOM 429 C ILE B 34 6.710 1.938 0.485 1.00 0.00 C +ATOM 430 O ILE B 34 6.697 3.128 0.779 1.00 0.00 O +ATOM 431 CB ILE B 34 5.096 1.015 -1.257 1.00 0.00 C +ATOM 432 CG1 ILE B 34 4.252 1.994 -2.041 1.00 0.00 C +ATOM 433 CG2 ILE B 34 4.352 0.440 -0.065 1.00 0.00 C +ATOM 434 CD1 ILE B 34 3.747 3.198 -1.305 1.00 0.00 C +ATOM 435 H ILE B 34 7.350 -0.239 -1.659 1.00 0.00 H +ATOM 436 HA ILE B 34 6.557 2.529 -1.464 1.00 0.00 H +ATOM 437 HB ILE B 34 5.211 0.188 -1.946 1.00 0.00 H +ATOM 438 HG12 ILE B 34 4.849 2.338 -2.886 1.00 0.00 H +ATOM 439 HG13 ILE B 34 3.395 1.542 -2.453 1.00 0.00 H +ATOM 440 HG21 ILE B 34 4.114 1.215 0.646 1.00 0.00 H +ATOM 441 HG22 ILE B 34 3.453 -0.027 -0.426 1.00 0.00 H +ATOM 442 HG23 ILE B 34 4.970 -0.291 0.432 1.00 0.00 H +ATOM 443 HD11 ILE B 34 3.760 3.269 -0.618 1.00 0.00 H +ATOM 444 HD12 ILE B 34 3.099 3.381 -1.374 1.00 0.00 H +ATOM 445 HD13 ILE B 34 3.984 3.842 -1.373 1.00 0.00 H +ATOM 446 N ALA B 35 7.085 1.026 1.381 1.00 0.00 N +ATOM 447 CA ALA B 35 7.311 1.310 2.776 1.00 0.00 C +ATOM 448 C ALA B 35 8.541 2.150 3.066 1.00 0.00 C +ATOM 449 O ALA B 35 8.758 2.540 4.202 1.00 0.00 O +ATOM 450 CB ALA B 35 7.163 0.039 3.595 1.00 0.00 C +ATOM 451 H ALA B 35 7.134 0.093 1.015 1.00 0.00 H +ATOM 452 HA ALA B 35 6.495 1.941 3.095 1.00 0.00 H +ATOM 453 HB1 ALA B 35 7.925 -0.673 3.345 1.00 0.00 H +ATOM 454 HB2 ALA B 35 7.159 0.281 4.642 1.00 0.00 H +ATOM 455 HB3 ALA B 35 6.211 -0.408 3.387 1.00 0.00 H +ATOM 456 N ALA B 36 9.304 2.512 2.044 1.00 0.00 N +ATOM 457 CA ALA B 36 10.329 3.527 2.033 1.00 0.00 C +ATOM 458 C ALA B 36 9.854 4.828 1.421 1.00 0.00 C +ATOM 459 O ALA B 36 10.115 5.893 1.952 1.00 0.00 O +ATOM 460 CB ALA B 36 11.555 2.952 1.369 1.00 0.00 C +ATOM 461 H ALA B 36 8.874 2.231 1.184 1.00 0.00 H +ATOM 462 HA ALA B 36 10.619 3.747 3.052 1.00 0.00 H +ATOM 463 HB1 ALA B 36 11.566 2.606 0.800 1.00 0.00 H +ATOM 464 HB2 ALA B 36 12.036 3.343 1.186 1.00 0.00 H +ATOM 465 HB3 ALA B 36 11.962 2.535 1.670 1.00 0.00 H +ATOM 466 N ILE B 37 9.096 4.752 0.333 1.00 0.00 N +ATOM 467 CA ILE B 37 8.394 5.840 -0.309 1.00 0.00 C +ATOM 468 C ILE B 37 7.326 6.439 0.588 1.00 0.00 C +ATOM 469 O ILE B 37 7.073 7.631 0.514 1.00 0.00 O +ATOM 470 CB ILE B 37 7.837 5.391 -1.647 1.00 0.00 C +ATOM 471 CG1 ILE B 37 8.918 5.038 -2.650 1.00 0.00 C +ATOM 472 CG2 ILE B 37 6.917 6.412 -2.289 1.00 0.00 C +ATOM 473 CD1 ILE B 37 8.455 4.080 -3.722 1.00 0.00 C +ATOM 474 H ILE B 37 8.913 3.826 -0.013 1.00 0.00 H +ATOM 475 HA ILE B 37 9.109 6.617 -0.527 1.00 0.00 H +ATOM 476 HB ILE B 37 7.257 4.507 -1.449 1.00 0.00 H +ATOM 477 HG12 ILE B 37 9.288 5.952 -3.113 1.00 0.00 H +ATOM 478 HG13 ILE B 37 9.745 4.562 -2.155 1.00 0.00 H +ATOM 479 HG21 ILE B 37 7.372 7.349 -2.353 1.00 0.00 H +ATOM 480 HG22 ILE B 37 6.662 6.098 -3.257 1.00 0.00 H +ATOM 481 HG23 ILE B 37 6.013 6.551 -1.778 1.00 0.00 H +ATOM 482 HD11 ILE B 37 7.890 4.556 -4.420 1.00 0.00 H +ATOM 483 HD12 ILE B 37 9.250 3.678 -4.209 1.00 0.00 H +ATOM 484 HD13 ILE B 37 7.919 3.291 -3.373 1.00 0.00 H +ATOM 485 N ILE B 38 6.784 5.670 1.522 1.00 0.00 N +ATOM 486 CA ILE B 38 5.991 6.117 2.645 1.00 0.00 C +ATOM 487 C ILE B 38 6.741 7.182 3.420 1.00 0.00 C +ATOM 488 O ILE B 38 6.312 8.321 3.534 1.00 0.00 O +ATOM 489 CB ILE B 38 5.595 4.960 3.543 1.00 0.00 C +ATOM 490 CG1 ILE B 38 4.635 3.998 2.875 1.00 0.00 C +ATOM 491 CG2 ILE B 38 4.924 5.455 4.817 1.00 0.00 C +ATOM 492 CD1 ILE B 38 3.181 4.144 2.831 1.00 0.00 C +ATOM 493 H ILE B 38 6.972 4.696 1.416 1.00 0.00 H +ATOM 494 HA ILE B 38 5.070 6.547 2.268 1.00 0.00 H +ATOM 495 HB ILE B 38 6.499 4.403 3.767 1.00 0.00 H +ATOM 496 HG12 ILE B 38 4.964 3.929 1.838 1.00 0.00 H +ATOM 497 HG13 ILE B 38 4.739 3.078 3.283 1.00 0.00 H +ATOM 498 HG21 ILE B 38 4.170 6.199 4.581 1.00 0.00 H +ATOM 499 HG22 ILE B 38 4.430 4.643 5.339 1.00 0.00 H +ATOM 500 HG23 ILE B 38 5.649 5.873 5.498 1.00 0.00 H +ATOM 501 HD11 ILE B 38 2.975 4.997 2.411 1.00 0.00 H +ATOM 502 HD12 ILE B 38 2.735 3.376 2.329 1.00 0.00 H +ATOM 503 HD13 ILE B 38 2.813 4.152 3.712 1.00 0.00 H +ATOM 504 N LYS B 39 7.866 6.771 3.989 1.00 0.00 N +ATOM 505 CA LYS B 39 8.745 7.546 4.830 1.00 0.00 C +ATOM 506 C LYS B 39 9.321 8.766 4.141 1.00 0.00 C +ATOM 507 O LYS B 39 9.340 9.826 4.712 1.00 0.00 O +ATOM 508 CB LYS B 39 9.845 6.652 5.371 1.00 0.00 C +ATOM 509 CG LYS B 39 9.356 5.577 6.316 1.00 0.00 C +ATOM 510 CD LYS B 39 10.428 4.673 6.807 1.00 0.00 C +ATOM 511 CE LYS B 39 9.972 3.530 7.674 1.00 0.00 C +ATOM 512 NZ LYS B 39 9.401 2.459 6.952 1.00 0.00 N +ATOM 513 H LYS B 39 8.075 5.807 3.823 1.00 0.00 H +ATOM 514 HA LYS B 39 8.173 7.949 5.659 1.00 0.00 H +ATOM 515 HB2 LYS B 39 10.370 6.185 4.537 1.00 0.00 H +ATOM 516 HB3 LYS B 39 10.554 7.266 5.903 1.00 0.00 H +ATOM 517 HG2 LYS B 39 8.865 6.049 7.167 1.00 0.00 H +ATOM 518 HG3 LYS B 39 8.633 4.967 5.825 1.00 0.00 H +ATOM 519 HD2 LYS B 39 10.967 4.267 5.951 1.00 0.00 H +ATOM 520 HD3 LYS B 39 11.100 5.275 7.359 1.00 0.00 H +ATOM 521 HE2 LYS B 39 10.823 3.159 8.245 1.00 0.00 H +ATOM 522 HE3 LYS B 39 9.281 3.861 8.349 1.00 0.00 H +ATOM 523 HZ1 LYS B 39 9.146 2.339 6.750 1.00 0.00 H +ATOM 524 HZ2 LYS B 39 9.389 2.160 6.682 1.00 0.00 H +ATOM 525 HZ3 LYS B 39 9.259 2.093 6.872 1.00 0.00 H +ATOM 526 N ALA B 40 9.743 8.655 2.894 1.00 0.00 N +ATOM 527 CA ALA B 40 10.360 9.704 2.117 1.00 0.00 C +ATOM 528 C ALA B 40 9.354 10.628 1.463 1.00 0.00 C +ATOM 529 O ALA B 40 9.601 11.813 1.344 1.00 0.00 O +ATOM 530 CB ALA B 40 11.277 9.093 1.076 1.00 0.00 C +ATOM 531 H ALA B 40 9.727 7.748 2.487 1.00 0.00 H +ATOM 532 HA ALA B 40 10.929 10.304 2.820 1.00 0.00 H +ATOM 533 HB1 ALA B 40 11.796 9.866 0.560 1.00 0.00 H +ATOM 534 HB2 ALA B 40 11.975 8.444 1.567 1.00 0.00 H +ATOM 535 HB3 ALA B 40 10.704 8.531 0.366 1.00 0.00 H +ATOM 536 N GLY B 41 8.188 10.113 1.084 1.00 0.00 N +ATOM 537 CA GLY B 41 7.056 10.820 0.531 1.00 0.00 C +ATOM 538 C GLY B 41 6.424 11.775 1.519 1.00 0.00 C +ATOM 539 O GLY B 41 5.874 12.764 1.114 1.00 0.00 O +ATOM 540 H GLY B 41 8.099 9.124 1.154 1.00 0.00 H +ATOM 541 HA2 GLY B 41 7.317 11.371 -0.358 1.00 0.00 H +ATOM 542 HA3 GLY B 41 6.302 10.096 0.274 1.00 0.00 H +ATOM 543 N GLY B 42 6.471 11.501 2.808 1.00 0.00 N +ATOM 544 CA GLY B 42 5.851 12.276 3.842 1.00 0.00 C +ATOM 545 C GLY B 42 4.349 12.109 3.859 1.00 0.00 C +ATOM 546 O GLY B 42 3.622 13.066 3.849 1.00 0.00 O +ATOM 547 H GLY B 42 6.913 10.664 3.082 1.00 0.00 H +ATOM 548 HA2 GLY B 42 6.224 11.993 4.803 1.00 0.00 H +ATOM 549 HA3 GLY B 42 6.055 13.310 3.679 1.00 0.00 H +ATOM 550 N TYR B 43 3.873 10.882 3.804 1.00 0.00 N +ATOM 551 CA TYR B 43 2.520 10.497 3.691 1.00 0.00 C +ATOM 552 C TYR B 43 1.593 11.048 4.683 1.00 0.00 C +ATOM 553 O TYR B 43 0.531 11.342 4.360 1.00 0.00 O +ATOM 554 CB TYR B 43 2.442 8.985 3.676 1.00 0.00 C +ATOM 555 CG TYR B 43 2.235 8.364 2.324 1.00 0.00 C +ATOM 556 CD1 TYR B 43 3.332 8.126 1.501 1.00 0.00 C +ATOM 557 CD2 TYR B 43 0.954 8.004 1.915 1.00 0.00 C +ATOM 558 CE1 TYR B 43 3.180 7.470 0.283 1.00 0.00 C +ATOM 559 CE2 TYR B 43 0.775 7.383 0.681 1.00 0.00 C +ATOM 560 CZ TYR B 43 1.886 7.115 -0.133 1.00 0.00 C +ATOM 561 OH TYR B 43 1.718 6.627 -1.390 1.00 0.00 O +ATOM 562 H TYR B 43 4.537 10.152 3.777 1.00 0.00 H +ATOM 563 HA TYR B 43 2.194 10.844 2.758 1.00 0.00 H +ATOM 564 HB2 TYR B 43 3.371 8.596 4.092 1.00 0.00 H +ATOM 565 HB3 TYR B 43 1.653 8.636 4.331 1.00 0.00 H +ATOM 566 HD1 TYR B 43 4.314 8.424 1.810 1.00 0.00 H +ATOM 567 HD2 TYR B 43 0.118 8.244 2.537 1.00 0.00 H +ATOM 568 HE1 TYR B 43 4.038 7.268 -0.325 1.00 0.00 H +ATOM 569 HE2 TYR B 43 -0.213 7.133 0.354 1.00 0.00 H +ATOM 570 HH TYR B 43 2.040 7.262 -2.008 1.00 0.00 H +HETATM 571 N NH2 B 44 1.977 11.261 5.873 1.00 0.00 N +HETATM 572 HN1 NH2 B 44 1.371 11.607 6.519 1.00 0.00 H +HETATM 573 HN2 NH2 B 44 2.842 11.000 6.103 1.00 0.00 H +TER 574 NH2 B 44 +HETATM 575 C ACE C 45 -7.875 11.093 -3.346 1.00 0.00 C +HETATM 576 O ACE C 45 -8.078 10.202 -2.542 1.00 0.00 O +HETATM 577 CH3 ACE C 45 -8.943 11.444 -4.337 1.00 0.00 C +HETATM 578 H1 ACE C 45 -9.435 11.138 -4.377 1.00 0.00 H +HETATM 579 H2 ACE C 45 -9.228 11.989 -4.350 1.00 0.00 H +HETATM 580 H3 ACE C 45 -8.891 11.444 -4.984 1.00 0.00 H +ATOM 581 N ALA C 46 -6.741 11.779 -3.397 1.00 0.00 N +ATOM 582 CA ALA C 46 -5.551 11.543 -2.623 1.00 0.00 C +ATOM 583 C ALA C 46 -5.754 11.519 -1.126 1.00 0.00 C +ATOM 584 O ALA C 46 -5.032 10.814 -0.451 1.00 0.00 O +ATOM 585 CB ALA C 46 -4.536 12.582 -3.003 1.00 0.00 C +ATOM 586 H ALA C 46 -6.745 12.518 -4.071 1.00 0.00 H +ATOM 587 HA ALA C 46 -5.164 10.582 -2.902 1.00 0.00 H +ATOM 588 HB1 ALA C 46 -3.658 12.356 -2.457 1.00 0.00 H +ATOM 589 HB2 ALA C 46 -4.338 12.526 -4.036 1.00 0.00 H +ATOM 590 HB3 ALA C 46 -4.892 13.562 -2.813 1.00 0.00 H +ATOM 591 N LYS C 47 -6.745 12.219 -0.592 1.00 0.00 N +ATOM 592 CA LYS C 47 -7.135 12.209 0.798 1.00 0.00 C +ATOM 593 C LYS C 47 -7.548 10.853 1.335 1.00 0.00 C +ATOM 594 O LYS C 47 -7.567 10.698 2.544 1.00 0.00 O +ATOM 595 CB LYS C 47 -8.260 13.181 1.064 1.00 0.00 C +ATOM 596 CG LYS C 47 -7.875 14.621 0.883 1.00 0.00 C +ATOM 597 CD LYS C 47 -8.982 15.574 1.253 1.00 0.00 C +ATOM 598 CE LYS C 47 -8.891 16.768 0.851 1.00 0.00 C +ATOM 599 NZ LYS C 47 -9.843 17.728 1.221 1.00 0.00 N +ATOM 600 H LYS C 47 -7.253 12.741 -1.249 1.00 0.00 H +ATOM 601 HA LYS C 47 -6.283 12.549 1.375 1.00 0.00 H +ATOM 602 HB2 LYS C 47 -9.109 12.948 0.422 1.00 0.00 H +ATOM 603 HB3 LYS C 47 -8.548 13.035 2.085 1.00 0.00 H +ATOM 604 HG2 LYS C 47 -6.994 14.844 1.486 1.00 0.00 H +ATOM 605 HG3 LYS C 47 -7.604 14.740 -0.134 1.00 0.00 H +ATOM 606 HD2 LYS C 47 -9.918 15.159 0.878 1.00 0.00 H +ATOM 607 HD3 LYS C 47 -9.057 15.643 2.104 1.00 0.00 H +ATOM 608 HE2 LYS C 47 -7.926 17.138 1.198 1.00 0.00 H +ATOM 609 HE3 LYS C 47 -8.838 16.752 0.050 1.00 0.00 H +ATOM 610 HZ1 LYS C 47 -10.250 17.740 1.132 1.00 0.00 H +ATOM 611 HZ2 LYS C 47 -10.030 17.896 1.613 1.00 0.00 H +ATOM 612 HZ3 LYS C 47 -9.946 18.241 1.171 1.00 0.00 H +ATOM 613 N ALA C 48 -7.769 9.856 0.485 1.00 0.00 N +ATOM 614 CA ALA C 48 -7.814 8.454 0.825 1.00 0.00 C +ATOM 615 C ALA C 48 -6.597 7.931 1.562 1.00 0.00 C +ATOM 616 O ALA C 48 -6.577 6.805 2.038 1.00 0.00 O +ATOM 617 CB ALA C 48 -7.975 7.709 -0.482 1.00 0.00 C +ATOM 618 H ALA C 48 -7.757 10.081 -0.490 1.00 0.00 H +ATOM 619 HA ALA C 48 -8.682 8.305 1.448 1.00 0.00 H +ATOM 620 HB1 ALA C 48 -8.888 8.037 -0.958 1.00 0.00 H +ATOM 621 HB2 ALA C 48 -7.172 7.904 -1.164 1.00 0.00 H +ATOM 622 HB3 ALA C 48 -8.022 6.651 -0.289 1.00 0.00 H +ATOM 623 N ALA C 49 -5.534 8.724 1.670 1.00 0.00 N +ATOM 624 CA ALA C 49 -4.228 8.436 2.207 1.00 0.00 C +ATOM 625 C ALA C 49 -4.289 7.902 3.624 1.00 0.00 C +ATOM 626 O ALA C 49 -4.377 6.695 3.810 1.00 0.00 O +ATOM 627 CB ALA C 49 -3.338 9.637 1.949 1.00 0.00 C +ATOM 628 H ALA C 49 -5.694 9.675 1.410 1.00 0.00 H +ATOM 629 HA ALA C 49 -3.774 7.640 1.633 1.00 0.00 H +ATOM 630 HB1 ALA C 49 -3.237 9.764 0.890 1.00 0.00 H +ATOM 631 HB2 ALA C 49 -3.813 10.529 2.300 1.00 0.00 H +ATOM 632 HB3 ALA C 49 -2.390 9.523 2.411 1.00 0.00 H +ATOM 633 N ALA C 50 -4.299 8.758 4.644 1.00 0.00 N +ATOM 634 CA ALA C 50 -4.198 8.263 5.997 1.00 0.00 C +ATOM 635 C ALA C 50 -5.310 7.310 6.397 1.00 0.00 C +ATOM 636 O ALA C 50 -5.112 6.368 7.148 1.00 0.00 O +ATOM 637 CB ALA C 50 -4.086 9.444 6.945 1.00 0.00 C +ATOM 638 H ALA C 50 -4.132 9.728 4.460 1.00 0.00 H +ATOM 639 HA ALA C 50 -3.276 7.695 6.006 1.00 0.00 H +ATOM 640 HB1 ALA C 50 -3.199 10.010 6.710 1.00 0.00 H +ATOM 641 HB2 ALA C 50 -4.946 10.083 6.893 1.00 0.00 H +ATOM 642 HB3 ALA C 50 -4.002 9.058 7.949 1.00 0.00 H +ATOM 643 N ALA C 51 -6.486 7.488 5.818 1.00 0.00 N +ATOM 644 CA ALA C 51 -7.621 6.611 5.986 1.00 0.00 C +ATOM 645 C ALA C 51 -7.411 5.189 5.523 1.00 0.00 C +ATOM 646 O ALA C 51 -8.175 4.342 5.861 1.00 0.00 O +ATOM 647 CB ALA C 51 -8.824 7.248 5.326 1.00 0.00 C +ATOM 648 H ALA C 51 -6.531 8.302 5.233 1.00 0.00 H +ATOM 649 HA ALA C 51 -7.795 6.528 7.052 1.00 0.00 H +ATOM 650 HB1 ALA C 51 -9.011 8.162 5.734 1.00 0.00 H +ATOM 651 HB2 ALA C 51 -8.661 7.377 4.324 1.00 0.00 H +ATOM 652 HB3 ALA C 51 -9.662 6.655 5.458 1.00 0.00 H +ATOM 653 N ALA C 52 -6.374 4.876 4.781 1.00 0.00 N +ATOM 654 CA ALA C 52 -5.794 3.564 4.640 1.00 0.00 C +ATOM 655 C ALA C 52 -4.445 3.501 5.329 1.00 0.00 C +ATOM 656 O ALA C 52 -4.207 2.714 6.226 1.00 0.00 O +ATOM 657 CB ALA C 52 -5.665 3.216 3.175 1.00 0.00 C +ATOM 658 H ALA C 52 -5.840 5.604 4.395 1.00 0.00 H +ATOM 659 HA ALA C 52 -6.422 2.834 5.129 1.00 0.00 H +ATOM 660 HB1 ALA C 52 -5.338 2.797 2.904 1.00 0.00 H +ATOM 661 HB2 ALA C 52 -6.082 3.079 2.826 1.00 0.00 H +ATOM 662 HB3 ALA C 52 -5.483 3.555 2.689 1.00 0.00 H +ATOM 663 N ILE C 53 -3.513 4.331 4.866 1.00 0.00 N +ATOM 664 CA ILE C 53 -2.090 4.263 5.103 1.00 0.00 C +ATOM 665 C ILE C 53 -1.697 4.375 6.565 1.00 0.00 C +ATOM 666 O ILE C 53 -0.683 3.812 6.957 1.00 0.00 O +ATOM 667 CB ILE C 53 -1.343 5.311 4.295 1.00 0.00 C +ATOM 668 CG1 ILE C 53 -1.647 5.304 2.808 1.00 0.00 C +ATOM 669 CG2 ILE C 53 0.157 5.252 4.461 1.00 0.00 C +ATOM 670 CD1 ILE C 53 -1.473 3.989 2.113 1.00 0.00 C +ATOM 671 H ILE C 53 -3.883 4.959 4.179 1.00 0.00 H +ATOM 672 HA ILE C 53 -1.748 3.297 4.757 1.00 0.00 H +ATOM 673 HB ILE C 53 -1.633 6.268 4.695 1.00 0.00 H +ATOM 674 HG12 ILE C 53 -2.676 5.635 2.669 1.00 0.00 H +ATOM 675 HG13 ILE C 53 -1.027 6.007 2.303 1.00 0.00 H +ATOM 676 HG21 ILE C 53 0.454 5.618 5.426 1.00 0.00 H +ATOM 677 HG22 ILE C 53 0.475 4.235 4.337 1.00 0.00 H +ATOM 678 HG23 ILE C 53 0.632 5.918 3.750 1.00 0.00 H +ATOM 679 HD11 ILE C 53 -2.046 3.275 2.571 1.00 0.00 H +ATOM 680 HD12 ILE C 53 -1.749 4.051 1.090 1.00 0.00 H +ATOM 681 HD13 ILE C 53 -0.497 3.728 2.115 1.00 0.00 H +ATOM 682 N LYS C 54 -2.498 5.049 7.388 1.00 0.00 N +ATOM 683 CA LYS C 54 -2.189 5.230 8.788 1.00 0.00 C +ATOM 684 C LYS C 54 -2.413 3.952 9.573 1.00 0.00 C +ATOM 685 O LYS C 54 -1.532 3.572 10.316 1.00 0.00 O +ATOM 686 CB LYS C 54 -3.033 6.380 9.309 1.00 0.00 C +ATOM 687 CG LYS C 54 -2.384 7.209 10.390 1.00 0.00 C +ATOM 688 CD LYS C 54 -2.326 6.669 11.764 1.00 0.00 C +ATOM 689 CE LYS C 54 -3.631 6.483 12.347 1.00 0.00 C +ATOM 690 NZ LYS C 54 -3.533 6.156 13.672 1.00 0.00 N +ATOM 691 H LYS C 54 -3.330 5.426 6.980 1.00 0.00 H +ATOM 692 HA LYS C 54 -1.131 5.446 8.878 1.00 0.00 H +ATOM 693 HB2 LYS C 54 -3.249 7.042 8.471 1.00 0.00 H +ATOM 694 HB3 LYS C 54 -3.996 6.010 9.619 1.00 0.00 H +ATOM 695 HG2 LYS C 54 -1.361 7.419 10.076 1.00 0.00 H +ATOM 696 HG3 LYS C 54 -2.890 8.135 10.429 1.00 0.00 H +ATOM 697 HD2 LYS C 54 -1.786 5.722 11.759 1.00 0.00 H +ATOM 698 HD3 LYS C 54 -1.798 7.348 12.397 1.00 0.00 H +ATOM 699 HE2 LYS C 54 -4.204 7.405 12.247 1.00 0.00 H +ATOM 700 HE3 LYS C 54 -4.171 5.756 11.828 1.00 0.00 H +ATOM 701 HZ1 LYS C 54 -4.149 5.880 14.084 1.00 0.00 H +ATOM 702 HZ2 LYS C 54 -3.074 5.617 13.768 1.00 0.00 H +ATOM 703 HZ3 LYS C 54 -3.290 6.682 14.171 1.00 0.00 H +ATOM 704 N ALA C 55 -3.485 3.213 9.300 1.00 0.00 N +ATOM 705 CA ALA C 55 -3.631 1.831 9.692 1.00 0.00 C +ATOM 706 C ALA C 55 -2.574 0.946 9.057 1.00 0.00 C +ATOM 707 O ALA C 55 -1.981 0.135 9.755 1.00 0.00 O +ATOM 708 CB ALA C 55 -5.032 1.332 9.391 1.00 0.00 C +ATOM 709 H ALA C 55 -4.130 3.534 8.620 1.00 0.00 H +ATOM 710 HA ALA C 55 -3.487 1.762 10.767 1.00 0.00 H +ATOM 711 HB1 ALA C 55 -5.248 1.386 8.342 1.00 0.00 H +ATOM 712 HB2 ALA C 55 -5.137 0.305 9.709 1.00 0.00 H +ATOM 713 HB3 ALA C 55 -5.776 1.906 9.915 1.00 0.00 H +ATOM 714 N ILE C 56 -2.300 1.092 7.763 1.00 0.00 N +ATOM 715 CA ILE C 56 -1.570 0.110 6.998 1.00 0.00 C +ATOM 716 C ILE C 56 -0.085 0.214 7.286 1.00 0.00 C +ATOM 717 O ILE C 56 0.528 -0.825 7.499 1.00 0.00 O +ATOM 718 CB ILE C 56 -1.893 0.218 5.522 1.00 0.00 C +ATOM 719 CG1 ILE C 56 -3.293 -0.257 5.213 1.00 0.00 C +ATOM 720 CG2 ILE C 56 -0.907 -0.476 4.618 1.00 0.00 C +ATOM 721 CD1 ILE C 56 -3.553 -1.734 5.285 1.00 0.00 C +ATOM 722 H ILE C 56 -2.693 1.880 7.296 1.00 0.00 H +ATOM 723 HA ILE C 56 -1.833 -0.894 7.315 1.00 0.00 H +ATOM 724 HB ILE C 56 -1.845 1.268 5.296 1.00 0.00 H +ATOM 725 HG12 ILE C 56 -3.976 0.242 5.900 1.00 0.00 H +ATOM 726 HG13 ILE C 56 -3.558 0.055 4.221 1.00 0.00 H +ATOM 727 HG21 ILE C 56 0.048 0.007 4.667 1.00 0.00 H +ATOM 728 HG22 ILE C 56 -0.799 -1.503 4.914 1.00 0.00 H +ATOM 729 HG23 ILE C 56 -1.246 -0.423 3.597 1.00 0.00 H +ATOM 730 HD11 ILE C 56 -2.994 -2.221 4.533 1.00 0.00 H +ATOM 731 HD12 ILE C 56 -3.282 -2.089 6.236 1.00 0.00 H +ATOM 732 HD13 ILE C 56 -4.594 -1.902 5.137 1.00 0.00 H +ATOM 733 N ALA C 57 0.498 1.396 7.481 1.00 0.00 N +ATOM 734 CA ALA C 57 1.900 1.443 7.826 1.00 0.00 C +ATOM 735 C ALA C 57 2.205 0.795 9.165 1.00 0.00 C +ATOM 736 O ALA C 57 3.285 0.300 9.395 1.00 0.00 O +ATOM 737 CB ALA C 57 2.323 2.896 7.789 1.00 0.00 C +ATOM 738 H ALA C 57 -0.064 2.225 7.383 1.00 0.00 H +ATOM 739 HA ALA C 57 2.461 0.904 7.068 1.00 0.00 H +ATOM 740 HB1 ALA C 57 3.364 2.975 7.997 1.00 0.00 H +ATOM 741 HB2 ALA C 57 2.120 3.297 6.823 1.00 0.00 H +ATOM 742 HB3 ALA C 57 1.771 3.443 8.502 1.00 0.00 H +ATOM 743 N ALA C 58 1.215 0.680 10.044 1.00 0.00 N +ATOM 744 CA ALA C 58 1.281 0.014 11.325 1.00 0.00 C +ATOM 745 C ALA C 58 1.044 -1.482 11.218 1.00 0.00 C +ATOM 746 O ALA C 58 1.770 -2.276 11.792 1.00 0.00 O +ATOM 747 CB ALA C 58 0.324 0.711 12.278 1.00 0.00 C +ATOM 748 H ALA C 58 0.333 0.955 9.666 1.00 0.00 H +ATOM 749 HA ALA C 58 2.286 0.178 11.694 1.00 0.00 H +ATOM 750 HB1 ALA C 58 0.459 0.282 13.248 1.00 0.00 H +ATOM 751 HB2 ALA C 58 0.512 1.767 12.309 1.00 0.00 H +ATOM 752 HB3 ALA C 58 -0.691 0.574 11.961 1.00 0.00 H +ATOM 753 N ILE C 59 0.089 -1.850 10.368 1.00 0.00 N +ATOM 754 CA ILE C 59 -0.200 -3.210 9.975 1.00 0.00 C +ATOM 755 C ILE C 59 0.962 -3.847 9.236 1.00 0.00 C +ATOM 756 O ILE C 59 1.192 -5.034 9.421 1.00 0.00 O +ATOM 757 CB ILE C 59 -1.496 -3.262 9.181 1.00 0.00 C +ATOM 758 CG1 ILE C 59 -2.703 -3.021 10.069 1.00 0.00 C +ATOM 759 CG2 ILE C 59 -1.668 -4.521 8.353 1.00 0.00 C +ATOM 760 CD1 ILE C 59 -3.926 -2.549 9.303 1.00 0.00 C +ATOM 761 H ILE C 59 -0.377 -1.100 9.902 1.00 0.00 H +ATOM 762 HA ILE C 59 -0.367 -3.772 10.882 1.00 0.00 H +ATOM 763 HB ILE C 59 -1.461 -2.450 8.468 1.00 0.00 H +ATOM 764 HG12 ILE C 59 -2.941 -3.936 10.611 1.00 0.00 H +ATOM 765 HG13 ILE C 59 -2.464 -2.261 10.788 1.00 0.00 H +ATOM 766 HG21 ILE C 59 -1.709 -5.381 8.954 1.00 0.00 H +ATOM 767 HG22 ILE C 59 -2.538 -4.457 7.764 1.00 0.00 H +ATOM 768 HG23 ILE C 59 -0.886 -4.616 7.638 1.00 0.00 H +ATOM 769 HD11 ILE C 59 -4.316 -3.314 8.673 1.00 0.00 H +ATOM 770 HD12 ILE C 59 -4.684 -2.294 10.008 1.00 0.00 H +ATOM 771 HD13 ILE C 59 -3.713 -1.675 8.733 1.00 0.00 H +ATOM 772 N ILE C 60 1.740 -3.077 8.481 1.00 0.00 N +ATOM 773 CA ILE C 60 2.936 -3.520 7.804 1.00 0.00 C +ATOM 774 C ILE C 60 4.009 -3.927 8.796 1.00 0.00 C +ATOM 775 O ILE C 60 4.546 -5.022 8.737 1.00 0.00 O +ATOM 776 CB ILE C 60 3.413 -2.427 6.857 1.00 0.00 C +ATOM 777 CG1 ILE C 60 2.502 -2.506 5.642 1.00 0.00 C +ATOM 778 CG2 ILE C 60 4.857 -2.552 6.406 1.00 0.00 C +ATOM 779 CD1 ILE C 60 2.878 -1.646 4.448 1.00 0.00 C +ATOM 780 H ILE C 60 1.413 -2.149 8.286 1.00 0.00 H +ATOM 781 HA ILE C 60 2.678 -4.409 7.245 1.00 0.00 H +ATOM 782 HB ILE C 60 3.322 -1.491 7.392 1.00 0.00 H +ATOM 783 HG12 ILE C 60 2.491 -3.543 5.309 1.00 0.00 H +ATOM 784 HG13 ILE C 60 1.484 -2.291 5.934 1.00 0.00 H +ATOM 785 HG21 ILE C 60 5.125 -1.689 5.814 1.00 0.00 H +ATOM 786 HG22 ILE C 60 5.532 -2.564 7.238 1.00 0.00 H +ATOM 787 HG23 ILE C 60 4.993 -3.447 5.830 1.00 0.00 H +ATOM 788 HD11 ILE C 60 3.087 -0.647 4.783 1.00 0.00 H +ATOM 789 HD12 ILE C 60 3.734 -2.078 3.964 1.00 0.00 H +ATOM 790 HD13 ILE C 60 2.067 -1.681 3.747 1.00 0.00 H +ATOM 791 N LYS C 61 4.287 -3.044 9.751 1.00 0.00 N +ATOM 792 CA LYS C 61 5.185 -3.257 10.855 1.00 0.00 C +ATOM 793 C LYS C 61 4.814 -4.478 11.669 1.00 0.00 C +ATOM 794 O LYS C 61 5.655 -5.271 12.003 1.00 0.00 O +ATOM 795 CB LYS C 61 5.234 -1.999 11.689 1.00 0.00 C +ATOM 796 CG LYS C 61 6.141 -1.122 11.446 1.00 0.00 C +ATOM 797 CD LYS C 61 6.088 0.181 12.115 1.00 0.00 C +ATOM 798 CE LYS C 61 6.269 0.253 13.498 1.00 0.00 C +ATOM 799 NZ LYS C 61 6.396 1.521 14.049 1.00 0.00 N +ATOM 800 H LYS C 61 3.827 -2.177 9.632 1.00 0.00 H +ATOM 801 HA LYS C 61 6.174 -3.460 10.489 1.00 0.00 H +ATOM 802 HB2 LYS C 61 4.272 -1.503 11.561 1.00 0.00 H +ATOM 803 HB3 LYS C 61 5.293 -2.152 12.587 1.00 0.00 H +ATOM 804 HG2 LYS C 61 7.103 -1.564 11.707 1.00 0.00 H +ATOM 805 HG3 LYS C 61 6.125 -1.099 10.537 1.00 0.00 H +ATOM 806 HD2 LYS C 61 6.840 0.821 11.655 1.00 0.00 H +ATOM 807 HD3 LYS C 61 5.247 0.545 11.908 1.00 0.00 H +ATOM 808 HE2 LYS C 61 5.430 -0.252 13.978 1.00 0.00 H +ATOM 809 HE3 LYS C 61 7.035 -0.194 13.735 1.00 0.00 H +ATOM 810 HZ1 LYS C 61 7.064 1.941 13.759 1.00 0.00 H +ATOM 811 HZ2 LYS C 61 6.486 1.570 14.941 1.00 0.00 H +ATOM 812 HZ3 LYS C 61 5.718 1.972 13.876 1.00 0.00 H +ATOM 813 N ALA C 62 3.528 -4.688 11.904 1.00 0.00 N +ATOM 814 CA ALA C 62 2.996 -5.855 12.571 1.00 0.00 C +ATOM 815 C ALA C 62 3.038 -7.095 11.703 1.00 0.00 C +ATOM 816 O ALA C 62 3.131 -8.197 12.195 1.00 0.00 O +ATOM 817 CB ALA C 62 1.591 -5.535 13.049 1.00 0.00 C +ATOM 818 H ALA C 62 2.900 -3.998 11.568 1.00 0.00 H +ATOM 819 HA ALA C 62 3.579 -6.048 13.459 1.00 0.00 H +ATOM 820 HB1 ALA C 62 1.217 -6.391 13.524 1.00 0.00 H +ATOM 821 HB2 ALA C 62 1.591 -4.738 13.745 1.00 0.00 H +ATOM 822 HB3 ALA C 62 0.969 -5.250 12.236 1.00 0.00 H +ATOM 823 N GLY C 63 2.932 -6.930 10.391 1.00 0.00 N +ATOM 824 CA GLY C 63 2.853 -7.925 9.359 1.00 0.00 C +ATOM 825 C GLY C 63 4.115 -8.645 9.032 1.00 0.00 C +ATOM 826 O GLY C 63 4.033 -9.684 8.501 1.00 0.00 O +ATOM 827 H GLY C 63 2.871 -6.008 10.109 1.00 0.00 H +ATOM 828 HA2 GLY C 63 2.151 -8.649 9.651 1.00 0.00 H +ATOM 829 HA3 GLY C 63 2.485 -7.468 8.483 1.00 0.00 H +ATOM 830 N GLY C 64 5.282 -8.114 9.255 1.00 0.00 N +ATOM 831 CA GLY C 64 6.544 -8.732 8.929 1.00 0.00 C +ATOM 832 C GLY C 64 6.959 -8.682 7.468 1.00 0.00 C +ATOM 833 O GLY C 64 7.749 -9.502 7.032 1.00 0.00 O +ATOM 834 H GLY C 64 5.241 -7.246 9.666 1.00 0.00 H +ATOM 835 HA2 GLY C 64 7.315 -8.223 9.496 1.00 0.00 H +ATOM 836 HA3 GLY C 64 6.521 -9.759 9.265 1.00 0.00 H +ATOM 837 N TYR C 65 6.421 -7.731 6.721 1.00 0.00 N +ATOM 838 CA TYR C 65 6.697 -7.422 5.342 1.00 0.00 C +ATOM 839 C TYR C 65 8.148 -7.198 5.002 1.00 0.00 C +ATOM 840 O TYR C 65 8.548 -7.481 3.905 1.00 0.00 O +ATOM 841 CB TYR C 65 5.817 -6.233 4.994 1.00 0.00 C +ATOM 842 CG TYR C 65 4.477 -6.549 4.382 1.00 0.00 C +ATOM 843 CD1 TYR C 65 4.325 -7.143 3.134 1.00 0.00 C +ATOM 844 CD2 TYR C 65 3.360 -6.066 5.064 1.00 0.00 C +ATOM 845 CE1 TYR C 65 3.054 -7.255 2.589 1.00 0.00 C +ATOM 846 CE2 TYR C 65 2.095 -6.115 4.480 1.00 0.00 C +ATOM 847 CZ TYR C 65 1.931 -6.727 3.244 1.00 0.00 C +ATOM 848 OH TYR C 65 0.694 -6.872 2.711 1.00 0.00 O +ATOM 849 H TYR C 65 5.825 -7.073 7.177 1.00 0.00 H +ATOM 850 HA TYR C 65 6.382 -8.258 4.740 1.00 0.00 H +ATOM 851 HB2 TYR C 65 5.646 -5.670 5.911 1.00 0.00 H +ATOM 852 HB3 TYR C 65 6.320 -5.552 4.320 1.00 0.00 H +ATOM 853 HD1 TYR C 65 5.157 -7.485 2.563 1.00 0.00 H +ATOM 854 HD2 TYR C 65 3.501 -5.639 6.035 1.00 0.00 H +ATOM 855 HE1 TYR C 65 2.906 -7.702 1.633 1.00 0.00 H +ATOM 856 HE2 TYR C 65 1.270 -5.706 5.030 1.00 0.00 H +ATOM 857 HH TYR C 65 0.136 -7.286 3.350 1.00 0.00 H +HETATM 858 N NH2 C 66 8.978 -6.684 5.879 1.00 0.00 N +HETATM 859 HN1 NH2 C 66 9.921 -6.540 5.618 1.00 0.00 H +HETATM 860 HN2 NH2 C 66 8.661 -6.440 6.779 1.00 0.00 H +TER 861 NH2 C 66 +HETATM 862 C ACE D 67 7.152 -13.012 5.337 1.00 0.00 C +HETATM 863 O ACE D 67 6.803 -13.951 4.673 1.00 0.00 O +HETATM 864 CH3 ACE D 67 8.103 -13.220 6.466 1.00 0.00 C +HETATM 865 H1 ACE D 67 8.583 -13.162 6.606 1.00 0.00 H +HETATM 866 H2 ACE D 67 8.132 -13.092 6.890 1.00 0.00 H +HETATM 867 H3 ACE D 67 8.230 -13.597 6.691 1.00 0.00 H +ATOM 868 N ALA D 68 6.725 -11.783 5.151 1.00 0.00 N +ATOM 869 CA ALA D 68 5.750 -11.294 4.221 1.00 0.00 C +ATOM 870 C ALA D 68 4.464 -12.078 4.142 1.00 0.00 C +ATOM 871 O ALA D 68 3.804 -12.115 3.141 1.00 0.00 O +ATOM 872 CB ALA D 68 6.405 -11.127 2.877 1.00 0.00 C +ATOM 873 H ALA D 68 7.122 -11.139 5.763 1.00 0.00 H +ATOM 874 HA ALA D 68 5.468 -10.321 4.554 1.00 0.00 H +ATOM 875 HB1 ALA D 68 5.739 -10.684 2.165 1.00 0.00 H +ATOM 876 HB2 ALA D 68 7.266 -10.523 2.980 1.00 0.00 H +ATOM 877 HB3 ALA D 68 6.668 -12.091 2.492 1.00 0.00 H +ATOM 878 N LYS D 69 4.039 -12.728 5.206 1.00 0.00 N +ATOM 879 CA LYS D 69 2.777 -13.412 5.314 1.00 0.00 C +ATOM 880 C LYS D 69 1.607 -12.466 5.296 1.00 0.00 C +ATOM 881 O LYS D 69 0.533 -12.847 4.887 1.00 0.00 O +ATOM 882 CB LYS D 69 2.711 -14.225 6.581 1.00 0.00 C +ATOM 883 CG LYS D 69 3.707 -15.335 6.757 1.00 0.00 C +ATOM 884 CD LYS D 69 3.714 -16.407 5.731 1.00 0.00 C +ATOM 885 CE LYS D 69 2.457 -17.202 5.715 1.00 0.00 C +ATOM 886 NZ LYS D 69 2.513 -18.284 4.798 1.00 0.00 N +ATOM 887 H LYS D 69 4.641 -12.679 5.986 1.00 0.00 H +ATOM 888 HA LYS D 69 2.622 -14.062 4.473 1.00 0.00 H +ATOM 889 HB2 LYS D 69 2.812 -13.547 7.429 1.00 0.00 H +ATOM 890 HB3 LYS D 69 1.724 -14.629 6.608 1.00 0.00 H +ATOM 891 HG2 LYS D 69 4.701 -14.890 6.790 1.00 0.00 H +ATOM 892 HG3 LYS D 69 3.552 -15.806 7.690 1.00 0.00 H +ATOM 893 HD2 LYS D 69 3.900 -15.980 4.746 1.00 0.00 H +ATOM 894 HD3 LYS D 69 4.500 -17.080 5.976 1.00 0.00 H +ATOM 895 HE2 LYS D 69 2.244 -17.582 6.714 1.00 0.00 H +ATOM 896 HE3 LYS D 69 1.693 -16.544 5.451 1.00 0.00 H +ATOM 897 HZ1 LYS D 69 2.708 -17.977 3.904 1.00 0.00 H +ATOM 898 HZ2 LYS D 69 3.153 -18.922 5.088 1.00 0.00 H +ATOM 899 HZ3 LYS D 69 1.687 -18.789 4.787 1.00 0.00 H +ATOM 900 N ALA D 70 1.828 -11.214 5.670 1.00 0.00 N +ATOM 901 CA ALA D 70 0.902 -10.110 5.649 1.00 0.00 C +ATOM 902 C ALA D 70 0.258 -9.748 4.325 1.00 0.00 C +ATOM 903 O ALA D 70 -0.550 -8.842 4.212 1.00 0.00 O +ATOM 904 CB ALA D 70 1.617 -8.897 6.212 1.00 0.00 C +ATOM 905 H ALA D 70 2.750 -11.051 6.016 1.00 0.00 H +ATOM 906 HA ALA D 70 0.085 -10.369 6.304 1.00 0.00 H +ATOM 907 HB1 ALA D 70 1.936 -9.181 7.199 1.00 0.00 H +ATOM 908 HB2 ALA D 70 2.468 -8.654 5.617 1.00 0.00 H +ATOM 909 HB3 ALA D 70 0.966 -8.048 6.282 1.00 0.00 H +ATOM 910 N ALA D 71 0.676 -10.446 3.279 1.00 0.00 N +ATOM 911 CA ALA D 71 0.483 -10.096 1.890 1.00 0.00 C +ATOM 912 C ALA D 71 -0.830 -10.500 1.256 1.00 0.00 C +ATOM 913 O ALA D 71 -0.999 -10.329 0.058 1.00 0.00 O +ATOM 914 CB ALA D 71 1.677 -10.657 1.137 1.00 0.00 C +ATOM 915 H ALA D 71 1.212 -11.252 3.527 1.00 0.00 H +ATOM 916 HA ALA D 71 0.475 -9.013 1.817 1.00 0.00 H +ATOM 917 HB1 ALA D 71 1.673 -11.722 1.238 1.00 0.00 H +ATOM 918 HB2 ALA D 71 1.594 -10.387 0.106 1.00 0.00 H +ATOM 919 HB3 ALA D 71 2.594 -10.271 1.543 1.00 0.00 H +ATOM 920 N ALA D 72 -1.790 -10.961 2.048 1.00 0.00 N +ATOM 921 CA ALA D 72 -3.173 -10.946 1.666 1.00 0.00 C +ATOM 922 C ALA D 72 -3.966 -9.997 2.526 1.00 0.00 C +ATOM 923 O ALA D 72 -4.593 -9.097 2.013 1.00 0.00 O +ATOM 924 CB ALA D 72 -3.695 -12.358 1.654 1.00 0.00 C +ATOM 925 H ALA D 72 -1.582 -11.168 2.992 1.00 0.00 H +ATOM 926 HA ALA D 72 -3.248 -10.520 0.674 1.00 0.00 H +ATOM 927 HB1 ALA D 72 -3.687 -12.785 2.615 1.00 0.00 H +ATOM 928 HB2 ALA D 72 -4.678 -12.400 1.262 1.00 0.00 H +ATOM 929 HB3 ALA D 72 -3.103 -12.967 1.035 1.00 0.00 H +ATOM 930 N ALA D 73 -3.871 -10.114 3.844 1.00 0.00 N +ATOM 931 CA ALA D 73 -4.696 -9.425 4.803 1.00 0.00 C +ATOM 932 C ALA D 73 -4.586 -7.916 4.766 1.00 0.00 C +ATOM 933 O ALA D 73 -5.581 -7.235 4.919 1.00 0.00 O +ATOM 934 CB ALA D 73 -4.344 -9.956 6.173 1.00 0.00 C +ATOM 935 H ALA D 73 -3.231 -10.817 4.162 1.00 0.00 H +ATOM 936 HA ALA D 73 -5.729 -9.656 4.596 1.00 0.00 H +ATOM 937 HB1 ALA D 73 -4.958 -9.506 6.934 1.00 0.00 H +ATOM 938 HB2 ALA D 73 -4.525 -11.022 6.207 1.00 0.00 H +ATOM 939 HB3 ALA D 73 -3.319 -9.738 6.414 1.00 0.00 H +ATOM 940 N ALA D 74 -3.399 -7.373 4.591 1.00 0.00 N +ATOM 941 CA ALA D 74 -3.210 -5.945 4.482 1.00 0.00 C +ATOM 942 C ALA D 74 -3.653 -5.450 3.123 1.00 0.00 C +ATOM 943 O ALA D 74 -4.299 -4.427 2.995 1.00 0.00 O +ATOM 944 CB ALA D 74 -1.769 -5.570 4.747 1.00 0.00 C +ATOM 945 H ALA D 74 -2.637 -7.971 4.344 1.00 0.00 H +ATOM 946 HA ALA D 74 -3.840 -5.448 5.202 1.00 0.00 H +ATOM 947 HB1 ALA D 74 -1.392 -6.039 5.598 1.00 0.00 H +ATOM 948 HB2 ALA D 74 -1.152 -5.800 3.943 1.00 0.00 H +ATOM 949 HB3 ALA D 74 -1.663 -4.569 4.883 1.00 0.00 H +ATOM 950 N ILE D 75 -3.330 -6.203 2.081 1.00 0.00 N +ATOM 951 CA ILE D 75 -3.659 -5.899 0.709 1.00 0.00 C +ATOM 952 C ILE D 75 -5.158 -5.909 0.468 1.00 0.00 C +ATOM 953 O ILE D 75 -5.697 -5.064 -0.230 1.00 0.00 O +ATOM 954 CB ILE D 75 -3.000 -6.907 -0.219 1.00 0.00 C +ATOM 955 CG1 ILE D 75 -1.504 -7.052 0.008 1.00 0.00 C +ATOM 956 CG2 ILE D 75 -3.323 -6.589 -1.665 1.00 0.00 C +ATOM 957 CD1 ILE D 75 -0.704 -5.780 -0.177 1.00 0.00 C +ATOM 958 H ILE D 75 -2.852 -7.066 2.223 1.00 0.00 H +ATOM 959 HA ILE D 75 -3.321 -4.901 0.456 1.00 0.00 H +ATOM 960 HB ILE D 75 -3.510 -7.835 -0.007 1.00 0.00 H +ATOM 961 HG12 ILE D 75 -1.325 -7.454 1.005 1.00 0.00 H +ATOM 962 HG13 ILE D 75 -1.139 -7.745 -0.726 1.00 0.00 H +ATOM 963 HG21 ILE D 75 -4.352 -6.770 -1.872 1.00 0.00 H +ATOM 964 HG22 ILE D 75 -3.090 -5.577 -1.880 1.00 0.00 H +ATOM 965 HG23 ILE D 75 -2.781 -7.226 -2.297 1.00 0.00 H +ATOM 966 HD11 ILE D 75 -1.044 -5.040 0.515 1.00 0.00 H +ATOM 967 HD12 ILE D 75 0.335 -5.962 -0.029 1.00 0.00 H +ATOM 968 HD13 ILE D 75 -0.846 -5.377 -1.164 1.00 0.00 H +ATOM 969 N LYS D 76 -5.864 -6.862 1.072 1.00 0.00 N +ATOM 970 CA LYS D 76 -7.288 -7.079 0.955 1.00 0.00 C +ATOM 971 C LYS D 76 -8.104 -5.915 1.485 1.00 0.00 C +ATOM 972 O LYS D 76 -9.086 -5.526 0.881 1.00 0.00 O +ATOM 973 CB LYS D 76 -7.634 -8.375 1.673 1.00 0.00 C +ATOM 974 CG LYS D 76 -7.621 -9.634 0.830 1.00 0.00 C +ATOM 975 CD LYS D 76 -8.837 -9.826 -0.026 1.00 0.00 C +ATOM 976 CE LYS D 76 -8.805 -11.115 -0.776 1.00 0.00 C +ATOM 977 NZ LYS D 76 -9.942 -11.364 -1.582 1.00 0.00 N +ATOM 978 H LYS D 76 -5.293 -7.516 1.571 1.00 0.00 H +ATOM 979 HA LYS D 76 -7.524 -7.120 -0.103 1.00 0.00 H +ATOM 980 HB2 LYS D 76 -6.912 -8.507 2.480 1.00 0.00 H +ATOM 981 HB3 LYS D 76 -8.590 -8.300 2.158 1.00 0.00 H +ATOM 982 HG2 LYS D 76 -6.734 -9.629 0.196 1.00 0.00 H +ATOM 983 HG3 LYS D 76 -7.554 -10.479 1.486 1.00 0.00 H +ATOM 984 HD2 LYS D 76 -9.722 -9.813 0.609 1.00 0.00 H +ATOM 985 HD3 LYS D 76 -8.941 -9.001 -0.673 1.00 0.00 H +ATOM 986 HE2 LYS D 76 -7.911 -11.142 -1.399 1.00 0.00 H +ATOM 987 HE3 LYS D 76 -8.749 -11.880 -0.110 1.00 0.00 H +ATOM 988 HZ1 LYS D 76 -9.978 -10.784 -2.282 1.00 0.00 H +ATOM 989 HZ2 LYS D 76 -9.995 -12.241 -1.969 1.00 0.00 H +ATOM 990 HZ3 LYS D 76 -10.704 -11.230 -1.108 1.00 0.00 H +ATOM 991 N ALA D 77 -7.663 -5.330 2.590 1.00 0.00 N +ATOM 992 CA ALA D 77 -8.098 -4.031 3.042 1.00 0.00 C +ATOM 993 C ALA D 77 -7.791 -2.980 1.994 1.00 0.00 C +ATOM 994 O ALA D 77 -8.688 -2.298 1.517 1.00 0.00 O +ATOM 995 CB ALA D 77 -7.484 -3.720 4.395 1.00 0.00 C +ATOM 996 H ALA D 77 -6.929 -5.769 3.106 1.00 0.00 H +ATOM 997 HA ALA D 77 -9.173 -4.065 3.174 1.00 0.00 H +ATOM 998 HB1 ALA D 77 -7.770 -4.407 5.148 1.00 0.00 H +ATOM 999 HB2 ALA D 77 -6.434 -3.690 4.360 1.00 0.00 H +ATOM 1000 HB3 ALA D 77 -7.813 -2.780 4.720 1.00 0.00 H +ATOM 1001 N ILE D 78 -6.534 -2.832 1.583 1.00 0.00 N +ATOM 1002 CA ILE D 78 -6.072 -1.709 0.799 1.00 0.00 C +ATOM 1003 C ILE D 78 -6.634 -1.707 -0.612 1.00 0.00 C +ATOM 1004 O ILE D 78 -7.170 -0.683 -1.015 1.00 0.00 O +ATOM 1005 CB ILE D 78 -4.562 -1.542 0.886 1.00 0.00 C +ATOM 1006 CG1 ILE D 78 -4.175 -0.174 1.417 1.00 0.00 C +ATOM 1007 CG2 ILE D 78 -3.750 -1.950 -0.330 1.00 0.00 C +ATOM 1008 CD1 ILE D 78 -4.428 0.992 0.493 1.00 0.00 C +ATOM 1009 H ILE D 78 -5.905 -3.593 1.760 1.00 0.00 H +ATOM 1010 HA ILE D 78 -6.531 -0.828 1.236 1.00 0.00 H +ATOM 1011 HB ILE D 78 -4.235 -2.187 1.692 1.00 0.00 H +ATOM 1012 HG12 ILE D 78 -4.725 0.002 2.342 1.00 0.00 H +ATOM 1013 HG13 ILE D 78 -3.132 -0.206 1.683 1.00 0.00 H +ATOM 1014 HG21 ILE D 78 -3.939 -2.979 -0.581 1.00 0.00 H +ATOM 1015 HG22 ILE D 78 -4.031 -1.334 -1.162 1.00 0.00 H +ATOM 1016 HG23 ILE D 78 -2.695 -1.818 -0.173 1.00 0.00 H +ATOM 1017 HD11 ILE D 78 -3.932 0.816 -0.423 1.00 0.00 H +ATOM 1018 HD12 ILE D 78 -5.458 1.162 0.333 1.00 0.00 H +ATOM 1019 HD13 ILE D 78 -4.022 1.881 0.917 1.00 0.00 H +ATOM 1020 N ALA D 79 -6.696 -2.821 -1.341 1.00 0.00 N +ATOM 1021 CA ALA D 79 -7.222 -2.836 -2.685 1.00 0.00 C +ATOM 1022 C ALA D 79 -8.699 -2.483 -2.769 1.00 0.00 C +ATOM 1023 O ALA D 79 -9.185 -1.927 -3.743 1.00 0.00 O +ATOM 1024 CB ALA D 79 -6.954 -4.196 -3.300 1.00 0.00 C +ATOM 1025 H ALA D 79 -6.355 -3.638 -0.877 1.00 0.00 H +ATOM 1026 HA ALA D 79 -6.722 -2.089 -3.290 1.00 0.00 H +ATOM 1027 HB1 ALA D 79 -7.544 -4.934 -2.796 1.00 0.00 H +ATOM 1028 HB2 ALA D 79 -7.247 -4.176 -4.323 1.00 0.00 H +ATOM 1029 HB3 ALA D 79 -5.923 -4.445 -3.196 1.00 0.00 H +ATOM 1030 N ALA D 80 -9.436 -2.711 -1.690 1.00 0.00 N +ATOM 1031 CA ALA D 80 -10.802 -2.271 -1.524 1.00 0.00 C +ATOM 1032 C ALA D 80 -10.900 -0.799 -1.164 1.00 0.00 C +ATOM 1033 O ALA D 80 -11.685 -0.041 -1.716 1.00 0.00 O +ATOM 1034 CB ALA D 80 -11.540 -3.193 -0.578 1.00 0.00 C +ATOM 1035 H ALA D 80 -8.938 -3.034 -0.882 1.00 0.00 H +ATOM 1036 HA ALA D 80 -11.318 -2.397 -2.464 1.00 0.00 H +ATOM 1037 HB1 ALA D 80 -11.074 -3.158 0.377 1.00 0.00 H +ATOM 1038 HB2 ALA D 80 -12.565 -2.923 -0.486 1.00 0.00 H +ATOM 1039 HB3 ALA D 80 -11.494 -4.207 -0.921 1.00 0.00 H +ATOM 1040 N ILE D 81 -10.035 -0.345 -0.267 1.00 0.00 N +ATOM 1041 CA ILE D 81 -9.907 1.013 0.211 1.00 0.00 C +ATOM 1042 C ILE D 81 -9.422 1.937 -0.892 1.00 0.00 C +ATOM 1043 O ILE D 81 -9.908 3.052 -1.007 1.00 0.00 O +ATOM 1044 CB ILE D 81 -9.052 1.091 1.465 1.00 0.00 C +ATOM 1045 CG1 ILE D 81 -9.702 0.422 2.664 1.00 0.00 C +ATOM 1046 CG2 ILE D 81 -8.697 2.517 1.820 1.00 0.00 C +ATOM 1047 CD1 ILE D 81 -8.740 0.026 3.767 1.00 0.00 C +ATOM 1048 H ILE D 81 -9.426 -1.055 0.093 1.00 0.00 H +ATOM 1049 HA ILE D 81 -10.918 1.315 0.459 1.00 0.00 H +ATOM 1050 HB ILE D 81 -8.118 0.590 1.255 1.00 0.00 H +ATOM 1051 HG12 ILE D 81 -10.446 1.104 3.076 1.00 0.00 H +ATOM 1052 HG13 ILE D 81 -10.235 -0.473 2.367 1.00 0.00 H +ATOM 1053 HG21 ILE D 81 -9.570 3.101 1.816 1.00 0.00 H +ATOM 1054 HG22 ILE D 81 -8.283 2.572 2.800 1.00 0.00 H +ATOM 1055 HG23 ILE D 81 -8.023 2.876 1.085 1.00 0.00 H +ATOM 1056 HD11 ILE D 81 -8.408 0.896 4.284 1.00 0.00 H +ATOM 1057 HD12 ILE D 81 -9.194 -0.662 4.440 1.00 0.00 H +ATOM 1058 HD13 ILE D 81 -7.887 -0.487 3.378 1.00 0.00 H +ATOM 1059 N ILE D 82 -8.539 1.484 -1.774 1.00 0.00 N +ATOM 1060 CA ILE D 82 -8.150 2.186 -2.975 1.00 0.00 C +ATOM 1061 C ILE D 82 -9.362 2.589 -3.797 1.00 0.00 C +ATOM 1062 O ILE D 82 -9.484 3.732 -4.203 1.00 0.00 O +ATOM 1063 CB ILE D 82 -7.158 1.360 -3.783 1.00 0.00 C +ATOM 1064 CG1 ILE D 82 -5.820 1.304 -3.068 1.00 0.00 C +ATOM 1065 CG2 ILE D 82 -6.959 1.955 -5.170 1.00 0.00 C +ATOM 1066 CD1 ILE D 82 -4.695 0.527 -3.707 1.00 0.00 C +ATOM 1067 H ILE D 82 -8.174 0.564 -1.617 1.00 0.00 H +ATOM 1068 HA ILE D 82 -7.660 3.117 -2.720 1.00 0.00 H +ATOM 1069 HB ILE D 82 -7.562 0.355 -3.828 1.00 0.00 H +ATOM 1070 HG12 ILE D 82 -5.481 2.329 -2.916 1.00 0.00 H +ATOM 1071 HG13 ILE D 82 -5.964 0.862 -2.101 1.00 0.00 H +ATOM 1072 HG21 ILE D 82 -7.835 1.854 -5.772 1.00 0.00 H +ATOM 1073 HG22 ILE D 82 -6.713 2.996 -5.098 1.00 0.00 H +ATOM 1074 HG23 ILE D 82 -6.211 1.433 -5.716 1.00 0.00 H +ATOM 1075 HD11 ILE D 82 -4.000 0.380 -2.969 1.00 0.00 H +ATOM 1076 HD12 ILE D 82 -4.987 -0.390 -4.097 1.00 0.00 H +ATOM 1077 HD13 ILE D 82 -4.241 1.070 -4.469 1.00 0.00 H +ATOM 1078 N LYS D 83 -10.241 1.625 -4.061 1.00 0.00 N +ATOM 1079 CA LYS D 83 -11.448 1.769 -4.840 1.00 0.00 C +ATOM 1080 C LYS D 83 -12.519 2.591 -4.148 1.00 0.00 C +ATOM 1081 O LYS D 83 -13.136 3.422 -4.793 1.00 0.00 O +ATOM 1082 CB LYS D 83 -11.960 0.367 -5.137 1.00 0.00 C +ATOM 1083 CG LYS D 83 -11.236 -0.286 -6.262 1.00 0.00 C +ATOM 1084 CD LYS D 83 -11.765 -1.649 -6.645 1.00 0.00 C +ATOM 1085 CE LYS D 83 -11.610 -2.658 -5.624 1.00 0.00 C +ATOM 1086 NZ LYS D 83 -12.111 -3.946 -6.010 1.00 0.00 N +ATOM 1087 H LYS D 83 -10.024 0.743 -3.660 1.00 0.00 H +ATOM 1088 HA LYS D 83 -11.231 2.260 -5.783 1.00 0.00 H +ATOM 1089 HB2 LYS D 83 -11.885 -0.249 -4.241 1.00 0.00 H +ATOM 1090 HB3 LYS D 83 -12.972 0.433 -5.410 1.00 0.00 H +ATOM 1091 HG2 LYS D 83 -11.283 0.366 -7.134 1.00 0.00 H +ATOM 1092 HG3 LYS D 83 -10.215 -0.373 -5.995 1.00 0.00 H +ATOM 1093 HD2 LYS D 83 -12.817 -1.563 -6.917 1.00 0.00 H +ATOM 1094 HD3 LYS D 83 -11.238 -1.997 -7.463 1.00 0.00 H +ATOM 1095 HE2 LYS D 83 -10.558 -2.746 -5.355 1.00 0.00 H +ATOM 1096 HE3 LYS D 83 -12.115 -2.336 -4.815 1.00 0.00 H +ATOM 1097 HZ1 LYS D 83 -12.038 -4.577 -5.310 1.00 0.00 H +ATOM 1098 HZ2 LYS D 83 -13.021 -3.917 -6.219 1.00 0.00 H +ATOM 1099 HZ3 LYS D 83 -11.673 -4.308 -6.756 1.00 0.00 H +ATOM 1100 N ALA D 84 -12.705 2.402 -2.845 1.00 0.00 N +ATOM 1101 CA ALA D 84 -13.651 3.113 -2.026 1.00 0.00 C +ATOM 1102 C ALA D 84 -13.217 4.538 -1.756 1.00 0.00 C +ATOM 1103 O ALA D 84 -14.010 5.438 -1.907 1.00 0.00 O +ATOM 1104 CB ALA D 84 -13.843 2.344 -0.733 1.00 0.00 C +ATOM 1105 H ALA D 84 -12.121 1.734 -2.372 1.00 0.00 H +ATOM 1106 HA ALA D 84 -14.592 3.119 -2.559 1.00 0.00 H +ATOM 1107 HB1 ALA D 84 -12.938 2.261 -0.189 1.00 0.00 H +ATOM 1108 HB2 ALA D 84 -14.561 2.831 -0.124 1.00 0.00 H +ATOM 1109 HB3 ALA D 84 -14.195 1.369 -0.929 1.00 0.00 H +ATOM 1110 N GLY D 85 -11.959 4.745 -1.423 1.00 0.00 N +ATOM 1111 CA GLY D 85 -11.283 5.998 -1.206 1.00 0.00 C +ATOM 1112 C GLY D 85 -11.048 6.794 -2.473 1.00 0.00 C +ATOM 1113 O GLY D 85 -11.118 8.000 -2.446 1.00 0.00 O +ATOM 1114 H GLY D 85 -11.411 3.913 -1.357 1.00 0.00 H +ATOM 1115 HA2 GLY D 85 -11.838 6.606 -0.511 1.00 0.00 H +ATOM 1116 HA3 GLY D 85 -10.313 5.824 -0.761 1.00 0.00 H +ATOM 1117 N GLY D 86 -10.796 6.137 -3.585 1.00 0.00 N +ATOM 1118 CA GLY D 86 -10.723 6.724 -4.894 1.00 0.00 C +ATOM 1119 C GLY D 86 -9.415 7.411 -5.188 1.00 0.00 C +ATOM 1120 O GLY D 86 -9.441 8.456 -5.763 1.00 0.00 O +ATOM 1121 H GLY D 86 -10.703 5.154 -3.481 1.00 0.00 H +ATOM 1122 HA2 GLY D 86 -10.835 5.931 -5.602 1.00 0.00 H +ATOM 1123 HA3 GLY D 86 -11.531 7.413 -5.044 1.00 0.00 H +ATOM 1124 N TYR D 87 -8.291 6.821 -4.835 1.00 0.00 N +ATOM 1125 CA TYR D 87 -6.973 7.377 -4.949 1.00 0.00 C +ATOM 1126 C TYR D 87 -6.625 7.905 -6.301 1.00 0.00 C +ATOM 1127 O TYR D 87 -5.910 8.839 -6.388 1.00 0.00 O +ATOM 1128 CB TYR D 87 -5.940 6.341 -4.550 1.00 0.00 C +ATOM 1129 CG TYR D 87 -5.581 6.203 -3.097 1.00 0.00 C +ATOM 1130 CD1 TYR D 87 -4.899 7.165 -2.368 1.00 0.00 C +ATOM 1131 CD2 TYR D 87 -5.779 4.951 -2.524 1.00 0.00 C +ATOM 1132 CE1 TYR D 87 -4.491 6.877 -1.062 1.00 0.00 C +ATOM 1133 CE2 TYR D 87 -5.399 4.652 -1.214 1.00 0.00 C +ATOM 1134 CZ TYR D 87 -4.753 5.635 -0.465 1.00 0.00 C +ATOM 1135 OH TYR D 87 -4.472 5.425 0.847 1.00 0.00 O +ATOM 1136 H TYR D 87 -8.328 5.921 -4.447 1.00 0.00 H +ATOM 1137 HA TYR D 87 -6.876 8.199 -4.267 1.00 0.00 H +ATOM 1138 HB2 TYR D 87 -6.333 5.377 -4.872 1.00 0.00 H +ATOM 1139 HB3 TYR D 87 -5.012 6.446 -5.095 1.00 0.00 H +ATOM 1140 HD1 TYR D 87 -4.674 8.128 -2.764 1.00 0.00 H +ATOM 1141 HD2 TYR D 87 -6.158 4.216 -3.194 1.00 0.00 H +ATOM 1142 HE1 TYR D 87 -3.998 7.648 -0.519 1.00 0.00 H +ATOM 1143 HE2 TYR D 87 -5.569 3.672 -0.824 1.00 0.00 H +ATOM 1144 HH TYR D 87 -5.189 5.758 1.325 1.00 0.00 H +HETATM 1145 N NH2 D 88 -7.054 7.358 -7.366 1.00 0.00 N +HETATM 1146 HN1 NH2 D 88 -6.802 7.773 -8.210 1.00 0.00 H +HETATM 1147 HN2 NH2 D 88 -7.660 6.628 -7.328 1.00 0.00 H +TER 1148 NH2 D 88 +ENDMDL +MODEL 7 +HETATM 1 C ACE A 1 1.896 14.125 2.190 1.00 0.00 C +HETATM 2 O ACE A 1 2.541 13.453 1.414 1.00 0.00 O +HETATM 3 CH3 ACE A 1 2.541 15.258 2.929 1.00 0.00 C +HETATM 4 H1 ACE A 1 2.808 15.771 2.579 1.00 0.00 H +HETATM 5 H2 ACE A 1 2.205 15.591 3.377 1.00 0.00 H +HETATM 6 H3 ACE A 1 3.135 15.194 3.340 1.00 0.00 H +ATOM 7 N ALA A 2 0.605 13.927 2.403 1.00 0.00 N +ATOM 8 CA ALA A 2 -0.191 12.928 1.748 1.00 0.00 C +ATOM 9 C ALA A 2 -0.175 12.927 0.238 1.00 0.00 C +ATOM 10 O ALA A 2 -0.500 11.900 -0.339 1.00 0.00 O +ATOM 11 CB ALA A 2 -1.596 13.048 2.240 1.00 0.00 C +ATOM 12 H ALA A 2 0.140 14.492 3.071 1.00 0.00 H +ATOM 13 HA ALA A 2 0.177 11.979 2.061 1.00 0.00 H +ATOM 14 HB1 ALA A 2 -1.622 13.009 3.297 1.00 0.00 H +ATOM 15 HB2 ALA A 2 -2.039 13.944 1.914 1.00 0.00 H +ATOM 16 HB3 ALA A 2 -2.148 12.250 1.829 1.00 0.00 H +ATOM 17 N LYS A 3 0.269 13.980 -0.445 1.00 0.00 N +ATOM 18 CA LYS A 3 0.511 14.069 -1.866 1.00 0.00 C +ATOM 19 C LYS A 3 1.554 13.117 -2.413 1.00 0.00 C +ATOM 20 O LYS A 3 1.628 12.927 -3.618 1.00 0.00 O +ATOM 21 CB LYS A 3 0.952 15.483 -2.184 1.00 0.00 C +ATOM 22 CG LYS A 3 -0.112 16.522 -1.914 1.00 0.00 C +ATOM 23 CD LYS A 3 0.265 17.849 -2.414 1.00 0.00 C +ATOM 24 CE LYS A 3 -0.721 18.913 -2.071 1.00 0.00 C +ATOM 25 NZ LYS A 3 -0.431 20.122 -2.587 1.00 0.00 N +ATOM 26 H LYS A 3 0.531 14.756 0.127 1.00 0.00 H +ATOM 27 HA LYS A 3 -0.421 13.882 -2.377 1.00 0.00 H +ATOM 28 HB2 LYS A 3 1.857 15.725 -1.626 1.00 0.00 H +ATOM 29 HB3 LYS A 3 1.163 15.511 -3.233 1.00 0.00 H +ATOM 30 HG2 LYS A 3 -1.053 16.205 -2.364 1.00 0.00 H +ATOM 31 HG3 LYS A 3 -0.260 16.639 -0.892 1.00 0.00 H +ATOM 32 HD2 LYS A 3 1.231 18.122 -1.989 1.00 0.00 H +ATOM 33 HD3 LYS A 3 0.412 17.793 -3.431 1.00 0.00 H +ATOM 34 HE2 LYS A 3 -1.706 18.604 -2.423 1.00 0.00 H +ATOM 35 HE3 LYS A 3 -0.787 19.017 -1.106 1.00 0.00 H +ATOM 36 HZ1 LYS A 3 -0.401 20.062 -3.466 1.00 0.00 H +ATOM 37 HZ2 LYS A 3 -1.061 20.801 -2.308 1.00 0.00 H +ATOM 38 HZ3 LYS A 3 0.385 20.357 -2.322 1.00 0.00 H +ATOM 39 N ALA A 4 2.285 12.398 -1.574 1.00 0.00 N +ATOM 40 CA ALA A 4 2.990 11.192 -1.926 1.00 0.00 C +ATOM 41 C ALA A 4 2.119 10.102 -2.515 1.00 0.00 C +ATOM 42 O ALA A 4 2.657 9.069 -2.893 1.00 0.00 O +ATOM 43 CB ALA A 4 3.694 10.719 -0.664 1.00 0.00 C +ATOM 44 H ALA A 4 2.204 12.675 -0.620 1.00 0.00 H +ATOM 45 HA ALA A 4 3.752 11.462 -2.648 1.00 0.00 H +ATOM 46 HB1 ALA A 4 4.227 9.805 -0.844 1.00 0.00 H +ATOM 47 HB2 ALA A 4 4.396 11.468 -0.339 1.00 0.00 H +ATOM 48 HB3 ALA A 4 2.991 10.529 0.124 1.00 0.00 H +ATOM 49 N ALA A 5 0.800 10.288 -2.562 1.00 0.00 N +ATOM 50 CA ALA A 5 -0.202 9.327 -2.954 1.00 0.00 C +ATOM 51 C ALA A 5 0.025 8.787 -4.353 1.00 0.00 C +ATOM 52 O ALA A 5 0.659 7.748 -4.472 1.00 0.00 O +ATOM 53 CB ALA A 5 -1.578 9.909 -2.687 1.00 0.00 C +ATOM 54 H ALA A 5 0.463 11.197 -2.301 1.00 0.00 H +ATOM 55 HA ALA A 5 -0.111 8.440 -2.339 1.00 0.00 H +ATOM 56 HB1 ALA A 5 -2.368 9.281 -3.062 1.00 0.00 H +ATOM 57 HB2 ALA A 5 -1.657 10.058 -1.622 1.00 0.00 H +ATOM 58 HB3 ALA A 5 -1.644 10.874 -3.166 1.00 0.00 H +ATOM 59 N ALA A 6 -0.427 9.473 -5.402 1.00 0.00 N +ATOM 60 CA ALA A 6 -0.443 8.893 -6.726 1.00 0.00 C +ATOM 61 C ALA A 6 0.935 8.565 -7.266 1.00 0.00 C +ATOM 62 O ALA A 6 1.100 7.580 -7.964 1.00 0.00 O +ATOM 63 CB ALA A 6 -1.229 9.802 -7.657 1.00 0.00 C +ATOM 64 H ALA A 6 -0.915 10.322 -5.209 1.00 0.00 H +ATOM 65 HA ALA A 6 -0.939 7.938 -6.600 1.00 0.00 H +ATOM 66 HB1 ALA A 6 -2.210 9.897 -7.326 1.00 0.00 H +ATOM 67 HB2 ALA A 6 -0.824 10.759 -7.694 1.00 0.00 H +ATOM 68 HB3 ALA A 6 -1.235 9.411 -8.608 1.00 0.00 H +ATOM 69 N ALA A 7 1.977 9.258 -6.825 1.00 0.00 N +ATOM 70 CA ALA A 7 3.336 8.920 -7.185 1.00 0.00 C +ATOM 71 C ALA A 7 3.781 7.543 -6.738 1.00 0.00 C +ATOM 72 O ALA A 7 4.670 6.997 -7.361 1.00 0.00 O +ATOM 73 CB ALA A 7 4.289 9.972 -6.656 1.00 0.00 C +ATOM 74 H ALA A 7 1.740 9.958 -6.155 1.00 0.00 H +ATOM 75 HA ALA A 7 3.390 8.888 -8.261 1.00 0.00 H +ATOM 76 HB1 ALA A 7 4.265 9.981 -5.598 1.00 0.00 H +ATOM 77 HB2 ALA A 7 5.298 9.749 -6.961 1.00 0.00 H +ATOM 78 HB3 ALA A 7 4.028 10.933 -7.038 1.00 0.00 H +ATOM 79 N ALA A 8 3.152 6.975 -5.719 1.00 0.00 N +ATOM 80 CA ALA A 8 3.263 5.575 -5.387 1.00 0.00 C +ATOM 81 C ALA A 8 2.040 4.785 -5.818 1.00 0.00 C +ATOM 82 O ALA A 8 2.117 3.876 -6.620 1.00 0.00 O +ATOM 83 CB ALA A 8 3.469 5.480 -3.888 1.00 0.00 C +ATOM 84 H ALA A 8 2.398 7.445 -5.260 1.00 0.00 H +ATOM 85 HA ALA A 8 4.126 5.154 -5.897 1.00 0.00 H +ATOM 86 HB1 ALA A 8 3.669 4.457 -3.627 1.00 0.00 H +ATOM 87 HB2 ALA A 8 4.297 6.110 -3.618 1.00 0.00 H +ATOM 88 HB3 ALA A 8 2.588 5.784 -3.349 1.00 0.00 H +ATOM 89 N ILE A 9 0.878 5.095 -5.254 1.00 0.00 N +ATOM 90 CA ILE A 9 -0.371 4.372 -5.335 1.00 0.00 C +ATOM 91 C ILE A 9 -0.881 4.190 -6.752 1.00 0.00 C +ATOM 92 O ILE A 9 -1.447 3.146 -7.051 1.00 0.00 O +ATOM 93 CB ILE A 9 -1.455 5.013 -4.483 1.00 0.00 C +ATOM 94 CG1 ILE A 9 -1.028 5.326 -3.065 1.00 0.00 C +ATOM 95 CG2 ILE A 9 -2.672 4.113 -4.418 1.00 0.00 C +ATOM 96 CD1 ILE A 9 -0.412 4.211 -2.282 1.00 0.00 C +ATOM 97 H ILE A 9 0.869 5.903 -4.664 1.00 0.00 H +ATOM 98 HA ILE A 9 -0.179 3.378 -4.949 1.00 0.00 H +ATOM 99 HB ILE A 9 -1.758 5.911 -4.988 1.00 0.00 H +ATOM 100 HG12 ILE A 9 -0.307 6.142 -3.110 1.00 0.00 H +ATOM 101 HG13 ILE A 9 -1.850 5.691 -2.511 1.00 0.00 H +ATOM 102 HG21 ILE A 9 -3.311 4.428 -3.615 1.00 0.00 H +ATOM 103 HG22 ILE A 9 -3.240 4.167 -5.324 1.00 0.00 H +ATOM 104 HG23 ILE A 9 -2.359 3.096 -4.247 1.00 0.00 H +ATOM 105 HD11 ILE A 9 0.428 3.930 -2.692 1.00 0.00 H +ATOM 106 HD12 ILE A 9 -0.152 4.456 -1.326 1.00 0.00 H +ATOM 107 HD13 ILE A 9 -1.020 3.449 -2.279 1.00 0.00 H +ATOM 108 N LYS A 10 -0.592 5.119 -7.658 1.00 0.00 N +ATOM 109 CA LYS A 10 -1.063 5.021 -9.018 1.00 0.00 C +ATOM 110 C LYS A 10 -0.318 4.004 -9.860 1.00 0.00 C +ATOM 111 O LYS A 10 -0.955 3.226 -10.560 1.00 0.00 O +ATOM 112 CB LYS A 10 -1.017 6.426 -9.602 1.00 0.00 C +ATOM 113 CG LYS A 10 -2.047 6.793 -10.642 1.00 0.00 C +ATOM 114 CD LYS A 10 -1.990 6.111 -11.968 1.00 0.00 C +ATOM 115 CE LYS A 10 -2.471 6.541 -12.805 1.00 0.00 C +ATOM 116 NZ LYS A 10 -2.491 5.919 -14.085 1.00 0.00 N +ATOM 117 H LYS A 10 0.019 5.871 -7.388 1.00 0.00 H +ATOM 118 HA LYS A 10 -2.091 4.675 -8.997 1.00 0.00 H +ATOM 119 HB2 LYS A 10 -1.125 7.131 -8.778 1.00 0.00 H +ATOM 120 HB3 LYS A 10 -0.020 6.568 -9.983 1.00 0.00 H +ATOM 121 HG2 LYS A 10 -3.038 6.623 -10.220 1.00 0.00 H +ATOM 122 HG3 LYS A 10 -1.918 7.839 -10.774 1.00 0.00 H +ATOM 123 HD2 LYS A 10 -0.933 6.031 -12.220 1.00 0.00 H +ATOM 124 HD3 LYS A 10 -2.241 5.397 -12.038 1.00 0.00 H +ATOM 125 HE2 LYS A 10 -3.519 6.669 -12.531 1.00 0.00 H +ATOM 126 HE3 LYS A 10 -2.191 7.185 -12.708 1.00 0.00 H +ATOM 127 HZ1 LYS A 10 -1.944 5.778 -14.393 1.00 0.00 H +ATOM 128 HZ2 LYS A 10 -2.718 5.356 -14.219 1.00 0.00 H +ATOM 129 HZ3 LYS A 10 -2.774 6.171 -14.605 1.00 0.00 H +ATOM 130 N ALA A 11 0.992 3.897 -9.658 1.00 0.00 N +ATOM 131 CA ALA A 11 1.752 2.734 -10.054 1.00 0.00 C +ATOM 132 C ALA A 11 1.351 1.479 -9.305 1.00 0.00 C +ATOM 133 O ALA A 11 1.130 0.435 -9.902 1.00 0.00 O +ATOM 134 CB ALA A 11 3.236 3.019 -9.968 1.00 0.00 C +ATOM 135 H ALA A 11 1.441 4.570 -9.064 1.00 0.00 H +ATOM 136 HA ALA A 11 1.496 2.541 -11.088 1.00 0.00 H +ATOM 137 HB1 ALA A 11 3.848 2.266 -10.387 1.00 0.00 H +ATOM 138 HB2 ALA A 11 3.430 3.908 -10.500 1.00 0.00 H +ATOM 139 HB3 ALA A 11 3.522 3.194 -8.968 1.00 0.00 H +ATOM 140 N ILE A 12 1.216 1.549 -7.983 1.00 0.00 N +ATOM 141 CA ILE A 12 1.097 0.399 -7.119 1.00 0.00 C +ATOM 142 C ILE A 12 -0.237 -0.290 -7.291 1.00 0.00 C +ATOM 143 O ILE A 12 -0.255 -1.500 -7.432 1.00 0.00 O +ATOM 144 CB ILE A 12 1.419 0.729 -5.670 1.00 0.00 C +ATOM 145 CG1 ILE A 12 2.914 0.886 -5.475 1.00 0.00 C +ATOM 146 CG2 ILE A 12 0.825 -0.210 -4.641 1.00 0.00 C +ATOM 147 CD1 ILE A 12 3.738 -0.380 -5.439 1.00 0.00 C +ATOM 148 H ILE A 12 1.198 2.478 -7.597 1.00 0.00 H +ATOM 149 HA ILE A 12 1.812 -0.347 -7.452 1.00 0.00 H +ATOM 150 HB ILE A 12 0.970 1.691 -5.476 1.00 0.00 H +ATOM 151 HG12 ILE A 12 3.298 1.524 -6.271 1.00 0.00 H +ATOM 152 HG13 ILE A 12 3.076 1.397 -4.540 1.00 0.00 H +ATOM 153 HG21 ILE A 12 -0.238 -0.131 -4.581 1.00 0.00 H +ATOM 154 HG22 ILE A 12 1.113 -1.219 -4.832 1.00 0.00 H +ATOM 155 HG23 ILE A 12 1.141 0.046 -3.653 1.00 0.00 H +ATOM 156 HD11 ILE A 12 4.286 -0.413 -4.877 1.00 0.00 H +ATOM 157 HD12 ILE A 12 3.389 -1.056 -5.336 1.00 0.00 H +ATOM 158 HD13 ILE A 12 4.138 -0.513 -6.091 1.00 0.00 H +ATOM 159 N ALA A 13 -1.336 0.433 -7.497 1.00 0.00 N +ATOM 160 CA ALA A 13 -2.600 -0.179 -7.827 1.00 0.00 C +ATOM 161 C ALA A 13 -2.655 -0.889 -9.166 1.00 0.00 C +ATOM 162 O ALA A 13 -3.478 -1.754 -9.364 1.00 0.00 O +ATOM 163 CB ALA A 13 -3.661 0.897 -7.716 1.00 0.00 C +ATOM 164 H ALA A 13 -1.233 1.432 -7.470 1.00 0.00 H +ATOM 165 HA ALA A 13 -2.815 -0.897 -7.047 1.00 0.00 H +ATOM 166 HB1 ALA A 13 -3.627 1.390 -6.769 1.00 0.00 H +ATOM 167 HB2 ALA A 13 -3.519 1.623 -8.490 1.00 0.00 H +ATOM 168 HB3 ALA A 13 -4.616 0.417 -7.847 1.00 0.00 H +ATOM 169 N ALA A 14 -1.696 -0.630 -10.049 1.00 0.00 N +ATOM 170 CA ALA A 14 -1.527 -1.304 -11.317 1.00 0.00 C +ATOM 171 C ALA A 14 -0.476 -2.396 -11.239 1.00 0.00 C +ATOM 172 O ALA A 14 -0.632 -3.423 -11.874 1.00 0.00 O +ATOM 173 CB ALA A 14 -1.220 -0.275 -12.387 1.00 0.00 C +ATOM 174 H ALA A 14 -0.986 0.020 -9.760 1.00 0.00 H +ATOM 175 HA ALA A 14 -2.450 -1.794 -11.591 1.00 0.00 H +ATOM 176 HB1 ALA A 14 -1.981 0.465 -12.404 1.00 0.00 H +ATOM 177 HB2 ALA A 14 -0.282 0.191 -12.229 1.00 0.00 H +ATOM 178 HB3 ALA A 14 -1.163 -0.760 -13.326 1.00 0.00 H +ATOM 179 N ILE A 15 0.535 -2.252 -10.395 1.00 0.00 N +ATOM 180 CA ILE A 15 1.513 -3.238 -9.996 1.00 0.00 C +ATOM 181 C ILE A 15 0.824 -4.335 -9.207 1.00 0.00 C +ATOM 182 O ILE A 15 1.147 -5.487 -9.413 1.00 0.00 O +ATOM 183 CB ILE A 15 2.637 -2.595 -9.200 1.00 0.00 C +ATOM 184 CG1 ILE A 15 3.539 -1.783 -10.115 1.00 0.00 C +ATOM 185 CG2 ILE A 15 3.437 -3.574 -8.363 1.00 0.00 C +ATOM 186 CD1 ILE A 15 4.394 -0.753 -9.423 1.00 0.00 C +ATOM 187 H ILE A 15 0.565 -1.366 -9.924 1.00 0.00 H +ATOM 188 HA ILE A 15 1.942 -3.689 -10.886 1.00 0.00 H +ATOM 189 HB ILE A 15 2.169 -1.937 -8.477 1.00 0.00 H +ATOM 190 HG12 ILE A 15 4.182 -2.468 -10.668 1.00 0.00 H +ATOM 191 HG13 ILE A 15 2.948 -1.237 -10.831 1.00 0.00 H +ATOM 192 HG21 ILE A 15 4.254 -3.072 -7.889 1.00 0.00 H +ATOM 193 HG22 ILE A 15 2.844 -4.013 -7.591 1.00 0.00 H +ATOM 194 HG23 ILE A 15 3.816 -4.360 -8.965 1.00 0.00 H +ATOM 195 HD11 ILE A 15 5.000 -0.240 -10.120 1.00 0.00 H +ATOM 196 HD12 ILE A 15 3.799 -0.013 -8.958 1.00 0.00 H +ATOM 197 HD13 ILE A 15 5.038 -1.203 -8.702 1.00 0.00 H +ATOM 198 N ILE A 16 -0.170 -4.034 -8.377 1.00 0.00 N +ATOM 199 CA ILE A 16 -0.976 -5.024 -7.705 1.00 0.00 C +ATOM 200 C ILE A 16 -1.607 -5.994 -8.679 1.00 0.00 C +ATOM 201 O ILE A 16 -1.413 -7.187 -8.560 1.00 0.00 O +ATOM 202 CB ILE A 16 -2.000 -4.343 -6.814 1.00 0.00 C +ATOM 203 CG1 ILE A 16 -1.224 -3.897 -5.594 1.00 0.00 C +ATOM 204 CG2 ILE A 16 -3.138 -5.251 -6.393 1.00 0.00 C +ATOM 205 CD1 ILE A 16 -1.988 -3.388 -4.406 1.00 0.00 C +ATOM 206 H ILE A 16 -0.342 -3.072 -8.162 1.00 0.00 H +ATOM 207 HA ILE A 16 -0.327 -5.605 -7.065 1.00 0.00 H +ATOM 208 HB ILE A 16 -2.392 -3.498 -7.368 1.00 0.00 H +ATOM 209 HG12 ILE A 16 -0.622 -4.745 -5.265 1.00 0.00 H +ATOM 210 HG13 ILE A 16 -0.535 -3.117 -5.855 1.00 0.00 H +ATOM 211 HG21 ILE A 16 -3.733 -5.574 -7.214 1.00 0.00 H +ATOM 212 HG22 ILE A 16 -2.758 -6.087 -5.846 1.00 0.00 H +ATOM 213 HG23 ILE A 16 -3.830 -4.729 -5.774 1.00 0.00 H +ATOM 214 HD11 ILE A 16 -2.368 -4.237 -3.878 1.00 0.00 H +ATOM 215 HD12 ILE A 16 -1.318 -2.853 -3.771 1.00 0.00 H +ATOM 216 HD13 ILE A 16 -2.754 -2.733 -4.762 1.00 0.00 H +ATOM 217 N LYS A 17 -2.313 -5.445 -9.661 1.00 0.00 N +ATOM 218 CA LYS A 17 -2.974 -6.119 -10.752 1.00 0.00 C +ATOM 219 C LYS A 17 -2.044 -6.936 -11.615 1.00 0.00 C +ATOM 220 O LYS A 17 -2.412 -7.978 -12.030 1.00 0.00 O +ATOM 221 CB LYS A 17 -3.691 -5.062 -11.566 1.00 0.00 C +ATOM 222 CG LYS A 17 -4.954 -4.578 -10.877 1.00 0.00 C +ATOM 223 CD LYS A 17 -5.609 -3.492 -11.690 1.00 0.00 C +ATOM 224 CE LYS A 17 -6.766 -2.858 -10.956 1.00 0.00 C +ATOM 225 NZ LYS A 17 -6.342 -2.079 -9.823 1.00 0.00 N +ATOM 226 H LYS A 17 -2.425 -4.452 -9.608 1.00 0.00 H +ATOM 227 HA LYS A 17 -3.673 -6.814 -10.322 1.00 0.00 H +ATOM 228 HB2 LYS A 17 -3.023 -4.213 -11.711 1.00 0.00 H +ATOM 229 HB3 LYS A 17 -3.902 -5.437 -12.559 1.00 0.00 H +ATOM 230 HG2 LYS A 17 -5.647 -5.408 -10.739 1.00 0.00 H +ATOM 231 HG3 LYS A 17 -4.701 -4.213 -9.908 1.00 0.00 H +ATOM 232 HD2 LYS A 17 -4.874 -2.734 -11.961 1.00 0.00 H +ATOM 233 HD3 LYS A 17 -6.008 -3.925 -12.588 1.00 0.00 H +ATOM 234 HE2 LYS A 17 -7.320 -2.218 -11.643 1.00 0.00 H +ATOM 235 HE3 LYS A 17 -7.432 -3.617 -10.641 1.00 0.00 H +ATOM 236 HZ1 LYS A 17 -5.647 -1.449 -10.098 1.00 0.00 H +ATOM 237 HZ2 LYS A 17 -7.046 -1.542 -9.385 1.00 0.00 H +ATOM 238 HZ3 LYS A 17 -5.974 -2.653 -9.116 1.00 0.00 H +ATOM 239 N ALA A 18 -0.829 -6.509 -11.851 1.00 0.00 N +ATOM 240 CA ALA A 18 0.199 -7.242 -12.549 1.00 0.00 C +ATOM 241 C ALA A 18 0.900 -8.297 -11.726 1.00 0.00 C +ATOM 242 O ALA A 18 1.254 -9.360 -12.173 1.00 0.00 O +ATOM 243 CB ALA A 18 1.193 -6.278 -13.138 1.00 0.00 C +ATOM 244 H ALA A 18 -0.614 -5.605 -11.506 1.00 0.00 H +ATOM 245 HA ALA A 18 -0.296 -7.756 -13.350 1.00 0.00 H +ATOM 246 HB1 ALA A 18 1.904 -6.818 -13.705 1.00 0.00 H +ATOM 247 HB2 ALA A 18 0.685 -5.595 -13.765 1.00 0.00 H +ATOM 248 HB3 ALA A 18 1.698 -5.761 -12.362 1.00 0.00 H +ATOM 249 N GLY A 19 1.113 -7.991 -10.458 1.00 0.00 N +ATOM 250 CA GLY A 19 1.825 -8.749 -9.461 1.00 0.00 C +ATOM 251 C GLY A 19 1.133 -10.036 -9.106 1.00 0.00 C +ATOM 252 O GLY A 19 1.794 -10.959 -8.775 1.00 0.00 O +ATOM 253 H GLY A 19 0.753 -7.116 -10.174 1.00 0.00 H +ATOM 254 HA2 GLY A 19 2.804 -8.990 -9.803 1.00 0.00 H +ATOM 255 HA3 GLY A 19 1.965 -8.154 -8.573 1.00 0.00 H +ATOM 256 N GLY A 20 -0.157 -10.113 -9.184 1.00 0.00 N +ATOM 257 CA GLY A 20 -0.913 -11.287 -8.866 1.00 0.00 C +ATOM 258 C GLY A 20 -1.302 -11.490 -7.432 1.00 0.00 C +ATOM 259 O GLY A 20 -1.437 -12.599 -7.005 1.00 0.00 O +ATOM 260 H GLY A 20 -0.611 -9.303 -9.474 1.00 0.00 H +ATOM 261 HA2 GLY A 20 -1.788 -11.269 -9.455 1.00 0.00 H +ATOM 262 HA3 GLY A 20 -0.371 -12.144 -9.169 1.00 0.00 H +ATOM 263 N TYR A 21 -1.405 -10.421 -6.683 1.00 0.00 N +ATOM 264 CA TYR A 21 -1.729 -10.369 -5.306 1.00 0.00 C +ATOM 265 C TYR A 21 -3.029 -10.944 -4.951 1.00 0.00 C +ATOM 266 O TYR A 21 -3.231 -11.296 -3.858 1.00 0.00 O +ATOM 267 CB TYR A 21 -1.663 -8.916 -4.897 1.00 0.00 C +ATOM 268 CG TYR A 21 -0.339 -8.401 -4.400 1.00 0.00 C +ATOM 269 CD1 TYR A 21 0.276 -8.814 -3.239 1.00 0.00 C +ATOM 270 CD2 TYR A 21 0.179 -7.322 -5.070 1.00 0.00 C +ATOM 271 CE1 TYR A 21 1.384 -8.128 -2.738 1.00 0.00 C +ATOM 272 CE2 TYR A 21 1.252 -6.587 -4.558 1.00 0.00 C +ATOM 273 CZ TYR A 21 1.854 -6.993 -3.376 1.00 0.00 C +ATOM 274 OH TYR A 21 2.886 -6.254 -2.896 1.00 0.00 O +ATOM 275 H TYR A 21 -1.258 -9.532 -7.092 1.00 0.00 H +ATOM 276 HA TYR A 21 -0.994 -10.913 -4.786 1.00 0.00 H +ATOM 277 HB2 TYR A 21 -1.951 -8.319 -5.762 1.00 0.00 H +ATOM 278 HB3 TYR A 21 -2.385 -8.702 -4.137 1.00 0.00 H +ATOM 279 HD1 TYR A 21 -0.096 -9.613 -2.663 1.00 0.00 H +ATOM 280 HD2 TYR A 21 -0.326 -7.055 -5.957 1.00 0.00 H +ATOM 281 HE1 TYR A 21 1.850 -8.440 -1.844 1.00 0.00 H +ATOM 282 HE2 TYR A 21 1.613 -5.727 -5.050 1.00 0.00 H +ATOM 283 HH TYR A 21 3.597 -6.380 -3.516 1.00 0.00 H +HETATM 284 N NH2 A 22 -3.912 -11.061 -5.822 1.00 0.00 N +HETATM 285 HN1 NH2 A 22 -4.780 -11.418 -5.614 1.00 0.00 H +HETATM 286 HN2 NH2 A 22 -3.725 -10.741 -6.696 1.00 0.00 H +TER 287 NH2 A 22 +HETATM 288 C ACE B 23 1.717 -14.596 -1.372 1.00 0.00 C +HETATM 289 O ACE B 23 1.270 -14.551 -0.268 1.00 0.00 O +HETATM 290 CH3 ACE B 23 2.489 -15.727 -1.784 1.00 0.00 C +HETATM 291 H1 ACE B 23 2.877 -15.943 -1.563 1.00 0.00 H +HETATM 292 H2 ACE B 23 2.383 -16.168 -1.816 1.00 0.00 H +HETATM 293 H3 ACE B 23 2.780 -15.833 -2.179 1.00 0.00 H +ATOM 294 N ALA B 24 1.557 -13.664 -2.188 1.00 0.00 N +ATOM 295 CA ALA B 24 2.073 -13.539 -3.510 1.00 0.00 C +ATOM 296 C ALA B 24 3.475 -12.994 -3.538 1.00 0.00 C +ATOM 297 O ALA B 24 3.859 -12.245 -2.683 1.00 0.00 O +ATOM 298 CB ALA B 24 1.144 -12.631 -4.252 1.00 0.00 C +ATOM 299 H ALA B 24 1.070 -12.976 -1.782 1.00 0.00 H +ATOM 300 HA ALA B 24 2.036 -14.494 -3.973 1.00 0.00 H +ATOM 301 HB1 ALA B 24 0.169 -13.072 -4.271 1.00 0.00 H +ATOM 302 HB2 ALA B 24 1.080 -11.690 -3.764 1.00 0.00 H +ATOM 303 HB3 ALA B 24 1.466 -12.510 -5.257 1.00 0.00 H +ATOM 304 N LYS B 25 4.260 -13.322 -4.551 1.00 0.00 N +ATOM 305 CA LYS B 25 5.600 -12.861 -4.740 1.00 0.00 C +ATOM 306 C LYS B 25 5.700 -11.383 -4.985 1.00 0.00 C +ATOM 307 O LYS B 25 6.744 -10.806 -4.781 1.00 0.00 O +ATOM 308 CB LYS B 25 6.244 -13.539 -5.918 1.00 0.00 C +ATOM 309 CG LYS B 25 6.377 -15.031 -5.772 1.00 0.00 C +ATOM 310 CD LYS B 25 7.233 -15.628 -6.855 1.00 0.00 C +ATOM 311 CE LYS B 25 6.619 -15.578 -8.225 1.00 0.00 C +ATOM 312 NZ LYS B 25 7.411 -16.181 -9.250 1.00 0.00 N +ATOM 313 H LYS B 25 3.837 -13.844 -5.267 1.00 0.00 H +ATOM 314 HA LYS B 25 6.190 -13.052 -3.866 1.00 0.00 H +ATOM 315 HB2 LYS B 25 5.677 -13.317 -6.822 1.00 0.00 H +ATOM 316 HB3 LYS B 25 7.206 -13.103 -6.013 1.00 0.00 H +ATOM 317 HG2 LYS B 25 6.818 -15.260 -4.802 1.00 0.00 H +ATOM 318 HG3 LYS B 25 5.409 -15.474 -5.773 1.00 0.00 H +ATOM 319 HD2 LYS B 25 8.194 -15.116 -6.877 1.00 0.00 H +ATOM 320 HD3 LYS B 25 7.410 -16.646 -6.592 1.00 0.00 H +ATOM 321 HE2 LYS B 25 5.651 -16.078 -8.194 1.00 0.00 H +ATOM 322 HE3 LYS B 25 6.436 -14.581 -8.480 1.00 0.00 H +ATOM 323 HZ1 LYS B 25 7.029 -16.144 -10.130 1.00 0.00 H +ATOM 324 HZ2 LYS B 25 8.252 -15.793 -9.308 1.00 0.00 H +ATOM 325 HZ3 LYS B 25 7.557 -17.084 -9.096 1.00 0.00 H +ATOM 326 N ALA B 26 4.619 -10.764 -5.440 1.00 0.00 N +ATOM 327 CA ALA B 26 4.498 -9.355 -5.634 1.00 0.00 C +ATOM 328 C ALA B 26 4.745 -8.545 -4.378 1.00 0.00 C +ATOM 329 O ALA B 26 4.829 -7.329 -4.424 1.00 0.00 O +ATOM 330 CB ALA B 26 3.102 -9.121 -6.144 1.00 0.00 C +ATOM 331 H ALA B 26 3.853 -11.360 -5.641 1.00 0.00 H +ATOM 332 HA ALA B 26 5.190 -9.042 -6.388 1.00 0.00 H +ATOM 333 HB1 ALA B 26 2.959 -9.691 -7.042 1.00 0.00 H +ATOM 334 HB2 ALA B 26 2.403 -9.462 -5.410 1.00 0.00 H +ATOM 335 HB3 ALA B 26 2.925 -8.083 -6.359 1.00 0.00 H +ATOM 336 N ALA B 27 4.863 -9.205 -3.241 1.00 0.00 N +ATOM 337 CA ALA B 27 4.955 -8.634 -1.919 1.00 0.00 C +ATOM 338 C ALA B 27 6.200 -7.781 -1.768 1.00 0.00 C +ATOM 339 O ALA B 27 6.145 -6.577 -1.969 1.00 0.00 O +ATOM 340 CB ALA B 27 4.722 -9.712 -0.878 1.00 0.00 C +ATOM 341 H ALA B 27 4.966 -10.186 -3.327 1.00 0.00 H +ATOM 342 HA ALA B 27 4.151 -7.924 -1.790 1.00 0.00 H +ATOM 343 HB1 ALA B 27 3.741 -10.085 -0.995 1.00 0.00 H +ATOM 344 HB2 ALA B 27 5.380 -10.545 -0.942 1.00 0.00 H +ATOM 345 HB3 ALA B 27 4.776 -9.311 0.099 1.00 0.00 H +ATOM 346 N ALA B 28 7.352 -8.357 -1.437 1.00 0.00 N +ATOM 347 CA ALA B 28 8.517 -7.602 -1.060 1.00 0.00 C +ATOM 348 C ALA B 28 9.222 -6.908 -2.205 1.00 0.00 C +ATOM 349 O ALA B 28 10.307 -6.386 -2.055 1.00 0.00 O +ATOM 350 CB ALA B 28 9.431 -8.511 -0.258 1.00 0.00 C +ATOM 351 H ALA B 28 7.339 -9.349 -1.328 1.00 0.00 H +ATOM 352 HA ALA B 28 8.154 -6.810 -0.415 1.00 0.00 H +ATOM 353 HB1 ALA B 28 9.855 -9.247 -0.914 1.00 0.00 H +ATOM 354 HB2 ALA B 28 10.199 -7.948 0.233 1.00 0.00 H +ATOM 355 HB3 ALA B 28 8.859 -8.983 0.512 1.00 0.00 H +ATOM 356 N ALA B 29 8.602 -6.868 -3.375 1.00 0.00 N +ATOM 357 CA ALA B 29 8.881 -5.999 -4.482 1.00 0.00 C +ATOM 358 C ALA B 29 8.126 -4.696 -4.343 1.00 0.00 C +ATOM 359 O ALA B 29 8.725 -3.654 -4.267 1.00 0.00 O +ATOM 360 CB ALA B 29 8.550 -6.725 -5.760 1.00 0.00 C +ATOM 361 H ALA B 29 7.710 -7.291 -3.354 1.00 0.00 H +ATOM 362 HA ALA B 29 9.926 -5.755 -4.509 1.00 0.00 H +ATOM 363 HB1 ALA B 29 8.760 -6.106 -6.611 1.00 0.00 H +ATOM 364 HB2 ALA B 29 9.110 -7.621 -5.844 1.00 0.00 H +ATOM 365 HB3 ALA B 29 7.528 -6.991 -5.786 1.00 0.00 H +ATOM 366 N ALA B 30 6.805 -4.718 -4.278 1.00 0.00 N +ATOM 367 CA ALA B 30 5.958 -3.547 -4.337 1.00 0.00 C +ATOM 368 C ALA B 30 5.825 -2.898 -2.976 1.00 0.00 C +ATOM 369 O ALA B 30 5.778 -1.684 -2.864 1.00 0.00 O +ATOM 370 CB ALA B 30 4.609 -3.999 -4.852 1.00 0.00 C +ATOM 371 H ALA B 30 6.336 -5.598 -4.202 1.00 0.00 H +ATOM 372 HA ALA B 30 6.381 -2.850 -5.049 1.00 0.00 H +ATOM 373 HB1 ALA B 30 4.098 -3.311 -5.050 1.00 0.00 H +ATOM 374 HB2 ALA B 30 4.623 -4.495 -5.611 1.00 0.00 H +ATOM 375 HB3 ALA B 30 4.130 -4.477 -4.259 1.00 0.00 H +ATOM 376 N ILE B 31 5.799 -3.708 -1.928 1.00 0.00 N +ATOM 377 CA ILE B 31 5.811 -3.265 -0.555 1.00 0.00 C +ATOM 378 C ILE B 31 7.096 -2.528 -0.238 1.00 0.00 C +ATOM 379 O ILE B 31 7.074 -1.544 0.489 1.00 0.00 O +ATOM 380 CB ILE B 31 5.634 -4.466 0.364 1.00 0.00 C +ATOM 381 CG1 ILE B 31 4.334 -5.222 0.159 1.00 0.00 C +ATOM 382 CG2 ILE B 31 5.836 -4.110 1.829 1.00 0.00 C +ATOM 383 CD1 ILE B 31 3.093 -4.388 0.368 1.00 0.00 C +ATOM 384 H ILE B 31 5.804 -4.688 -2.108 1.00 0.00 H +ATOM 385 HA ILE B 31 4.988 -2.577 -0.393 1.00 0.00 H +ATOM 386 HB ILE B 31 6.503 -5.079 0.151 1.00 0.00 H +ATOM 387 HG12 ILE B 31 4.318 -5.599 -0.864 1.00 0.00 H +ATOM 388 HG13 ILE B 31 4.323 -6.096 0.774 1.00 0.00 H +ATOM 389 HG21 ILE B 31 5.160 -3.347 2.146 1.00 0.00 H +ATOM 390 HG22 ILE B 31 5.728 -5.002 2.388 1.00 0.00 H +ATOM 391 HG23 ILE B 31 6.833 -3.758 1.943 1.00 0.00 H +ATOM 392 HD11 ILE B 31 2.353 -4.904 0.279 1.00 0.00 H +ATOM 393 HD12 ILE B 31 3.039 -4.038 1.164 1.00 0.00 H +ATOM 394 HD13 ILE B 31 2.960 -3.718 -0.243 1.00 0.00 H +ATOM 395 N LYS B 32 8.239 -2.976 -0.747 1.00 0.00 N +ATOM 396 CA LYS B 32 9.470 -2.233 -0.622 1.00 0.00 C +ATOM 397 C LYS B 32 9.384 -0.873 -1.285 1.00 0.00 C +ATOM 398 O LYS B 32 9.664 0.131 -0.652 1.00 0.00 O +ATOM 399 CB LYS B 32 10.578 -3.123 -1.153 1.00 0.00 C +ATOM 400 CG LYS B 32 11.099 -4.082 -0.113 1.00 0.00 C +ATOM 401 CD LYS B 32 11.779 -3.458 1.014 1.00 0.00 C +ATOM 402 CE LYS B 32 12.493 -4.475 1.825 1.00 0.00 C +ATOM 403 NZ LYS B 32 13.147 -3.896 2.869 1.00 0.00 N +ATOM 404 H LYS B 32 8.208 -3.783 -1.324 1.00 0.00 H +ATOM 405 HA LYS B 32 9.636 -2.025 0.428 1.00 0.00 H +ATOM 406 HB2 LYS B 32 10.200 -3.690 -2.004 1.00 0.00 H +ATOM 407 HB3 LYS B 32 11.394 -2.540 -1.518 1.00 0.00 H +ATOM 408 HG2 LYS B 32 10.273 -4.688 0.259 1.00 0.00 H +ATOM 409 HG3 LYS B 32 11.799 -4.728 -0.582 1.00 0.00 H +ATOM 410 HD2 LYS B 32 12.498 -2.727 0.645 1.00 0.00 H +ATOM 411 HD3 LYS B 32 11.096 -2.922 1.576 1.00 0.00 H +ATOM 412 HE2 LYS B 32 11.781 -5.210 2.200 1.00 0.00 H +ATOM 413 HE3 LYS B 32 13.166 -4.984 1.239 1.00 0.00 H +ATOM 414 HZ1 LYS B 32 13.702 -4.489 3.360 1.00 0.00 H +ATOM 415 HZ2 LYS B 32 13.706 -3.220 2.592 1.00 0.00 H +ATOM 416 HZ3 LYS B 32 12.536 -3.523 3.438 1.00 0.00 H +ATOM 417 N ALA B 33 8.843 -0.821 -2.496 1.00 0.00 N +ATOM 418 CA ALA B 33 8.425 0.363 -3.209 1.00 0.00 C +ATOM 419 C ALA B 33 7.222 1.097 -2.643 1.00 0.00 C +ATOM 420 O ALA B 33 6.669 1.982 -3.283 1.00 0.00 O +ATOM 421 CB ALA B 33 8.233 -0.040 -4.658 1.00 0.00 C +ATOM 422 H ALA B 33 8.697 -1.692 -2.956 1.00 0.00 H +ATOM 423 HA ALA B 33 9.247 1.065 -3.163 1.00 0.00 H +ATOM 424 HB1 ALA B 33 8.137 0.820 -5.282 1.00 0.00 H +ATOM 425 HB2 ALA B 33 9.095 -0.572 -5.008 1.00 0.00 H +ATOM 426 HB3 ALA B 33 7.382 -0.664 -4.793 1.00 0.00 H +ATOM 427 N ILE B 34 6.818 0.777 -1.420 1.00 0.00 N +ATOM 428 CA ILE B 34 5.850 1.443 -0.578 1.00 0.00 C +ATOM 429 C ILE B 34 6.519 1.839 0.726 1.00 0.00 C +ATOM 430 O ILE B 34 6.619 3.017 1.006 1.00 0.00 O +ATOM 431 CB ILE B 34 4.550 0.658 -0.490 1.00 0.00 C +ATOM 432 CG1 ILE B 34 3.627 1.021 -1.606 1.00 0.00 C +ATOM 433 CG2 ILE B 34 3.821 0.699 0.807 1.00 0.00 C +ATOM 434 CD1 ILE B 34 2.861 2.247 -1.444 1.00 0.00 C +ATOM 435 H ILE B 34 7.322 0.019 -1.006 1.00 0.00 H +ATOM 436 HA ILE B 34 5.665 2.433 -0.977 1.00 0.00 H +ATOM 437 HB ILE B 34 4.767 -0.365 -0.661 1.00 0.00 H +ATOM 438 HG12 ILE B 34 4.220 1.103 -2.517 1.00 0.00 H +ATOM 439 HG13 ILE B 34 2.915 0.256 -1.772 1.00 0.00 H +ATOM 440 HG21 ILE B 34 3.650 1.681 1.106 1.00 0.00 H +ATOM 441 HG22 ILE B 34 2.904 0.150 0.686 1.00 0.00 H +ATOM 442 HG23 ILE B 34 4.412 0.272 1.553 1.00 0.00 H +ATOM 443 HD11 ILE B 34 2.189 2.128 -0.671 1.00 0.00 H +ATOM 444 HD12 ILE B 34 3.501 3.032 -1.324 1.00 0.00 H +ATOM 445 HD13 ILE B 34 2.301 2.434 -2.300 1.00 0.00 H +ATOM 446 N ALA B 35 7.060 0.949 1.547 1.00 0.00 N +ATOM 447 CA ALA B 35 7.594 1.316 2.836 1.00 0.00 C +ATOM 448 C ALA B 35 8.782 2.260 2.797 1.00 0.00 C +ATOM 449 O ALA B 35 8.999 3.039 3.706 1.00 0.00 O +ATOM 450 CB ALA B 35 7.939 0.060 3.615 1.00 0.00 C +ATOM 451 H ALA B 35 7.040 -0.018 1.275 1.00 0.00 H +ATOM 452 HA ALA B 35 6.798 1.845 3.335 1.00 0.00 H +ATOM 453 HB1 ALA B 35 8.200 0.320 4.626 1.00 0.00 H +ATOM 454 HB2 ALA B 35 7.065 -0.562 3.648 1.00 0.00 H +ATOM 455 HB3 ALA B 35 8.744 -0.496 3.167 1.00 0.00 H +ATOM 456 N ALA B 36 9.505 2.263 1.684 1.00 0.00 N +ATOM 457 CA ALA B 36 10.575 3.184 1.387 1.00 0.00 C +ATOM 458 C ALA B 36 10.104 4.484 0.764 1.00 0.00 C +ATOM 459 O ALA B 36 10.563 5.560 1.106 1.00 0.00 O +ATOM 460 CB ALA B 36 11.605 2.465 0.542 1.00 0.00 C +ATOM 461 H ALA B 36 9.137 1.681 0.962 1.00 0.00 H +ATOM 462 HA ALA B 36 11.080 3.435 2.306 1.00 0.00 H +ATOM 463 HB1 ALA B 36 12.440 3.140 0.466 1.00 0.00 H +ATOM 464 HB2 ALA B 36 11.920 1.555 1.013 1.00 0.00 H +ATOM 465 HB3 ALA B 36 11.229 2.276 -0.447 1.00 0.00 H +ATOM 466 N ILE B 37 9.086 4.391 -0.079 1.00 0.00 N +ATOM 467 CA ILE B 37 8.319 5.476 -0.650 1.00 0.00 C +ATOM 468 C ILE B 37 7.616 6.289 0.423 1.00 0.00 C +ATOM 469 O ILE B 37 7.428 7.493 0.308 1.00 0.00 O +ATOM 470 CB ILE B 37 7.383 4.862 -1.679 1.00 0.00 C +ATOM 471 CG1 ILE B 37 7.828 5.128 -3.111 1.00 0.00 C +ATOM 472 CG2 ILE B 37 5.920 5.251 -1.542 1.00 0.00 C +ATOM 473 CD1 ILE B 37 9.137 4.449 -3.491 1.00 0.00 C +ATOM 474 H ILE B 37 8.704 3.476 -0.223 1.00 0.00 H +ATOM 475 HA ILE B 37 9.002 6.167 -1.136 1.00 0.00 H +ATOM 476 HB ILE B 37 7.413 3.784 -1.563 1.00 0.00 H +ATOM 477 HG12 ILE B 37 7.046 4.799 -3.796 1.00 0.00 H +ATOM 478 HG13 ILE B 37 7.932 6.200 -3.222 1.00 0.00 H +ATOM 479 HG21 ILE B 37 5.545 4.976 -0.572 1.00 0.00 H +ATOM 480 HG22 ILE B 37 5.767 6.304 -1.701 1.00 0.00 H +ATOM 481 HG23 ILE B 37 5.358 4.680 -2.257 1.00 0.00 H +ATOM 482 HD11 ILE B 37 9.340 4.696 -4.508 1.00 0.00 H +ATOM 483 HD12 ILE B 37 9.966 4.757 -2.903 1.00 0.00 H +ATOM 484 HD13 ILE B 37 9.017 3.395 -3.432 1.00 0.00 H +ATOM 485 N ILE B 38 7.146 5.632 1.479 1.00 0.00 N +ATOM 486 CA ILE B 38 6.547 6.274 2.626 1.00 0.00 C +ATOM 487 C ILE B 38 7.581 7.078 3.393 1.00 0.00 C +ATOM 488 O ILE B 38 7.382 8.261 3.618 1.00 0.00 O +ATOM 489 CB ILE B 38 5.800 5.242 3.459 1.00 0.00 C +ATOM 490 CG1 ILE B 38 4.581 4.822 2.662 1.00 0.00 C +ATOM 491 CG2 ILE B 38 5.365 5.844 4.787 1.00 0.00 C +ATOM 492 CD1 ILE B 38 3.657 3.784 3.266 1.00 0.00 C +ATOM 493 H ILE B 38 7.071 4.636 1.397 1.00 0.00 H +ATOM 494 HA ILE B 38 5.813 6.991 2.276 1.00 0.00 H +ATOM 495 HB ILE B 38 6.461 4.397 3.633 1.00 0.00 H +ATOM 496 HG12 ILE B 38 3.993 5.717 2.461 1.00 0.00 H +ATOM 497 HG13 ILE B 38 4.905 4.438 1.706 1.00 0.00 H +ATOM 498 HG21 ILE B 38 4.860 5.080 5.355 1.00 0.00 H +ATOM 499 HG22 ILE B 38 6.189 6.190 5.386 1.00 0.00 H +ATOM 500 HG23 ILE B 38 4.671 6.657 4.630 1.00 0.00 H +ATOM 501 HD11 ILE B 38 2.978 3.469 2.550 1.00 0.00 H +ATOM 502 HD12 ILE B 38 4.201 2.994 3.605 1.00 0.00 H +ATOM 503 HD13 ILE B 38 3.069 4.204 4.014 1.00 0.00 H +ATOM 504 N LYS B 39 8.735 6.499 3.703 1.00 0.00 N +ATOM 505 CA LYS B 39 9.836 7.180 4.339 1.00 0.00 C +ATOM 506 C LYS B 39 10.238 8.438 3.592 1.00 0.00 C +ATOM 507 O LYS B 39 10.445 9.454 4.216 1.00 0.00 O +ATOM 508 CB LYS B 39 10.985 6.205 4.513 1.00 0.00 C +ATOM 509 CG LYS B 39 12.176 6.707 5.300 1.00 0.00 C +ATOM 510 CD LYS B 39 12.003 6.886 6.777 1.00 0.00 C +ATOM 511 CE LYS B 39 11.947 5.568 7.427 1.00 0.00 C +ATOM 512 NZ LYS B 39 11.940 5.696 8.826 1.00 0.00 N +ATOM 513 H LYS B 39 8.799 5.521 3.493 1.00 0.00 H +ATOM 514 HA LYS B 39 9.501 7.479 5.320 1.00 0.00 H +ATOM 515 HB2 LYS B 39 10.606 5.305 4.997 1.00 0.00 H +ATOM 516 HB3 LYS B 39 11.329 5.927 3.532 1.00 0.00 H +ATOM 517 HG2 LYS B 39 12.992 6.000 5.150 1.00 0.00 H +ATOM 518 HG3 LYS B 39 12.504 7.625 4.864 1.00 0.00 H +ATOM 519 HD2 LYS B 39 12.844 7.453 7.178 1.00 0.00 H +ATOM 520 HD3 LYS B 39 11.156 7.460 6.982 1.00 0.00 H +ATOM 521 HE2 LYS B 39 11.055 5.032 7.103 1.00 0.00 H +ATOM 522 HE3 LYS B 39 12.753 5.025 7.121 1.00 0.00 H +ATOM 523 HZ1 LYS B 39 11.675 6.093 9.252 1.00 0.00 H +ATOM 524 HZ2 LYS B 39 11.752 5.305 9.176 1.00 0.00 H +ATOM 525 HZ3 LYS B 39 12.417 5.734 9.109 1.00 0.00 H +ATOM 526 N ALA B 40 10.333 8.363 2.278 1.00 0.00 N +ATOM 527 CA ALA B 40 10.734 9.442 1.413 1.00 0.00 C +ATOM 528 C ALA B 40 9.633 10.408 1.058 1.00 0.00 C +ATOM 529 O ALA B 40 9.905 11.559 0.852 1.00 0.00 O +ATOM 530 CB ALA B 40 11.362 8.838 0.197 1.00 0.00 C +ATOM 531 H ALA B 40 10.102 7.466 1.892 1.00 0.00 H +ATOM 532 HA ALA B 40 11.510 9.984 1.926 1.00 0.00 H +ATOM 533 HB1 ALA B 40 11.521 8.247 0.048 1.00 0.00 H +ATOM 534 HB2 ALA B 40 11.146 8.882 -0.322 1.00 0.00 H +ATOM 535 HB3 ALA B 40 11.839 8.995 0.027 1.00 0.00 H +ATOM 536 N GLY B 41 8.394 9.961 0.979 1.00 0.00 N +ATOM 537 CA GLY B 41 7.212 10.682 0.612 1.00 0.00 C +ATOM 538 C GLY B 41 6.738 11.645 1.665 1.00 0.00 C +ATOM 539 O GLY B 41 6.226 12.694 1.333 1.00 0.00 O +ATOM 540 H GLY B 41 8.262 8.994 1.123 1.00 0.00 H +ATOM 541 HA2 GLY B 41 7.373 11.218 -0.292 1.00 0.00 H +ATOM 542 HA3 GLY B 41 6.424 9.981 0.438 1.00 0.00 H +ATOM 543 N GLY B 42 6.891 11.287 2.926 1.00 0.00 N +ATOM 544 CA GLY B 42 6.433 12.073 4.039 1.00 0.00 C +ATOM 545 C GLY B 42 4.925 12.069 4.178 1.00 0.00 C +ATOM 546 O GLY B 42 4.343 13.107 4.424 1.00 0.00 O +ATOM 547 H GLY B 42 7.367 10.437 3.115 1.00 0.00 H +ATOM 548 HA2 GLY B 42 6.847 11.688 4.954 1.00 0.00 H +ATOM 549 HA3 GLY B 42 6.760 13.085 3.906 1.00 0.00 H +ATOM 550 N TYR B 43 4.296 10.919 3.982 1.00 0.00 N +ATOM 551 CA TYR B 43 2.878 10.709 3.930 1.00 0.00 C +ATOM 552 C TYR B 43 2.107 11.142 5.151 1.00 0.00 C +ATOM 553 O TYR B 43 0.991 11.492 5.058 1.00 0.00 O +ATOM 554 CB TYR B 43 2.642 9.234 3.654 1.00 0.00 C +ATOM 555 CG TYR B 43 2.361 8.815 2.235 1.00 0.00 C +ATOM 556 CD1 TYR B 43 1.136 9.007 1.603 1.00 0.00 C +ATOM 557 CD2 TYR B 43 3.333 8.070 1.578 1.00 0.00 C +ATOM 558 CE1 TYR B 43 0.885 8.397 0.370 1.00 0.00 C +ATOM 559 CE2 TYR B 43 3.091 7.408 0.374 1.00 0.00 C +ATOM 560 CZ TYR B 43 1.857 7.597 -0.246 1.00 0.00 C +ATOM 561 OH TYR B 43 1.609 6.999 -1.437 1.00 0.00 O +ATOM 562 H TYR B 43 4.901 10.138 3.841 1.00 0.00 H +ATOM 563 HA TYR B 43 2.521 11.246 3.066 1.00 0.00 H +ATOM 564 HB2 TYR B 43 3.523 8.690 3.995 1.00 0.00 H +ATOM 565 HB3 TYR B 43 1.814 8.886 4.250 1.00 0.00 H +ATOM 566 HD1 TYR B 43 0.357 9.593 2.036 1.00 0.00 H +ATOM 567 HD2 TYR B 43 4.268 7.945 2.083 1.00 0.00 H +ATOM 568 HE1 TYR B 43 -0.082 8.519 -0.071 1.00 0.00 H +ATOM 569 HE2 TYR B 43 3.852 6.749 0.002 1.00 0.00 H +ATOM 570 HH TYR B 43 2.043 7.508 -2.103 1.00 0.00 H +HETATM 571 N NH2 B 44 2.648 11.167 6.295 1.00 0.00 N +HETATM 572 HN1 NH2 B 44 2.160 11.506 7.086 1.00 0.00 H +HETATM 573 HN2 NH2 B 44 3.530 10.855 6.350 1.00 0.00 H +TER 574 NH2 B 44 +HETATM 575 C ACE C 45 -4.640 13.883 -1.110 1.00 0.00 C +HETATM 576 O ACE C 45 -4.470 14.844 -0.454 1.00 0.00 O +HETATM 577 CH3 ACE C 45 -3.485 13.025 -1.525 1.00 0.00 C +HETATM 578 H1 ACE C 45 -3.056 13.258 -1.943 1.00 0.00 H +HETATM 579 H2 ACE C 45 -3.050 12.813 -1.089 1.00 0.00 H +HETATM 580 H3 ACE C 45 -3.570 12.429 -1.811 1.00 0.00 H +ATOM 581 N ALA C 46 -5.814 13.542 -1.484 1.00 0.00 N +ATOM 582 CA ALA C 46 -7.031 14.237 -1.185 1.00 0.00 C +ATOM 583 C ALA C 46 -7.831 13.627 -0.062 1.00 0.00 C +ATOM 584 O ALA C 46 -8.378 14.323 0.770 1.00 0.00 O +ATOM 585 CB ALA C 46 -7.844 14.324 -2.450 1.00 0.00 C +ATOM 586 H ALA C 46 -5.866 12.695 -1.986 1.00 0.00 H +ATOM 587 HA ALA C 46 -6.821 15.249 -0.902 1.00 0.00 H +ATOM 588 HB1 ALA C 46 -7.302 14.766 -3.255 1.00 0.00 H +ATOM 589 HB2 ALA C 46 -8.156 13.337 -2.719 1.00 0.00 H +ATOM 590 HB3 ALA C 46 -8.709 14.911 -2.278 1.00 0.00 H +ATOM 591 N LYS C 47 -7.983 12.314 -0.052 1.00 0.00 N +ATOM 592 CA LYS C 47 -8.894 11.624 0.815 1.00 0.00 C +ATOM 593 C LYS C 47 -8.485 10.224 1.237 1.00 0.00 C +ATOM 594 O LYS C 47 -8.419 9.902 2.414 1.00 0.00 O +ATOM 595 CB LYS C 47 -10.232 11.647 0.112 1.00 0.00 C +ATOM 596 CG LYS C 47 -11.391 11.171 0.939 1.00 0.00 C +ATOM 597 CD LYS C 47 -11.752 12.038 2.075 1.00 0.00 C +ATOM 598 CE LYS C 47 -12.250 13.313 1.638 1.00 0.00 C +ATOM 599 NZ LYS C 47 -12.658 14.087 2.719 1.00 0.00 N +ATOM 600 H LYS C 47 -7.548 11.802 -0.790 1.00 0.00 H +ATOM 601 HA LYS C 47 -8.991 12.174 1.738 1.00 0.00 H +ATOM 602 HB2 LYS C 47 -10.436 12.654 -0.253 1.00 0.00 H +ATOM 603 HB3 LYS C 47 -10.137 10.976 -0.727 1.00 0.00 H +ATOM 604 HG2 LYS C 47 -12.257 11.079 0.285 1.00 0.00 H +ATOM 605 HG3 LYS C 47 -11.216 10.216 1.327 1.00 0.00 H +ATOM 606 HD2 LYS C 47 -12.491 11.544 2.705 1.00 0.00 H +ATOM 607 HD3 LYS C 47 -10.896 12.192 2.628 1.00 0.00 H +ATOM 608 HE2 LYS C 47 -11.489 13.836 1.060 1.00 0.00 H +ATOM 609 HE3 LYS C 47 -13.057 13.169 1.054 1.00 0.00 H +ATOM 610 HZ1 LYS C 47 -11.989 14.227 3.299 1.00 0.00 H +ATOM 611 HZ2 LYS C 47 -12.968 14.906 2.486 1.00 0.00 H +ATOM 612 HZ3 LYS C 47 -13.371 13.709 3.229 1.00 0.00 H +ATOM 613 N ALA C 48 -8.327 9.365 0.234 1.00 0.00 N +ATOM 614 CA ALA C 48 -8.031 7.967 0.383 1.00 0.00 C +ATOM 615 C ALA C 48 -6.655 7.772 0.996 1.00 0.00 C +ATOM 616 O ALA C 48 -6.366 6.735 1.575 1.00 0.00 O +ATOM 617 CB ALA C 48 -8.098 7.317 -0.982 1.00 0.00 C +ATOM 618 H ALA C 48 -8.442 9.720 -0.679 1.00 0.00 H +ATOM 619 HA ALA C 48 -8.753 7.524 1.044 1.00 0.00 H +ATOM 620 HB1 ALA C 48 -8.032 6.257 -0.901 1.00 0.00 H +ATOM 621 HB2 ALA C 48 -8.985 7.607 -1.502 1.00 0.00 H +ATOM 622 HB3 ALA C 48 -7.298 7.641 -1.608 1.00 0.00 H +ATOM 623 N ALA C 49 -5.823 8.803 0.914 1.00 0.00 N +ATOM 624 CA ALA C 49 -4.432 8.785 1.304 1.00 0.00 C +ATOM 625 C ALA C 49 -4.279 8.567 2.799 1.00 0.00 C +ATOM 626 O ALA C 49 -4.136 7.450 3.262 1.00 0.00 O +ATOM 627 CB ALA C 49 -3.737 10.005 0.717 1.00 0.00 C +ATOM 628 H ALA C 49 -6.219 9.606 0.468 1.00 0.00 H +ATOM 629 HA ALA C 49 -3.945 7.921 0.868 1.00 0.00 H +ATOM 630 HB1 ALA C 49 -4.145 10.915 1.087 1.00 0.00 H +ATOM 631 HB2 ALA C 49 -2.692 9.937 0.927 1.00 0.00 H +ATOM 632 HB3 ALA C 49 -3.850 9.972 -0.350 1.00 0.00 H +ATOM 633 N ALA C 50 -4.377 9.633 3.585 1.00 0.00 N +ATOM 634 CA ALA C 50 -4.128 9.582 5.007 1.00 0.00 C +ATOM 635 C ALA C 50 -5.165 8.820 5.802 1.00 0.00 C +ATOM 636 O ALA C 50 -5.074 8.785 7.015 1.00 0.00 O +ATOM 637 CB ALA C 50 -3.876 10.996 5.488 1.00 0.00 C +ATOM 638 H ALA C 50 -4.632 10.495 3.155 1.00 0.00 H +ATOM 639 HA ALA C 50 -3.210 9.010 5.085 1.00 0.00 H +ATOM 640 HB1 ALA C 50 -3.187 11.397 5.078 1.00 0.00 H +ATOM 641 HB2 ALA C 50 -4.570 11.561 5.352 1.00 0.00 H +ATOM 642 HB3 ALA C 50 -3.694 11.049 6.384 1.00 0.00 H +ATOM 643 N ALA C 51 -6.135 8.150 5.191 1.00 0.00 N +ATOM 644 CA ALA C 51 -6.996 7.138 5.747 1.00 0.00 C +ATOM 645 C ALA C 51 -6.378 5.766 5.586 1.00 0.00 C +ATOM 646 O ALA C 51 -6.214 5.070 6.550 1.00 0.00 O +ATOM 647 CB ALA C 51 -8.360 7.174 5.091 1.00 0.00 C +ATOM 648 H ALA C 51 -6.135 8.249 4.203 1.00 0.00 H +ATOM 649 HA ALA C 51 -7.134 7.301 6.806 1.00 0.00 H +ATOM 650 HB1 ALA C 51 -8.767 8.155 5.207 1.00 0.00 H +ATOM 651 HB2 ALA C 51 -8.308 6.957 4.054 1.00 0.00 H +ATOM 652 HB3 ALA C 51 -8.996 6.440 5.542 1.00 0.00 H +ATOM 653 N ALA C 52 -6.021 5.353 4.386 1.00 0.00 N +ATOM 654 CA ALA C 52 -5.583 4.003 4.114 1.00 0.00 C +ATOM 655 C ALA C 52 -4.119 3.799 4.419 1.00 0.00 C +ATOM 656 O ALA C 52 -3.743 2.776 4.935 1.00 0.00 O +ATOM 657 CB ALA C 52 -5.859 3.682 2.658 1.00 0.00 C +ATOM 658 H ALA C 52 -5.939 6.012 3.643 1.00 0.00 H +ATOM 659 HA ALA C 52 -6.162 3.329 4.737 1.00 0.00 H +ATOM 660 HB1 ALA C 52 -5.772 2.631 2.513 1.00 0.00 H +ATOM 661 HB2 ALA C 52 -6.823 4.027 2.359 1.00 0.00 H +ATOM 662 HB3 ALA C 52 -5.092 4.122 2.055 1.00 0.00 H +ATOM 663 N ILE C 53 -3.314 4.821 4.162 1.00 0.00 N +ATOM 664 CA ILE C 53 -1.901 4.822 4.452 1.00 0.00 C +ATOM 665 C ILE C 53 -1.614 4.755 5.938 1.00 0.00 C +ATOM 666 O ILE C 53 -0.698 4.068 6.376 1.00 0.00 O +ATOM 667 CB ILE C 53 -1.221 6.076 3.925 1.00 0.00 C +ATOM 668 CG1 ILE C 53 -1.391 6.294 2.433 1.00 0.00 C +ATOM 669 CG2 ILE C 53 0.260 6.085 4.260 1.00 0.00 C +ATOM 670 CD1 ILE C 53 -0.685 5.312 1.533 1.00 0.00 C +ATOM 671 H ILE C 53 -3.683 5.642 3.725 1.00 0.00 H +ATOM 672 HA ILE C 53 -1.448 3.941 4.004 1.00 0.00 H +ATOM 673 HB ILE C 53 -1.630 6.900 4.499 1.00 0.00 H +ATOM 674 HG12 ILE C 53 -2.456 6.255 2.201 1.00 0.00 H +ATOM 675 HG13 ILE C 53 -1.075 7.295 2.219 1.00 0.00 H +ATOM 676 HG21 ILE C 53 0.398 6.277 5.313 1.00 0.00 H +ATOM 677 HG22 ILE C 53 0.707 5.151 3.994 1.00 0.00 H +ATOM 678 HG23 ILE C 53 0.721 6.876 3.703 1.00 0.00 H +ATOM 679 HD11 ILE C 53 0.346 5.322 1.701 1.00 0.00 H +ATOM 680 HD12 ILE C 53 -1.057 4.355 1.730 1.00 0.00 H +ATOM 681 HD13 ILE C 53 -0.897 5.559 0.512 1.00 0.00 H +ATOM 682 N LYS C 54 -2.428 5.429 6.748 1.00 0.00 N +ATOM 683 CA LYS C 54 -2.364 5.430 8.189 1.00 0.00 C +ATOM 684 C LYS C 54 -2.671 4.051 8.742 1.00 0.00 C +ATOM 685 O LYS C 54 -1.974 3.606 9.637 1.00 0.00 O +ATOM 686 CB LYS C 54 -3.336 6.478 8.712 1.00 0.00 C +ATOM 687 CG LYS C 54 -2.692 7.839 8.915 1.00 0.00 C +ATOM 688 CD LYS C 54 -2.065 8.041 10.061 1.00 0.00 C +ATOM 689 CE LYS C 54 -1.608 9.448 10.284 1.00 0.00 C +ATOM 690 NZ LYS C 54 -0.567 9.944 9.610 1.00 0.00 N +ATOM 691 H LYS C 54 -3.156 5.942 6.309 1.00 0.00 H +ATOM 692 HA LYS C 54 -1.340 5.610 8.476 1.00 0.00 H +ATOM 693 HB2 LYS C 54 -4.171 6.572 8.018 1.00 0.00 H +ATOM 694 HB3 LYS C 54 -3.736 6.163 9.658 1.00 0.00 H +ATOM 695 HG2 LYS C 54 -1.983 7.998 8.102 1.00 0.00 H +ATOM 696 HG3 LYS C 54 -3.325 8.530 8.866 1.00 0.00 H +ATOM 697 HD2 LYS C 54 -2.731 7.763 10.878 1.00 0.00 H +ATOM 698 HD3 LYS C 54 -1.354 7.444 10.088 1.00 0.00 H +ATOM 699 HE2 LYS C 54 -2.459 10.096 10.073 1.00 0.00 H +ATOM 700 HE3 LYS C 54 -1.408 9.559 11.194 1.00 0.00 H +ATOM 701 HZ1 LYS C 54 -0.679 9.896 8.877 1.00 0.00 H +ATOM 702 HZ2 LYS C 54 -0.298 10.764 9.769 1.00 0.00 H +ATOM 703 HZ3 LYS C 54 0.036 9.555 9.715 1.00 0.00 H +ATOM 704 N ALA C 55 -3.616 3.345 8.133 1.00 0.00 N +ATOM 705 CA ALA C 55 -3.817 1.932 8.337 1.00 0.00 C +ATOM 706 C ALA C 55 -2.600 1.134 7.902 1.00 0.00 C +ATOM 707 O ALA C 55 -2.075 0.344 8.678 1.00 0.00 O +ATOM 708 CB ALA C 55 -5.122 1.514 7.682 1.00 0.00 C +ATOM 709 H ALA C 55 -4.208 3.821 7.478 1.00 0.00 H +ATOM 710 HA ALA C 55 -3.918 1.738 9.394 1.00 0.00 H +ATOM 711 HB1 ALA C 55 -5.142 1.668 6.768 1.00 0.00 H +ATOM 712 HB2 ALA C 55 -5.309 0.598 7.812 1.00 0.00 H +ATOM 713 HB3 ALA C 55 -5.864 1.928 8.045 1.00 0.00 H +ATOM 714 N ILE C 56 -2.103 1.320 6.682 1.00 0.00 N +ATOM 715 CA ILE C 56 -1.072 0.502 6.086 1.00 0.00 C +ATOM 716 C ILE C 56 0.251 0.630 6.821 1.00 0.00 C +ATOM 717 O ILE C 56 0.836 -0.388 7.162 1.00 0.00 O +ATOM 718 CB ILE C 56 -0.940 0.666 4.579 1.00 0.00 C +ATOM 719 CG1 ILE C 56 -0.778 -0.724 3.995 1.00 0.00 C +ATOM 720 CG2 ILE C 56 0.208 1.550 4.129 1.00 0.00 C +ATOM 721 CD1 ILE C 56 -0.519 -0.842 2.511 1.00 0.00 C +ATOM 722 H ILE C 56 -2.419 2.092 6.137 1.00 0.00 H +ATOM 723 HA ILE C 56 -1.339 -0.536 6.255 1.00 0.00 H +ATOM 724 HB ILE C 56 -1.874 1.073 4.211 1.00 0.00 H +ATOM 725 HG12 ILE C 56 0.025 -1.235 4.527 1.00 0.00 H +ATOM 726 HG13 ILE C 56 -1.707 -1.230 4.198 1.00 0.00 H +ATOM 727 HG21 ILE C 56 1.145 1.063 4.350 1.00 0.00 H +ATOM 728 HG22 ILE C 56 0.176 1.774 3.068 1.00 0.00 H +ATOM 729 HG23 ILE C 56 0.190 2.509 4.628 1.00 0.00 H +ATOM 730 HD11 ILE C 56 -1.237 -0.292 1.950 1.00 0.00 H +ATOM 731 HD12 ILE C 56 0.478 -0.534 2.305 1.00 0.00 H +ATOM 732 HD13 ILE C 56 -0.613 -1.868 2.231 1.00 0.00 H +ATOM 733 N ALA C 57 0.660 1.835 7.217 1.00 0.00 N +ATOM 734 CA ALA C 57 1.935 1.966 7.884 1.00 0.00 C +ATOM 735 C ALA C 57 1.986 1.265 9.228 1.00 0.00 C +ATOM 736 O ALA C 57 3.054 0.869 9.666 1.00 0.00 O +ATOM 737 CB ALA C 57 2.320 3.436 7.884 1.00 0.00 C +ATOM 738 H ALA C 57 0.067 2.601 6.955 1.00 0.00 H +ATOM 739 HA ALA C 57 2.652 1.443 7.265 1.00 0.00 H +ATOM 740 HB1 ALA C 57 2.193 3.822 6.916 1.00 0.00 H +ATOM 741 HB2 ALA C 57 1.673 3.961 8.526 1.00 0.00 H +ATOM 742 HB3 ALA C 57 3.316 3.561 8.189 1.00 0.00 H +ATOM 743 N ALA C 58 0.842 1.082 9.877 1.00 0.00 N +ATOM 744 CA ALA C 58 0.648 0.318 11.086 1.00 0.00 C +ATOM 745 C ALA C 58 0.503 -1.167 10.827 1.00 0.00 C +ATOM 746 O ALA C 58 1.168 -1.976 11.451 1.00 0.00 O +ATOM 747 CB ALA C 58 -0.556 0.873 11.820 1.00 0.00 C +ATOM 748 H ALA C 58 0.058 1.365 9.321 1.00 0.00 H +ATOM 749 HA ALA C 58 1.513 0.445 11.720 1.00 0.00 H +ATOM 750 HB1 ALA C 58 -0.629 0.389 12.777 1.00 0.00 H +ATOM 751 HB2 ALA C 58 -0.452 1.933 11.999 1.00 0.00 H +ATOM 752 HB3 ALA C 58 -1.461 0.711 11.264 1.00 0.00 H +ATOM 753 N ILE C 59 -0.305 -1.533 9.834 1.00 0.00 N +ATOM 754 CA ILE C 59 -0.502 -2.880 9.356 1.00 0.00 C +ATOM 755 C ILE C 59 0.785 -3.496 8.838 1.00 0.00 C +ATOM 756 O ILE C 59 0.999 -4.682 9.044 1.00 0.00 O +ATOM 757 CB ILE C 59 -1.619 -2.922 8.326 1.00 0.00 C +ATOM 758 CG1 ILE C 59 -2.976 -2.705 8.970 1.00 0.00 C +ATOM 759 CG2 ILE C 59 -1.632 -4.215 7.536 1.00 0.00 C +ATOM 760 CD1 ILE C 59 -4.076 -2.307 8.003 1.00 0.00 C +ATOM 761 H ILE C 59 -0.716 -0.777 9.326 1.00 0.00 H +ATOM 762 HA ILE C 59 -0.799 -3.504 10.193 1.00 0.00 H +ATOM 763 HB ILE C 59 -1.462 -2.111 7.629 1.00 0.00 H +ATOM 764 HG12 ILE C 59 -3.269 -3.608 9.505 1.00 0.00 H +ATOM 765 HG13 ILE C 59 -2.891 -1.896 9.674 1.00 0.00 H +ATOM 766 HG21 ILE C 59 -1.623 -5.060 8.199 1.00 0.00 H +ATOM 767 HG22 ILE C 59 -2.509 -4.251 6.909 1.00 0.00 H +ATOM 768 HG23 ILE C 59 -0.779 -4.236 6.896 1.00 0.00 H +ATOM 769 HD11 ILE C 59 -3.804 -1.439 7.457 1.00 0.00 H +ATOM 770 HD12 ILE C 59 -4.360 -3.120 7.384 1.00 0.00 H +ATOM 771 HD13 ILE C 59 -4.912 -2.017 8.585 1.00 0.00 H +ATOM 772 N ILE C 60 1.680 -2.718 8.230 1.00 0.00 N +ATOM 773 CA ILE C 60 2.959 -3.177 7.733 1.00 0.00 C +ATOM 774 C ILE C 60 3.830 -3.702 8.857 1.00 0.00 C +ATOM 775 O ILE C 60 4.310 -4.827 8.808 1.00 0.00 O +ATOM 776 CB ILE C 60 3.592 -2.050 6.929 1.00 0.00 C +ATOM 777 CG1 ILE C 60 2.912 -2.013 5.574 1.00 0.00 C +ATOM 778 CG2 ILE C 60 5.104 -2.148 6.817 1.00 0.00 C +ATOM 779 CD1 ILE C 60 3.525 -1.065 4.563 1.00 0.00 C +ATOM 780 H ILE C 60 1.410 -1.763 8.098 1.00 0.00 H +ATOM 781 HA ILE C 60 2.795 -4.023 7.074 1.00 0.00 H +ATOM 782 HB ILE C 60 3.361 -1.137 7.467 1.00 0.00 H +ATOM 783 HG12 ILE C 60 2.921 -3.020 5.155 1.00 0.00 H +ATOM 784 HG13 ILE C 60 1.880 -1.738 5.715 1.00 0.00 H +ATOM 785 HG21 ILE C 60 5.580 -2.171 7.783 1.00 0.00 H +ATOM 786 HG22 ILE C 60 5.418 -3.006 6.246 1.00 0.00 H +ATOM 787 HG23 ILE C 60 5.510 -1.273 6.339 1.00 0.00 H +ATOM 788 HD11 ILE C 60 3.576 -0.098 4.987 1.00 0.00 H +ATOM 789 HD12 ILE C 60 4.498 -1.395 4.279 1.00 0.00 H +ATOM 790 HD13 ILE C 60 2.917 -1.096 3.705 1.00 0.00 H +ATOM 791 N LYS C 61 3.965 -2.886 9.897 1.00 0.00 N +ATOM 792 CA LYS C 61 4.641 -3.186 11.135 1.00 0.00 C +ATOM 793 C LYS C 61 4.034 -4.350 11.898 1.00 0.00 C +ATOM 794 O LYS C 61 4.752 -5.232 12.338 1.00 0.00 O +ATOM 795 CB LYS C 61 4.638 -1.898 11.943 1.00 0.00 C +ATOM 796 CG LYS C 61 5.766 -0.989 11.565 1.00 0.00 C +ATOM 797 CD LYS C 61 6.006 0.121 12.543 1.00 0.00 C +ATOM 798 CE LYS C 61 4.919 1.125 12.624 1.00 0.00 C +ATOM 799 NZ LYS C 61 5.075 2.073 13.657 1.00 0.00 N +ATOM 800 H LYS C 61 3.513 -2.010 9.782 1.00 0.00 H +ATOM 801 HA LYS C 61 5.661 -3.507 10.959 1.00 0.00 H +ATOM 802 HB2 LYS C 61 3.686 -1.382 11.821 1.00 0.00 H +ATOM 803 HB3 LYS C 61 4.758 -2.158 12.973 1.00 0.00 H +ATOM 804 HG2 LYS C 61 6.677 -1.580 11.464 1.00 0.00 H +ATOM 805 HG3 LYS C 61 5.577 -0.547 10.631 1.00 0.00 H +ATOM 806 HD2 LYS C 61 6.161 -0.310 13.532 1.00 0.00 H +ATOM 807 HD3 LYS C 61 6.902 0.621 12.273 1.00 0.00 H +ATOM 808 HE2 LYS C 61 4.830 1.640 11.668 1.00 0.00 H +ATOM 809 HE3 LYS C 61 4.021 0.614 12.816 1.00 0.00 H +ATOM 810 HZ1 LYS C 61 5.134 1.638 14.503 1.00 0.00 H +ATOM 811 HZ2 LYS C 61 5.890 2.578 13.516 1.00 0.00 H +ATOM 812 HZ3 LYS C 61 4.321 2.699 13.744 1.00 0.00 H +ATOM 813 N ALA C 62 2.712 -4.392 12.021 1.00 0.00 N +ATOM 814 CA ALA C 62 1.999 -5.490 12.632 1.00 0.00 C +ATOM 815 C ALA C 62 2.116 -6.777 11.842 1.00 0.00 C +ATOM 816 O ALA C 62 2.232 -7.831 12.426 1.00 0.00 O +ATOM 817 CB ALA C 62 0.550 -5.100 12.839 1.00 0.00 C +ATOM 818 H ALA C 62 2.183 -3.677 11.567 1.00 0.00 H +ATOM 819 HA ALA C 62 2.440 -5.652 13.607 1.00 0.00 H +ATOM 820 HB1 ALA C 62 0.495 -4.218 13.450 1.00 0.00 H +ATOM 821 HB2 ALA C 62 0.075 -4.942 11.897 1.00 0.00 H +ATOM 822 HB3 ALA C 62 0.024 -5.891 13.341 1.00 0.00 H +ATOM 823 N GLY C 63 2.171 -6.689 10.526 1.00 0.00 N +ATOM 824 CA GLY C 63 2.303 -7.771 9.582 1.00 0.00 C +ATOM 825 C GLY C 63 3.695 -8.364 9.561 1.00 0.00 C +ATOM 826 O GLY C 63 3.880 -9.529 9.316 1.00 0.00 O +ATOM 827 H GLY C 63 2.051 -5.762 10.162 1.00 0.00 H +ATOM 828 HA2 GLY C 63 1.593 -8.537 9.845 1.00 0.00 H +ATOM 829 HA3 GLY C 63 2.109 -7.406 8.591 1.00 0.00 H +ATOM 830 N GLY C 64 4.730 -7.578 9.791 1.00 0.00 N +ATOM 831 CA GLY C 64 6.095 -8.052 9.826 1.00 0.00 C +ATOM 832 C GLY C 64 6.819 -8.016 8.504 1.00 0.00 C +ATOM 833 O GLY C 64 7.753 -8.775 8.307 1.00 0.00 O +ATOM 834 H GLY C 64 4.518 -6.621 9.956 1.00 0.00 H +ATOM 835 HA2 GLY C 64 6.668 -7.451 10.495 1.00 0.00 H +ATOM 836 HA3 GLY C 64 6.139 -9.046 10.202 1.00 0.00 H +ATOM 837 N TYR C 65 6.422 -7.147 7.583 1.00 0.00 N +ATOM 838 CA TYR C 65 7.005 -6.979 6.276 1.00 0.00 C +ATOM 839 C TYR C 65 8.456 -6.577 6.278 1.00 0.00 C +ATOM 840 O TYR C 65 9.193 -6.945 5.441 1.00 0.00 O +ATOM 841 CB TYR C 65 6.172 -5.927 5.565 1.00 0.00 C +ATOM 842 CG TYR C 65 4.952 -6.385 4.821 1.00 0.00 C +ATOM 843 CD1 TYR C 65 4.943 -7.423 3.889 1.00 0.00 C +ATOM 844 CD2 TYR C 65 3.828 -5.582 5.007 1.00 0.00 C +ATOM 845 CE1 TYR C 65 3.763 -7.641 3.175 1.00 0.00 C +ATOM 846 CE2 TYR C 65 2.647 -5.786 4.289 1.00 0.00 C +ATOM 847 CZ TYR C 65 2.637 -6.816 3.339 1.00 0.00 C +ATOM 848 OH TYR C 65 1.508 -7.061 2.620 1.00 0.00 O +ATOM 849 H TYR C 65 5.710 -6.490 7.822 1.00 0.00 H +ATOM 850 HA TYR C 65 6.888 -7.913 5.744 1.00 0.00 H +ATOM 851 HB2 TYR C 65 5.859 -5.201 6.315 1.00 0.00 H +ATOM 852 HB3 TYR C 65 6.741 -5.382 4.828 1.00 0.00 H +ATOM 853 HD1 TYR C 65 5.805 -8.022 3.668 1.00 0.00 H +ATOM 854 HD2 TYR C 65 3.864 -4.761 5.688 1.00 0.00 H +ATOM 855 HE1 TYR C 65 3.721 -8.436 2.462 1.00 0.00 H +ATOM 856 HE2 TYR C 65 1.814 -5.132 4.427 1.00 0.00 H +ATOM 857 HH TYR C 65 0.813 -7.357 3.178 1.00 0.00 H +HETATM 858 N NH2 C 66 8.910 -5.883 7.254 1.00 0.00 N +HETATM 859 HN1 NH2 C 66 9.868 -5.695 7.276 1.00 0.00 H +HETATM 860 HN2 NH2 C 66 8.299 -5.612 7.911 1.00 0.00 H +TER 861 NH2 C 66 +HETATM 862 C ACE D 67 4.984 -11.665 5.498 1.00 0.00 C +HETATM 863 O ACE D 67 4.222 -11.396 4.593 1.00 0.00 O +HETATM 864 CH3 ACE D 67 5.791 -10.600 6.195 1.00 0.00 C +HETATM 865 H1 ACE D 67 6.177 -10.331 6.065 1.00 0.00 H +HETATM 866 H2 ACE D 67 5.695 -10.161 6.386 1.00 0.00 H +HETATM 867 H3 ACE D 67 6.066 -10.550 6.615 1.00 0.00 H +ATOM 868 N ALA D 68 5.109 -12.910 5.920 1.00 0.00 N +ATOM 869 CA ALA D 68 4.510 -14.069 5.354 1.00 0.00 C +ATOM 870 C ALA D 68 3.011 -14.028 5.172 1.00 0.00 C +ATOM 871 O ALA D 68 2.528 -14.393 4.155 1.00 0.00 O +ATOM 872 CB ALA D 68 4.860 -15.217 6.256 1.00 0.00 C +ATOM 873 H ALA D 68 5.706 -13.051 6.684 1.00 0.00 H +ATOM 874 HA ALA D 68 4.977 -14.248 4.404 1.00 0.00 H +ATOM 875 HB1 ALA D 68 4.493 -15.045 7.247 1.00 0.00 H +ATOM 876 HB2 ALA D 68 4.386 -16.111 5.925 1.00 0.00 H +ATOM 877 HB3 ALA D 68 5.919 -15.357 6.278 1.00 0.00 H +ATOM 878 N LYS D 69 2.243 -13.520 6.098 1.00 0.00 N +ATOM 879 CA LYS D 69 0.805 -13.427 6.086 1.00 0.00 C +ATOM 880 C LYS D 69 0.282 -12.027 5.891 1.00 0.00 C +ATOM 881 O LYS D 69 -0.774 -11.846 5.307 1.00 0.00 O +ATOM 882 CB LYS D 69 0.258 -13.877 7.403 1.00 0.00 C +ATOM 883 CG LYS D 69 0.551 -15.285 7.748 1.00 0.00 C +ATOM 884 CD LYS D 69 -0.284 -15.907 8.828 1.00 0.00 C +ATOM 885 CE LYS D 69 -0.108 -15.281 10.107 1.00 0.00 C +ATOM 886 NZ LYS D 69 -0.853 -15.930 11.120 1.00 0.00 N +ATOM 887 H LYS D 69 2.743 -13.230 6.877 1.00 0.00 H +ATOM 888 HA LYS D 69 0.375 -14.042 5.324 1.00 0.00 H +ATOM 889 HB2 LYS D 69 0.620 -13.223 8.196 1.00 0.00 H +ATOM 890 HB3 LYS D 69 -0.791 -13.794 7.327 1.00 0.00 H +ATOM 891 HG2 LYS D 69 0.446 -15.887 6.845 1.00 0.00 H +ATOM 892 HG3 LYS D 69 1.552 -15.339 8.043 1.00 0.00 H +ATOM 893 HD2 LYS D 69 -1.334 -15.853 8.540 1.00 0.00 H +ATOM 894 HD3 LYS D 69 -0.052 -16.909 8.944 1.00 0.00 H +ATOM 895 HE2 LYS D 69 0.948 -15.298 10.376 1.00 0.00 H +ATOM 896 HE3 LYS D 69 -0.368 -14.300 10.033 1.00 0.00 H +ATOM 897 HZ1 LYS D 69 -0.595 -16.843 11.265 1.00 0.00 H +ATOM 898 HZ2 LYS D 69 -0.726 -15.478 11.951 1.00 0.00 H +ATOM 899 HZ3 LYS D 69 -1.800 -15.913 10.919 1.00 0.00 H +ATOM 900 N ALA D 70 1.087 -11.031 6.253 1.00 0.00 N +ATOM 901 CA ALA D 70 0.950 -9.647 5.879 1.00 0.00 C +ATOM 902 C ALA D 70 0.589 -9.505 4.415 1.00 0.00 C +ATOM 903 O ALA D 70 -0.196 -8.644 4.039 1.00 0.00 O +ATOM 904 CB ALA D 70 2.248 -8.932 6.199 1.00 0.00 C +ATOM 905 H ALA D 70 1.925 -11.304 6.704 1.00 0.00 H +ATOM 906 HA ALA D 70 0.161 -9.208 6.478 1.00 0.00 H +ATOM 907 HB1 ALA D 70 2.641 -9.192 6.865 1.00 0.00 H +ATOM 908 HB2 ALA D 70 2.832 -9.011 5.659 1.00 0.00 H +ATOM 909 HB3 ALA D 70 2.278 -8.139 6.310 1.00 0.00 H +ATOM 910 N ALA D 71 1.131 -10.409 3.604 1.00 0.00 N +ATOM 911 CA ALA D 71 1.043 -10.425 2.162 1.00 0.00 C +ATOM 912 C ALA D 71 -0.244 -10.976 1.576 1.00 0.00 C +ATOM 913 O ALA D 71 -0.434 -10.903 0.377 1.00 0.00 O +ATOM 914 CB ALA D 71 2.270 -11.117 1.596 1.00 0.00 C +ATOM 915 H ALA D 71 1.603 -11.158 4.063 1.00 0.00 H +ATOM 916 HA ALA D 71 1.011 -9.387 1.851 1.00 0.00 H +ATOM 917 HB1 ALA D 71 2.319 -11.059 0.530 1.00 0.00 H +ATOM 918 HB2 ALA D 71 3.147 -10.673 2.022 1.00 0.00 H +ATOM 919 HB3 ALA D 71 2.293 -12.157 1.862 1.00 0.00 H +ATOM 920 N ALA D 72 -1.199 -11.435 2.380 1.00 0.00 N +ATOM 921 CA ALA D 72 -2.604 -11.404 2.065 1.00 0.00 C +ATOM 922 C ALA D 72 -3.353 -10.385 2.899 1.00 0.00 C +ATOM 923 O ALA D 72 -3.972 -9.471 2.372 1.00 0.00 O +ATOM 924 CB ALA D 72 -3.150 -12.806 2.176 1.00 0.00 C +ATOM 925 H ALA D 72 -0.968 -11.574 3.341 1.00 0.00 H +ATOM 926 HA ALA D 72 -2.752 -11.043 1.053 1.00 0.00 H +ATOM 927 HB1 ALA D 72 -4.191 -12.809 1.965 1.00 0.00 H +ATOM 928 HB2 ALA D 72 -2.655 -13.477 1.501 1.00 0.00 H +ATOM 929 HB3 ALA D 72 -2.980 -13.156 3.153 1.00 0.00 H +ATOM 930 N ALA D 73 -3.263 -10.475 4.223 1.00 0.00 N +ATOM 931 CA ALA D 73 -4.012 -9.744 5.219 1.00 0.00 C +ATOM 932 C ALA D 73 -3.974 -8.233 5.060 1.00 0.00 C +ATOM 933 O ALA D 73 -5.004 -7.615 5.283 1.00 0.00 O +ATOM 934 CB ALA D 73 -3.578 -10.145 6.615 1.00 0.00 C +ATOM 935 H ALA D 73 -2.639 -11.181 4.549 1.00 0.00 H +ATOM 936 HA ALA D 73 -5.051 -10.025 5.111 1.00 0.00 H +ATOM 937 HB1 ALA D 73 -3.756 -11.183 6.773 1.00 0.00 H +ATOM 938 HB2 ALA D 73 -2.549 -9.934 6.782 1.00 0.00 H +ATOM 939 HB3 ALA D 73 -4.123 -9.578 7.326 1.00 0.00 H +ATOM 940 N ALA D 74 -2.846 -7.654 4.665 1.00 0.00 N +ATOM 941 CA ALA D 74 -2.773 -6.223 4.461 1.00 0.00 C +ATOM 942 C ALA D 74 -3.363 -5.863 3.111 1.00 0.00 C +ATOM 943 O ALA D 74 -4.208 -4.988 2.980 1.00 0.00 O +ATOM 944 CB ALA D 74 -1.348 -5.703 4.552 1.00 0.00 C +ATOM 945 H ALA D 74 -2.080 -8.232 4.373 1.00 0.00 H +ATOM 946 HA ALA D 74 -3.379 -5.734 5.212 1.00 0.00 H +ATOM 947 HB1 ALA D 74 -0.898 -6.063 5.462 1.00 0.00 H +ATOM 948 HB2 ALA D 74 -0.799 -6.070 3.706 1.00 0.00 H +ATOM 949 HB3 ALA D 74 -1.343 -4.626 4.517 1.00 0.00 H +ATOM 950 N ILE D 75 -2.987 -6.613 2.079 1.00 0.00 N +ATOM 951 CA ILE D 75 -3.394 -6.427 0.705 1.00 0.00 C +ATOM 952 C ILE D 75 -4.895 -6.571 0.523 1.00 0.00 C +ATOM 953 O ILE D 75 -5.501 -5.863 -0.266 1.00 0.00 O +ATOM 954 CB ILE D 75 -2.699 -7.471 -0.156 1.00 0.00 C +ATOM 955 CG1 ILE D 75 -1.197 -7.542 0.055 1.00 0.00 C +ATOM 956 CG2 ILE D 75 -3.080 -7.321 -1.612 1.00 0.00 C +ATOM 957 CD1 ILE D 75 -0.498 -6.217 -0.181 1.00 0.00 C +ATOM 958 H ILE D 75 -2.405 -7.403 2.263 1.00 0.00 H +ATOM 959 HA ILE D 75 -3.119 -5.430 0.381 1.00 0.00 H +ATOM 960 HB ILE D 75 -3.116 -8.416 0.163 1.00 0.00 H +ATOM 961 HG12 ILE D 75 -0.984 -7.902 1.062 1.00 0.00 H +ATOM 962 HG13 ILE D 75 -0.783 -8.234 -0.660 1.00 0.00 H +ATOM 963 HG21 ILE D 75 -4.060 -7.602 -1.759 1.00 0.00 H +ATOM 964 HG22 ILE D 75 -2.909 -6.364 -1.962 1.00 0.00 H +ATOM 965 HG23 ILE D 75 -2.483 -7.984 -2.149 1.00 0.00 H +ATOM 966 HD11 ILE D 75 -0.793 -5.520 0.562 1.00 0.00 H +ATOM 967 HD12 ILE D 75 0.550 -6.388 -0.161 1.00 0.00 H +ATOM 968 HD13 ILE D 75 -0.772 -5.816 -1.116 1.00 0.00 H +ATOM 969 N LYS D 76 -5.513 -7.517 1.218 1.00 0.00 N +ATOM 970 CA LYS D 76 -6.899 -7.902 1.099 1.00 0.00 C +ATOM 971 C LYS D 76 -7.858 -6.863 1.647 1.00 0.00 C +ATOM 972 O LYS D 76 -8.885 -6.602 1.059 1.00 0.00 O +ATOM 973 CB LYS D 76 -7.080 -9.244 1.796 1.00 0.00 C +ATOM 974 CG LYS D 76 -6.712 -10.444 0.941 1.00 0.00 C +ATOM 975 CD LYS D 76 -7.810 -10.819 -0.028 1.00 0.00 C +ATOM 976 CE LYS D 76 -7.469 -12.071 -0.755 1.00 0.00 C +ATOM 977 NZ LYS D 76 -8.503 -12.454 -1.698 1.00 0.00 N +ATOM 978 H LYS D 76 -4.893 -8.055 1.785 1.00 0.00 H +ATOM 979 HA LYS D 76 -7.125 -7.976 0.044 1.00 0.00 H +ATOM 980 HB2 LYS D 76 -6.448 -9.254 2.683 1.00 0.00 H +ATOM 981 HB3 LYS D 76 -8.088 -9.336 2.168 1.00 0.00 H +ATOM 982 HG2 LYS D 76 -5.787 -10.245 0.400 1.00 0.00 H +ATOM 983 HG3 LYS D 76 -6.559 -11.290 1.598 1.00 0.00 H +ATOM 984 HD2 LYS D 76 -8.750 -10.944 0.509 1.00 0.00 H +ATOM 985 HD3 LYS D 76 -7.950 -10.043 -0.742 1.00 0.00 H +ATOM 986 HE2 LYS D 76 -6.528 -11.940 -1.289 1.00 0.00 H +ATOM 987 HE3 LYS D 76 -7.315 -12.820 -0.040 1.00 0.00 H +ATOM 988 HZ1 LYS D 76 -8.648 -11.781 -2.385 1.00 0.00 H +ATOM 989 HZ2 LYS D 76 -8.280 -13.260 -2.188 1.00 0.00 H +ATOM 990 HZ3 LYS D 76 -9.335 -12.581 -1.269 1.00 0.00 H +ATOM 991 N ALA D 77 -7.461 -6.205 2.731 1.00 0.00 N +ATOM 992 CA ALA D 77 -8.019 -4.944 3.161 1.00 0.00 C +ATOM 993 C ALA D 77 -7.756 -3.849 2.149 1.00 0.00 C +ATOM 994 O ALA D 77 -8.668 -3.204 1.671 1.00 0.00 O +ATOM 995 CB ALA D 77 -7.461 -4.624 4.532 1.00 0.00 C +ATOM 996 H ALA D 77 -6.595 -6.506 3.127 1.00 0.00 H +ATOM 997 HA ALA D 77 -9.089 -5.047 3.234 1.00 0.00 H +ATOM 998 HB1 ALA D 77 -6.399 -4.522 4.526 1.00 0.00 H +ATOM 999 HB2 ALA D 77 -7.891 -3.688 4.855 1.00 0.00 H +ATOM 1000 HB3 ALA D 77 -7.747 -5.394 5.231 1.00 0.00 H +ATOM 1001 N ILE D 78 -6.499 -3.659 1.767 1.00 0.00 N +ATOM 1002 CA ILE D 78 -6.068 -2.480 1.051 1.00 0.00 C +ATOM 1003 C ILE D 78 -6.584 -2.456 -0.374 1.00 0.00 C +ATOM 1004 O ILE D 78 -7.129 -1.439 -0.785 1.00 0.00 O +ATOM 1005 CB ILE D 78 -4.578 -2.247 1.230 1.00 0.00 C +ATOM 1006 CG1 ILE D 78 -4.214 -1.826 2.635 1.00 0.00 C +ATOM 1007 CG2 ILE D 78 -4.019 -1.287 0.215 1.00 0.00 C +ATOM 1008 CD1 ILE D 78 -4.538 -0.432 3.028 1.00 0.00 C +ATOM 1009 H ILE D 78 -5.831 -4.387 1.925 1.00 0.00 H +ATOM 1010 HA ILE D 78 -6.580 -1.623 1.478 1.00 0.00 H +ATOM 1011 HB ILE D 78 -4.102 -3.188 1.068 1.00 0.00 H +ATOM 1012 HG12 ILE D 78 -4.714 -2.500 3.331 1.00 0.00 H +ATOM 1013 HG13 ILE D 78 -3.164 -1.958 2.769 1.00 0.00 H +ATOM 1014 HG21 ILE D 78 -4.571 -0.375 0.207 1.00 0.00 H +ATOM 1015 HG22 ILE D 78 -2.979 -1.094 0.432 1.00 0.00 H +ATOM 1016 HG23 ILE D 78 -4.074 -1.734 -0.766 1.00 0.00 H +ATOM 1017 HD11 ILE D 78 -4.008 0.263 2.463 1.00 0.00 H +ATOM 1018 HD12 ILE D 78 -5.572 -0.260 2.944 1.00 0.00 H +ATOM 1019 HD13 ILE D 78 -4.229 -0.302 4.028 1.00 0.00 H +ATOM 1020 N ALA D 79 -6.599 -3.556 -1.116 1.00 0.00 N +ATOM 1021 CA ALA D 79 -7.178 -3.545 -2.440 1.00 0.00 C +ATOM 1022 C ALA D 79 -8.662 -3.230 -2.473 1.00 0.00 C +ATOM 1023 O ALA D 79 -9.143 -2.634 -3.416 1.00 0.00 O +ATOM 1024 CB ALA D 79 -6.860 -4.873 -3.109 1.00 0.00 C +ATOM 1025 H ALA D 79 -6.210 -4.396 -0.725 1.00 0.00 H +ATOM 1026 HA ALA D 79 -6.682 -2.761 -2.991 1.00 0.00 H +ATOM 1027 HB1 ALA D 79 -5.805 -4.986 -3.131 1.00 0.00 H +ATOM 1028 HB2 ALA D 79 -7.277 -5.695 -2.578 1.00 0.00 H +ATOM 1029 HB3 ALA D 79 -7.211 -4.873 -4.111 1.00 0.00 H +ATOM 1030 N ALA D 80 -9.396 -3.528 -1.411 1.00 0.00 N +ATOM 1031 CA ALA D 80 -10.774 -3.126 -1.246 1.00 0.00 C +ATOM 1032 C ALA D 80 -10.897 -1.669 -0.843 1.00 0.00 C +ATOM 1033 O ALA D 80 -11.719 -0.940 -1.358 1.00 0.00 O +ATOM 1034 CB ALA D 80 -11.416 -4.043 -0.223 1.00 0.00 C +ATOM 1035 H ALA D 80 -8.865 -3.843 -0.626 1.00 0.00 H +ATOM 1036 HA ALA D 80 -11.321 -3.258 -2.171 1.00 0.00 H +ATOM 1037 HB1 ALA D 80 -10.974 -3.985 0.745 1.00 0.00 H +ATOM 1038 HB2 ALA D 80 -12.448 -3.793 -0.087 1.00 0.00 H +ATOM 1039 HB3 ALA D 80 -11.364 -5.049 -0.559 1.00 0.00 H +ATOM 1040 N ILE D 81 -10.057 -1.218 0.078 1.00 0.00 N +ATOM 1041 CA ILE D 81 -9.936 0.125 0.594 1.00 0.00 C +ATOM 1042 C ILE D 81 -9.508 1.089 -0.496 1.00 0.00 C +ATOM 1043 O ILE D 81 -10.028 2.191 -0.508 1.00 0.00 O +ATOM 1044 CB ILE D 81 -9.047 0.152 1.825 1.00 0.00 C +ATOM 1045 CG1 ILE D 81 -9.740 -0.452 3.036 1.00 0.00 C +ATOM 1046 CG2 ILE D 81 -8.486 1.522 2.167 1.00 0.00 C +ATOM 1047 CD1 ILE D 81 -8.790 -0.866 4.151 1.00 0.00 C +ATOM 1048 H ILE D 81 -9.395 -1.888 0.403 1.00 0.00 H +ATOM 1049 HA ILE D 81 -10.913 0.463 0.920 1.00 0.00 H +ATOM 1050 HB ILE D 81 -8.180 -0.454 1.601 1.00 0.00 H +ATOM 1051 HG12 ILE D 81 -10.444 0.281 3.430 1.00 0.00 H +ATOM 1052 HG13 ILE D 81 -10.327 -1.313 2.760 1.00 0.00 H +ATOM 1053 HG21 ILE D 81 -9.278 2.225 2.220 1.00 0.00 H +ATOM 1054 HG22 ILE D 81 -7.896 1.498 3.059 1.00 0.00 H +ATOM 1055 HG23 ILE D 81 -7.871 1.856 1.383 1.00 0.00 H +ATOM 1056 HD11 ILE D 81 -9.108 -1.056 4.816 1.00 0.00 H +ATOM 1057 HD12 ILE D 81 -8.385 -1.487 4.065 1.00 0.00 H +ATOM 1058 HD13 ILE D 81 -8.262 -0.411 4.436 1.00 0.00 H +ATOM 1059 N ILE D 82 -8.648 0.705 -1.432 1.00 0.00 N +ATOM 1060 CA ILE D 82 -8.273 1.476 -2.595 1.00 0.00 C +ATOM 1061 C ILE D 82 -9.497 1.877 -3.399 1.00 0.00 C +ATOM 1062 O ILE D 82 -9.702 3.051 -3.654 1.00 0.00 O +ATOM 1063 CB ILE D 82 -7.285 0.683 -3.439 1.00 0.00 C +ATOM 1064 CG1 ILE D 82 -5.942 0.757 -2.730 1.00 0.00 C +ATOM 1065 CG2 ILE D 82 -7.122 1.181 -4.867 1.00 0.00 C +ATOM 1066 CD1 ILE D 82 -4.768 0.079 -3.406 1.00 0.00 C +ATOM 1067 H ILE D 82 -8.248 -0.210 -1.338 1.00 0.00 H +ATOM 1068 HA ILE D 82 -7.826 2.414 -2.281 1.00 0.00 H +ATOM 1069 HB ILE D 82 -7.636 -0.342 -3.442 1.00 0.00 H +ATOM 1070 HG12 ILE D 82 -5.693 1.809 -2.588 1.00 0.00 H +ATOM 1071 HG13 ILE D 82 -6.036 0.318 -1.749 1.00 0.00 H +ATOM 1072 HG21 ILE D 82 -6.687 2.136 -4.888 1.00 0.00 H +ATOM 1073 HG22 ILE D 82 -6.484 0.556 -5.434 1.00 0.00 H +ATOM 1074 HG23 ILE D 82 -8.065 1.217 -5.343 1.00 0.00 H +ATOM 1075 HD11 ILE D 82 -3.932 0.079 -2.726 1.00 0.00 H +ATOM 1076 HD12 ILE D 82 -5.045 -0.916 -3.671 1.00 0.00 H +ATOM 1077 HD13 ILE D 82 -4.451 0.656 -4.257 1.00 0.00 H +ATOM 1078 N LYS D 83 -10.318 0.900 -3.755 1.00 0.00 N +ATOM 1079 CA LYS D 83 -11.528 1.021 -4.530 1.00 0.00 C +ATOM 1080 C LYS D 83 -12.563 1.888 -3.846 1.00 0.00 C +ATOM 1081 O LYS D 83 -13.211 2.705 -4.469 1.00 0.00 O +ATOM 1082 CB LYS D 83 -12.060 -0.368 -4.817 1.00 0.00 C +ATOM 1083 CG LYS D 83 -11.934 -0.771 -6.049 1.00 0.00 C +ATOM 1084 CD LYS D 83 -12.308 -2.196 -6.340 1.00 0.00 C +ATOM 1085 CE LYS D 83 -13.568 -2.581 -6.203 1.00 0.00 C +ATOM 1086 NZ LYS D 83 -14.039 -3.254 -6.947 1.00 0.00 N +ATOM 1087 H LYS D 83 -10.038 0.003 -3.445 1.00 0.00 H +ATOM 1088 HA LYS D 83 -11.268 1.501 -5.460 1.00 0.00 H +ATOM 1089 HB2 LYS D 83 -11.538 -1.070 -4.166 1.00 0.00 H +ATOM 1090 HB3 LYS D 83 -12.955 -0.461 -4.627 1.00 0.00 H +ATOM 1091 HG2 LYS D 83 -12.554 -0.137 -6.682 1.00 0.00 H +ATOM 1092 HG3 LYS D 83 -11.060 -0.545 -6.244 1.00 0.00 H +ATOM 1093 HD2 LYS D 83 -12.013 -2.406 -7.368 1.00 0.00 H +ATOM 1094 HD3 LYS D 83 -11.824 -2.747 -5.812 1.00 0.00 H +ATOM 1095 HE2 LYS D 83 -13.608 -3.111 -5.251 1.00 0.00 H +ATOM 1096 HE3 LYS D 83 -14.120 -1.992 -6.105 1.00 0.00 H +ATOM 1097 HZ1 LYS D 83 -14.644 -3.580 -6.578 1.00 0.00 H +ATOM 1098 HZ2 LYS D 83 -13.504 -3.815 -7.355 1.00 0.00 H +ATOM 1099 HZ3 LYS D 83 -14.362 -2.855 -7.408 1.00 0.00 H +ATOM 1100 N ALA D 84 -12.693 1.728 -2.538 1.00 0.00 N +ATOM 1101 CA ALA D 84 -13.668 2.429 -1.741 1.00 0.00 C +ATOM 1102 C ALA D 84 -13.200 3.832 -1.411 1.00 0.00 C +ATOM 1103 O ALA D 84 -13.976 4.754 -1.430 1.00 0.00 O +ATOM 1104 CB ALA D 84 -13.923 1.647 -0.469 1.00 0.00 C +ATOM 1105 H ALA D 84 -12.134 1.013 -2.124 1.00 0.00 H +ATOM 1106 HA ALA D 84 -14.595 2.515 -2.290 1.00 0.00 H +ATOM 1107 HB1 ALA D 84 -14.302 0.673 -0.671 1.00 0.00 H +ATOM 1108 HB2 ALA D 84 -13.036 1.552 0.128 1.00 0.00 H +ATOM 1109 HB3 ALA D 84 -14.689 2.135 0.105 1.00 0.00 H +ATOM 1110 N GLY D 85 -11.920 4.045 -1.170 1.00 0.00 N +ATOM 1111 CA GLY D 85 -11.249 5.308 -0.997 1.00 0.00 C +ATOM 1112 C GLY D 85 -11.313 6.222 -2.198 1.00 0.00 C +ATOM 1113 O GLY D 85 -11.544 7.411 -2.092 1.00 0.00 O +ATOM 1114 H GLY D 85 -11.380 3.214 -1.159 1.00 0.00 H +ATOM 1115 HA2 GLY D 85 -11.638 5.832 -0.145 1.00 0.00 H +ATOM 1116 HA3 GLY D 85 -10.226 5.086 -0.793 1.00 0.00 H +ATOM 1117 N GLY D 86 -11.187 5.637 -3.382 1.00 0.00 N +ATOM 1118 CA GLY D 86 -11.105 6.363 -4.620 1.00 0.00 C +ATOM 1119 C GLY D 86 -9.760 6.940 -4.938 1.00 0.00 C +ATOM 1120 O GLY D 86 -9.694 8.078 -5.318 1.00 0.00 O +ATOM 1121 H GLY D 86 -11.040 4.653 -3.413 1.00 0.00 H +ATOM 1122 HA2 GLY D 86 -11.364 5.701 -5.411 1.00 0.00 H +ATOM 1123 HA3 GLY D 86 -11.801 7.167 -4.594 1.00 0.00 H +ATOM 1124 N TYR D 87 -8.689 6.185 -4.749 1.00 0.00 N +ATOM 1125 CA TYR D 87 -7.372 6.530 -5.177 1.00 0.00 C +ATOM 1126 C TYR D 87 -7.342 6.796 -6.636 1.00 0.00 C +ATOM 1127 O TYR D 87 -7.655 5.994 -7.438 1.00 0.00 O +ATOM 1128 CB TYR D 87 -6.411 5.424 -4.805 1.00 0.00 C +ATOM 1129 CG TYR D 87 -5.833 5.546 -3.424 1.00 0.00 C +ATOM 1130 CD1 TYR D 87 -5.099 6.654 -3.003 1.00 0.00 C +ATOM 1131 CD2 TYR D 87 -5.968 4.432 -2.604 1.00 0.00 C +ATOM 1132 CE1 TYR D 87 -4.482 6.632 -1.751 1.00 0.00 C +ATOM 1133 CE2 TYR D 87 -5.401 4.406 -1.330 1.00 0.00 C +ATOM 1134 CZ TYR D 87 -4.641 5.513 -0.923 1.00 0.00 C +ATOM 1135 OH TYR D 87 -4.201 5.564 0.361 1.00 0.00 O +ATOM 1136 H TYR D 87 -8.837 5.280 -4.385 1.00 0.00 H +ATOM 1137 HA TYR D 87 -7.117 7.414 -4.643 1.00 0.00 H +ATOM 1138 HB2 TYR D 87 -6.948 4.478 -4.877 1.00 0.00 H +ATOM 1139 HB3 TYR D 87 -5.568 5.329 -5.473 1.00 0.00 H +ATOM 1140 HD1 TYR D 87 -4.998 7.533 -3.606 1.00 0.00 H +ATOM 1141 HD2 TYR D 87 -6.491 3.587 -3.012 1.00 0.00 H +ATOM 1142 HE1 TYR D 87 -3.935 7.475 -1.378 1.00 0.00 H +ATOM 1143 HE2 TYR D 87 -5.530 3.531 -0.723 1.00 0.00 H +ATOM 1144 HH TYR D 87 -4.933 5.868 0.869 1.00 0.00 H +HETATM 1145 N NH2 D 88 -6.963 7.951 -7.034 1.00 0.00 N +HETATM 1146 HN1 NH2 D 88 -6.906 8.199 -7.976 1.00 0.00 H +HETATM 1147 HN2 NH2 D 88 -6.690 8.537 -6.341 1.00 0.00 H +TER 1148 NH2 D 88 +ENDMDL +MODEL 8 +HETATM 1 C ACE A 1 -0.114 13.355 2.056 1.00 0.00 C +HETATM 2 O ACE A 1 0.744 12.623 1.631 1.00 0.00 O +HETATM 3 CH3 ACE A 1 0.060 13.986 3.402 1.00 0.00 C +HETATM 4 H1 ACE A 1 -0.004 14.134 3.721 1.00 0.00 H +HETATM 5 H2 ACE A 1 0.154 14.027 3.777 1.00 0.00 H +HETATM 6 H3 ACE A 1 0.157 14.228 3.671 1.00 0.00 H +ATOM 7 N ALA A 2 -1.198 13.631 1.376 1.00 0.00 N +ATOM 8 CA ALA A 2 -1.622 13.029 0.160 1.00 0.00 C +ATOM 9 C ALA A 2 -0.783 13.327 -1.048 1.00 0.00 C +ATOM 10 O ALA A 2 -0.961 12.723 -2.043 1.00 0.00 O +ATOM 11 CB ALA A 2 -3.073 13.385 -0.060 1.00 0.00 C +ATOM 12 H ALA A 2 -1.788 14.280 1.805 1.00 0.00 H +ATOM 13 HA ALA A 2 -1.541 11.971 0.336 1.00 0.00 H +ATOM 14 HB1 ALA A 2 -3.664 13.057 0.751 1.00 0.00 H +ATOM 15 HB2 ALA A 2 -3.180 14.430 -0.165 1.00 0.00 H +ATOM 16 HB3 ALA A 2 -3.408 12.928 -0.951 1.00 0.00 H +ATOM 17 N LYS A 3 0.191 14.197 -0.986 1.00 0.00 N +ATOM 18 CA LYS A 3 1.235 14.346 -1.950 1.00 0.00 C +ATOM 19 C LYS A 3 1.936 13.061 -2.324 1.00 0.00 C +ATOM 20 O LYS A 3 2.199 12.802 -3.486 1.00 0.00 O +ATOM 21 CB LYS A 3 2.286 15.236 -1.394 1.00 0.00 C +ATOM 22 CG LYS A 3 1.808 16.616 -1.029 1.00 0.00 C +ATOM 23 CD LYS A 3 2.911 17.552 -0.638 1.00 0.00 C +ATOM 24 CE LYS A 3 3.548 17.187 0.665 1.00 0.00 C +ATOM 25 NZ LYS A 3 4.567 18.118 1.025 1.00 0.00 N +ATOM 26 H LYS A 3 0.230 14.767 -0.190 1.00 0.00 H +ATOM 27 HA LYS A 3 0.816 14.762 -2.829 1.00 0.00 H +ATOM 28 HB2 LYS A 3 2.701 14.767 -0.501 1.00 0.00 H +ATOM 29 HB3 LYS A 3 3.077 15.303 -2.087 1.00 0.00 H +ATOM 30 HG2 LYS A 3 1.296 17.035 -1.895 1.00 0.00 H +ATOM 31 HG3 LYS A 3 1.067 16.587 -0.261 1.00 0.00 H +ATOM 32 HD2 LYS A 3 3.665 17.575 -1.425 1.00 0.00 H +ATOM 33 HD3 LYS A 3 2.519 18.536 -0.525 1.00 0.00 H +ATOM 34 HE2 LYS A 3 2.789 17.155 1.446 1.00 0.00 H +ATOM 35 HE3 LYS A 3 3.972 16.230 0.608 1.00 0.00 H +ATOM 36 HZ1 LYS A 3 5.265 18.127 0.373 1.00 0.00 H +ATOM 37 HZ2 LYS A 3 4.220 19.026 1.095 1.00 0.00 H +ATOM 38 HZ3 LYS A 3 4.960 17.883 1.900 1.00 0.00 H +ATOM 39 N ALA A 4 2.193 12.216 -1.341 1.00 0.00 N +ATOM 40 CA ALA A 4 2.754 10.888 -1.418 1.00 0.00 C +ATOM 41 C ALA A 4 1.916 9.896 -2.198 1.00 0.00 C +ATOM 42 O ALA A 4 2.390 8.803 -2.470 1.00 0.00 O +ATOM 43 CB ALA A 4 2.921 10.431 0.024 1.00 0.00 C +ATOM 44 H ALA A 4 1.954 12.548 -0.438 1.00 0.00 H +ATOM 45 HA ALA A 4 3.739 10.920 -1.867 1.00 0.00 H +ATOM 46 HB1 ALA A 4 1.969 10.463 0.519 1.00 0.00 H +ATOM 47 HB2 ALA A 4 3.333 9.444 0.105 1.00 0.00 H +ATOM 48 HB3 ALA A 4 3.573 11.094 0.541 1.00 0.00 H +ATOM 49 N ALA A 5 0.673 10.250 -2.496 1.00 0.00 N +ATOM 50 CA ALA A 5 -0.338 9.296 -2.878 1.00 0.00 C +ATOM 51 C ALA A 5 -0.044 8.623 -4.205 1.00 0.00 C +ATOM 52 O ALA A 5 0.492 7.526 -4.212 1.00 0.00 O +ATOM 53 CB ALA A 5 -1.737 9.826 -2.636 1.00 0.00 C +ATOM 54 H ALA A 5 0.420 11.199 -2.340 1.00 0.00 H +ATOM 55 HA ALA A 5 -0.286 8.459 -2.193 1.00 0.00 H +ATOM 56 HB1 ALA A 5 -2.474 9.087 -2.891 1.00 0.00 H +ATOM 57 HB2 ALA A 5 -1.835 10.044 -1.599 1.00 0.00 H +ATOM 58 HB3 ALA A 5 -1.885 10.695 -3.241 1.00 0.00 H +ATOM 59 N ALA A 6 -0.389 9.238 -5.328 1.00 0.00 N +ATOM 60 CA ALA A 6 -0.209 8.610 -6.615 1.00 0.00 C +ATOM 61 C ALA A 6 1.215 8.175 -6.878 1.00 0.00 C +ATOM 62 O ALA A 6 1.438 7.140 -7.490 1.00 0.00 O +ATOM 63 CB ALA A 6 -0.737 9.555 -7.670 1.00 0.00 C +ATOM 64 H ALA A 6 -0.849 10.123 -5.276 1.00 0.00 H +ATOM 65 HA ALA A 6 -0.821 7.715 -6.556 1.00 0.00 H +ATOM 66 HB1 ALA A 6 -0.643 9.156 -8.651 1.00 0.00 H +ATOM 67 HB2 ALA A 6 -1.778 9.664 -7.536 1.00 0.00 H +ATOM 68 HB3 ALA A 6 -0.261 10.515 -7.659 1.00 0.00 H +ATOM 69 N ALA A 7 2.214 8.829 -6.291 1.00 0.00 N +ATOM 70 CA ALA A 7 3.606 8.475 -6.399 1.00 0.00 C +ATOM 71 C ALA A 7 3.992 7.135 -5.816 1.00 0.00 C +ATOM 72 O ALA A 7 4.965 6.551 -6.224 1.00 0.00 O +ATOM 73 CB ALA A 7 4.469 9.575 -5.829 1.00 0.00 C +ATOM 74 H ALA A 7 1.932 9.625 -5.753 1.00 0.00 H +ATOM 75 HA ALA A 7 3.798 8.357 -7.455 1.00 0.00 H +ATOM 76 HB1 ALA A 7 5.470 9.378 -6.075 1.00 0.00 H +ATOM 77 HB2 ALA A 7 4.215 10.524 -6.205 1.00 0.00 H +ATOM 78 HB3 ALA A 7 4.368 9.627 -4.794 1.00 0.00 H +ATOM 79 N ALA A 8 3.163 6.551 -4.973 1.00 0.00 N +ATOM 80 CA ALA A 8 3.105 5.127 -4.756 1.00 0.00 C +ATOM 81 C ALA A 8 1.878 4.525 -5.411 1.00 0.00 C +ATOM 82 O ALA A 8 2.011 3.737 -6.334 1.00 0.00 O +ATOM 83 CB ALA A 8 3.174 4.799 -3.280 1.00 0.00 C +ATOM 84 H ALA A 8 2.346 7.058 -4.710 1.00 0.00 H +ATOM 85 HA ALA A 8 3.950 4.661 -5.244 1.00 0.00 H +ATOM 86 HB1 ALA A 8 2.449 4.768 -2.840 1.00 0.00 H +ATOM 87 HB2 ALA A 8 3.513 4.012 -3.102 1.00 0.00 H +ATOM 88 HB3 ALA A 8 3.634 5.317 -2.876 1.00 0.00 H +ATOM 89 N ILE A 9 0.691 4.896 -4.942 1.00 0.00 N +ATOM 90 CA ILE A 9 -0.541 4.176 -5.172 1.00 0.00 C +ATOM 91 C ILE A 9 -0.894 4.031 -6.638 1.00 0.00 C +ATOM 92 O ILE A 9 -1.423 2.993 -6.997 1.00 0.00 O +ATOM 93 CB ILE A 9 -1.685 4.830 -4.422 1.00 0.00 C +ATOM 94 CG1 ILE A 9 -1.413 5.171 -2.974 1.00 0.00 C +ATOM 95 CG2 ILE A 9 -2.922 3.958 -4.468 1.00 0.00 C +ATOM 96 CD1 ILE A 9 -0.835 4.077 -2.118 1.00 0.00 C +ATOM 97 H ILE A 9 0.718 5.636 -4.278 1.00 0.00 H +ATOM 98 HA ILE A 9 -0.417 3.178 -4.772 1.00 0.00 H +ATOM 99 HB ILE A 9 -1.942 5.733 -4.956 1.00 0.00 H +ATOM 100 HG12 ILE A 9 -0.715 6.008 -2.956 1.00 0.00 H +ATOM 101 HG13 ILE A 9 -2.320 5.539 -2.529 1.00 0.00 H +ATOM 102 HG21 ILE A 9 -3.516 4.318 -4.669 1.00 0.00 H +ATOM 103 HG22 ILE A 9 -3.172 3.633 -3.866 1.00 0.00 H +ATOM 104 HG23 ILE A 9 -2.977 3.358 -4.939 1.00 0.00 H +ATOM 105 HD11 ILE A 9 -1.505 3.244 -2.037 1.00 0.00 H +ATOM 106 HD12 ILE A 9 0.069 3.716 -2.555 1.00 0.00 H +ATOM 107 HD13 ILE A 9 -0.602 4.450 -1.143 1.00 0.00 H +ATOM 108 N LYS A 10 -0.553 4.978 -7.507 1.00 0.00 N +ATOM 109 CA LYS A 10 -0.901 4.935 -8.906 1.00 0.00 C +ATOM 110 C LYS A 10 -0.088 3.931 -9.699 1.00 0.00 C +ATOM 111 O LYS A 10 -0.647 3.234 -10.523 1.00 0.00 O +ATOM 112 CB LYS A 10 -0.762 6.361 -9.410 1.00 0.00 C +ATOM 113 CG LYS A 10 -1.480 6.762 -10.677 1.00 0.00 C +ATOM 114 CD LYS A 10 -2.953 6.482 -10.657 1.00 0.00 C +ATOM 115 CE LYS A 10 -3.642 7.039 -11.871 1.00 0.00 C +ATOM 116 NZ LYS A 10 -3.370 6.338 -13.068 1.00 0.00 N +ATOM 117 H LYS A 10 0.003 5.715 -7.114 1.00 0.00 H +ATOM 118 HA LYS A 10 -1.926 4.581 -8.943 1.00 0.00 H +ATOM 119 HB2 LYS A 10 -1.101 7.023 -8.613 1.00 0.00 H +ATOM 120 HB3 LYS A 10 0.285 6.579 -9.575 1.00 0.00 H +ATOM 121 HG2 LYS A 10 -1.326 7.827 -10.852 1.00 0.00 H +ATOM 122 HG3 LYS A 10 -1.026 6.239 -11.493 1.00 0.00 H +ATOM 123 HD2 LYS A 10 -3.137 5.411 -10.570 1.00 0.00 H +ATOM 124 HD3 LYS A 10 -3.356 6.981 -9.820 1.00 0.00 H +ATOM 125 HE2 LYS A 10 -4.718 7.025 -11.698 1.00 0.00 H +ATOM 126 HE3 LYS A 10 -3.378 8.027 -11.991 1.00 0.00 H +ATOM 127 HZ1 LYS A 10 -3.601 6.452 -13.597 1.00 0.00 H +ATOM 128 HZ2 LYS A 10 -2.855 6.351 -13.349 1.00 0.00 H +ATOM 129 HZ3 LYS A 10 -3.398 5.739 -13.197 1.00 0.00 H +ATOM 130 N ALA A 11 1.189 3.789 -9.365 1.00 0.00 N +ATOM 131 CA ALA A 11 2.002 2.673 -9.793 1.00 0.00 C +ATOM 132 C ALA A 11 1.585 1.394 -9.093 1.00 0.00 C +ATOM 133 O ALA A 11 1.436 0.352 -9.716 1.00 0.00 O +ATOM 134 CB ALA A 11 3.462 3.003 -9.575 1.00 0.00 C +ATOM 135 H ALA A 11 1.535 4.414 -8.668 1.00 0.00 H +ATOM 136 HA ALA A 11 1.871 2.511 -10.850 1.00 0.00 H +ATOM 137 HB1 ALA A 11 4.105 2.221 -9.919 1.00 0.00 H +ATOM 138 HB2 ALA A 11 3.712 3.876 -10.133 1.00 0.00 H +ATOM 139 HB3 ALA A 11 3.618 3.212 -8.547 1.00 0.00 H +ATOM 140 N ILE A 12 1.335 1.419 -7.785 1.00 0.00 N +ATOM 141 CA ILE A 12 1.186 0.256 -6.941 1.00 0.00 C +ATOM 142 C ILE A 12 -0.134 -0.441 -7.210 1.00 0.00 C +ATOM 143 O ILE A 12 -0.140 -1.658 -7.341 1.00 0.00 O +ATOM 144 CB ILE A 12 1.459 0.567 -5.486 1.00 0.00 C +ATOM 145 CG1 ILE A 12 2.906 0.923 -5.213 1.00 0.00 C +ATOM 146 CG2 ILE A 12 0.966 -0.494 -4.537 1.00 0.00 C +ATOM 147 CD1 ILE A 12 3.864 -0.234 -5.210 1.00 0.00 C +ATOM 148 H ILE A 12 1.264 2.321 -7.349 1.00 0.00 H +ATOM 149 HA ILE A 12 1.930 -0.458 -7.273 1.00 0.00 H +ATOM 150 HB ILE A 12 0.882 1.443 -5.244 1.00 0.00 H +ATOM 151 HG12 ILE A 12 3.230 1.642 -5.965 1.00 0.00 H +ATOM 152 HG13 ILE A 12 2.988 1.411 -4.257 1.00 0.00 H +ATOM 153 HG21 ILE A 12 -0.095 -0.482 -4.520 1.00 0.00 H +ATOM 154 HG22 ILE A 12 1.320 -1.459 -4.828 1.00 0.00 H +ATOM 155 HG23 ILE A 12 1.312 -0.293 -3.547 1.00 0.00 H +ATOM 156 HD11 ILE A 12 4.181 -0.432 -5.683 1.00 0.00 H +ATOM 157 HD12 ILE A 12 4.443 -0.318 -4.859 1.00 0.00 H +ATOM 158 HD13 ILE A 12 3.710 -0.782 -5.080 1.00 0.00 H +ATOM 159 N ALA A 13 -1.223 0.291 -7.441 1.00 0.00 N +ATOM 160 CA ALA A 13 -2.471 -0.346 -7.784 1.00 0.00 C +ATOM 161 C ALA A 13 -2.483 -1.095 -9.100 1.00 0.00 C +ATOM 162 O ALA A 13 -3.261 -2.009 -9.284 1.00 0.00 O +ATOM 163 CB ALA A 13 -3.566 0.707 -7.717 1.00 0.00 C +ATOM 164 H ALA A 13 -1.156 1.294 -7.403 1.00 0.00 H +ATOM 165 HA ALA A 13 -2.653 -1.075 -7.003 1.00 0.00 H +ATOM 166 HB1 ALA A 13 -3.586 1.126 -6.722 1.00 0.00 H +ATOM 167 HB2 ALA A 13 -3.353 1.458 -8.457 1.00 0.00 H +ATOM 168 HB3 ALA A 13 -4.500 0.222 -7.919 1.00 0.00 H +ATOM 169 N ALA A 14 -1.569 -0.768 -10.000 1.00 0.00 N +ATOM 170 CA ALA A 14 -1.298 -1.426 -11.258 1.00 0.00 C +ATOM 171 C ALA A 14 -0.321 -2.570 -11.098 1.00 0.00 C +ATOM 172 O ALA A 14 -0.528 -3.645 -11.631 1.00 0.00 O +ATOM 173 CB ALA A 14 -0.825 -0.401 -12.277 1.00 0.00 C +ATOM 174 H ALA A 14 -0.926 -0.114 -9.601 1.00 0.00 H +ATOM 175 HA ALA A 14 -2.230 -1.833 -11.630 1.00 0.00 H +ATOM 176 HB1 ALA A 14 -1.521 0.402 -12.393 1.00 0.00 H +ATOM 177 HB2 ALA A 14 0.117 0.021 -11.963 1.00 0.00 H +ATOM 178 HB3 ALA A 14 -0.679 -0.829 -13.257 1.00 0.00 H +ATOM 179 N ILE A 15 0.729 -2.370 -10.308 1.00 0.00 N +ATOM 180 CA ILE A 15 1.687 -3.365 -9.879 1.00 0.00 C +ATOM 181 C ILE A 15 0.996 -4.500 -9.143 1.00 0.00 C +ATOM 182 O ILE A 15 1.368 -5.648 -9.338 1.00 0.00 O +ATOM 183 CB ILE A 15 2.806 -2.699 -9.091 1.00 0.00 C +ATOM 184 CG1 ILE A 15 3.719 -1.927 -10.027 1.00 0.00 C +ATOM 185 CG2 ILE A 15 3.607 -3.657 -8.224 1.00 0.00 C +ATOM 186 CD1 ILE A 15 4.528 -0.826 -9.360 1.00 0.00 C +ATOM 187 H ILE A 15 0.775 -1.461 -9.887 1.00 0.00 H +ATOM 188 HA ILE A 15 2.123 -3.827 -10.759 1.00 0.00 H +ATOM 189 HB ILE A 15 2.364 -1.988 -8.411 1.00 0.00 H +ATOM 190 HG12 ILE A 15 4.402 -2.630 -10.504 1.00 0.00 H +ATOM 191 HG13 ILE A 15 3.143 -1.455 -10.815 1.00 0.00 H +ATOM 192 HG21 ILE A 15 4.388 -3.115 -7.728 1.00 0.00 H +ATOM 193 HG22 ILE A 15 2.963 -4.085 -7.482 1.00 0.00 H +ATOM 194 HG23 ILE A 15 4.049 -4.408 -8.843 1.00 0.00 H +ATOM 195 HD11 ILE A 15 5.041 -0.260 -10.117 1.00 0.00 H +ATOM 196 HD12 ILE A 15 3.894 -0.151 -8.816 1.00 0.00 H +ATOM 197 HD13 ILE A 15 5.262 -1.253 -8.702 1.00 0.00 H +ATOM 198 N ILE A 16 0.001 -4.209 -8.308 1.00 0.00 N +ATOM 199 CA ILE A 16 -0.857 -5.180 -7.670 1.00 0.00 C +ATOM 200 C ILE A 16 -1.621 -6.038 -8.660 1.00 0.00 C +ATOM 201 O ILE A 16 -1.531 -7.253 -8.585 1.00 0.00 O +ATOM 202 CB ILE A 16 -1.768 -4.486 -6.672 1.00 0.00 C +ATOM 203 CG1 ILE A 16 -0.912 -4.092 -5.482 1.00 0.00 C +ATOM 204 CG2 ILE A 16 -2.923 -5.378 -6.247 1.00 0.00 C +ATOM 205 CD1 ILE A 16 -1.639 -3.543 -4.272 1.00 0.00 C +ATOM 206 H ILE A 16 -0.160 -3.246 -8.084 1.00 0.00 H +ATOM 207 HA ILE A 16 -0.233 -5.872 -7.118 1.00 0.00 H +ATOM 208 HB ILE A 16 -2.170 -3.597 -7.150 1.00 0.00 H +ATOM 209 HG12 ILE A 16 -0.357 -4.976 -5.167 1.00 0.00 H +ATOM 210 HG13 ILE A 16 -0.170 -3.366 -5.778 1.00 0.00 H +ATOM 211 HG21 ILE A 16 -3.599 -5.572 -7.046 1.00 0.00 H +ATOM 212 HG22 ILE A 16 -2.576 -6.325 -5.880 1.00 0.00 H +ATOM 213 HG23 ILE A 16 -3.541 -4.914 -5.499 1.00 0.00 H +ATOM 214 HD11 ILE A 16 -2.053 -4.377 -3.766 1.00 0.00 H +ATOM 215 HD12 ILE A 16 -0.947 -3.078 -3.634 1.00 0.00 H +ATOM 216 HD13 ILE A 16 -2.391 -2.848 -4.546 1.00 0.00 H +ATOM 217 N LYS A 17 -2.322 -5.412 -9.603 1.00 0.00 N +ATOM 218 CA LYS A 17 -3.079 -6.095 -10.625 1.00 0.00 C +ATOM 219 C LYS A 17 -2.206 -6.967 -11.490 1.00 0.00 C +ATOM 220 O LYS A 17 -2.595 -8.065 -11.835 1.00 0.00 O +ATOM 221 CB LYS A 17 -3.782 -5.036 -11.440 1.00 0.00 C +ATOM 222 CG LYS A 17 -4.806 -5.586 -12.388 1.00 0.00 C +ATOM 223 CD LYS A 17 -6.032 -5.486 -12.241 1.00 0.00 C +ATOM 224 CE LYS A 17 -6.376 -4.432 -12.382 1.00 0.00 C +ATOM 225 NZ LYS A 17 -7.540 -4.252 -12.208 1.00 0.00 N +ATOM 226 H LYS A 17 -2.348 -4.423 -9.545 1.00 0.00 H +ATOM 227 HA LYS A 17 -3.794 -6.740 -10.145 1.00 0.00 H +ATOM 228 HB2 LYS A 17 -4.281 -4.353 -10.752 1.00 0.00 H +ATOM 229 HB3 LYS A 17 -3.095 -4.429 -11.985 1.00 0.00 H +ATOM 230 HG2 LYS A 17 -4.578 -5.163 -13.367 1.00 0.00 H +ATOM 231 HG3 LYS A 17 -4.719 -6.355 -12.430 1.00 0.00 H +ATOM 232 HD2 LYS A 17 -6.589 -6.180 -12.870 1.00 0.00 H +ATOM 233 HD3 LYS A 17 -6.060 -5.662 -11.425 1.00 0.00 H +ATOM 234 HE2 LYS A 17 -5.778 -3.756 -11.770 1.00 0.00 H +ATOM 235 HE3 LYS A 17 -6.337 -4.255 -13.171 1.00 0.00 H +ATOM 236 HZ1 LYS A 17 -7.575 -4.485 -11.462 1.00 0.00 H +ATOM 237 HZ2 LYS A 17 -8.172 -4.638 -12.802 1.00 0.00 H +ATOM 238 HZ3 LYS A 17 -7.733 -3.507 -12.283 1.00 0.00 H +ATOM 239 N ALA A 18 -0.986 -6.556 -11.796 1.00 0.00 N +ATOM 240 CA ALA A 18 0.024 -7.345 -12.464 1.00 0.00 C +ATOM 241 C ALA A 18 0.759 -8.339 -11.589 1.00 0.00 C +ATOM 242 O ALA A 18 1.277 -9.322 -12.080 1.00 0.00 O +ATOM 243 CB ALA A 18 1.004 -6.380 -13.101 1.00 0.00 C +ATOM 244 H ALA A 18 -0.753 -5.624 -11.504 1.00 0.00 H +ATOM 245 HA ALA A 18 -0.414 -7.889 -13.279 1.00 0.00 H +ATOM 246 HB1 ALA A 18 0.535 -5.778 -13.842 1.00 0.00 H +ATOM 247 HB2 ALA A 18 1.414 -5.732 -12.389 1.00 0.00 H +ATOM 248 HB3 ALA A 18 1.810 -6.880 -13.559 1.00 0.00 H +ATOM 249 N GLY A 19 0.834 -8.111 -10.286 1.00 0.00 N +ATOM 250 CA GLY A 19 1.574 -8.853 -9.296 1.00 0.00 C +ATOM 251 C GLY A 19 0.964 -10.199 -8.975 1.00 0.00 C +ATOM 252 O GLY A 19 1.692 -11.119 -8.691 1.00 0.00 O +ATOM 253 H GLY A 19 0.443 -7.246 -10.007 1.00 0.00 H +ATOM 254 HA2 GLY A 19 2.583 -9.020 -9.641 1.00 0.00 H +ATOM 255 HA3 GLY A 19 1.629 -8.297 -8.371 1.00 0.00 H +ATOM 256 N GLY A 20 -0.342 -10.319 -9.002 1.00 0.00 N +ATOM 257 CA GLY A 20 -1.043 -11.516 -8.636 1.00 0.00 C +ATOM 258 C GLY A 20 -1.397 -11.639 -7.173 1.00 0.00 C +ATOM 259 O GLY A 20 -1.733 -12.716 -6.722 1.00 0.00 O +ATOM 260 H GLY A 20 -0.869 -9.541 -9.292 1.00 0.00 H +ATOM 261 HA2 GLY A 20 -1.951 -11.534 -9.196 1.00 0.00 H +ATOM 262 HA3 GLY A 20 -0.455 -12.363 -8.925 1.00 0.00 H +ATOM 263 N TYR A 21 -1.302 -10.566 -6.403 1.00 0.00 N +ATOM 264 CA TYR A 21 -1.562 -10.501 -4.994 1.00 0.00 C +ATOM 265 C TYR A 21 -2.930 -11.020 -4.616 1.00 0.00 C +ATOM 266 O TYR A 21 -3.094 -11.579 -3.564 1.00 0.00 O +ATOM 267 CB TYR A 21 -1.435 -9.046 -4.580 1.00 0.00 C +ATOM 268 CG TYR A 21 -0.078 -8.507 -4.214 1.00 0.00 C +ATOM 269 CD1 TYR A 21 0.550 -8.830 -3.016 1.00 0.00 C +ATOM 270 CD2 TYR A 21 0.427 -7.529 -5.062 1.00 0.00 C +ATOM 271 CE1 TYR A 21 1.636 -8.058 -2.611 1.00 0.00 C +ATOM 272 CE2 TYR A 21 1.510 -6.749 -4.661 1.00 0.00 C +ATOM 273 CZ TYR A 21 2.075 -7.001 -3.406 1.00 0.00 C +ATOM 274 OH TYR A 21 3.137 -6.259 -2.998 1.00 0.00 O +ATOM 275 H TYR A 21 -1.131 -9.689 -6.837 1.00 0.00 H +ATOM 276 HA TYR A 21 -0.821 -11.105 -4.501 1.00 0.00 H +ATOM 277 HB2 TYR A 21 -1.805 -8.450 -5.414 1.00 0.00 H +ATOM 278 HB3 TYR A 21 -2.089 -8.814 -3.748 1.00 0.00 H +ATOM 279 HD1 TYR A 21 0.200 -9.592 -2.355 1.00 0.00 H +ATOM 280 HD2 TYR A 21 -0.099 -7.342 -5.977 1.00 0.00 H +ATOM 281 HE1 TYR A 21 2.107 -8.277 -1.683 1.00 0.00 H +ATOM 282 HE2 TYR A 21 1.908 -5.968 -5.268 1.00 0.00 H +ATOM 283 HH TYR A 21 3.877 -6.539 -3.504 1.00 0.00 H +HETATM 284 N NH2 A 22 -3.946 -10.868 -5.417 1.00 0.00 N +HETATM 285 HN1 NH2 A 22 -4.826 -11.217 -5.126 1.00 0.00 H +HETATM 286 HN2 NH2 A 22 -3.829 -10.452 -6.301 1.00 0.00 H +TER 287 NH2 A 22 +HETATM 288 C ACE B 23 1.424 -13.605 -5.433 1.00 0.00 C +HETATM 289 O ACE B 23 1.938 -12.588 -5.819 1.00 0.00 O +HETATM 290 CH3 ACE B 23 1.046 -14.678 -6.384 1.00 0.00 C +HETATM 291 H1 ACE B 23 1.117 -15.189 -6.287 1.00 0.00 H +HETATM 292 H2 ACE B 23 0.503 -14.757 -6.612 1.00 0.00 H +HETATM 293 H3 ACE B 23 1.242 -14.790 -6.987 1.00 0.00 H +ATOM 294 N ALA B 24 1.254 -13.857 -4.160 1.00 0.00 N +ATOM 295 CA ALA B 24 1.615 -12.983 -3.103 1.00 0.00 C +ATOM 296 C ALA B 24 3.076 -12.618 -3.014 1.00 0.00 C +ATOM 297 O ALA B 24 3.467 -11.694 -2.327 1.00 0.00 O +ATOM 298 CB ALA B 24 1.102 -13.538 -1.816 1.00 0.00 C +ATOM 299 H ALA B 24 0.841 -14.707 -3.917 1.00 0.00 H +ATOM 300 HA ALA B 24 1.093 -12.090 -3.307 1.00 0.00 H +ATOM 301 HB1 ALA B 24 0.058 -13.731 -1.905 1.00 0.00 H +ATOM 302 HB2 ALA B 24 1.583 -14.429 -1.580 1.00 0.00 H +ATOM 303 HB3 ALA B 24 1.251 -12.840 -1.043 1.00 0.00 H +ATOM 304 N LYS B 25 3.931 -13.311 -3.732 1.00 0.00 N +ATOM 305 CA LYS B 25 5.329 -13.004 -3.891 1.00 0.00 C +ATOM 306 C LYS B 25 5.619 -11.689 -4.580 1.00 0.00 C +ATOM 307 O LYS B 25 6.758 -11.248 -4.608 1.00 0.00 O +ATOM 308 CB LYS B 25 6.028 -14.104 -4.657 1.00 0.00 C +ATOM 309 CG LYS B 25 6.105 -15.414 -3.908 1.00 0.00 C +ATOM 310 CD LYS B 25 6.824 -16.467 -4.681 1.00 0.00 C +ATOM 311 CE LYS B 25 7.076 -17.675 -3.869 1.00 0.00 C +ATOM 312 NZ LYS B 25 7.618 -18.767 -4.561 1.00 0.00 N +ATOM 313 H LYS B 25 3.548 -14.045 -4.242 1.00 0.00 H +ATOM 314 HA LYS B 25 5.804 -12.921 -2.933 1.00 0.00 H +ATOM 315 HB2 LYS B 25 5.520 -14.261 -5.609 1.00 0.00 H +ATOM 316 HB3 LYS B 25 7.022 -13.786 -4.863 1.00 0.00 H +ATOM 317 HG2 LYS B 25 6.602 -15.257 -2.951 1.00 0.00 H +ATOM 318 HG3 LYS B 25 5.138 -15.765 -3.711 1.00 0.00 H +ATOM 319 HD2 LYS B 25 6.238 -16.738 -5.560 1.00 0.00 H +ATOM 320 HD3 LYS B 25 7.726 -16.074 -5.025 1.00 0.00 H +ATOM 321 HE2 LYS B 25 7.743 -17.411 -3.049 1.00 0.00 H +ATOM 322 HE3 LYS B 25 6.224 -17.984 -3.477 1.00 0.00 H +ATOM 323 HZ1 LYS B 25 7.875 -19.231 -4.395 1.00 0.00 H +ATOM 324 HZ2 LYS B 25 7.393 -19.052 -4.860 1.00 0.00 H +ATOM 325 HZ3 LYS B 25 7.970 -18.853 -4.942 1.00 0.00 H +ATOM 326 N ALA B 26 4.591 -11.043 -5.126 1.00 0.00 N +ATOM 327 CA ALA B 26 4.614 -9.637 -5.460 1.00 0.00 C +ATOM 328 C ALA B 26 4.906 -8.717 -4.291 1.00 0.00 C +ATOM 329 O ALA B 26 5.073 -7.516 -4.461 1.00 0.00 O +ATOM 330 CB ALA B 26 3.259 -9.316 -6.059 1.00 0.00 C +ATOM 331 H ALA B 26 3.726 -11.543 -5.183 1.00 0.00 H +ATOM 332 HA ALA B 26 5.380 -9.481 -6.212 1.00 0.00 H +ATOM 333 HB1 ALA B 26 3.118 -9.926 -6.939 1.00 0.00 H +ATOM 334 HB2 ALA B 26 2.469 -9.526 -5.355 1.00 0.00 H +ATOM 335 HB3 ALA B 26 3.168 -8.293 -6.372 1.00 0.00 H +ATOM 336 N ALA B 27 5.014 -9.262 -3.083 1.00 0.00 N +ATOM 337 CA ALA B 27 5.222 -8.520 -1.866 1.00 0.00 C +ATOM 338 C ALA B 27 6.506 -7.709 -1.821 1.00 0.00 C +ATOM 339 O ALA B 27 6.494 -6.516 -2.104 1.00 0.00 O +ATOM 340 CB ALA B 27 5.008 -9.466 -0.701 1.00 0.00 C +ATOM 341 H ALA B 27 4.930 -10.248 -3.014 1.00 0.00 H +ATOM 342 HA ALA B 27 4.457 -7.755 -1.797 1.00 0.00 H +ATOM 343 HB1 ALA B 27 5.231 -8.945 0.201 1.00 0.00 H +ATOM 344 HB2 ALA B 27 3.966 -9.716 -0.679 1.00 0.00 H +ATOM 345 HB3 ALA B 27 5.592 -10.366 -0.753 1.00 0.00 H +ATOM 346 N ALA B 28 7.639 -8.333 -1.515 1.00 0.00 N +ATOM 347 CA ALA B 28 8.855 -7.653 -1.148 1.00 0.00 C +ATOM 348 C ALA B 28 9.521 -6.884 -2.271 1.00 0.00 C +ATOM 349 O ALA B 28 10.537 -6.252 -2.059 1.00 0.00 O +ATOM 350 CB ALA B 28 9.780 -8.638 -0.453 1.00 0.00 C +ATOM 351 H ALA B 28 7.575 -9.320 -1.380 1.00 0.00 H +ATOM 352 HA ALA B 28 8.501 -6.901 -0.457 1.00 0.00 H +ATOM 353 HB1 ALA B 28 10.154 -9.337 -1.129 1.00 0.00 H +ATOM 354 HB2 ALA B 28 10.546 -8.111 0.008 1.00 0.00 H +ATOM 355 HB3 ALA B 28 9.301 -9.181 0.290 1.00 0.00 H +ATOM 356 N ALA B 29 8.998 -6.842 -3.482 1.00 0.00 N +ATOM 357 CA ALA B 29 9.340 -5.924 -4.538 1.00 0.00 C +ATOM 358 C ALA B 29 8.548 -4.643 -4.459 1.00 0.00 C +ATOM 359 O ALA B 29 9.128 -3.577 -4.461 1.00 0.00 O +ATOM 360 CB ALA B 29 9.177 -6.607 -5.859 1.00 0.00 C +ATOM 361 H ALA B 29 8.178 -7.397 -3.559 1.00 0.00 H +ATOM 362 HA ALA B 29 10.384 -5.696 -4.464 1.00 0.00 H +ATOM 363 HB1 ALA B 29 8.190 -6.917 -5.981 1.00 0.00 H +ATOM 364 HB2 ALA B 29 9.363 -5.903 -6.612 1.00 0.00 H +ATOM 365 HB3 ALA B 29 9.823 -7.426 -5.967 1.00 0.00 H +ATOM 366 N ALA B 30 7.226 -4.740 -4.377 1.00 0.00 N +ATOM 367 CA ALA B 30 6.359 -3.592 -4.465 1.00 0.00 C +ATOM 368 C ALA B 30 6.236 -2.888 -3.130 1.00 0.00 C +ATOM 369 O ALA B 30 6.285 -1.672 -3.049 1.00 0.00 O +ATOM 370 CB ALA B 30 5.006 -4.072 -4.955 1.00 0.00 C +ATOM 371 H ALA B 30 6.825 -5.638 -4.242 1.00 0.00 H +ATOM 372 HA ALA B 30 6.751 -2.898 -5.201 1.00 0.00 H +ATOM 373 HB1 ALA B 30 5.115 -4.662 -5.830 1.00 0.00 H +ATOM 374 HB2 ALA B 30 4.583 -4.658 -4.185 1.00 0.00 H +ATOM 375 HB3 ALA B 30 4.329 -3.278 -5.118 1.00 0.00 H +ATOM 376 N ILE B 31 6.167 -3.657 -2.047 1.00 0.00 N +ATOM 377 CA ILE B 31 6.170 -3.230 -0.669 1.00 0.00 C +ATOM 378 C ILE B 31 7.441 -2.473 -0.338 1.00 0.00 C +ATOM 379 O ILE B 31 7.391 -1.474 0.361 1.00 0.00 O +ATOM 380 CB ILE B 31 6.015 -4.425 0.262 1.00 0.00 C +ATOM 381 CG1 ILE B 31 4.725 -5.197 0.054 1.00 0.00 C +ATOM 382 CG2 ILE B 31 6.167 -4.048 1.723 1.00 0.00 C +ATOM 383 CD1 ILE B 31 3.467 -4.490 0.506 1.00 0.00 C +ATOM 384 H ILE B 31 6.164 -4.635 -2.237 1.00 0.00 H +ATOM 385 HA ILE B 31 5.342 -2.554 -0.521 1.00 0.00 H +ATOM 386 HB ILE B 31 6.872 -5.058 0.066 1.00 0.00 H +ATOM 387 HG12 ILE B 31 4.626 -5.411 -1.010 1.00 0.00 H +ATOM 388 HG13 ILE B 31 4.814 -6.158 0.538 1.00 0.00 H +ATOM 389 HG21 ILE B 31 5.472 -3.283 1.997 1.00 0.00 H +ATOM 390 HG22 ILE B 31 5.960 -4.926 2.299 1.00 0.00 H +ATOM 391 HG23 ILE B 31 7.168 -3.681 1.882 1.00 0.00 H +ATOM 392 HD11 ILE B 31 3.406 -3.530 0.070 1.00 0.00 H +ATOM 393 HD12 ILE B 31 2.626 -5.050 0.216 1.00 0.00 H +ATOM 394 HD13 ILE B 31 3.459 -4.364 1.542 1.00 0.00 H +ATOM 395 N LYS B 32 8.580 -2.884 -0.886 1.00 0.00 N +ATOM 396 CA LYS B 32 9.837 -2.185 -0.751 1.00 0.00 C +ATOM 397 C LYS B 32 9.772 -0.815 -1.396 1.00 0.00 C +ATOM 398 O LYS B 32 10.056 0.174 -0.739 1.00 0.00 O +ATOM 399 CB LYS B 32 10.960 -3.046 -1.299 1.00 0.00 C +ATOM 400 CG LYS B 32 11.509 -4.005 -0.268 1.00 0.00 C +ATOM 401 CD LYS B 32 12.338 -3.290 0.767 1.00 0.00 C +ATOM 402 CE LYS B 32 12.973 -4.331 1.655 1.00 0.00 C +ATOM 403 NZ LYS B 32 13.867 -3.767 2.616 1.00 0.00 N +ATOM 404 H LYS B 32 8.523 -3.684 -1.476 1.00 0.00 H +ATOM 405 HA LYS B 32 10.001 -1.964 0.298 1.00 0.00 H +ATOM 406 HB2 LYS B 32 10.583 -3.615 -2.149 1.00 0.00 H +ATOM 407 HB3 LYS B 32 11.765 -2.447 -1.683 1.00 0.00 H +ATOM 408 HG2 LYS B 32 10.691 -4.543 0.213 1.00 0.00 H +ATOM 409 HG3 LYS B 32 12.133 -4.715 -0.758 1.00 0.00 H +ATOM 410 HD2 LYS B 32 13.105 -2.686 0.282 1.00 0.00 H +ATOM 411 HD3 LYS B 32 11.751 -2.619 1.356 1.00 0.00 H +ATOM 412 HE2 LYS B 32 12.188 -4.871 2.184 1.00 0.00 H +ATOM 413 HE3 LYS B 32 13.467 -5.053 1.049 1.00 0.00 H +ATOM 414 HZ1 LYS B 32 14.363 -4.294 3.021 1.00 0.00 H +ATOM 415 HZ2 LYS B 32 13.508 -3.393 3.207 1.00 0.00 H +ATOM 416 HZ3 LYS B 32 14.386 -3.235 2.337 1.00 0.00 H +ATOM 417 N ALA B 33 9.221 -0.761 -2.604 1.00 0.00 N +ATOM 418 CA ALA B 33 8.780 0.423 -3.303 1.00 0.00 C +ATOM 419 C ALA B 33 7.577 1.131 -2.712 1.00 0.00 C +ATOM 420 O ALA B 33 7.149 2.136 -3.265 1.00 0.00 O +ATOM 421 CB ALA B 33 8.626 0.072 -4.767 1.00 0.00 C +ATOM 422 H ALA B 33 9.106 -1.634 -3.063 1.00 0.00 H +ATOM 423 HA ALA B 33 9.597 1.131 -3.268 1.00 0.00 H +ATOM 424 HB1 ALA B 33 7.798 -0.568 -4.881 1.00 0.00 H +ATOM 425 HB2 ALA B 33 8.469 0.961 -5.350 1.00 0.00 H +ATOM 426 HB3 ALA B 33 9.488 -0.440 -5.128 1.00 0.00 H +ATOM 427 N ILE B 34 7.070 0.699 -1.560 1.00 0.00 N +ATOM 428 CA ILE B 34 6.103 1.399 -0.750 1.00 0.00 C +ATOM 429 C ILE B 34 6.690 1.870 0.565 1.00 0.00 C +ATOM 430 O ILE B 34 6.678 3.074 0.781 1.00 0.00 O +ATOM 431 CB ILE B 34 4.811 0.604 -0.637 1.00 0.00 C +ATOM 432 CG1 ILE B 34 3.736 1.324 -1.387 1.00 0.00 C +ATOM 433 CG2 ILE B 34 4.366 0.147 0.727 1.00 0.00 C +ATOM 434 CD1 ILE B 34 3.069 2.469 -0.686 1.00 0.00 C +ATOM 435 H ILE B 34 7.353 -0.204 -1.298 1.00 0.00 H +ATOM 436 HA ILE B 34 5.881 2.360 -1.208 1.00 0.00 H +ATOM 437 HB ILE B 34 4.956 -0.312 -1.174 1.00 0.00 H +ATOM 438 HG12 ILE B 34 4.157 1.695 -2.321 1.00 0.00 H +ATOM 439 HG13 ILE B 34 2.992 0.602 -1.635 1.00 0.00 H +ATOM 440 HG21 ILE B 34 3.391 -0.300 0.680 1.00 0.00 H +ATOM 441 HG22 ILE B 34 5.048 -0.543 1.153 1.00 0.00 H +ATOM 442 HG23 ILE B 34 4.312 1.004 1.360 1.00 0.00 H +ATOM 443 HD11 ILE B 34 2.283 2.866 -1.268 1.00 0.00 H +ATOM 444 HD12 ILE B 34 2.684 2.186 0.246 1.00 0.00 H +ATOM 445 HD13 ILE B 34 3.743 3.258 -0.550 1.00 0.00 H +ATOM 446 N ALA B 35 7.266 1.030 1.419 1.00 0.00 N +ATOM 447 CA ALA B 35 7.709 1.387 2.744 1.00 0.00 C +ATOM 448 C ALA B 35 8.803 2.439 2.755 1.00 0.00 C +ATOM 449 O ALA B 35 8.873 3.278 3.635 1.00 0.00 O +ATOM 450 CB ALA B 35 8.122 0.107 3.444 1.00 0.00 C +ATOM 451 H ALA B 35 7.311 0.074 1.111 1.00 0.00 H +ATOM 452 HA ALA B 35 6.864 1.831 3.244 1.00 0.00 H +ATOM 453 HB1 ALA B 35 8.428 0.352 4.426 1.00 0.00 H +ATOM 454 HB2 ALA B 35 7.312 -0.579 3.497 1.00 0.00 H +ATOM 455 HB3 ALA B 35 8.936 -0.357 2.946 1.00 0.00 H +ATOM 456 N ALA B 36 9.587 2.513 1.685 1.00 0.00 N +ATOM 457 CA ALA B 36 10.511 3.584 1.405 1.00 0.00 C +ATOM 458 C ALA B 36 9.852 4.870 0.962 1.00 0.00 C +ATOM 459 O ALA B 36 10.230 5.956 1.365 1.00 0.00 O +ATOM 460 CB ALA B 36 11.503 3.115 0.380 1.00 0.00 C +ATOM 461 H ALA B 36 9.336 1.835 0.998 1.00 0.00 H +ATOM 462 HA ALA B 36 11.054 3.832 2.301 1.00 0.00 H +ATOM 463 HB1 ALA B 36 12.152 3.916 0.166 1.00 0.00 H +ATOM 464 HB2 ALA B 36 12.066 2.284 0.733 1.00 0.00 H +ATOM 465 HB3 ALA B 36 11.028 2.910 -0.536 1.00 0.00 H +ATOM 466 N ILE B 37 8.836 4.738 0.126 1.00 0.00 N +ATOM 467 CA ILE B 37 8.038 5.796 -0.444 1.00 0.00 C +ATOM 468 C ILE B 37 7.120 6.398 0.604 1.00 0.00 C +ATOM 469 O ILE B 37 6.929 7.599 0.626 1.00 0.00 O +ATOM 470 CB ILE B 37 7.294 5.278 -1.667 1.00 0.00 C +ATOM 471 CG1 ILE B 37 8.148 5.225 -2.924 1.00 0.00 C +ATOM 472 CG2 ILE B 37 6.055 6.083 -2.010 1.00 0.00 C +ATOM 473 CD1 ILE B 37 9.397 4.369 -2.865 1.00 0.00 C +ATOM 474 H ILE B 37 8.601 3.782 -0.053 1.00 0.00 H +ATOM 475 HA ILE B 37 8.700 6.595 -0.759 1.00 0.00 H +ATOM 476 HB ILE B 37 6.970 4.256 -1.501 1.00 0.00 H +ATOM 477 HG12 ILE B 37 7.521 4.827 -3.721 1.00 0.00 H +ATOM 478 HG13 ILE B 37 8.412 6.217 -3.258 1.00 0.00 H +ATOM 479 HG21 ILE B 37 6.249 7.132 -2.015 1.00 0.00 H +ATOM 480 HG22 ILE B 37 5.689 5.797 -2.974 1.00 0.00 H +ATOM 481 HG23 ILE B 37 5.298 5.831 -1.302 1.00 0.00 H +ATOM 482 HD11 ILE B 37 10.186 4.846 -2.306 1.00 0.00 H +ATOM 483 HD12 ILE B 37 9.169 3.444 -2.364 1.00 0.00 H +ATOM 484 HD13 ILE B 37 9.732 4.168 -3.872 1.00 0.00 H +ATOM 485 N ILE B 38 6.628 5.627 1.569 1.00 0.00 N +ATOM 486 CA ILE B 38 5.940 6.110 2.739 1.00 0.00 C +ATOM 487 C ILE B 38 6.804 7.099 3.496 1.00 0.00 C +ATOM 488 O ILE B 38 6.364 8.205 3.770 1.00 0.00 O +ATOM 489 CB ILE B 38 5.489 4.953 3.614 1.00 0.00 C +ATOM 490 CG1 ILE B 38 4.408 4.147 2.907 1.00 0.00 C +ATOM 491 CG2 ILE B 38 5.006 5.480 4.958 1.00 0.00 C +ATOM 492 CD1 ILE B 38 3.812 2.980 3.648 1.00 0.00 C +ATOM 493 H ILE B 38 6.780 4.641 1.490 1.00 0.00 H +ATOM 494 HA ILE B 38 5.067 6.665 2.425 1.00 0.00 H +ATOM 495 HB ILE B 38 6.366 4.332 3.752 1.00 0.00 H +ATOM 496 HG12 ILE B 38 3.605 4.828 2.624 1.00 0.00 H +ATOM 497 HG13 ILE B 38 4.819 3.724 2.019 1.00 0.00 H +ATOM 498 HG21 ILE B 38 4.339 5.799 5.005 1.00 0.00 H +ATOM 499 HG22 ILE B 38 4.935 5.025 5.551 1.00 0.00 H +ATOM 500 HG23 ILE B 38 5.377 6.051 5.347 1.00 0.00 H +ATOM 501 HD11 ILE B 38 3.188 2.394 3.020 1.00 0.00 H +ATOM 502 HD12 ILE B 38 4.594 2.399 4.010 1.00 0.00 H +ATOM 503 HD13 ILE B 38 3.210 3.317 4.436 1.00 0.00 H +ATOM 504 N LYS B 39 8.025 6.695 3.809 1.00 0.00 N +ATOM 505 CA LYS B 39 9.004 7.466 4.537 1.00 0.00 C +ATOM 506 C LYS B 39 9.478 8.707 3.815 1.00 0.00 C +ATOM 507 O LYS B 39 9.511 9.774 4.398 1.00 0.00 O +ATOM 508 CB LYS B 39 10.137 6.511 4.857 1.00 0.00 C +ATOM 509 CG LYS B 39 9.777 5.520 5.937 1.00 0.00 C +ATOM 510 CD LYS B 39 10.790 4.411 6.092 1.00 0.00 C +ATOM 511 CE LYS B 39 10.341 3.306 6.914 1.00 0.00 C +ATOM 512 NZ LYS B 39 11.248 2.228 7.065 1.00 0.00 N +ATOM 513 H LYS B 39 8.236 5.754 3.550 1.00 0.00 H +ATOM 514 HA LYS B 39 8.560 7.815 5.458 1.00 0.00 H +ATOM 515 HB2 LYS B 39 10.407 5.968 3.952 1.00 0.00 H +ATOM 516 HB3 LYS B 39 11.018 7.045 5.160 1.00 0.00 H +ATOM 517 HG2 LYS B 39 9.666 6.046 6.886 1.00 0.00 H +ATOM 518 HG3 LYS B 39 8.845 5.068 5.706 1.00 0.00 H +ATOM 519 HD2 LYS B 39 11.058 4.035 5.104 1.00 0.00 H +ATOM 520 HD3 LYS B 39 11.637 4.787 6.517 1.00 0.00 H +ATOM 521 HE2 LYS B 39 10.102 3.684 7.908 1.00 0.00 H +ATOM 522 HE3 LYS B 39 9.500 3.029 6.505 1.00 0.00 H +ATOM 523 HZ1 LYS B 39 11.749 2.248 7.624 1.00 0.00 H +ATOM 524 HZ2 LYS B 39 10.968 1.576 7.182 1.00 0.00 H +ATOM 525 HZ3 LYS B 39 11.715 1.990 6.529 1.00 0.00 H +ATOM 526 N ALA B 40 9.727 8.610 2.515 1.00 0.00 N +ATOM 527 CA ALA B 40 10.164 9.679 1.657 1.00 0.00 C +ATOM 528 C ALA B 40 9.060 10.634 1.260 1.00 0.00 C +ATOM 529 O ALA B 40 9.255 11.825 1.142 1.00 0.00 O +ATOM 530 CB ALA B 40 10.801 9.107 0.407 1.00 0.00 C +ATOM 531 H ALA B 40 9.604 7.711 2.092 1.00 0.00 H +ATOM 532 HA ALA B 40 10.941 10.230 2.164 1.00 0.00 H +ATOM 533 HB1 ALA B 40 11.198 9.891 -0.203 1.00 0.00 H +ATOM 534 HB2 ALA B 40 11.618 8.475 0.644 1.00 0.00 H +ATOM 535 HB3 ALA B 40 10.103 8.516 -0.140 1.00 0.00 H +ATOM 536 N GLY B 41 7.868 10.110 1.056 1.00 0.00 N +ATOM 537 CA GLY B 41 6.689 10.791 0.606 1.00 0.00 C +ATOM 538 C GLY B 41 6.024 11.541 1.735 1.00 0.00 C +ATOM 539 O GLY B 41 5.447 12.579 1.498 1.00 0.00 O +ATOM 540 H GLY B 41 7.821 9.115 1.137 1.00 0.00 H +ATOM 541 HA2 GLY B 41 6.948 11.485 -0.184 1.00 0.00 H +ATOM 542 HA3 GLY B 41 6.006 10.063 0.190 1.00 0.00 H +ATOM 543 N GLY B 42 6.064 11.040 2.963 1.00 0.00 N +ATOM 544 CA GLY B 42 5.472 11.665 4.110 1.00 0.00 C +ATOM 545 C GLY B 42 3.991 11.520 4.244 1.00 0.00 C +ATOM 546 O GLY B 42 3.340 12.512 4.492 1.00 0.00 O +ATOM 547 H GLY B 42 6.521 10.165 3.084 1.00 0.00 H +ATOM 548 HA2 GLY B 42 5.893 11.309 5.004 1.00 0.00 H +ATOM 549 HA3 GLY B 42 5.693 12.697 4.125 1.00 0.00 H +ATOM 550 N TYR B 43 3.478 10.303 4.140 1.00 0.00 N +ATOM 551 CA TYR B 43 2.088 10.034 4.231 1.00 0.00 C +ATOM 552 C TYR B 43 1.398 10.486 5.462 1.00 0.00 C +ATOM 553 O TYR B 43 0.220 10.587 5.528 1.00 0.00 O +ATOM 554 CB TYR B 43 1.849 8.547 4.039 1.00 0.00 C +ATOM 555 CG TYR B 43 1.636 8.080 2.632 1.00 0.00 C +ATOM 556 CD1 TYR B 43 0.622 8.565 1.810 1.00 0.00 C +ATOM 557 CD2 TYR B 43 2.472 7.098 2.112 1.00 0.00 C +ATOM 558 CE1 TYR B 43 0.470 8.095 0.507 1.00 0.00 C +ATOM 559 CE2 TYR B 43 2.338 6.590 0.820 1.00 0.00 C +ATOM 560 CZ TYR B 43 1.317 7.097 0.008 1.00 0.00 C +ATOM 561 OH TYR B 43 1.247 6.680 -1.281 1.00 0.00 O +ATOM 562 H TYR B 43 4.096 9.540 3.966 1.00 0.00 H +ATOM 563 HA TYR B 43 1.607 10.526 3.422 1.00 0.00 H +ATOM 564 HB2 TYR B 43 2.696 8.009 4.464 1.00 0.00 H +ATOM 565 HB3 TYR B 43 0.961 8.224 4.565 1.00 0.00 H +ATOM 566 HD1 TYR B 43 -0.028 9.340 2.169 1.00 0.00 H +ATOM 567 HD2 TYR B 43 3.179 6.683 2.796 1.00 0.00 H +ATOM 568 HE1 TYR B 43 -0.307 8.526 -0.096 1.00 0.00 H +ATOM 569 HE2 TYR B 43 2.989 5.812 0.466 1.00 0.00 H +ATOM 570 HH TYR B 43 1.667 7.307 -1.845 1.00 0.00 H +HETATM 571 N NH2 B 44 2.109 10.733 6.503 1.00 0.00 N +HETATM 572 HN1 NH2 B 44 1.709 11.036 7.318 1.00 0.00 H +HETATM 573 HN2 NH2 B 44 3.068 10.624 6.467 1.00 0.00 H +TER 574 NH2 B 44 +HETATM 575 C ACE C 45 -8.073 11.527 -4.123 1.00 0.00 C +HETATM 576 O ACE C 45 -8.631 10.806 -3.367 1.00 0.00 O +HETATM 577 CH3 ACE C 45 -8.813 12.270 -5.097 1.00 0.00 C +HETATM 578 H1 ACE C 45 -8.985 12.370 -5.411 1.00 0.00 H +HETATM 579 H2 ACE C 45 -9.072 12.413 -5.275 1.00 0.00 H +HETATM 580 H3 ACE C 45 -8.918 12.509 -5.286 1.00 0.00 H +ATOM 581 N ALA C 46 -6.819 11.758 -4.101 1.00 0.00 N +ATOM 582 CA ALA C 46 -5.875 11.129 -3.346 1.00 0.00 C +ATOM 583 C ALA C 46 -5.985 11.229 -1.843 1.00 0.00 C +ATOM 584 O ALA C 46 -5.237 10.564 -1.148 1.00 0.00 O +ATOM 585 CB ALA C 46 -4.645 11.665 -3.834 1.00 0.00 C +ATOM 586 H ALA C 46 -6.499 12.397 -4.735 1.00 0.00 H +ATOM 587 HA ALA C 46 -5.898 10.149 -3.557 1.00 0.00 H +ATOM 588 HB1 ALA C 46 -4.635 11.683 -4.891 1.00 0.00 H +ATOM 589 HB2 ALA C 46 -4.527 12.591 -3.528 1.00 0.00 H +ATOM 590 HB3 ALA C 46 -3.882 11.118 -3.498 1.00 0.00 H +ATOM 591 N LYS C 47 -6.947 11.973 -1.313 1.00 0.00 N +ATOM 592 CA LYS C 47 -7.223 12.118 0.087 1.00 0.00 C +ATOM 593 C LYS C 47 -7.549 10.833 0.792 1.00 0.00 C +ATOM 594 O LYS C 47 -7.494 10.820 2.000 1.00 0.00 O +ATOM 595 CB LYS C 47 -8.375 13.076 0.295 1.00 0.00 C +ATOM 596 CG LYS C 47 -8.026 14.496 -0.018 1.00 0.00 C +ATOM 597 CD LYS C 47 -9.192 15.401 0.221 1.00 0.00 C +ATOM 598 CE LYS C 47 -8.865 16.826 -0.101 1.00 0.00 C +ATOM 599 NZ LYS C 47 -9.964 17.709 0.080 1.00 0.00 N +ATOM 600 H LYS C 47 -7.517 12.438 -1.975 1.00 0.00 H +ATOM 601 HA LYS C 47 -6.351 12.523 0.560 1.00 0.00 H +ATOM 602 HB2 LYS C 47 -9.204 12.772 -0.344 1.00 0.00 H +ATOM 603 HB3 LYS C 47 -8.735 12.990 1.307 1.00 0.00 H +ATOM 604 HG2 LYS C 47 -7.181 14.806 0.597 1.00 0.00 H +ATOM 605 HG3 LYS C 47 -7.739 14.622 -1.031 1.00 0.00 H +ATOM 606 HD2 LYS C 47 -10.039 15.074 -0.383 1.00 0.00 H +ATOM 607 HD3 LYS C 47 -9.483 15.325 1.245 1.00 0.00 H +ATOM 608 HE2 LYS C 47 -8.034 17.156 0.522 1.00 0.00 H +ATOM 609 HE3 LYS C 47 -8.549 16.873 -1.097 1.00 0.00 H +ATOM 610 HZ1 LYS C 47 -9.772 18.624 -0.186 1.00 0.00 H +ATOM 611 HZ2 LYS C 47 -10.705 17.447 -0.443 1.00 0.00 H +ATOM 612 HZ3 LYS C 47 -10.246 17.738 1.007 1.00 0.00 H +ATOM 613 N ALA C 48 -7.819 9.732 0.122 1.00 0.00 N +ATOM 614 CA ALA C 48 -7.797 8.389 0.647 1.00 0.00 C +ATOM 615 C ALA C 48 -6.509 7.943 1.314 1.00 0.00 C +ATOM 616 O ALA C 48 -6.424 6.809 1.775 1.00 0.00 O +ATOM 617 CB ALA C 48 -8.169 7.484 -0.506 1.00 0.00 C +ATOM 618 H ALA C 48 -7.907 9.885 -0.860 1.00 0.00 H +ATOM 619 HA ALA C 48 -8.571 8.348 1.391 1.00 0.00 H +ATOM 620 HB1 ALA C 48 -9.160 7.706 -0.845 1.00 0.00 H +ATOM 621 HB2 ALA C 48 -7.457 7.586 -1.294 1.00 0.00 H +ATOM 622 HB3 ALA C 48 -8.142 6.457 -0.200 1.00 0.00 H +ATOM 623 N ALA C 49 -5.480 8.782 1.353 1.00 0.00 N +ATOM 624 CA ALA C 49 -4.123 8.538 1.780 1.00 0.00 C +ATOM 625 C ALA C 49 -4.060 8.112 3.237 1.00 0.00 C +ATOM 626 O ALA C 49 -4.154 6.926 3.520 1.00 0.00 O +ATOM 627 CB ALA C 49 -3.272 9.733 1.384 1.00 0.00 C +ATOM 628 H ALA C 49 -5.672 9.722 1.073 1.00 0.00 H +ATOM 629 HA ALA C 49 -3.713 7.672 1.278 1.00 0.00 H +ATOM 630 HB1 ALA C 49 -3.726 10.656 1.699 1.00 0.00 H +ATOM 631 HB2 ALA C 49 -2.296 9.690 1.845 1.00 0.00 H +ATOM 632 HB3 ALA C 49 -3.185 9.716 0.309 1.00 0.00 H +ATOM 633 N ALA C 50 -3.864 9.012 4.198 1.00 0.00 N +ATOM 634 CA ALA C 50 -3.705 8.596 5.572 1.00 0.00 C +ATOM 635 C ALA C 50 -4.822 7.743 6.143 1.00 0.00 C +ATOM 636 O ALA C 50 -4.555 6.822 6.900 1.00 0.00 O +ATOM 637 CB ALA C 50 -3.373 9.806 6.426 1.00 0.00 C +ATOM 638 H ALA C 50 -3.775 9.977 3.966 1.00 0.00 H +ATOM 639 HA ALA C 50 -2.855 7.926 5.558 1.00 0.00 H +ATOM 640 HB1 ALA C 50 -4.119 10.549 6.350 1.00 0.00 H +ATOM 641 HB2 ALA C 50 -3.301 9.524 7.449 1.00 0.00 H +ATOM 642 HB3 ALA C 50 -2.441 10.223 6.131 1.00 0.00 H +ATOM 643 N ALA C 51 -6.050 7.940 5.672 1.00 0.00 N +ATOM 644 CA ALA C 51 -7.186 7.138 6.063 1.00 0.00 C +ATOM 645 C ALA C 51 -7.030 5.669 5.736 1.00 0.00 C +ATOM 646 O ALA C 51 -7.690 4.850 6.324 1.00 0.00 O +ATOM 647 CB ALA C 51 -8.460 7.709 5.469 1.00 0.00 C +ATOM 648 H ALA C 51 -6.142 8.682 5.018 1.00 0.00 H +ATOM 649 HA ALA C 51 -7.237 7.187 7.147 1.00 0.00 H +ATOM 650 HB1 ALA C 51 -8.421 7.699 4.391 1.00 0.00 H +ATOM 651 HB2 ALA C 51 -9.297 7.117 5.783 1.00 0.00 H +ATOM 652 HB3 ALA C 51 -8.627 8.721 5.795 1.00 0.00 H +ATOM 653 N ALA C 52 -6.136 5.299 4.834 1.00 0.00 N +ATOM 654 CA ALA C 52 -5.674 3.949 4.650 1.00 0.00 C +ATOM 655 C ALA C 52 -4.267 3.817 5.196 1.00 0.00 C +ATOM 656 O ALA C 52 -4.031 3.026 6.097 1.00 0.00 O +ATOM 657 CB ALA C 52 -5.735 3.627 3.171 1.00 0.00 C +ATOM 658 H ALA C 52 -5.667 6.021 4.331 1.00 0.00 H +ATOM 659 HA ALA C 52 -6.328 3.275 5.191 1.00 0.00 H +ATOM 660 HB1 ALA C 52 -4.913 4.047 2.656 1.00 0.00 H +ATOM 661 HB2 ALA C 52 -5.698 2.578 3.033 1.00 0.00 H +ATOM 662 HB3 ALA C 52 -6.599 4.035 2.725 1.00 0.00 H +ATOM 663 N ILE C 53 -3.316 4.562 4.638 1.00 0.00 N +ATOM 664 CA ILE C 53 -1.893 4.370 4.809 1.00 0.00 C +ATOM 665 C ILE C 53 -1.438 4.518 6.250 1.00 0.00 C +ATOM 666 O ILE C 53 -0.486 3.873 6.661 1.00 0.00 O +ATOM 667 CB ILE C 53 -1.082 5.268 3.890 1.00 0.00 C +ATOM 668 CG1 ILE C 53 -1.467 5.234 2.422 1.00 0.00 C +ATOM 669 CG2 ILE C 53 0.390 4.932 3.992 1.00 0.00 C +ATOM 670 CD1 ILE C 53 -1.483 3.865 1.800 1.00 0.00 C +ATOM 671 H ILE C 53 -3.634 5.231 3.962 1.00 0.00 H +ATOM 672 HA ILE C 53 -1.632 3.356 4.527 1.00 0.00 H +ATOM 673 HB ILE C 53 -1.223 6.274 4.260 1.00 0.00 H +ATOM 674 HG12 ILE C 53 -2.462 5.669 2.325 1.00 0.00 H +ATOM 675 HG13 ILE C 53 -0.821 5.849 1.835 1.00 0.00 H +ATOM 676 HG21 ILE C 53 0.941 5.400 3.200 1.00 0.00 H +ATOM 677 HG22 ILE C 53 0.771 5.328 4.915 1.00 0.00 H +ATOM 678 HG23 ILE C 53 0.520 3.879 3.916 1.00 0.00 H +ATOM 679 HD11 ILE C 53 -0.511 3.469 1.779 1.00 0.00 H +ATOM 680 HD12 ILE C 53 -2.105 3.236 2.360 1.00 0.00 H +ATOM 681 HD13 ILE C 53 -1.865 3.936 0.811 1.00 0.00 H +ATOM 682 N LYS C 54 -2.089 5.346 7.059 1.00 0.00 N +ATOM 683 CA LYS C 54 -1.656 5.604 8.414 1.00 0.00 C +ATOM 684 C LYS C 54 -1.919 4.403 9.304 1.00 0.00 C +ATOM 685 O LYS C 54 -1.053 4.020 10.072 1.00 0.00 O +ATOM 686 CB LYS C 54 -2.325 6.901 8.834 1.00 0.00 C +ATOM 687 CG LYS C 54 -1.556 7.799 9.782 1.00 0.00 C +ATOM 688 CD LYS C 54 -1.633 7.440 11.234 1.00 0.00 C +ATOM 689 CE LYS C 54 -2.741 7.719 11.865 1.00 0.00 C +ATOM 690 NZ LYS C 54 -2.716 7.529 13.284 1.00 0.00 N +ATOM 691 H LYS C 54 -2.939 5.751 6.733 1.00 0.00 H +ATOM 692 HA LYS C 54 -0.580 5.732 8.379 1.00 0.00 H +ATOM 693 HB2 LYS C 54 -2.514 7.481 7.930 1.00 0.00 H +ATOM 694 HB3 LYS C 54 -3.304 6.650 9.207 1.00 0.00 H +ATOM 695 HG2 LYS C 54 -0.508 7.797 9.483 1.00 0.00 H +ATOM 696 HG3 LYS C 54 -1.912 8.792 9.662 1.00 0.00 H +ATOM 697 HD2 LYS C 54 -1.441 6.372 11.330 1.00 0.00 H +ATOM 698 HD3 LYS C 54 -0.972 7.894 11.713 1.00 0.00 H +ATOM 699 HE2 LYS C 54 -2.986 8.765 11.680 1.00 0.00 H +ATOM 700 HE3 LYS C 54 -3.395 7.236 11.431 1.00 0.00 H +ATOM 701 HZ1 LYS C 54 -3.406 7.720 13.696 1.00 0.00 H +ATOM 702 HZ2 LYS C 54 -2.588 6.778 13.502 1.00 0.00 H +ATOM 703 HZ3 LYS C 54 -2.149 7.954 13.698 1.00 0.00 H +ATOM 704 N ALA C 55 -3.027 3.707 9.073 1.00 0.00 N +ATOM 705 CA ALA C 55 -3.263 2.366 9.554 1.00 0.00 C +ATOM 706 C ALA C 55 -2.325 1.332 8.955 1.00 0.00 C +ATOM 707 O ALA C 55 -1.717 0.535 9.659 1.00 0.00 O +ATOM 708 CB ALA C 55 -4.706 1.946 9.356 1.00 0.00 C +ATOM 709 H ALA C 55 -3.694 4.092 8.426 1.00 0.00 H +ATOM 710 HA ALA C 55 -3.090 2.372 10.623 1.00 0.00 H +ATOM 711 HB1 ALA C 55 -4.971 1.869 8.337 1.00 0.00 H +ATOM 712 HB2 ALA C 55 -4.846 0.990 9.809 1.00 0.00 H +ATOM 713 HB3 ALA C 55 -5.362 2.676 9.788 1.00 0.00 H +ATOM 714 N ILE C 56 -2.135 1.380 7.639 1.00 0.00 N +ATOM 715 CA ILE C 56 -1.451 0.340 6.899 1.00 0.00 C +ATOM 716 C ILE C 56 0.036 0.388 7.187 1.00 0.00 C +ATOM 717 O ILE C 56 0.604 -0.672 7.400 1.00 0.00 O +ATOM 718 CB ILE C 56 -1.852 0.323 5.437 1.00 0.00 C +ATOM 719 CG1 ILE C 56 -3.274 -0.156 5.244 1.00 0.00 C +ATOM 720 CG2 ILE C 56 -0.931 -0.478 4.544 1.00 0.00 C +ATOM 721 CD1 ILE C 56 -3.531 -1.645 5.309 1.00 0.00 C +ATOM 722 H ILE C 56 -2.515 2.190 7.183 1.00 0.00 H +ATOM 723 HA ILE C 56 -1.761 -0.607 7.321 1.00 0.00 H +ATOM 724 HB ILE C 56 -1.829 1.340 5.082 1.00 0.00 H +ATOM 725 HG12 ILE C 56 -3.902 0.334 5.988 1.00 0.00 H +ATOM 726 HG13 ILE C 56 -3.592 0.171 4.271 1.00 0.00 H +ATOM 727 HG21 ILE C 56 -0.812 -1.492 4.870 1.00 0.00 H +ATOM 728 HG22 ILE C 56 -1.261 -0.396 3.527 1.00 0.00 H +ATOM 729 HG23 ILE C 56 0.039 -0.038 4.574 1.00 0.00 H +ATOM 730 HD11 ILE C 56 -3.300 -2.079 5.886 1.00 0.00 H +ATOM 731 HD12 ILE C 56 -3.289 -2.060 4.778 1.00 0.00 H +ATOM 732 HD13 ILE C 56 -4.232 -1.914 5.283 1.00 0.00 H +ATOM 733 N ALA C 57 0.670 1.536 7.396 1.00 0.00 N +ATOM 734 CA ALA C 57 2.060 1.592 7.757 1.00 0.00 C +ATOM 735 C ALA C 57 2.373 1.013 9.121 1.00 0.00 C +ATOM 736 O ALA C 57 3.489 0.585 9.347 1.00 0.00 O +ATOM 737 CB ALA C 57 2.520 3.028 7.578 1.00 0.00 C +ATOM 738 H ALA C 57 0.137 2.374 7.266 1.00 0.00 H +ATOM 739 HA ALA C 57 2.623 1.017 7.047 1.00 0.00 H +ATOM 740 HB1 ALA C 57 3.551 3.130 7.784 1.00 0.00 H +ATOM 741 HB2 ALA C 57 2.339 3.315 6.576 1.00 0.00 H +ATOM 742 HB3 ALA C 57 1.994 3.683 8.213 1.00 0.00 H +ATOM 743 N ALA C 58 1.380 0.916 9.990 1.00 0.00 N +ATOM 744 CA ALA C 58 1.450 0.247 11.267 1.00 0.00 C +ATOM 745 C ALA C 58 1.120 -1.223 11.196 1.00 0.00 C +ATOM 746 O ALA C 58 1.782 -2.026 11.836 1.00 0.00 O +ATOM 747 CB ALA C 58 0.549 0.967 12.247 1.00 0.00 C +ATOM 748 H ALA C 58 0.514 1.217 9.609 1.00 0.00 H +ATOM 749 HA ALA C 58 2.443 0.339 11.664 1.00 0.00 H +ATOM 750 HB1 ALA C 58 0.622 0.496 13.195 1.00 0.00 H +ATOM 751 HB2 ALA C 58 0.842 1.976 12.333 1.00 0.00 H +ATOM 752 HB3 ALA C 58 -0.460 0.941 11.957 1.00 0.00 H +ATOM 753 N ILE C 59 0.171 -1.590 10.344 1.00 0.00 N +ATOM 754 CA ILE C 59 -0.157 -2.940 9.950 1.00 0.00 C +ATOM 755 C ILE C 59 1.008 -3.601 9.236 1.00 0.00 C +ATOM 756 O ILE C 59 1.297 -4.765 9.467 1.00 0.00 O +ATOM 757 CB ILE C 59 -1.445 -2.945 9.142 1.00 0.00 C +ATOM 758 CG1 ILE C 59 -2.640 -2.634 10.022 1.00 0.00 C +ATOM 759 CG2 ILE C 59 -1.703 -4.197 8.329 1.00 0.00 C +ATOM 760 CD1 ILE C 59 -3.838 -2.046 9.301 1.00 0.00 C +ATOM 761 H ILE C 59 -0.298 -0.824 9.910 1.00 0.00 H +ATOM 762 HA ILE C 59 -0.379 -3.523 10.830 1.00 0.00 H +ATOM 763 HB ILE C 59 -1.374 -2.148 8.413 1.00 0.00 H +ATOM 764 HG12 ILE C 59 -2.946 -3.553 10.523 1.00 0.00 H +ATOM 765 HG13 ILE C 59 -2.378 -1.927 10.793 1.00 0.00 H +ATOM 766 HG21 ILE C 59 -0.912 -4.367 7.627 1.00 0.00 H +ATOM 767 HG22 ILE C 59 -1.795 -5.050 8.962 1.00 0.00 H +ATOM 768 HG23 ILE C 59 -2.602 -4.089 7.745 1.00 0.00 H +ATOM 769 HD11 ILE C 59 -3.568 -1.137 8.811 1.00 0.00 H +ATOM 770 HD12 ILE C 59 -4.266 -2.718 8.596 1.00 0.00 H +ATOM 771 HD13 ILE C 59 -4.614 -1.806 9.996 1.00 0.00 H +ATOM 772 N ILE C 60 1.800 -2.857 8.475 1.00 0.00 N +ATOM 773 CA ILE C 60 3.032 -3.307 7.874 1.00 0.00 C +ATOM 774 C ILE C 60 4.050 -3.758 8.902 1.00 0.00 C +ATOM 775 O ILE C 60 4.608 -4.830 8.768 1.00 0.00 O +ATOM 776 CB ILE C 60 3.541 -2.194 6.979 1.00 0.00 C +ATOM 777 CG1 ILE C 60 2.745 -2.292 5.693 1.00 0.00 C +ATOM 778 CG2 ILE C 60 5.030 -2.250 6.691 1.00 0.00 C +ATOM 779 CD1 ILE C 60 3.104 -1.377 4.536 1.00 0.00 C +ATOM 780 H ILE C 60 1.490 -1.932 8.268 1.00 0.00 H +ATOM 781 HA ILE C 60 2.811 -4.214 7.326 1.00 0.00 H +ATOM 782 HB ILE C 60 3.342 -1.245 7.461 1.00 0.00 H +ATOM 783 HG12 ILE C 60 2.835 -3.318 5.337 1.00 0.00 H +ATOM 784 HG13 ILE C 60 1.704 -2.140 5.913 1.00 0.00 H +ATOM 785 HG21 ILE C 60 5.371 -1.461 6.051 1.00 0.00 H +ATOM 786 HG22 ILE C 60 5.564 -2.153 7.597 1.00 0.00 H +ATOM 787 HG23 ILE C 60 5.286 -3.153 6.199 1.00 0.00 H +ATOM 788 HD11 ILE C 60 4.074 -1.654 4.163 1.00 0.00 H +ATOM 789 HD12 ILE C 60 2.397 -1.510 3.737 1.00 0.00 H +ATOM 790 HD13 ILE C 60 3.107 -0.355 4.854 1.00 0.00 H +ATOM 791 N LYS C 61 4.228 -2.968 9.947 1.00 0.00 N +ATOM 792 CA LYS C 61 5.054 -3.237 11.090 1.00 0.00 C +ATOM 793 C LYS C 61 4.657 -4.477 11.864 1.00 0.00 C +ATOM 794 O LYS C 61 5.511 -5.218 12.297 1.00 0.00 O +ATOM 795 CB LYS C 61 5.111 -1.959 11.915 1.00 0.00 C +ATOM 796 CG LYS C 61 6.244 -1.970 12.890 1.00 0.00 C +ATOM 797 CD LYS C 61 6.577 -0.626 13.499 1.00 0.00 C +ATOM 798 CE LYS C 61 5.472 -0.059 14.318 1.00 0.00 C +ATOM 799 NZ LYS C 61 5.677 1.256 14.762 1.00 0.00 N +ATOM 800 H LYS C 61 3.740 -2.101 9.916 1.00 0.00 H +ATOM 801 HA LYS C 61 6.049 -3.440 10.715 1.00 0.00 H +ATOM 802 HB2 LYS C 61 5.210 -1.100 11.252 1.00 0.00 H +ATOM 803 HB3 LYS C 61 4.189 -1.844 12.450 1.00 0.00 H +ATOM 804 HG2 LYS C 61 6.011 -2.672 13.691 1.00 0.00 H +ATOM 805 HG3 LYS C 61 7.100 -2.324 12.399 1.00 0.00 H +ATOM 806 HD2 LYS C 61 7.463 -0.732 14.124 1.00 0.00 H +ATOM 807 HD3 LYS C 61 6.825 0.061 12.738 1.00 0.00 H +ATOM 808 HE2 LYS C 61 4.549 -0.087 13.740 1.00 0.00 H +ATOM 809 HE3 LYS C 61 5.358 -0.695 15.104 1.00 0.00 H +ATOM 810 HZ1 LYS C 61 5.782 1.837 14.061 1.00 0.00 H +ATOM 811 HZ2 LYS C 61 5.010 1.616 15.364 1.00 0.00 H +ATOM 812 HZ3 LYS C 61 6.499 1.302 15.203 1.00 0.00 H +ATOM 813 N ALA C 62 3.356 -4.694 12.010 1.00 0.00 N +ATOM 814 CA ALA C 62 2.775 -5.829 12.683 1.00 0.00 C +ATOM 815 C ALA C 62 2.854 -7.096 11.861 1.00 0.00 C +ATOM 816 O ALA C 62 3.193 -8.149 12.368 1.00 0.00 O +ATOM 817 CB ALA C 62 1.351 -5.455 13.048 1.00 0.00 C +ATOM 818 H ALA C 62 2.765 -4.010 11.586 1.00 0.00 H +ATOM 819 HA ALA C 62 3.322 -5.949 13.609 1.00 0.00 H +ATOM 820 HB1 ALA C 62 0.780 -5.239 12.184 1.00 0.00 H +ATOM 821 HB2 ALA C 62 0.927 -6.291 13.553 1.00 0.00 H +ATOM 822 HB3 ALA C 62 1.313 -4.601 13.684 1.00 0.00 H +ATOM 823 N GLY C 63 2.573 -6.967 10.582 1.00 0.00 N +ATOM 824 CA GLY C 63 2.702 -7.980 9.567 1.00 0.00 C +ATOM 825 C GLY C 63 4.084 -8.557 9.387 1.00 0.00 C +ATOM 826 O GLY C 63 4.235 -9.738 9.127 1.00 0.00 O +ATOM 827 H GLY C 63 2.252 -6.071 10.293 1.00 0.00 H +ATOM 828 HA2 GLY C 63 2.005 -8.768 9.765 1.00 0.00 H +ATOM 829 HA3 GLY C 63 2.420 -7.555 8.625 1.00 0.00 H +ATOM 830 N GLY C 64 5.127 -7.757 9.558 1.00 0.00 N +ATOM 831 CA GLY C 64 6.506 -8.164 9.477 1.00 0.00 C +ATOM 832 C GLY C 64 7.089 -8.163 8.084 1.00 0.00 C +ATOM 833 O GLY C 64 7.916 -8.983 7.739 1.00 0.00 O +ATOM 834 H GLY C 64 4.903 -6.821 9.763 1.00 0.00 H +ATOM 835 HA2 GLY C 64 7.091 -7.501 10.063 1.00 0.00 H +ATOM 836 HA3 GLY C 64 6.600 -9.168 9.825 1.00 0.00 H +ATOM 837 N TYR C 65 6.626 -7.235 7.255 1.00 0.00 N +ATOM 838 CA TYR C 65 6.933 -7.146 5.871 1.00 0.00 C +ATOM 839 C TYR C 65 8.362 -6.903 5.550 1.00 0.00 C +ATOM 840 O TYR C 65 8.729 -7.030 4.441 1.00 0.00 O +ATOM 841 CB TYR C 65 6.093 -6.036 5.290 1.00 0.00 C +ATOM 842 CG TYR C 65 4.785 -6.419 4.658 1.00 0.00 C +ATOM 843 CD1 TYR C 65 4.744 -7.147 3.479 1.00 0.00 C +ATOM 844 CD2 TYR C 65 3.627 -5.869 5.194 1.00 0.00 C +ATOM 845 CE1 TYR C 65 3.521 -7.269 2.821 1.00 0.00 C +ATOM 846 CE2 TYR C 65 2.401 -5.953 4.532 1.00 0.00 C +ATOM 847 CZ TYR C 65 2.369 -6.651 3.322 1.00 0.00 C +ATOM 848 OH TYR C 65 1.175 -6.801 2.698 1.00 0.00 O +ATOM 849 H TYR C 65 5.940 -6.601 7.588 1.00 0.00 H +ATOM 850 HA TYR C 65 6.635 -8.049 5.416 1.00 0.00 H +ATOM 851 HB2 TYR C 65 5.870 -5.352 6.109 1.00 0.00 H +ATOM 852 HB3 TYR C 65 6.620 -5.429 4.571 1.00 0.00 H +ATOM 853 HD1 TYR C 65 5.617 -7.596 3.068 1.00 0.00 H +ATOM 854 HD2 TYR C 65 3.703 -5.355 6.125 1.00 0.00 H +ATOM 855 HE1 TYR C 65 3.464 -7.839 1.923 1.00 0.00 H +ATOM 856 HE2 TYR C 65 1.525 -5.500 4.933 1.00 0.00 H +ATOM 857 HH TYR C 65 0.575 -7.149 3.340 1.00 0.00 H +HETATM 858 N NH2 C 66 9.207 -6.479 6.414 1.00 0.00 N +HETATM 859 HN1 NH2 C 66 10.133 -6.291 6.143 1.00 0.00 H +HETATM 860 HN2 NH2 C 66 8.887 -6.295 7.313 1.00 0.00 H +TER 861 NH2 C 66 +HETATM 862 C ACE D 67 4.714 -11.718 4.890 1.00 0.00 C +HETATM 863 O ACE D 67 4.096 -11.081 4.099 1.00 0.00 O +HETATM 864 CH3 ACE D 67 5.665 -11.055 5.817 1.00 0.00 C +HETATM 865 H1 ACE D 67 6.096 -10.720 5.797 1.00 0.00 H +HETATM 866 H2 ACE D 67 5.625 -10.723 6.165 1.00 0.00 H +HETATM 867 H3 ACE D 67 5.947 -11.230 6.152 1.00 0.00 H +ATOM 868 N ALA D 68 4.606 -13.021 4.969 1.00 0.00 N +ATOM 869 CA ALA D 68 3.786 -13.820 4.121 1.00 0.00 C +ATOM 870 C ALA D 68 2.310 -13.667 4.368 1.00 0.00 C +ATOM 871 O ALA D 68 1.557 -13.515 3.447 1.00 0.00 O +ATOM 872 CB ALA D 68 4.177 -15.256 4.331 1.00 0.00 C +ATOM 873 H ALA D 68 5.123 -13.467 5.651 1.00 0.00 H +ATOM 874 HA ALA D 68 3.947 -13.535 3.100 1.00 0.00 H +ATOM 875 HB1 ALA D 68 5.148 -15.413 4.043 1.00 0.00 H +ATOM 876 HB2 ALA D 68 4.106 -15.520 5.325 1.00 0.00 H +ATOM 877 HB3 ALA D 68 3.549 -15.868 3.780 1.00 0.00 H +ATOM 878 N LYS D 69 1.887 -13.627 5.606 1.00 0.00 N +ATOM 879 CA LYS D 69 0.517 -13.454 5.976 1.00 0.00 C +ATOM 880 C LYS D 69 0.062 -12.014 5.858 1.00 0.00 C +ATOM 881 O LYS D 69 -1.022 -11.753 5.355 1.00 0.00 O +ATOM 882 CB LYS D 69 0.280 -13.948 7.378 1.00 0.00 C +ATOM 883 CG LYS D 69 0.418 -15.452 7.494 1.00 0.00 C +ATOM 884 CD LYS D 69 0.095 -15.904 8.887 1.00 0.00 C +ATOM 885 CE LYS D 69 0.264 -17.391 8.963 1.00 0.00 C +ATOM 886 NZ LYS D 69 -0.102 -17.896 10.259 1.00 0.00 N +ATOM 887 H LYS D 69 2.562 -13.690 6.310 1.00 0.00 H +ATOM 888 HA LYS D 69 -0.095 -14.040 5.306 1.00 0.00 H +ATOM 889 HB2 LYS D 69 0.968 -13.461 8.069 1.00 0.00 H +ATOM 890 HB3 LYS D 69 -0.716 -13.654 7.624 1.00 0.00 H +ATOM 891 HG2 LYS D 69 -0.233 -15.947 6.774 1.00 0.00 H +ATOM 892 HG3 LYS D 69 1.419 -15.724 7.281 1.00 0.00 H +ATOM 893 HD2 LYS D 69 0.744 -15.408 9.609 1.00 0.00 H +ATOM 894 HD3 LYS D 69 -0.905 -15.648 9.128 1.00 0.00 H +ATOM 895 HE2 LYS D 69 -0.359 -17.865 8.205 1.00 0.00 H +ATOM 896 HE3 LYS D 69 1.256 -17.648 8.731 1.00 0.00 H +ATOM 897 HZ1 LYS D 69 0.385 -17.516 10.942 1.00 0.00 H +ATOM 898 HZ2 LYS D 69 -0.979 -17.722 10.449 1.00 0.00 H +ATOM 899 HZ3 LYS D 69 -0.002 -18.830 10.335 1.00 0.00 H +ATOM 900 N ALA D 70 0.959 -11.087 6.178 1.00 0.00 N +ATOM 901 CA ALA D 70 0.863 -9.674 5.896 1.00 0.00 C +ATOM 902 C ALA D 70 0.428 -9.396 4.469 1.00 0.00 C +ATOM 903 O ALA D 70 -0.321 -8.478 4.163 1.00 0.00 O +ATOM 904 CB ALA D 70 2.234 -9.070 6.157 1.00 0.00 C +ATOM 905 H ALA D 70 1.794 -11.415 6.625 1.00 0.00 H +ATOM 906 HA ALA D 70 0.156 -9.220 6.578 1.00 0.00 H +ATOM 907 HB1 ALA D 70 2.209 -8.030 6.250 1.00 0.00 H +ATOM 908 HB2 ALA D 70 2.670 -9.421 7.037 1.00 0.00 H +ATOM 909 HB3 ALA D 70 2.900 -9.319 5.413 1.00 0.00 H +ATOM 910 N ALA D 71 0.889 -10.253 3.564 1.00 0.00 N +ATOM 911 CA ALA D 71 0.767 -10.126 2.131 1.00 0.00 C +ATOM 912 C ALA D 71 -0.549 -10.621 1.567 1.00 0.00 C +ATOM 913 O ALA D 71 -0.786 -10.550 0.376 1.00 0.00 O +ATOM 914 CB ALA D 71 1.959 -10.737 1.426 1.00 0.00 C +ATOM 915 H ALA D 71 1.280 -11.082 3.963 1.00 0.00 H +ATOM 916 HA ALA D 71 0.747 -9.065 1.921 1.00 0.00 H +ATOM 917 HB1 ALA D 71 2.846 -10.303 1.834 1.00 0.00 H +ATOM 918 HB2 ALA D 71 1.996 -11.787 1.564 1.00 0.00 H +ATOM 919 HB3 ALA D 71 1.904 -10.543 0.384 1.00 0.00 H +ATOM 920 N ALA D 72 -1.472 -11.047 2.418 1.00 0.00 N +ATOM 921 CA ALA D 72 -2.883 -10.997 2.144 1.00 0.00 C +ATOM 922 C ALA D 72 -3.571 -9.938 2.975 1.00 0.00 C +ATOM 923 O ALA D 72 -4.122 -8.996 2.424 1.00 0.00 O +ATOM 924 CB ALA D 72 -3.470 -12.379 2.308 1.00 0.00 C +ATOM 925 H ALA D 72 -1.182 -11.180 3.359 1.00 0.00 H +ATOM 926 HA ALA D 72 -3.013 -10.682 1.125 1.00 0.00 H +ATOM 927 HB1 ALA D 72 -3.069 -12.998 1.562 1.00 0.00 H +ATOM 928 HB2 ALA D 72 -3.262 -12.781 3.259 1.00 0.00 H +ATOM 929 HB3 ALA D 72 -4.517 -12.404 2.188 1.00 0.00 H +ATOM 930 N ALA D 73 -3.458 -9.988 4.299 1.00 0.00 N +ATOM 931 CA ALA D 73 -4.226 -9.222 5.252 1.00 0.00 C +ATOM 932 C ALA D 73 -4.132 -7.730 5.037 1.00 0.00 C +ATOM 933 O ALA D 73 -5.117 -7.076 5.219 1.00 0.00 O +ATOM 934 CB ALA D 73 -3.790 -9.605 6.639 1.00 0.00 C +ATOM 935 H ALA D 73 -2.871 -10.729 4.626 1.00 0.00 H +ATOM 936 HA ALA D 73 -5.253 -9.476 5.117 1.00 0.00 H +ATOM 937 HB1 ALA D 73 -4.357 -9.091 7.363 1.00 0.00 H +ATOM 938 HB2 ALA D 73 -3.913 -10.630 6.788 1.00 0.00 H +ATOM 939 HB3 ALA D 73 -2.769 -9.389 6.791 1.00 0.00 H +ATOM 940 N ALA D 74 -2.976 -7.188 4.690 1.00 0.00 N +ATOM 941 CA ALA D 74 -2.864 -5.762 4.497 1.00 0.00 C +ATOM 942 C ALA D 74 -3.326 -5.364 3.115 1.00 0.00 C +ATOM 943 O ALA D 74 -3.992 -4.367 2.948 1.00 0.00 O +ATOM 944 CB ALA D 74 -1.425 -5.375 4.741 1.00 0.00 C +ATOM 945 H ALA D 74 -2.207 -7.781 4.463 1.00 0.00 H +ATOM 946 HA ALA D 74 -3.505 -5.255 5.197 1.00 0.00 H +ATOM 947 HB1 ALA D 74 -1.341 -4.313 4.717 1.00 0.00 H +ATOM 948 HB2 ALA D 74 -1.116 -5.718 5.703 1.00 0.00 H +ATOM 949 HB3 ALA D 74 -0.807 -5.758 3.975 1.00 0.00 H +ATOM 950 N ILE D 75 -2.986 -6.172 2.121 1.00 0.00 N +ATOM 951 CA ILE D 75 -3.357 -5.960 0.742 1.00 0.00 C +ATOM 952 C ILE D 75 -4.862 -5.985 0.559 1.00 0.00 C +ATOM 953 O ILE D 75 -5.407 -5.154 -0.139 1.00 0.00 O +ATOM 954 CB ILE D 75 -2.739 -7.040 -0.125 1.00 0.00 C +ATOM 955 CG1 ILE D 75 -1.242 -7.212 0.039 1.00 0.00 C +ATOM 956 CG2 ILE D 75 -3.088 -6.788 -1.576 1.00 0.00 C +ATOM 957 CD1 ILE D 75 -0.432 -5.959 -0.215 1.00 0.00 C +ATOM 958 H ILE D 75 -2.468 -6.981 2.385 1.00 0.00 H +ATOM 959 HA ILE D 75 -2.996 -4.981 0.446 1.00 0.00 H +ATOM 960 HB ILE D 75 -3.218 -7.971 0.149 1.00 0.00 H +ATOM 961 HG12 ILE D 75 -1.037 -7.564 1.051 1.00 0.00 H +ATOM 962 HG13 ILE D 75 -0.911 -7.980 -0.638 1.00 0.00 H +ATOM 963 HG21 ILE D 75 -3.631 -7.200 -1.845 1.00 0.00 H +ATOM 964 HG22 ILE D 75 -2.604 -6.970 -2.099 1.00 0.00 H +ATOM 965 HG23 ILE D 75 -3.289 -6.098 -1.820 1.00 0.00 H +ATOM 966 HD11 ILE D 75 0.612 -6.176 -0.128 1.00 0.00 H +ATOM 967 HD12 ILE D 75 -0.637 -5.575 -1.186 1.00 0.00 H +ATOM 968 HD13 ILE D 75 -0.688 -5.199 0.485 1.00 0.00 H +ATOM 969 N LYS D 76 -5.518 -6.946 1.197 1.00 0.00 N +ATOM 970 CA LYS D 76 -6.939 -7.185 1.079 1.00 0.00 C +ATOM 971 C LYS D 76 -7.771 -6.052 1.653 1.00 0.00 C +ATOM 972 O LYS D 76 -8.774 -5.686 1.075 1.00 0.00 O +ATOM 973 CB LYS D 76 -7.229 -8.502 1.783 1.00 0.00 C +ATOM 974 CG LYS D 76 -6.993 -9.696 0.876 1.00 0.00 C +ATOM 975 CD LYS D 76 -7.393 -11.021 1.494 1.00 0.00 C +ATOM 976 CE LYS D 76 -7.330 -12.104 0.441 1.00 0.00 C +ATOM 977 NZ LYS D 76 -7.803 -13.397 0.881 1.00 0.00 N +ATOM 978 H LYS D 76 -4.945 -7.538 1.762 1.00 0.00 H +ATOM 979 HA LYS D 76 -7.205 -7.188 0.028 1.00 0.00 H +ATOM 980 HB2 LYS D 76 -6.610 -8.586 2.676 1.00 0.00 H +ATOM 981 HB3 LYS D 76 -8.261 -8.530 2.091 1.00 0.00 H +ATOM 982 HG2 LYS D 76 -7.553 -9.556 -0.048 1.00 0.00 H +ATOM 983 HG3 LYS D 76 -5.949 -9.711 0.608 1.00 0.00 H +ATOM 984 HD2 LYS D 76 -6.752 -11.267 2.340 1.00 0.00 H +ATOM 985 HD3 LYS D 76 -8.393 -10.923 1.834 1.00 0.00 H +ATOM 986 HE2 LYS D 76 -7.894 -11.791 -0.438 1.00 0.00 H +ATOM 987 HE3 LYS D 76 -6.319 -12.219 0.177 1.00 0.00 H +ATOM 988 HZ1 LYS D 76 -7.356 -13.679 1.711 1.00 0.00 H +ATOM 989 HZ2 LYS D 76 -8.755 -13.400 1.062 1.00 0.00 H +ATOM 990 HZ3 LYS D 76 -7.599 -14.116 0.241 1.00 0.00 H +ATOM 991 N ALA D 77 -7.299 -5.476 2.750 1.00 0.00 N +ATOM 992 CA ALA D 77 -7.746 -4.168 3.169 1.00 0.00 C +ATOM 993 C ALA D 77 -7.520 -3.132 2.084 1.00 0.00 C +ATOM 994 O ALA D 77 -8.448 -2.502 1.599 1.00 0.00 O +ATOM 995 CB ALA D 77 -7.112 -3.883 4.520 1.00 0.00 C +ATOM 996 H ALA D 77 -6.501 -5.914 3.165 1.00 0.00 H +ATOM 997 HA ALA D 77 -8.818 -4.193 3.312 1.00 0.00 H +ATOM 998 HB1 ALA D 77 -6.749 -4.372 4.901 1.00 0.00 H +ATOM 999 HB2 ALA D 77 -7.489 -3.700 5.039 1.00 0.00 H +ATOM 1000 HB3 ALA D 77 -6.623 -3.379 4.602 1.00 0.00 H +ATOM 1001 N ILE D 78 -6.285 -2.897 1.646 1.00 0.00 N +ATOM 1002 CA ILE D 78 -5.914 -1.763 0.837 1.00 0.00 C +ATOM 1003 C ILE D 78 -6.512 -1.846 -0.555 1.00 0.00 C +ATOM 1004 O ILE D 78 -7.045 -0.841 -0.985 1.00 0.00 O +ATOM 1005 CB ILE D 78 -4.425 -1.466 0.904 1.00 0.00 C +ATOM 1006 CG1 ILE D 78 -4.102 -0.062 1.374 1.00 0.00 C +ATOM 1007 CG2 ILE D 78 -3.629 -1.828 -0.334 1.00 0.00 C +ATOM 1008 CD1 ILE D 78 -4.470 1.078 0.450 1.00 0.00 C +ATOM 1009 H ILE D 78 -5.597 -3.592 1.864 1.00 0.00 H +ATOM 1010 HA ILE D 78 -6.425 -0.920 1.292 1.00 0.00 H +ATOM 1011 HB ILE D 78 -4.008 -2.114 1.666 1.00 0.00 H +ATOM 1012 HG12 ILE D 78 -4.619 0.102 2.319 1.00 0.00 H +ATOM 1013 HG13 ILE D 78 -3.048 -0.036 1.602 1.00 0.00 H +ATOM 1014 HG21 ILE D 78 -3.805 -2.849 -0.621 1.00 0.00 H +ATOM 1015 HG22 ILE D 78 -3.927 -1.207 -1.143 1.00 0.00 H +ATOM 1016 HG23 ILE D 78 -2.571 -1.676 -0.181 1.00 0.00 H +ATOM 1017 HD11 ILE D 78 -3.937 0.997 -0.464 1.00 0.00 H +ATOM 1018 HD12 ILE D 78 -5.501 1.121 0.279 1.00 0.00 H +ATOM 1019 HD13 ILE D 78 -4.195 2.012 0.867 1.00 0.00 H +ATOM 1020 N ALA D 79 -6.536 -2.995 -1.221 1.00 0.00 N +ATOM 1021 CA ALA D 79 -7.089 -3.031 -2.553 1.00 0.00 C +ATOM 1022 C ALA D 79 -8.585 -2.783 -2.608 1.00 0.00 C +ATOM 1023 O ALA D 79 -9.105 -2.369 -3.626 1.00 0.00 O +ATOM 1024 CB ALA D 79 -6.747 -4.350 -3.218 1.00 0.00 C +ATOM 1025 H ALA D 79 -6.122 -3.780 -0.766 1.00 0.00 H +ATOM 1026 HA ALA D 79 -6.627 -2.237 -3.129 1.00 0.00 H +ATOM 1027 HB1 ALA D 79 -7.112 -4.380 -4.216 1.00 0.00 H +ATOM 1028 HB2 ALA D 79 -5.694 -4.478 -3.225 1.00 0.00 H +ATOM 1029 HB3 ALA D 79 -7.141 -5.176 -2.667 1.00 0.00 H +ATOM 1030 N ALA D 80 -9.291 -2.952 -1.495 1.00 0.00 N +ATOM 1031 CA ALA D 80 -10.670 -2.567 -1.295 1.00 0.00 C +ATOM 1032 C ALA D 80 -10.816 -1.106 -0.948 1.00 0.00 C +ATOM 1033 O ALA D 80 -11.608 -0.407 -1.542 1.00 0.00 O +ATOM 1034 CB ALA D 80 -11.288 -3.446 -0.240 1.00 0.00 C +ATOM 1035 H ALA D 80 -8.714 -3.174 -0.707 1.00 0.00 H +ATOM 1036 HA ALA D 80 -11.218 -2.696 -2.215 1.00 0.00 H +ATOM 1037 HB1 ALA D 80 -12.327 -3.250 -0.170 1.00 0.00 H +ATOM 1038 HB2 ALA D 80 -11.213 -4.441 -0.483 1.00 0.00 H +ATOM 1039 HB3 ALA D 80 -10.902 -3.291 0.706 1.00 0.00 H +ATOM 1040 N ILE D 81 -9.990 -0.611 -0.037 1.00 0.00 N +ATOM 1041 CA ILE D 81 -9.912 0.769 0.387 1.00 0.00 C +ATOM 1042 C ILE D 81 -9.427 1.672 -0.730 1.00 0.00 C +ATOM 1043 O ILE D 81 -9.871 2.804 -0.812 1.00 0.00 O +ATOM 1044 CB ILE D 81 -9.043 0.886 1.631 1.00 0.00 C +ATOM 1045 CG1 ILE D 81 -9.668 0.219 2.843 1.00 0.00 C +ATOM 1046 CG2 ILE D 81 -8.727 2.327 1.986 1.00 0.00 C +ATOM 1047 CD1 ILE D 81 -8.695 -0.177 3.935 1.00 0.00 C +ATOM 1048 H ILE D 81 -9.308 -1.251 0.325 1.00 0.00 H +ATOM 1049 HA ILE D 81 -10.899 1.123 0.650 1.00 0.00 H +ATOM 1050 HB ILE D 81 -8.094 0.423 1.405 1.00 0.00 H +ATOM 1051 HG12 ILE D 81 -10.405 0.903 3.265 1.00 0.00 H +ATOM 1052 HG13 ILE D 81 -10.204 -0.673 2.566 1.00 0.00 H +ATOM 1053 HG21 ILE D 81 -8.314 2.420 2.978 1.00 0.00 H +ATOM 1054 HG22 ILE D 81 -8.004 2.730 1.304 1.00 0.00 H +ATOM 1055 HG23 ILE D 81 -9.602 2.919 1.948 1.00 0.00 H +ATOM 1056 HD11 ILE D 81 -8.693 0.107 4.486 1.00 0.00 H +ATOM 1057 HD12 ILE D 81 -8.634 -0.782 4.206 1.00 0.00 H +ATOM 1058 HD13 ILE D 81 -8.026 -0.161 3.899 1.00 0.00 H +ATOM 1059 N ILE D 82 -8.654 1.186 -1.697 1.00 0.00 N +ATOM 1060 CA ILE D 82 -8.301 1.931 -2.883 1.00 0.00 C +ATOM 1061 C ILE D 82 -9.527 2.309 -3.694 1.00 0.00 C +ATOM 1062 O ILE D 82 -9.716 3.460 -4.034 1.00 0.00 O +ATOM 1063 CB ILE D 82 -7.256 1.164 -3.680 1.00 0.00 C +ATOM 1064 CG1 ILE D 82 -5.915 1.289 -2.990 1.00 0.00 C +ATOM 1065 CG2 ILE D 82 -7.116 1.711 -5.095 1.00 0.00 C +ATOM 1066 CD1 ILE D 82 -4.745 0.534 -3.590 1.00 0.00 C +ATOM 1067 H ILE D 82 -8.222 0.292 -1.549 1.00 0.00 H +ATOM 1068 HA ILE D 82 -7.858 2.865 -2.555 1.00 0.00 H +ATOM 1069 HB ILE D 82 -7.565 0.127 -3.675 1.00 0.00 H +ATOM 1070 HG12 ILE D 82 -5.651 2.345 -2.950 1.00 0.00 H +ATOM 1071 HG13 ILE D 82 -6.038 0.946 -1.969 1.00 0.00 H +ATOM 1072 HG21 ILE D 82 -6.829 2.739 -5.069 1.00 0.00 H +ATOM 1073 HG22 ILE D 82 -6.407 1.190 -5.705 1.00 0.00 H +ATOM 1074 HG23 ILE D 82 -8.014 1.633 -5.650 1.00 0.00 H +ATOM 1075 HD11 ILE D 82 -3.900 0.646 -2.954 1.00 0.00 H +ATOM 1076 HD12 ILE D 82 -4.965 -0.503 -3.695 1.00 0.00 H +ATOM 1077 HD13 ILE D 82 -4.488 1.009 -4.514 1.00 0.00 H +ATOM 1078 N LYS D 83 -10.388 1.343 -3.975 1.00 0.00 N +ATOM 1079 CA LYS D 83 -11.623 1.539 -4.694 1.00 0.00 C +ATOM 1080 C LYS D 83 -12.653 2.309 -3.900 1.00 0.00 C +ATOM 1081 O LYS D 83 -13.271 3.208 -4.444 1.00 0.00 O +ATOM 1082 CB LYS D 83 -12.109 0.168 -5.111 1.00 0.00 C +ATOM 1083 CG LYS D 83 -13.176 0.264 -6.161 1.00 0.00 C +ATOM 1084 CD LYS D 83 -13.309 -0.963 -7.016 1.00 0.00 C +ATOM 1085 CE LYS D 83 -13.827 -2.108 -6.338 1.00 0.00 C +ATOM 1086 NZ LYS D 83 -13.979 -3.286 -7.078 1.00 0.00 N +ATOM 1087 H LYS D 83 -10.105 0.457 -3.640 1.00 0.00 H +ATOM 1088 HA LYS D 83 -11.396 2.145 -5.559 1.00 0.00 H +ATOM 1089 HB2 LYS D 83 -11.271 -0.410 -5.499 1.00 0.00 H +ATOM 1090 HB3 LYS D 83 -12.476 -0.365 -4.274 1.00 0.00 H +ATOM 1091 HG2 LYS D 83 -14.131 0.461 -5.674 1.00 0.00 H +ATOM 1092 HG3 LYS D 83 -12.975 1.087 -6.791 1.00 0.00 H +ATOM 1093 HD2 LYS D 83 -13.958 -0.731 -7.861 1.00 0.00 H +ATOM 1094 HD3 LYS D 83 -12.405 -1.210 -7.395 1.00 0.00 H +ATOM 1095 HE2 LYS D 83 -13.197 -2.314 -5.473 1.00 0.00 H +ATOM 1096 HE3 LYS D 83 -14.690 -1.903 -6.047 1.00 0.00 H +ATOM 1097 HZ1 LYS D 83 -13.975 -3.947 -6.828 1.00 0.00 H +ATOM 1098 HZ2 LYS D 83 -14.503 -3.415 -7.437 1.00 0.00 H +ATOM 1099 HZ3 LYS D 83 -13.558 -3.402 -7.540 1.00 0.00 H +ATOM 1100 N ALA D 84 -12.805 2.022 -2.615 1.00 0.00 N +ATOM 1101 CA ALA D 84 -13.720 2.693 -1.731 1.00 0.00 C +ATOM 1102 C ALA D 84 -13.305 4.098 -1.367 1.00 0.00 C +ATOM 1103 O ALA D 84 -14.094 5.011 -1.236 1.00 0.00 O +ATOM 1104 CB ALA D 84 -13.886 1.859 -0.484 1.00 0.00 C +ATOM 1105 H ALA D 84 -12.230 1.298 -2.234 1.00 0.00 H +ATOM 1106 HA ALA D 84 -14.685 2.723 -2.221 1.00 0.00 H +ATOM 1107 HB1 ALA D 84 -13.140 1.737 0.033 1.00 0.00 H +ATOM 1108 HB2 ALA D 84 -14.516 2.169 0.077 1.00 0.00 H +ATOM 1109 HB3 ALA D 84 -14.183 1.020 -0.645 1.00 0.00 H +ATOM 1110 N GLY D 85 -12.024 4.299 -1.202 1.00 0.00 N +ATOM 1111 CA GLY D 85 -11.320 5.533 -0.957 1.00 0.00 C +ATOM 1112 C GLY D 85 -11.317 6.411 -2.192 1.00 0.00 C +ATOM 1113 O GLY D 85 -11.478 7.599 -2.079 1.00 0.00 O +ATOM 1114 H GLY D 85 -11.457 3.479 -1.282 1.00 0.00 H +ATOM 1115 HA2 GLY D 85 -11.827 6.067 -0.168 1.00 0.00 H +ATOM 1116 HA3 GLY D 85 -10.301 5.327 -0.650 1.00 0.00 H +ATOM 1117 N GLY D 86 -11.156 5.845 -3.366 1.00 0.00 N +ATOM 1118 CA GLY D 86 -11.128 6.513 -4.639 1.00 0.00 C +ATOM 1119 C GLY D 86 -9.852 7.264 -4.952 1.00 0.00 C +ATOM 1120 O GLY D 86 -9.926 8.415 -5.337 1.00 0.00 O +ATOM 1121 H GLY D 86 -11.012 4.883 -3.359 1.00 0.00 H +ATOM 1122 HA2 GLY D 86 -11.217 5.750 -5.401 1.00 0.00 H +ATOM 1123 HA3 GLY D 86 -11.954 7.211 -4.647 1.00 0.00 H +ATOM 1124 N TYR D 87 -8.711 6.616 -4.810 1.00 0.00 N +ATOM 1125 CA TYR D 87 -7.413 7.181 -5.030 1.00 0.00 C +ATOM 1126 C TYR D 87 -7.151 7.750 -6.391 1.00 0.00 C +ATOM 1127 O TYR D 87 -6.347 8.646 -6.536 1.00 0.00 O +ATOM 1128 CB TYR D 87 -6.378 6.132 -4.716 1.00 0.00 C +ATOM 1129 CG TYR D 87 -5.853 6.079 -3.310 1.00 0.00 C +ATOM 1130 CD1 TYR D 87 -5.068 7.044 -2.703 1.00 0.00 C +ATOM 1131 CD2 TYR D 87 -6.132 4.909 -2.624 1.00 0.00 C +ATOM 1132 CE1 TYR D 87 -4.565 6.800 -1.425 1.00 0.00 C +ATOM 1133 CE2 TYR D 87 -5.614 4.644 -1.353 1.00 0.00 C +ATOM 1134 CZ TYR D 87 -4.822 5.604 -0.745 1.00 0.00 C +ATOM 1135 OH TYR D 87 -4.392 5.407 0.525 1.00 0.00 O +ATOM 1136 H TYR D 87 -8.756 5.653 -4.551 1.00 0.00 H +ATOM 1137 HA TYR D 87 -7.278 7.989 -4.335 1.00 0.00 H +ATOM 1138 HB2 TYR D 87 -6.842 5.168 -4.924 1.00 0.00 H +ATOM 1139 HB3 TYR D 87 -5.527 6.154 -5.357 1.00 0.00 H +ATOM 1140 HD1 TYR D 87 -4.836 7.956 -3.191 1.00 0.00 H +ATOM 1141 HD2 TYR D 87 -6.749 4.195 -3.115 1.00 0.00 H +ATOM 1142 HE1 TYR D 87 -4.010 7.558 -0.950 1.00 0.00 H +ATOM 1143 HE2 TYR D 87 -5.846 3.732 -0.845 1.00 0.00 H +ATOM 1144 HH TYR D 87 -5.055 5.717 1.113 1.00 0.00 H +HETATM 1145 N NH2 D 88 -7.814 7.272 -7.419 1.00 0.00 N +HETATM 1146 HN1 NH2 D 88 -7.656 7.615 -8.322 1.00 0.00 H +HETATM 1147 HN2 NH2 D 88 -8.501 6.589 -7.269 1.00 0.00 H +TER 1148 NH2 D 88 +ENDMDL +MODEL 9 +HETATM 1 C ACE A 1 -0.174 13.039 0.788 1.00 0.00 C +HETATM 2 O ACE A 1 -0.940 12.279 1.248 1.00 0.00 O +HETATM 3 CH3 ACE A 1 1.222 12.860 1.125 1.00 0.00 C +HETATM 4 H1 ACE A 1 1.528 12.969 1.632 1.00 0.00 H +HETATM 5 H2 ACE A 1 1.550 12.364 1.197 1.00 0.00 H +HETATM 6 H3 ACE A 1 1.547 13.081 0.837 1.00 0.00 H +ATOM 7 N ALA A 2 -0.541 14.000 0.006 1.00 0.00 N +ATOM 8 CA ALA A 2 0.158 14.850 -0.858 1.00 0.00 C +ATOM 9 C ALA A 2 0.912 14.176 -1.964 1.00 0.00 C +ATOM 10 O ALA A 2 0.325 13.431 -2.707 1.00 0.00 O +ATOM 11 CB ALA A 2 0.849 15.876 -0.063 1.00 0.00 C +ATOM 12 H ALA A 2 -1.492 14.037 -0.095 1.00 0.00 H +ATOM 13 HA ALA A 2 -0.577 15.381 -1.370 1.00 0.00 H +ATOM 14 HB1 ALA A 2 0.193 16.270 0.646 1.00 0.00 H +ATOM 15 HB2 ALA A 2 1.656 15.547 0.503 1.00 0.00 H +ATOM 16 HB3 ALA A 2 1.163 16.627 -0.732 1.00 0.00 H +ATOM 17 N LYS A 3 2.202 14.411 -2.116 1.00 0.00 N +ATOM 18 CA LYS A 3 3.092 13.881 -3.108 1.00 0.00 C +ATOM 19 C LYS A 3 2.991 12.378 -3.259 1.00 0.00 C +ATOM 20 O LYS A 3 2.752 11.880 -4.343 1.00 0.00 O +ATOM 21 CB LYS A 3 4.504 14.194 -2.726 1.00 0.00 C +ATOM 22 CG LYS A 3 4.895 15.640 -2.805 1.00 0.00 C +ATOM 23 CD LYS A 3 5.137 16.132 -4.067 1.00 0.00 C +ATOM 24 CE LYS A 3 5.747 17.480 -4.192 1.00 0.00 C +ATOM 25 NZ LYS A 3 7.088 17.521 -4.067 1.00 0.00 N +ATOM 26 H LYS A 3 2.563 15.091 -1.488 1.00 0.00 H +ATOM 27 HA LYS A 3 2.803 14.278 -4.055 1.00 0.00 H +ATOM 28 HB2 LYS A 3 4.662 13.855 -1.702 1.00 0.00 H +ATOM 29 HB3 LYS A 3 5.151 13.624 -3.324 1.00 0.00 H +ATOM 30 HG2 LYS A 3 4.104 16.235 -2.347 1.00 0.00 H +ATOM 31 HG3 LYS A 3 5.698 15.784 -2.286 1.00 0.00 H +ATOM 32 HD2 LYS A 3 5.778 15.424 -4.594 1.00 0.00 H +ATOM 33 HD3 LYS A 3 4.290 16.125 -4.487 1.00 0.00 H +ATOM 34 HE2 LYS A 3 5.464 17.901 -5.157 1.00 0.00 H +ATOM 35 HE3 LYS A 3 5.409 18.096 -3.480 1.00 0.00 H +ATOM 36 HZ1 LYS A 3 7.465 18.386 -4.048 1.00 0.00 H +ATOM 37 HZ2 LYS A 3 7.362 17.109 -3.281 1.00 0.00 H +ATOM 38 HZ3 LYS A 3 7.428 17.062 -4.765 1.00 0.00 H +ATOM 39 N ALA A 4 3.094 11.668 -2.142 1.00 0.00 N +ATOM 40 CA ALA A 4 2.974 10.234 -2.033 1.00 0.00 C +ATOM 41 C ALA A 4 1.721 9.685 -2.681 1.00 0.00 C +ATOM 42 O ALA A 4 1.704 8.556 -3.152 1.00 0.00 O +ATOM 43 CB ALA A 4 3.002 9.870 -0.562 1.00 0.00 C +ATOM 44 H ALA A 4 3.267 12.214 -1.324 1.00 0.00 H +ATOM 45 HA ALA A 4 3.824 9.792 -2.535 1.00 0.00 H +ATOM 46 HB1 ALA A 4 2.004 9.969 -0.168 1.00 0.00 H +ATOM 47 HB2 ALA A 4 3.346 8.863 -0.450 1.00 0.00 H +ATOM 48 HB3 ALA A 4 3.670 10.511 -0.025 1.00 0.00 H +ATOM 49 N ALA A 5 0.663 10.484 -2.731 1.00 0.00 N +ATOM 50 CA ALA A 5 -0.701 10.058 -2.927 1.00 0.00 C +ATOM 51 C ALA A 5 -1.171 9.936 -4.354 1.00 0.00 C +ATOM 52 O ALA A 5 -2.316 9.623 -4.606 1.00 0.00 O +ATOM 53 CB ALA A 5 -1.633 10.913 -2.086 1.00 0.00 C +ATOM 54 H ALA A 5 0.859 11.445 -2.542 1.00 0.00 H +ATOM 55 HA ALA A 5 -0.746 9.043 -2.549 1.00 0.00 H +ATOM 56 HB1 ALA A 5 -1.717 11.895 -2.478 1.00 0.00 H +ATOM 57 HB2 ALA A 5 -2.616 10.501 -2.056 1.00 0.00 H +ATOM 58 HB3 ALA A 5 -1.255 10.943 -1.085 1.00 0.00 H +ATOM 59 N ALA A 6 -0.266 10.053 -5.311 1.00 0.00 N +ATOM 60 CA ALA A 6 -0.337 9.393 -6.586 1.00 0.00 C +ATOM 61 C ALA A 6 0.766 8.361 -6.733 1.00 0.00 C +ATOM 62 O ALA A 6 0.476 7.181 -6.854 1.00 0.00 O +ATOM 63 CB ALA A 6 -0.353 10.439 -7.678 1.00 0.00 C +ATOM 64 H ALA A 6 0.625 10.359 -5.050 1.00 0.00 H +ATOM 65 HA ALA A 6 -1.259 8.835 -6.609 1.00 0.00 H +ATOM 66 HB1 ALA A 6 -0.371 9.926 -8.589 1.00 0.00 H +ATOM 67 HB2 ALA A 6 -1.166 11.112 -7.623 1.00 0.00 H +ATOM 68 HB3 ALA A 6 0.518 11.012 -7.662 1.00 0.00 H +ATOM 69 N ALA A 7 2.029 8.764 -6.624 1.00 0.00 N +ATOM 70 CA ALA A 7 3.221 7.999 -6.894 1.00 0.00 C +ATOM 71 C ALA A 7 3.225 6.642 -6.217 1.00 0.00 C +ATOM 72 O ALA A 7 3.566 5.636 -6.810 1.00 0.00 O +ATOM 73 CB ALA A 7 4.437 8.805 -6.480 1.00 0.00 C +ATOM 74 H ALA A 7 2.143 9.739 -6.425 1.00 0.00 H +ATOM 75 HA ALA A 7 3.299 7.840 -7.958 1.00 0.00 H +ATOM 76 HB1 ALA A 7 4.350 9.141 -5.477 1.00 0.00 H +ATOM 77 HB2 ALA A 7 5.332 8.219 -6.511 1.00 0.00 H +ATOM 78 HB3 ALA A 7 4.544 9.666 -7.088 1.00 0.00 H +ATOM 79 N ALA A 8 2.815 6.594 -4.959 1.00 0.00 N +ATOM 80 CA ALA A 8 2.814 5.358 -4.211 1.00 0.00 C +ATOM 81 C ALA A 8 1.579 4.523 -4.478 1.00 0.00 C +ATOM 82 O ALA A 8 1.702 3.326 -4.689 1.00 0.00 O +ATOM 83 CB ALA A 8 2.928 5.659 -2.728 1.00 0.00 C +ATOM 84 H ALA A 8 2.350 7.402 -4.593 1.00 0.00 H +ATOM 85 HA ALA A 8 3.694 4.791 -4.490 1.00 0.00 H +ATOM 86 HB1 ALA A 8 3.644 6.392 -2.538 1.00 0.00 H +ATOM 87 HB2 ALA A 8 2.026 5.985 -2.380 1.00 0.00 H +ATOM 88 HB3 ALA A 8 3.161 4.804 -2.200 1.00 0.00 H +ATOM 89 N ILE A 9 0.417 5.165 -4.571 1.00 0.00 N +ATOM 90 CA ILE A 9 -0.827 4.529 -4.937 1.00 0.00 C +ATOM 91 C ILE A 9 -0.757 3.880 -6.309 1.00 0.00 C +ATOM 92 O ILE A 9 -1.205 2.755 -6.483 1.00 0.00 O +ATOM 93 CB ILE A 9 -1.961 5.539 -4.937 1.00 0.00 C +ATOM 94 CG1 ILE A 9 -2.124 6.289 -3.625 1.00 0.00 C +ATOM 95 CG2 ILE A 9 -3.258 4.919 -5.409 1.00 0.00 C +ATOM 96 CD1 ILE A 9 -2.249 5.356 -2.436 1.00 0.00 C +ATOM 97 H ILE A 9 0.450 6.160 -4.514 1.00 0.00 H +ATOM 98 HA ILE A 9 -1.058 3.760 -4.209 1.00 0.00 H +ATOM 99 HB ILE A 9 -1.709 6.235 -5.721 1.00 0.00 H +ATOM 100 HG12 ILE A 9 -1.261 6.938 -3.475 1.00 0.00 H +ATOM 101 HG13 ILE A 9 -2.983 6.941 -3.702 1.00 0.00 H +ATOM 102 HG21 ILE A 9 -4.014 5.664 -5.286 1.00 0.00 H +ATOM 103 HG22 ILE A 9 -3.209 4.641 -6.442 1.00 0.00 H +ATOM 104 HG23 ILE A 9 -3.474 4.066 -4.835 1.00 0.00 H +ATOM 105 HD11 ILE A 9 -2.995 4.624 -2.600 1.00 0.00 H +ATOM 106 HD12 ILE A 9 -1.320 4.860 -2.267 1.00 0.00 H +ATOM 107 HD13 ILE A 9 -2.472 5.926 -1.568 1.00 0.00 H +ATOM 108 N LYS A 10 -0.152 4.549 -7.287 1.00 0.00 N +ATOM 109 CA LYS A 10 0.134 4.068 -8.617 1.00 0.00 C +ATOM 110 C LYS A 10 1.008 2.830 -8.527 1.00 0.00 C +ATOM 111 O LYS A 10 0.590 1.749 -8.907 1.00 0.00 O +ATOM 112 CB LYS A 10 0.742 5.208 -9.408 1.00 0.00 C +ATOM 113 CG LYS A 10 -0.335 6.151 -9.908 1.00 0.00 C +ATOM 114 CD LYS A 10 0.248 7.255 -10.743 1.00 0.00 C +ATOM 115 CE LYS A 10 -0.784 8.162 -11.329 1.00 0.00 C +ATOM 116 NZ LYS A 10 -0.257 9.211 -12.144 1.00 0.00 N +ATOM 117 H LYS A 10 0.158 5.466 -7.027 1.00 0.00 H +ATOM 118 HA LYS A 10 -0.790 3.733 -9.071 1.00 0.00 H +ATOM 119 HB2 LYS A 10 1.454 5.755 -8.790 1.00 0.00 H +ATOM 120 HB3 LYS A 10 1.290 4.790 -10.240 1.00 0.00 H +ATOM 121 HG2 LYS A 10 -1.060 5.591 -10.499 1.00 0.00 H +ATOM 122 HG3 LYS A 10 -0.879 6.588 -9.084 1.00 0.00 H +ATOM 123 HD2 LYS A 10 0.946 7.836 -10.140 1.00 0.00 H +ATOM 124 HD3 LYS A 10 0.790 6.824 -11.553 1.00 0.00 H +ATOM 125 HE2 LYS A 10 -1.473 7.566 -11.928 1.00 0.00 H +ATOM 126 HE3 LYS A 10 -1.348 8.600 -10.570 1.00 0.00 H +ATOM 127 HZ1 LYS A 10 -0.955 9.720 -12.545 1.00 0.00 H +ATOM 128 HZ2 LYS A 10 0.286 9.832 -11.657 1.00 0.00 H +ATOM 129 HZ3 LYS A 10 0.275 8.874 -12.856 1.00 0.00 H +ATOM 130 N ALA A 11 2.137 2.961 -7.842 1.00 0.00 N +ATOM 131 CA ALA A 11 3.004 1.867 -7.471 1.00 0.00 C +ATOM 132 C ALA A 11 2.453 0.892 -6.450 1.00 0.00 C +ATOM 133 O ALA A 11 3.182 0.040 -5.975 1.00 0.00 O +ATOM 134 CB ALA A 11 4.339 2.475 -7.074 1.00 0.00 C +ATOM 135 H ALA A 11 2.406 3.866 -7.515 1.00 0.00 H +ATOM 136 HA ALA A 11 3.145 1.292 -8.380 1.00 0.00 H +ATOM 137 HB1 ALA A 11 4.690 3.097 -7.846 1.00 0.00 H +ATOM 138 HB2 ALA A 11 4.310 3.018 -6.152 1.00 0.00 H +ATOM 139 HB3 ALA A 11 5.050 1.706 -6.956 1.00 0.00 H +ATOM 140 N ILE A 12 1.168 0.932 -6.127 1.00 0.00 N +ATOM 141 CA ILE A 12 0.389 -0.097 -5.480 1.00 0.00 C +ATOM 142 C ILE A 12 -0.669 -0.618 -6.437 1.00 0.00 C +ATOM 143 O ILE A 12 -0.563 -1.785 -6.793 1.00 0.00 O +ATOM 144 CB ILE A 12 -0.157 0.351 -4.132 1.00 0.00 C +ATOM 145 CG1 ILE A 12 0.955 0.508 -3.114 1.00 0.00 C +ATOM 146 CG2 ILE A 12 -1.189 -0.601 -3.564 1.00 0.00 C +ATOM 147 CD1 ILE A 12 0.615 1.322 -1.891 1.00 0.00 C +ATOM 148 H ILE A 12 0.666 1.716 -6.471 1.00 0.00 H +ATOM 149 HA ILE A 12 0.988 -0.995 -5.342 1.00 0.00 H +ATOM 150 HB ILE A 12 -0.667 1.292 -4.267 1.00 0.00 H +ATOM 151 HG12 ILE A 12 1.287 -0.481 -2.799 1.00 0.00 H +ATOM 152 HG13 ILE A 12 1.781 1.000 -3.609 1.00 0.00 H +ATOM 153 HG21 ILE A 12 -2.061 -0.633 -4.179 1.00 0.00 H +ATOM 154 HG22 ILE A 12 -0.793 -1.582 -3.440 1.00 0.00 H +ATOM 155 HG23 ILE A 12 -1.511 -0.272 -2.603 1.00 0.00 H +ATOM 156 HD11 ILE A 12 1.175 1.663 -1.498 1.00 0.00 H +ATOM 157 HD12 ILE A 12 0.292 0.977 -1.311 1.00 0.00 H +ATOM 158 HD13 ILE A 12 0.159 1.927 -1.924 1.00 0.00 H +ATOM 159 N ALA A 13 -1.670 0.127 -6.904 1.00 0.00 N +ATOM 160 CA ALA A 13 -2.767 -0.426 -7.660 1.00 0.00 C +ATOM 161 C ALA A 13 -2.334 -1.021 -8.983 1.00 0.00 C +ATOM 162 O ALA A 13 -2.911 -1.976 -9.441 1.00 0.00 O +ATOM 163 CB ALA A 13 -3.826 0.651 -7.821 1.00 0.00 C +ATOM 164 H ALA A 13 -1.577 1.110 -6.720 1.00 0.00 H +ATOM 165 HA ALA A 13 -3.198 -1.207 -7.041 1.00 0.00 H +ATOM 166 HB1 ALA A 13 -4.714 0.273 -8.282 1.00 0.00 H +ATOM 167 HB2 ALA A 13 -4.105 1.022 -6.872 1.00 0.00 H +ATOM 168 HB3 ALA A 13 -3.457 1.466 -8.367 1.00 0.00 H +ATOM 169 N ALA A 14 -1.241 -0.521 -9.548 1.00 0.00 N +ATOM 170 CA ALA A 14 -0.601 -1.085 -10.713 1.00 0.00 C +ATOM 171 C ALA A 14 0.183 -2.336 -10.376 1.00 0.00 C +ATOM 172 O ALA A 14 0.131 -3.328 -11.085 1.00 0.00 O +ATOM 173 CB ALA A 14 0.264 -0.049 -11.376 1.00 0.00 C +ATOM 174 H ALA A 14 -0.754 0.180 -9.036 1.00 0.00 H +ATOM 175 HA ALA A 14 -1.353 -1.400 -11.411 1.00 0.00 H +ATOM 176 HB1 ALA A 14 0.632 -0.411 -12.305 1.00 0.00 H +ATOM 177 HB2 ALA A 14 -0.292 0.838 -11.574 1.00 0.00 H +ATOM 178 HB3 ALA A 14 1.088 0.197 -10.756 1.00 0.00 H +ATOM 179 N ILE A 15 0.862 -2.347 -9.232 1.00 0.00 N +ATOM 180 CA ILE A 15 1.572 -3.464 -8.648 1.00 0.00 C +ATOM 181 C ILE A 15 0.655 -4.614 -8.277 1.00 0.00 C +ATOM 182 O ILE A 15 0.994 -5.746 -8.578 1.00 0.00 O +ATOM 183 CB ILE A 15 2.366 -2.926 -7.466 1.00 0.00 C +ATOM 184 CG1 ILE A 15 3.840 -2.803 -7.824 1.00 0.00 C +ATOM 185 CG2 ILE A 15 2.217 -3.692 -6.161 1.00 0.00 C +ATOM 186 CD1 ILE A 15 4.146 -1.740 -8.863 1.00 0.00 C +ATOM 187 H ILE A 15 0.750 -1.545 -8.638 1.00 0.00 H +ATOM 188 HA ILE A 15 2.269 -3.847 -9.383 1.00 0.00 H +ATOM 189 HB ILE A 15 1.996 -1.939 -7.220 1.00 0.00 H +ATOM 190 HG12 ILE A 15 4.392 -2.562 -6.916 1.00 0.00 H +ATOM 191 HG13 ILE A 15 4.231 -3.750 -8.153 1.00 0.00 H +ATOM 192 HG21 ILE A 15 2.662 -4.677 -6.249 1.00 0.00 H +ATOM 193 HG22 ILE A 15 2.728 -3.133 -5.385 1.00 0.00 H +ATOM 194 HG23 ILE A 15 1.182 -3.768 -5.851 1.00 0.00 H +ATOM 195 HD11 ILE A 15 5.206 -1.615 -8.929 1.00 0.00 H +ATOM 196 HD12 ILE A 15 3.806 -2.021 -9.837 1.00 0.00 H +ATOM 197 HD13 ILE A 15 3.689 -0.819 -8.568 1.00 0.00 H +ATOM 198 N ILE A 16 -0.527 -4.321 -7.740 1.00 0.00 N +ATOM 199 CA ILE A 16 -1.524 -5.309 -7.394 1.00 0.00 C +ATOM 200 C ILE A 16 -1.956 -6.046 -8.648 1.00 0.00 C +ATOM 201 O ILE A 16 -2.008 -7.264 -8.686 1.00 0.00 O +ATOM 202 CB ILE A 16 -2.680 -4.649 -6.657 1.00 0.00 C +ATOM 203 CG1 ILE A 16 -2.214 -4.124 -5.308 1.00 0.00 C +ATOM 204 CG2 ILE A 16 -3.794 -5.664 -6.449 1.00 0.00 C +ATOM 205 CD1 ILE A 16 -3.224 -3.412 -4.421 1.00 0.00 C +ATOM 206 H ILE A 16 -0.679 -3.358 -7.498 1.00 0.00 H +ATOM 207 HA ILE A 16 -1.078 -6.081 -6.772 1.00 0.00 H +ATOM 208 HB ILE A 16 -2.960 -3.789 -7.262 1.00 0.00 H +ATOM 209 HG12 ILE A 16 -1.796 -4.961 -4.748 1.00 0.00 H +ATOM 210 HG13 ILE A 16 -1.421 -3.400 -5.470 1.00 0.00 H +ATOM 211 HG21 ILE A 16 -4.279 -5.920 -7.360 1.00 0.00 H +ATOM 212 HG22 ILE A 16 -3.442 -6.559 -5.986 1.00 0.00 H +ATOM 213 HG23 ILE A 16 -4.568 -5.312 -5.817 1.00 0.00 H +ATOM 214 HD11 ILE A 16 -2.704 -3.123 -3.536 1.00 0.00 H +ATOM 215 HD12 ILE A 16 -3.600 -2.573 -4.953 1.00 0.00 H +ATOM 216 HD13 ILE A 16 -3.997 -4.083 -4.132 1.00 0.00 H +ATOM 217 N LYS A 17 -2.225 -5.320 -9.724 1.00 0.00 N +ATOM 218 CA LYS A 17 -2.534 -5.843 -11.033 1.00 0.00 C +ATOM 219 C LYS A 17 -1.392 -6.645 -11.621 1.00 0.00 C +ATOM 220 O LYS A 17 -1.590 -7.749 -12.069 1.00 0.00 O +ATOM 221 CB LYS A 17 -2.971 -4.701 -11.931 1.00 0.00 C +ATOM 222 CG LYS A 17 -3.428 -5.052 -13.328 1.00 0.00 C +ATOM 223 CD LYS A 17 -4.740 -5.793 -13.375 1.00 0.00 C +ATOM 224 CE LYS A 17 -4.632 -7.258 -13.519 1.00 0.00 C +ATOM 225 NZ LYS A 17 -5.918 -7.913 -13.622 1.00 0.00 N +ATOM 226 H LYS A 17 -2.139 -4.343 -9.590 1.00 0.00 H +ATOM 227 HA LYS A 17 -3.367 -6.521 -10.960 1.00 0.00 H +ATOM 228 HB2 LYS A 17 -3.770 -4.155 -11.429 1.00 0.00 H +ATOM 229 HB3 LYS A 17 -2.136 -4.029 -12.067 1.00 0.00 H +ATOM 230 HG2 LYS A 17 -3.529 -4.131 -13.902 1.00 0.00 H +ATOM 231 HG3 LYS A 17 -2.663 -5.628 -13.820 1.00 0.00 H +ATOM 232 HD2 LYS A 17 -5.307 -5.566 -12.472 1.00 0.00 H +ATOM 233 HD3 LYS A 17 -5.278 -5.446 -14.186 1.00 0.00 H +ATOM 234 HE2 LYS A 17 -4.028 -7.504 -14.393 1.00 0.00 H +ATOM 235 HE3 LYS A 17 -4.132 -7.586 -12.668 1.00 0.00 H +ATOM 236 HZ1 LYS A 17 -5.822 -8.896 -13.619 1.00 0.00 H +ATOM 237 HZ2 LYS A 17 -6.462 -7.683 -12.847 1.00 0.00 H +ATOM 238 HZ3 LYS A 17 -6.370 -7.632 -14.455 1.00 0.00 H +ATOM 239 N ALA A 18 -0.184 -6.132 -11.585 1.00 0.00 N +ATOM 240 CA ALA A 18 0.944 -6.674 -12.299 1.00 0.00 C +ATOM 241 C ALA A 18 1.585 -7.822 -11.564 1.00 0.00 C +ATOM 242 O ALA A 18 1.920 -8.821 -12.150 1.00 0.00 O +ATOM 243 CB ALA A 18 1.899 -5.563 -12.637 1.00 0.00 C +ATOM 244 H ALA A 18 -0.037 -5.265 -11.112 1.00 0.00 H +ATOM 245 HA ALA A 18 0.578 -7.071 -13.229 1.00 0.00 H +ATOM 246 HB1 ALA A 18 2.371 -5.653 -13.278 1.00 0.00 H +ATOM 247 HB2 ALA A 18 1.632 -4.882 -12.783 1.00 0.00 H +ATOM 248 HB3 ALA A 18 2.429 -5.315 -12.163 1.00 0.00 H +ATOM 249 N GLY A 19 1.758 -7.661 -10.278 1.00 0.00 N +ATOM 250 CA GLY A 19 2.223 -8.633 -9.324 1.00 0.00 C +ATOM 251 C GLY A 19 1.263 -9.782 -9.104 1.00 0.00 C +ATOM 252 O GLY A 19 1.679 -10.891 -8.865 1.00 0.00 O +ATOM 253 H GLY A 19 1.438 -6.789 -9.937 1.00 0.00 H +ATOM 254 HA2 GLY A 19 3.175 -8.996 -9.665 1.00 0.00 H +ATOM 255 HA3 GLY A 19 2.386 -8.143 -8.379 1.00 0.00 H +ATOM 256 N GLY A 20 -0.024 -9.532 -9.185 1.00 0.00 N +ATOM 257 CA GLY A 20 -1.052 -10.528 -9.084 1.00 0.00 C +ATOM 258 C GLY A 20 -1.179 -11.043 -7.667 1.00 0.00 C +ATOM 259 O GLY A 20 -1.117 -12.236 -7.491 1.00 0.00 O +ATOM 260 H GLY A 20 -0.260 -8.601 -9.382 1.00 0.00 H +ATOM 261 HA2 GLY A 20 -1.991 -10.113 -9.397 1.00 0.00 H +ATOM 262 HA3 GLY A 20 -0.832 -11.342 -9.742 1.00 0.00 H +ATOM 263 N TYR A 21 -1.385 -10.178 -6.693 1.00 0.00 N +ATOM 264 CA TYR A 21 -1.432 -10.507 -5.298 1.00 0.00 C +ATOM 265 C TYR A 21 -2.411 -11.576 -4.896 1.00 0.00 C +ATOM 266 O TYR A 21 -2.211 -12.228 -3.929 1.00 0.00 O +ATOM 267 CB TYR A 21 -1.676 -9.260 -4.475 1.00 0.00 C +ATOM 268 CG TYR A 21 -0.452 -8.528 -3.998 1.00 0.00 C +ATOM 269 CD1 TYR A 21 0.507 -9.049 -3.131 1.00 0.00 C +ATOM 270 CD2 TYR A 21 -0.313 -7.219 -4.452 1.00 0.00 C +ATOM 271 CE1 TYR A 21 1.610 -8.278 -2.767 1.00 0.00 C +ATOM 272 CE2 TYR A 21 0.784 -6.428 -4.104 1.00 0.00 C +ATOM 273 CZ TYR A 21 1.759 -6.980 -3.262 1.00 0.00 C +ATOM 274 OH TYR A 21 2.851 -6.237 -2.944 1.00 0.00 O +ATOM 275 H TYR A 21 -1.420 -9.227 -6.935 1.00 0.00 H +ATOM 276 HA TYR A 21 -0.434 -10.841 -5.063 1.00 0.00 H +ATOM 277 HB2 TYR A 21 -2.301 -8.577 -5.051 1.00 0.00 H +ATOM 278 HB3 TYR A 21 -2.196 -9.527 -3.577 1.00 0.00 H +ATOM 279 HD1 TYR A 21 0.411 -10.042 -2.741 1.00 0.00 H +ATOM 280 HD2 TYR A 21 -1.121 -6.822 -5.029 1.00 0.00 H +ATOM 281 HE1 TYR A 21 2.331 -8.672 -2.081 1.00 0.00 H +ATOM 282 HE2 TYR A 21 0.815 -5.409 -4.438 1.00 0.00 H +ATOM 283 HH TYR A 21 3.604 -6.666 -3.324 1.00 0.00 H +HETATM 284 N NH2 A 22 -3.456 -11.802 -5.609 1.00 0.00 N +HETATM 285 HN1 NH2 A 22 -4.069 -12.526 -5.350 1.00 0.00 H +HETATM 286 HN2 NH2 A 22 -3.559 -11.314 -6.407 1.00 0.00 H +TER 287 NH2 A 22 +HETATM 288 C ACE B 23 0.822 -13.647 -4.586 1.00 0.00 C +HETATM 289 O ACE B 23 1.453 -12.714 -5.005 1.00 0.00 O +HETATM 290 CH3 ACE B 23 0.091 -14.594 -5.490 1.00 0.00 C +HETATM 291 H1 ACE B 23 0.055 -15.171 -5.429 1.00 0.00 H +HETATM 292 H2 ACE B 23 -0.464 -14.558 -5.615 1.00 0.00 H +HETATM 293 H3 ACE B 23 0.181 -14.735 -6.117 1.00 0.00 H +ATOM 294 N ALA B 24 0.750 -13.920 -3.308 1.00 0.00 N +ATOM 295 CA ALA B 24 1.319 -13.180 -2.226 1.00 0.00 C +ATOM 296 C ALA B 24 2.759 -12.790 -2.374 1.00 0.00 C +ATOM 297 O ALA B 24 3.143 -11.740 -1.902 1.00 0.00 O +ATOM 298 CB ALA B 24 1.100 -14.009 -0.998 1.00 0.00 C +ATOM 299 H ALA B 24 0.238 -14.727 -3.051 1.00 0.00 H +ATOM 300 HA ALA B 24 0.769 -12.270 -2.096 1.00 0.00 H +ATOM 301 HB1 ALA B 24 1.625 -14.923 -1.107 1.00 0.00 H +ATOM 302 HB2 ALA B 24 1.468 -13.483 -0.160 1.00 0.00 H +ATOM 303 HB3 ALA B 24 0.071 -14.197 -0.860 1.00 0.00 H +ATOM 304 N LYS B 25 3.595 -13.556 -3.048 1.00 0.00 N +ATOM 305 CA LYS B 25 4.994 -13.294 -3.258 1.00 0.00 C +ATOM 306 C LYS B 25 5.292 -12.081 -4.103 1.00 0.00 C +ATOM 307 O LYS B 25 6.421 -11.629 -4.136 1.00 0.00 O +ATOM 308 CB LYS B 25 5.647 -14.514 -3.860 1.00 0.00 C +ATOM 309 CG LYS B 25 5.764 -15.645 -2.888 1.00 0.00 C +ATOM 310 CD LYS B 25 6.364 -16.896 -3.469 1.00 0.00 C +ATOM 311 CE LYS B 25 6.112 -17.904 -3.062 1.00 0.00 C +ATOM 312 NZ LYS B 25 6.235 -19.094 -3.357 1.00 0.00 N +ATOM 313 H LYS B 25 3.177 -14.384 -3.412 1.00 0.00 H +ATOM 314 HA LYS B 25 5.460 -13.123 -2.296 1.00 0.00 H +ATOM 315 HB2 LYS B 25 5.099 -14.831 -4.747 1.00 0.00 H +ATOM 316 HB3 LYS B 25 6.652 -14.262 -4.132 1.00 0.00 H +ATOM 317 HG2 LYS B 25 6.373 -15.324 -2.044 1.00 0.00 H +ATOM 318 HG3 LYS B 25 4.792 -15.857 -2.506 1.00 0.00 H +ATOM 319 HD2 LYS B 25 6.105 -16.903 -4.528 1.00 0.00 H +ATOM 320 HD3 LYS B 25 7.091 -16.941 -3.440 1.00 0.00 H +ATOM 321 HE2 LYS B 25 6.616 -17.883 -2.096 1.00 0.00 H +ATOM 322 HE3 LYS B 25 5.631 -17.738 -2.951 1.00 0.00 H +ATOM 323 HZ1 LYS B 25 6.944 -19.130 -3.810 1.00 0.00 H +ATOM 324 HZ2 LYS B 25 6.234 -19.760 -2.631 1.00 0.00 H +ATOM 325 HZ3 LYS B 25 5.650 -19.290 -3.865 1.00 0.00 H +ATOM 326 N ALA B 26 4.270 -11.459 -4.666 1.00 0.00 N +ATOM 327 CA ALA B 26 4.287 -10.087 -5.108 1.00 0.00 C +ATOM 328 C ALA B 26 4.638 -9.045 -4.062 1.00 0.00 C +ATOM 329 O ALA B 26 4.704 -7.869 -4.374 1.00 0.00 O +ATOM 330 CB ALA B 26 2.919 -9.800 -5.705 1.00 0.00 C +ATOM 331 H ALA B 26 3.403 -11.936 -4.617 1.00 0.00 H +ATOM 332 HA ALA B 26 5.063 -9.986 -5.850 1.00 0.00 H +ATOM 333 HB1 ALA B 26 2.164 -9.956 -4.979 1.00 0.00 H +ATOM 334 HB2 ALA B 26 2.876 -8.794 -6.014 1.00 0.00 H +ATOM 335 HB3 ALA B 26 2.717 -10.471 -6.509 1.00 0.00 H +ATOM 336 N ALA B 27 4.922 -9.458 -2.832 1.00 0.00 N +ATOM 337 CA ALA B 27 5.160 -8.602 -1.696 1.00 0.00 C +ATOM 338 C ALA B 27 6.491 -7.873 -1.733 1.00 0.00 C +ATOM 339 O ALA B 27 6.541 -6.704 -2.086 1.00 0.00 O +ATOM 340 CB ALA B 27 4.870 -9.399 -0.435 1.00 0.00 C +ATOM 341 H ALA B 27 4.978 -10.449 -2.720 1.00 0.00 H +ATOM 342 HA ALA B 27 4.446 -7.789 -1.710 1.00 0.00 H +ATOM 343 HB1 ALA B 27 3.884 -9.783 -0.467 1.00 0.00 H +ATOM 344 HB2 ALA B 27 5.535 -10.208 -0.375 1.00 0.00 H +ATOM 345 HB3 ALA B 27 4.929 -8.822 0.438 1.00 0.00 H +ATOM 346 N ALA B 28 7.595 -8.500 -1.351 1.00 0.00 N +ATOM 347 CA ALA B 28 8.807 -7.805 -1.005 1.00 0.00 C +ATOM 348 C ALA B 28 9.613 -7.240 -2.154 1.00 0.00 C +ATOM 349 O ALA B 28 10.713 -6.760 -1.933 1.00 0.00 O +ATOM 350 CB ALA B 28 9.644 -8.649 -0.083 1.00 0.00 C +ATOM 351 H ALA B 28 7.517 -9.479 -1.171 1.00 0.00 H +ATOM 352 HA ALA B 28 8.461 -6.957 -0.437 1.00 0.00 H +ATOM 353 HB1 ALA B 28 9.081 -8.927 0.792 1.00 0.00 H +ATOM 354 HB2 ALA B 28 10.002 -9.513 -0.605 1.00 0.00 H +ATOM 355 HB3 ALA B 28 10.514 -8.100 0.231 1.00 0.00 H +ATOM 356 N ALA B 29 9.100 -7.240 -3.374 1.00 0.00 N +ATOM 357 CA ALA B 29 9.506 -6.391 -4.462 1.00 0.00 C +ATOM 358 C ALA B 29 8.776 -5.066 -4.356 1.00 0.00 C +ATOM 359 O ALA B 29 9.390 -4.012 -4.353 1.00 0.00 O +ATOM 360 CB ALA B 29 9.192 -7.060 -5.784 1.00 0.00 C +ATOM 361 H ALA B 29 8.263 -7.777 -3.474 1.00 0.00 H +ATOM 362 HA ALA B 29 10.568 -6.175 -4.410 1.00 0.00 H +ATOM 363 HB1 ALA B 29 9.533 -6.453 -6.589 1.00 0.00 H +ATOM 364 HB2 ALA B 29 9.732 -7.984 -5.862 1.00 0.00 H +ATOM 365 HB3 ALA B 29 8.143 -7.227 -5.933 1.00 0.00 H +ATOM 366 N ALA B 30 7.453 -5.112 -4.256 1.00 0.00 N +ATOM 367 CA ALA B 30 6.574 -3.984 -4.433 1.00 0.00 C +ATOM 368 C ALA B 30 6.539 -3.156 -3.165 1.00 0.00 C +ATOM 369 O ALA B 30 6.762 -1.962 -3.180 1.00 0.00 O +ATOM 370 CB ALA B 30 5.216 -4.555 -4.774 1.00 0.00 C +ATOM 371 H ALA B 30 7.006 -5.981 -4.032 1.00 0.00 H +ATOM 372 HA ALA B 30 6.890 -3.347 -5.247 1.00 0.00 H +ATOM 373 HB1 ALA B 30 4.750 -4.838 -4.228 1.00 0.00 H +ATOM 374 HB2 ALA B 30 5.203 -5.095 -5.262 1.00 0.00 H +ATOM 375 HB3 ALA B 30 4.674 -4.113 -5.040 1.00 0.00 H +ATOM 376 N ILE B 31 6.320 -3.828 -2.042 1.00 0.00 N +ATOM 377 CA ILE B 31 6.258 -3.320 -0.693 1.00 0.00 C +ATOM 378 C ILE B 31 7.552 -2.637 -0.289 1.00 0.00 C +ATOM 379 O ILE B 31 7.494 -1.613 0.383 1.00 0.00 O +ATOM 380 CB ILE B 31 5.983 -4.446 0.292 1.00 0.00 C +ATOM 381 CG1 ILE B 31 4.711 -5.238 0.024 1.00 0.00 C +ATOM 382 CG2 ILE B 31 6.035 -4.017 1.748 1.00 0.00 C +ATOM 383 CD1 ILE B 31 3.439 -4.476 0.340 1.00 0.00 C +ATOM 384 H ILE B 31 6.216 -4.809 -2.158 1.00 0.00 H +ATOM 385 HA ILE B 31 5.472 -2.581 -0.591 1.00 0.00 H +ATOM 386 HB ILE B 31 6.843 -5.101 0.206 1.00 0.00 H +ATOM 387 HG12 ILE B 31 4.690 -5.527 -1.027 1.00 0.00 H +ATOM 388 HG13 ILE B 31 4.764 -6.158 0.591 1.00 0.00 H +ATOM 389 HG21 ILE B 31 5.365 -3.194 1.944 1.00 0.00 H +ATOM 390 HG22 ILE B 31 5.770 -4.854 2.363 1.00 0.00 H +ATOM 391 HG23 ILE B 31 7.030 -3.703 2.015 1.00 0.00 H +ATOM 392 HD11 ILE B 31 3.414 -4.007 1.071 1.00 0.00 H +ATOM 393 HD12 ILE B 31 3.177 -3.932 -0.294 1.00 0.00 H +ATOM 394 HD13 ILE B 31 2.776 -5.008 0.462 1.00 0.00 H +ATOM 395 N LYS B 32 8.697 -3.155 -0.724 1.00 0.00 N +ATOM 396 CA LYS B 32 9.993 -2.556 -0.495 1.00 0.00 C +ATOM 397 C LYS B 32 10.063 -1.184 -1.142 1.00 0.00 C +ATOM 398 O LYS B 32 10.323 -0.209 -0.456 1.00 0.00 O +ATOM 399 CB LYS B 32 11.048 -3.536 -0.976 1.00 0.00 C +ATOM 400 CG LYS B 32 11.612 -4.406 0.118 1.00 0.00 C +ATOM 401 CD LYS B 32 12.942 -4.992 -0.288 1.00 0.00 C +ATOM 402 CE LYS B 32 13.480 -5.955 0.691 1.00 0.00 C +ATOM 403 NZ LYS B 32 14.784 -6.436 0.356 1.00 0.00 N +ATOM 404 H LYS B 32 8.610 -4.003 -1.253 1.00 0.00 H +ATOM 405 HA LYS B 32 10.116 -2.368 0.566 1.00 0.00 H +ATOM 406 HB2 LYS B 32 10.622 -4.173 -1.750 1.00 0.00 H +ATOM 407 HB3 LYS B 32 11.831 -2.956 -1.433 1.00 0.00 H +ATOM 408 HG2 LYS B 32 11.720 -3.834 1.040 1.00 0.00 H +ATOM 409 HG3 LYS B 32 10.916 -5.199 0.290 1.00 0.00 H +ATOM 410 HD2 LYS B 32 12.838 -5.488 -1.253 1.00 0.00 H +ATOM 411 HD3 LYS B 32 13.599 -4.198 -0.420 1.00 0.00 H +ATOM 412 HE2 LYS B 32 13.529 -5.468 1.664 1.00 0.00 H +ATOM 413 HE3 LYS B 32 12.843 -6.750 0.811 1.00 0.00 H +ATOM 414 HZ1 LYS B 32 14.752 -7.032 -0.339 1.00 0.00 H +ATOM 415 HZ2 LYS B 32 15.388 -5.766 0.103 1.00 0.00 H +ATOM 416 HZ3 LYS B 32 15.195 -6.862 1.085 1.00 0.00 H +ATOM 417 N ALA B 33 9.713 -1.105 -2.420 1.00 0.00 N +ATOM 418 CA ALA B 33 9.504 0.106 -3.180 1.00 0.00 C +ATOM 419 C ALA B 33 8.251 0.883 -2.823 1.00 0.00 C +ATOM 420 O ALA B 33 7.813 1.730 -3.578 1.00 0.00 O +ATOM 421 CB ALA B 33 9.550 -0.273 -4.643 1.00 0.00 C +ATOM 422 H ALA B 33 9.525 -1.965 -2.887 1.00 0.00 H +ATOM 423 HA ALA B 33 10.324 0.782 -2.980 1.00 0.00 H +ATOM 424 HB1 ALA B 33 9.419 0.575 -5.266 1.00 0.00 H +ATOM 425 HB2 ALA B 33 10.494 -0.664 -4.876 1.00 0.00 H +ATOM 426 HB3 ALA B 33 8.775 -0.941 -4.889 1.00 0.00 H +ATOM 427 N ILE B 34 7.662 0.614 -1.665 1.00 0.00 N +ATOM 428 CA ILE B 34 6.551 1.328 -1.082 1.00 0.00 C +ATOM 429 C ILE B 34 6.836 1.775 0.341 1.00 0.00 C +ATOM 430 O ILE B 34 6.761 2.973 0.562 1.00 0.00 O +ATOM 431 CB ILE B 34 5.235 0.579 -1.239 1.00 0.00 C +ATOM 432 CG1 ILE B 34 4.729 0.680 -2.670 1.00 0.00 C +ATOM 433 CG2 ILE B 34 4.169 0.927 -0.221 1.00 0.00 C +ATOM 434 CD1 ILE B 34 4.348 2.065 -3.160 1.00 0.00 C +ATOM 435 H ILE B 34 7.998 -0.157 -1.148 1.00 0.00 H +ATOM 436 HA ILE B 34 6.451 2.290 -1.578 1.00 0.00 H +ATOM 437 HB ILE B 34 5.441 -0.470 -1.061 1.00 0.00 H +ATOM 438 HG12 ILE B 34 5.503 0.287 -3.329 1.00 0.00 H +ATOM 439 HG13 ILE B 34 3.873 0.046 -2.785 1.00 0.00 H +ATOM 440 HG21 ILE B 34 3.908 1.969 -0.260 1.00 0.00 H +ATOM 441 HG22 ILE B 34 3.276 0.381 -0.444 1.00 0.00 H +ATOM 442 HG23 ILE B 34 4.473 0.645 0.769 1.00 0.00 H +ATOM 443 HD11 ILE B 34 5.198 2.713 -3.196 1.00 0.00 H +ATOM 444 HD12 ILE B 34 3.927 1.997 -4.153 1.00 0.00 H +ATOM 445 HD13 ILE B 34 3.618 2.503 -2.511 1.00 0.00 H +ATOM 446 N ALA B 35 7.279 0.935 1.271 1.00 0.00 N +ATOM 447 CA ALA B 35 7.515 1.376 2.627 1.00 0.00 C +ATOM 448 C ALA B 35 8.564 2.461 2.789 1.00 0.00 C +ATOM 449 O ALA B 35 8.507 3.258 3.716 1.00 0.00 O +ATOM 450 CB ALA B 35 7.853 0.144 3.452 1.00 0.00 C +ATOM 451 H ALA B 35 7.396 -0.029 1.018 1.00 0.00 H +ATOM 452 HA ALA B 35 6.597 1.777 3.045 1.00 0.00 H +ATOM 453 HB1 ALA B 35 7.943 -0.398 3.301 1.00 0.00 H +ATOM 454 HB2 ALA B 35 8.285 0.057 3.802 1.00 0.00 H +ATOM 455 HB3 ALA B 35 7.572 -0.072 3.874 1.00 0.00 H +ATOM 456 N ALA B 36 9.512 2.508 1.861 1.00 0.00 N +ATOM 457 CA ALA B 36 10.469 3.576 1.698 1.00 0.00 C +ATOM 458 C ALA B 36 9.847 4.819 1.094 1.00 0.00 C +ATOM 459 O ALA B 36 10.033 5.918 1.584 1.00 0.00 O +ATOM 460 CB ALA B 36 11.609 3.061 0.835 1.00 0.00 C +ATOM 461 H ALA B 36 9.396 1.797 1.163 1.00 0.00 H +ATOM 462 HA ALA B 36 10.896 3.839 2.654 1.00 0.00 H +ATOM 463 HB1 ALA B 36 12.327 3.807 0.675 1.00 0.00 H +ATOM 464 HB2 ALA B 36 12.082 2.245 1.293 1.00 0.00 H +ATOM 465 HB3 ALA B 36 11.288 2.762 -0.122 1.00 0.00 H +ATOM 466 N ILE B 37 9.041 4.649 0.054 1.00 0.00 N +ATOM 467 CA ILE B 37 8.265 5.658 -0.633 1.00 0.00 C +ATOM 468 C ILE B 37 7.229 6.314 0.260 1.00 0.00 C +ATOM 469 O ILE B 37 6.991 7.505 0.129 1.00 0.00 O +ATOM 470 CB ILE B 37 7.695 5.065 -1.912 1.00 0.00 C +ATOM 471 CG1 ILE B 37 8.659 5.113 -3.076 1.00 0.00 C +ATOM 472 CG2 ILE B 37 6.384 5.671 -2.364 1.00 0.00 C +ATOM 473 CD1 ILE B 37 9.873 4.214 -2.952 1.00 0.00 C +ATOM 474 H ILE B 37 8.865 3.699 -0.185 1.00 0.00 H +ATOM 475 HA ILE B 37 8.946 6.450 -0.925 1.00 0.00 H +ATOM 476 HB ILE B 37 7.478 4.038 -1.676 1.00 0.00 H +ATOM 477 HG12 ILE B 37 8.118 4.836 -3.981 1.00 0.00 H +ATOM 478 HG13 ILE B 37 8.988 6.129 -3.214 1.00 0.00 H +ATOM 479 HG21 ILE B 37 6.480 6.717 -2.563 1.00 0.00 H +ATOM 480 HG22 ILE B 37 6.010 5.184 -3.252 1.00 0.00 H +ATOM 481 HG23 ILE B 37 5.655 5.544 -1.596 1.00 0.00 H +ATOM 482 HD11 ILE B 37 10.602 4.668 -2.310 1.00 0.00 H +ATOM 483 HD12 ILE B 37 9.587 3.261 -2.546 1.00 0.00 H +ATOM 484 HD13 ILE B 37 10.289 4.099 -3.924 1.00 0.00 H +ATOM 485 N ILE B 38 6.631 5.579 1.194 1.00 0.00 N +ATOM 486 CA ILE B 38 5.742 6.087 2.214 1.00 0.00 C +ATOM 487 C ILE B 38 6.406 7.186 3.016 1.00 0.00 C +ATOM 488 O ILE B 38 5.835 8.254 3.173 1.00 0.00 O +ATOM 489 CB ILE B 38 5.242 4.937 3.077 1.00 0.00 C +ATOM 490 CG1 ILE B 38 4.223 4.173 2.247 1.00 0.00 C +ATOM 491 CG2 ILE B 38 4.672 5.321 4.434 1.00 0.00 C +ATOM 492 CD1 ILE B 38 3.414 3.095 2.947 1.00 0.00 C +ATOM 493 H ILE B 38 6.836 4.602 1.165 1.00 0.00 H +ATOM 494 HA ILE B 38 4.903 6.586 1.740 1.00 0.00 H +ATOM 495 HB ILE B 38 6.097 4.291 3.247 1.00 0.00 H +ATOM 496 HG12 ILE B 38 3.530 4.894 1.815 1.00 0.00 H +ATOM 497 HG13 ILE B 38 4.739 3.687 1.430 1.00 0.00 H +ATOM 498 HG21 ILE B 38 4.431 4.452 5.013 1.00 0.00 H +ATOM 499 HG22 ILE B 38 5.378 5.863 5.035 1.00 0.00 H +ATOM 500 HG23 ILE B 38 3.788 5.908 4.338 1.00 0.00 H +ATOM 501 HD11 ILE B 38 2.783 2.584 2.236 1.00 0.00 H +ATOM 502 HD12 ILE B 38 4.066 2.390 3.413 1.00 0.00 H +ATOM 503 HD13 ILE B 38 2.805 3.553 3.699 1.00 0.00 H +ATOM 504 N LYS B 39 7.618 6.942 3.502 1.00 0.00 N +ATOM 505 CA LYS B 39 8.431 7.820 4.306 1.00 0.00 C +ATOM 506 C LYS B 39 8.960 9.012 3.532 1.00 0.00 C +ATOM 507 O LYS B 39 8.914 10.125 4.012 1.00 0.00 O +ATOM 508 CB LYS B 39 9.572 7.028 4.914 1.00 0.00 C +ATOM 509 CG LYS B 39 10.388 7.697 5.961 1.00 0.00 C +ATOM 510 CD LYS B 39 9.727 8.034 7.201 1.00 0.00 C +ATOM 511 CE LYS B 39 9.443 6.874 7.870 1.00 0.00 C +ATOM 512 NZ LYS B 39 8.760 7.121 9.051 1.00 0.00 N +ATOM 513 H LYS B 39 7.976 6.033 3.340 1.00 0.00 H +ATOM 514 HA LYS B 39 7.788 8.188 5.094 1.00 0.00 H +ATOM 515 HB2 LYS B 39 9.162 6.111 5.338 1.00 0.00 H +ATOM 516 HB3 LYS B 39 10.216 6.750 4.129 1.00 0.00 H +ATOM 517 HG2 LYS B 39 11.230 7.045 6.196 1.00 0.00 H +ATOM 518 HG3 LYS B 39 10.780 8.552 5.570 1.00 0.00 H +ATOM 519 HD2 LYS B 39 10.357 8.686 7.807 1.00 0.00 H +ATOM 520 HD3 LYS B 39 8.849 8.536 7.004 1.00 0.00 H +ATOM 521 HE2 LYS B 39 8.852 6.210 7.239 1.00 0.00 H +ATOM 522 HE3 LYS B 39 10.311 6.440 8.036 1.00 0.00 H +ATOM 523 HZ1 LYS B 39 8.568 6.428 9.422 1.00 0.00 H +ATOM 524 HZ2 LYS B 39 8.008 7.515 8.948 1.00 0.00 H +ATOM 525 HZ3 LYS B 39 9.202 7.567 9.647 1.00 0.00 H +ATOM 526 N ALA B 40 9.380 8.813 2.291 1.00 0.00 N +ATOM 527 CA ALA B 40 9.859 9.826 1.384 1.00 0.00 C +ATOM 528 C ALA B 40 8.760 10.691 0.795 1.00 0.00 C +ATOM 529 O ALA B 40 8.952 11.860 0.554 1.00 0.00 O +ATOM 530 CB ALA B 40 10.664 9.133 0.299 1.00 0.00 C +ATOM 531 H ALA B 40 9.355 7.875 1.937 1.00 0.00 H +ATOM 532 HA ALA B 40 10.524 10.479 1.936 1.00 0.00 H +ATOM 533 HB1 ALA B 40 11.453 8.550 0.722 1.00 0.00 H +ATOM 534 HB2 ALA B 40 10.030 8.463 -0.236 1.00 0.00 H +ATOM 535 HB3 ALA B 40 11.054 9.856 -0.366 1.00 0.00 H +ATOM 536 N GLY B 41 7.568 10.140 0.631 1.00 0.00 N +ATOM 537 CA GLY B 41 6.372 10.768 0.141 1.00 0.00 C +ATOM 538 C GLY B 41 5.648 11.589 1.177 1.00 0.00 C +ATOM 539 O GLY B 41 4.920 12.485 0.820 1.00 0.00 O +ATOM 540 H GLY B 41 7.537 9.161 0.797 1.00 0.00 H +ATOM 541 HA2 GLY B 41 6.578 11.395 -0.699 1.00 0.00 H +ATOM 542 HA3 GLY B 41 5.706 9.994 -0.186 1.00 0.00 H +ATOM 543 N GLY B 42 5.824 11.281 2.449 1.00 0.00 N +ATOM 544 CA GLY B 42 5.281 12.019 3.551 1.00 0.00 C +ATOM 545 C GLY B 42 3.865 11.700 3.918 1.00 0.00 C +ATOM 546 O GLY B 42 3.161 12.575 4.327 1.00 0.00 O +ATOM 547 H GLY B 42 6.400 10.493 2.617 1.00 0.00 H +ATOM 548 HA2 GLY B 42 5.885 11.871 4.404 1.00 0.00 H +ATOM 549 HA3 GLY B 42 5.348 13.066 3.338 1.00 0.00 H +ATOM 550 N TYR B 43 3.418 10.459 3.876 1.00 0.00 N +ATOM 551 CA TYR B 43 2.160 9.998 4.350 1.00 0.00 C +ATOM 552 C TYR B 43 1.929 10.192 5.791 1.00 0.00 C +ATOM 553 O TYR B 43 1.499 9.964 6.214 1.00 0.00 O +ATOM 554 CB TYR B 43 2.033 8.536 3.982 1.00 0.00 C +ATOM 555 CG TYR B 43 1.538 8.251 2.590 1.00 0.00 C +ATOM 556 CD1 TYR B 43 0.362 8.802 2.077 1.00 0.00 C +ATOM 557 CD2 TYR B 43 2.251 7.307 1.857 1.00 0.00 C +ATOM 558 CE1 TYR B 43 -0.078 8.423 0.808 1.00 0.00 C +ATOM 559 CE2 TYR B 43 1.824 6.917 0.586 1.00 0.00 C +ATOM 560 CZ TYR B 43 0.663 7.500 0.052 1.00 0.00 C +ATOM 561 OH TYR B 43 0.276 7.232 -1.220 1.00 0.00 O +ATOM 562 H TYR B 43 4.046 9.771 3.545 1.00 0.00 H +ATOM 563 HA TYR B 43 1.403 10.547 3.844 1.00 0.00 H +ATOM 564 HB2 TYR B 43 3.010 8.069 4.107 1.00 0.00 H +ATOM 565 HB3 TYR B 43 1.352 8.025 4.649 1.00 0.00 H +ATOM 566 HD1 TYR B 43 -0.192 9.544 2.622 1.00 0.00 H +ATOM 567 HD2 TYR B 43 3.119 6.881 2.320 1.00 0.00 H +ATOM 568 HE1 TYR B 43 -0.960 8.793 0.324 1.00 0.00 H +ATOM 569 HE2 TYR B 43 2.436 6.221 0.050 1.00 0.00 H +ATOM 570 HH TYR B 43 0.964 7.501 -1.809 1.00 0.00 H +HETATM 571 N NH2 B 44 2.197 10.670 6.595 1.00 0.00 N +HETATM 572 HN1 NH2 B 44 2.580 10.903 6.258 1.00 0.00 H +HETATM 573 HN2 NH2 B 44 2.023 10.849 7.524 1.00 0.00 H +TER 574 NH2 B 44 +HETATM 575 C ACE C 45 -7.965 13.273 -3.667 1.00 0.00 C +HETATM 576 O ACE C 45 -7.358 14.092 -3.050 1.00 0.00 O +HETATM 577 CH3 ACE C 45 -9.176 13.681 -4.419 1.00 0.00 C +HETATM 578 H1 ACE C 45 -9.638 14.104 -4.276 1.00 0.00 H +HETATM 579 H2 ACE C 45 -9.176 13.920 -4.929 1.00 0.00 H +HETATM 580 H3 ACE C 45 -9.576 13.350 -4.570 1.00 0.00 H +ATOM 581 N ALA C 46 -7.608 12.019 -3.700 1.00 0.00 N +ATOM 582 CA ALA C 46 -6.527 11.404 -3.023 1.00 0.00 C +ATOM 583 C ALA C 46 -6.543 11.526 -1.519 1.00 0.00 C +ATOM 584 O ALA C 46 -5.627 11.085 -0.861 1.00 0.00 O +ATOM 585 CB ALA C 46 -5.251 11.813 -3.681 1.00 0.00 C +ATOM 586 H ALA C 46 -8.188 11.406 -4.173 1.00 0.00 H +ATOM 587 HA ALA C 46 -6.604 10.365 -3.161 1.00 0.00 H +ATOM 588 HB1 ALA C 46 -5.223 12.058 -4.268 1.00 0.00 H +ATOM 589 HB2 ALA C 46 -4.857 12.219 -3.464 1.00 0.00 H +ATOM 590 HB3 ALA C 46 -4.756 11.445 -3.833 1.00 0.00 H +ATOM 591 N LYS C 47 -7.591 12.069 -0.909 1.00 0.00 N +ATOM 592 CA LYS C 47 -7.753 12.234 0.513 1.00 0.00 C +ATOM 593 C LYS C 47 -7.880 10.933 1.270 1.00 0.00 C +ATOM 594 O LYS C 47 -7.647 10.889 2.468 1.00 0.00 O +ATOM 595 CB LYS C 47 -9.002 13.032 0.809 1.00 0.00 C +ATOM 596 CG LYS C 47 -9.195 14.324 0.046 1.00 0.00 C +ATOM 597 CD LYS C 47 -8.118 15.341 0.282 1.00 0.00 C +ATOM 598 CE LYS C 47 -8.346 16.568 -0.516 1.00 0.00 C +ATOM 599 NZ LYS C 47 -7.215 17.392 -0.632 1.00 0.00 N +ATOM 600 H LYS C 47 -8.341 12.316 -1.491 1.00 0.00 H +ATOM 601 HA LYS C 47 -6.921 12.775 0.939 1.00 0.00 H +ATOM 602 HB2 LYS C 47 -9.869 12.397 0.624 1.00 0.00 H +ATOM 603 HB3 LYS C 47 -8.976 13.244 1.860 1.00 0.00 H +ATOM 604 HG2 LYS C 47 -9.269 14.112 -1.020 1.00 0.00 H +ATOM 605 HG3 LYS C 47 -10.118 14.755 0.378 1.00 0.00 H +ATOM 606 HD2 LYS C 47 -8.063 15.587 1.343 1.00 0.00 H +ATOM 607 HD3 LYS C 47 -7.202 14.945 -0.012 1.00 0.00 H +ATOM 608 HE2 LYS C 47 -8.674 16.283 -1.515 1.00 0.00 H +ATOM 609 HE3 LYS C 47 -9.105 17.088 -0.097 1.00 0.00 H +ATOM 610 HZ1 LYS C 47 -6.674 17.299 -0.245 1.00 0.00 H +ATOM 611 HZ2 LYS C 47 -7.285 18.045 -0.557 1.00 0.00 H +ATOM 612 HZ3 LYS C 47 -6.880 17.456 -1.204 1.00 0.00 H +ATOM 613 N ALA C 48 -8.176 9.848 0.566 1.00 0.00 N +ATOM 614 CA ALA C 48 -8.109 8.481 1.019 1.00 0.00 C +ATOM 615 C ALA C 48 -6.771 8.073 1.603 1.00 0.00 C +ATOM 616 O ALA C 48 -6.676 6.941 2.050 1.00 0.00 O +ATOM 617 CB ALA C 48 -8.463 7.587 -0.157 1.00 0.00 C +ATOM 618 H ALA C 48 -8.423 10.005 -0.389 1.00 0.00 H +ATOM 619 HA ALA C 48 -8.852 8.344 1.788 1.00 0.00 H +ATOM 620 HB1 ALA C 48 -9.460 7.779 -0.488 1.00 0.00 H +ATOM 621 HB2 ALA C 48 -7.812 7.717 -1.001 1.00 0.00 H +ATOM 622 HB3 ALA C 48 -8.401 6.566 0.144 1.00 0.00 H +ATOM 623 N ALA C 49 -5.758 8.937 1.573 1.00 0.00 N +ATOM 624 CA ALA C 49 -4.371 8.679 1.884 1.00 0.00 C +ATOM 625 C ALA C 49 -4.188 8.187 3.309 1.00 0.00 C +ATOM 626 O ALA C 49 -4.272 6.984 3.525 1.00 0.00 O +ATOM 627 CB ALA C 49 -3.577 9.909 1.460 1.00 0.00 C +ATOM 628 H ALA C 49 -5.989 9.878 1.322 1.00 0.00 H +ATOM 629 HA ALA C 49 -3.998 7.847 1.296 1.00 0.00 H +ATOM 630 HB1 ALA C 49 -4.005 10.803 1.857 1.00 0.00 H +ATOM 631 HB2 ALA C 49 -2.543 9.812 1.734 1.00 0.00 H +ATOM 632 HB3 ALA C 49 -3.670 9.945 0.398 1.00 0.00 H +ATOM 633 N ALA C 50 -3.923 9.030 4.301 1.00 0.00 N +ATOM 634 CA ALA C 50 -3.685 8.539 5.638 1.00 0.00 C +ATOM 635 C ALA C 50 -4.822 7.725 6.229 1.00 0.00 C +ATOM 636 O ALA C 50 -4.576 6.762 6.939 1.00 0.00 O +ATOM 637 CB ALA C 50 -3.247 9.718 6.490 1.00 0.00 C +ATOM 638 H ALA C 50 -3.865 10.006 4.107 1.00 0.00 H +ATOM 639 HA ALA C 50 -2.866 7.849 5.496 1.00 0.00 H +ATOM 640 HB1 ALA C 50 -2.431 10.219 6.078 1.00 0.00 H +ATOM 641 HB2 ALA C 50 -4.038 10.406 6.605 1.00 0.00 H +ATOM 642 HB3 ALA C 50 -2.916 9.408 7.429 1.00 0.00 H +ATOM 643 N ALA C 51 -6.066 7.940 5.817 1.00 0.00 N +ATOM 644 CA ALA C 51 -7.198 7.132 6.199 1.00 0.00 C +ATOM 645 C ALA C 51 -7.078 5.668 5.829 1.00 0.00 C +ATOM 646 O ALA C 51 -7.652 4.841 6.512 1.00 0.00 O +ATOM 647 CB ALA C 51 -8.476 7.710 5.634 1.00 0.00 C +ATOM 648 H ALA C 51 -6.166 8.729 5.208 1.00 0.00 H +ATOM 649 HA ALA C 51 -7.242 7.147 7.280 1.00 0.00 H +ATOM 650 HB1 ALA C 51 -9.293 7.072 5.822 1.00 0.00 H +ATOM 651 HB2 ALA C 51 -8.686 8.646 6.103 1.00 0.00 H +ATOM 652 HB3 ALA C 51 -8.400 7.854 4.581 1.00 0.00 H +ATOM 653 N ALA C 52 -6.283 5.321 4.824 1.00 0.00 N +ATOM 654 CA ALA C 52 -5.820 3.966 4.621 1.00 0.00 C +ATOM 655 C ALA C 52 -4.425 3.784 5.187 1.00 0.00 C +ATOM 656 O ALA C 52 -4.171 2.979 6.069 1.00 0.00 O +ATOM 657 CB ALA C 52 -5.892 3.600 3.152 1.00 0.00 C +ATOM 658 H ALA C 52 -5.820 6.046 4.319 1.00 0.00 H +ATOM 659 HA ALA C 52 -6.448 3.274 5.173 1.00 0.00 H +ATOM 660 HB1 ALA C 52 -5.823 2.527 3.069 1.00 0.00 H +ATOM 661 HB2 ALA C 52 -6.805 3.980 2.747 1.00 0.00 H +ATOM 662 HB3 ALA C 52 -5.089 4.021 2.589 1.00 0.00 H +ATOM 663 N ILE C 53 -3.479 4.535 4.631 1.00 0.00 N +ATOM 664 CA ILE C 53 -2.061 4.275 4.721 1.00 0.00 C +ATOM 665 C ILE C 53 -1.549 4.372 6.147 1.00 0.00 C +ATOM 666 O ILE C 53 -0.547 3.733 6.443 1.00 0.00 O +ATOM 667 CB ILE C 53 -1.292 5.226 3.815 1.00 0.00 C +ATOM 668 CG1 ILE C 53 -1.778 5.281 2.374 1.00 0.00 C +ATOM 669 CG2 ILE C 53 0.183 4.865 3.774 1.00 0.00 C +ATOM 670 CD1 ILE C 53 -1.745 3.974 1.623 1.00 0.00 C +ATOM 671 H ILE C 53 -3.814 5.221 3.983 1.00 0.00 H +ATOM 672 HA ILE C 53 -1.864 3.263 4.395 1.00 0.00 H +ATOM 673 HB ILE C 53 -1.355 6.209 4.270 1.00 0.00 H +ATOM 674 HG12 ILE C 53 -2.805 5.647 2.377 1.00 0.00 H +ATOM 675 HG13 ILE C 53 -1.206 5.998 1.827 1.00 0.00 H +ATOM 676 HG21 ILE C 53 0.643 5.184 4.690 1.00 0.00 H +ATOM 677 HG22 ILE C 53 0.296 3.810 3.659 1.00 0.00 H +ATOM 678 HG23 ILE C 53 0.681 5.359 2.959 1.00 0.00 H +ATOM 679 HD11 ILE C 53 -0.763 3.635 1.540 1.00 0.00 H +ATOM 680 HD12 ILE C 53 -2.358 3.250 2.092 1.00 0.00 H +ATOM 681 HD13 ILE C 53 -2.126 4.159 0.647 1.00 0.00 H +ATOM 682 N LYS C 54 -2.194 5.132 7.031 1.00 0.00 N +ATOM 683 CA LYS C 54 -1.726 5.347 8.377 1.00 0.00 C +ATOM 684 C LYS C 54 -2.020 4.142 9.250 1.00 0.00 C +ATOM 685 O LYS C 54 -1.190 3.751 10.052 1.00 0.00 O +ATOM 686 CB LYS C 54 -2.404 6.624 8.853 1.00 0.00 C +ATOM 687 CG LYS C 54 -1.685 7.495 9.867 1.00 0.00 C +ATOM 688 CD LYS C 54 -1.698 6.996 11.234 1.00 0.00 C +ATOM 689 CE LYS C 54 -0.956 7.907 12.161 1.00 0.00 C +ATOM 690 NZ LYS C 54 -1.429 8.039 13.196 1.00 0.00 N +ATOM 691 H LYS C 54 -3.065 5.549 6.760 1.00 0.00 H +ATOM 692 HA LYS C 54 -0.652 5.475 8.401 1.00 0.00 H +ATOM 693 HB2 LYS C 54 -2.564 7.243 7.970 1.00 0.00 H +ATOM 694 HB3 LYS C 54 -3.401 6.379 9.193 1.00 0.00 H +ATOM 695 HG2 LYS C 54 -0.650 7.612 9.547 1.00 0.00 H +ATOM 696 HG3 LYS C 54 -2.103 8.448 9.896 1.00 0.00 H +ATOM 697 HD2 LYS C 54 -2.724 6.868 11.578 1.00 0.00 H +ATOM 698 HD3 LYS C 54 -1.244 6.090 11.229 1.00 0.00 H +ATOM 699 HE2 LYS C 54 0.042 7.492 12.301 1.00 0.00 H +ATOM 700 HE3 LYS C 54 -0.820 8.655 11.877 1.00 0.00 H +ATOM 701 HZ1 LYS C 54 -2.231 8.208 13.059 1.00 0.00 H +ATOM 702 HZ2 LYS C 54 -0.961 8.685 13.784 1.00 0.00 H +ATOM 703 HZ3 LYS C 54 -1.478 7.322 13.556 1.00 0.00 H +ATOM 704 N ALA C 55 -3.151 3.486 9.038 1.00 0.00 N +ATOM 705 CA ALA C 55 -3.381 2.137 9.498 1.00 0.00 C +ATOM 706 C ALA C 55 -2.504 1.118 8.798 1.00 0.00 C +ATOM 707 O ALA C 55 -1.815 0.348 9.448 1.00 0.00 O +ATOM 708 CB ALA C 55 -4.851 1.818 9.327 1.00 0.00 C +ATOM 709 H ALA C 55 -3.816 3.882 8.407 1.00 0.00 H +ATOM 710 HA ALA C 55 -3.140 2.080 10.548 1.00 0.00 H +ATOM 711 HB1 ALA C 55 -5.159 1.940 8.330 1.00 0.00 H +ATOM 712 HB2 ALA C 55 -5.015 0.802 9.600 1.00 0.00 H +ATOM 713 HB3 ALA C 55 -5.411 2.475 9.935 1.00 0.00 H +ATOM 714 N ILE C 56 -2.390 1.162 7.472 1.00 0.00 N +ATOM 715 CA ILE C 56 -1.732 0.133 6.698 1.00 0.00 C +ATOM 716 C ILE C 56 -0.242 0.108 6.993 1.00 0.00 C +ATOM 717 O ILE C 56 0.321 -0.967 7.165 1.00 0.00 O +ATOM 718 CB ILE C 56 -2.165 0.112 5.242 1.00 0.00 C +ATOM 719 CG1 ILE C 56 -3.377 -0.772 5.030 1.00 0.00 C +ATOM 720 CG2 ILE C 56 -1.078 -0.336 4.301 1.00 0.00 C +ATOM 721 CD1 ILE C 56 -4.697 -0.254 5.510 1.00 0.00 C +ATOM 722 H ILE C 56 -2.850 1.913 6.998 1.00 0.00 H +ATOM 723 HA ILE C 56 -2.019 -0.831 7.104 1.00 0.00 H +ATOM 724 HB ILE C 56 -2.407 1.102 4.900 1.00 0.00 H +ATOM 725 HG12 ILE C 56 -3.467 -0.958 3.960 1.00 0.00 H +ATOM 726 HG13 ILE C 56 -3.193 -1.723 5.474 1.00 0.00 H +ATOM 727 HG21 ILE C 56 -0.723 -1.298 4.571 1.00 0.00 H +ATOM 728 HG22 ILE C 56 -1.449 -0.284 3.309 1.00 0.00 H +ATOM 729 HG23 ILE C 56 -0.232 0.307 4.364 1.00 0.00 H +ATOM 730 HD11 ILE C 56 -4.673 -0.123 6.570 1.00 0.00 H +ATOM 731 HD12 ILE C 56 -4.934 0.661 5.026 1.00 0.00 H +ATOM 732 HD13 ILE C 56 -5.498 -0.922 5.262 1.00 0.00 H +ATOM 733 N ALA C 57 0.412 1.252 7.155 1.00 0.00 N +ATOM 734 CA ALA C 57 1.817 1.302 7.490 1.00 0.00 C +ATOM 735 C ALA C 57 2.156 0.736 8.858 1.00 0.00 C +ATOM 736 O ALA C 57 3.270 0.302 9.079 1.00 0.00 O +ATOM 737 CB ALA C 57 2.291 2.736 7.356 1.00 0.00 C +ATOM 738 H ALA C 57 -0.151 2.075 7.063 1.00 0.00 H +ATOM 739 HA ALA C 57 2.361 0.711 6.763 1.00 0.00 H +ATOM 740 HB1 ALA C 57 2.145 3.082 6.355 1.00 0.00 H +ATOM 741 HB2 ALA C 57 1.744 3.383 8.006 1.00 0.00 H +ATOM 742 HB3 ALA C 57 3.350 2.804 7.561 1.00 0.00 H +ATOM 743 N ALA C 58 1.184 0.678 9.759 1.00 0.00 N +ATOM 744 CA ALA C 58 1.306 0.030 11.038 1.00 0.00 C +ATOM 745 C ALA C 58 0.966 -1.448 11.020 1.00 0.00 C +ATOM 746 O ALA C 58 1.625 -2.263 11.629 1.00 0.00 O +ATOM 747 CB ALA C 58 0.455 0.768 12.046 1.00 0.00 C +ATOM 748 H ALA C 58 0.279 0.948 9.423 1.00 0.00 H +ATOM 749 HA ALA C 58 2.333 0.109 11.358 1.00 0.00 H +ATOM 750 HB1 ALA C 58 0.801 1.776 12.127 1.00 0.00 H +ATOM 751 HB2 ALA C 58 -0.574 0.752 11.767 1.00 0.00 H +ATOM 752 HB3 ALA C 58 0.541 0.309 13.006 1.00 0.00 H +ATOM 753 N ILE C 59 -0.033 -1.821 10.229 1.00 0.00 N +ATOM 754 CA ILE C 59 -0.364 -3.176 9.855 1.00 0.00 C +ATOM 755 C ILE C 59 0.797 -3.827 9.127 1.00 0.00 C +ATOM 756 O ILE C 59 1.098 -4.982 9.375 1.00 0.00 O +ATOM 757 CB ILE C 59 -1.654 -3.169 9.048 1.00 0.00 C +ATOM 758 CG1 ILE C 59 -2.856 -2.868 9.918 1.00 0.00 C +ATOM 759 CG2 ILE C 59 -1.907 -4.442 8.256 1.00 0.00 C +ATOM 760 CD1 ILE C 59 -4.029 -2.265 9.187 1.00 0.00 C +ATOM 761 H ILE C 59 -0.490 -1.051 9.778 1.00 0.00 H +ATOM 762 HA ILE C 59 -0.552 -3.770 10.739 1.00 0.00 H +ATOM 763 HB ILE C 59 -1.561 -2.366 8.334 1.00 0.00 H +ATOM 764 HG12 ILE C 59 -3.176 -3.785 10.412 1.00 0.00 H +ATOM 765 HG13 ILE C 59 -2.559 -2.171 10.677 1.00 0.00 H +ATOM 766 HG21 ILE C 59 -1.150 -4.582 7.509 1.00 0.00 H +ATOM 767 HG22 ILE C 59 -1.930 -5.325 8.870 1.00 0.00 H +ATOM 768 HG23 ILE C 59 -2.849 -4.342 7.744 1.00 0.00 H +ATOM 769 HD11 ILE C 59 -4.262 -2.620 8.422 1.00 0.00 H +ATOM 770 HD12 ILE C 59 -4.782 -2.299 9.658 1.00 0.00 H +ATOM 771 HD13 ILE C 59 -3.938 -1.414 9.006 1.00 0.00 H +ATOM 772 N ILE C 60 1.550 -3.098 8.312 1.00 0.00 N +ATOM 773 CA ILE C 60 2.786 -3.551 7.719 1.00 0.00 C +ATOM 774 C ILE C 60 3.820 -3.951 8.750 1.00 0.00 C +ATOM 775 O ILE C 60 4.330 -5.065 8.729 1.00 0.00 O +ATOM 776 CB ILE C 60 3.294 -2.533 6.709 1.00 0.00 C +ATOM 777 CG1 ILE C 60 2.447 -2.649 5.450 1.00 0.00 C +ATOM 778 CG2 ILE C 60 4.773 -2.606 6.382 1.00 0.00 C +ATOM 779 CD1 ILE C 60 2.880 -1.846 4.240 1.00 0.00 C +ATOM 780 H ILE C 60 1.183 -2.191 8.099 1.00 0.00 H +ATOM 781 HA ILE C 60 2.539 -4.456 7.173 1.00 0.00 H +ATOM 782 HB ILE C 60 3.131 -1.558 7.152 1.00 0.00 H +ATOM 783 HG12 ILE C 60 2.392 -3.700 5.167 1.00 0.00 H +ATOM 784 HG13 ILE C 60 1.457 -2.311 5.704 1.00 0.00 H +ATOM 785 HG21 ILE C 60 5.007 -3.490 5.849 1.00 0.00 H +ATOM 786 HG22 ILE C 60 5.101 -1.744 5.836 1.00 0.00 H +ATOM 787 HG23 ILE C 60 5.361 -2.606 7.266 1.00 0.00 H +ATOM 788 HD11 ILE C 60 3.819 -2.258 3.909 1.00 0.00 H +ATOM 789 HD12 ILE C 60 2.150 -1.958 3.465 1.00 0.00 H +ATOM 790 HD13 ILE C 60 2.966 -0.808 4.514 1.00 0.00 H +ATOM 791 N LYS C 61 4.118 -3.034 9.666 1.00 0.00 N +ATOM 792 CA LYS C 61 5.078 -3.204 10.727 1.00 0.00 C +ATOM 793 C LYS C 61 4.772 -4.424 11.575 1.00 0.00 C +ATOM 794 O LYS C 61 5.665 -5.163 11.920 1.00 0.00 O +ATOM 795 CB LYS C 61 5.154 -1.936 11.546 1.00 0.00 C +ATOM 796 CG LYS C 61 6.174 -1.878 12.664 1.00 0.00 C +ATOM 797 CD LYS C 61 7.608 -1.819 12.209 1.00 0.00 C +ATOM 798 CE LYS C 61 8.267 -3.140 12.007 1.00 0.00 C +ATOM 799 NZ LYS C 61 9.651 -3.011 11.669 1.00 0.00 N +ATOM 800 H LYS C 61 3.661 -2.152 9.540 1.00 0.00 H +ATOM 801 HA LYS C 61 6.028 -3.433 10.275 1.00 0.00 H +ATOM 802 HB2 LYS C 61 5.324 -1.095 10.873 1.00 0.00 H +ATOM 803 HB3 LYS C 61 4.195 -1.827 12.006 1.00 0.00 H +ATOM 804 HG2 LYS C 61 5.971 -0.994 13.269 1.00 0.00 H +ATOM 805 HG3 LYS C 61 6.030 -2.718 13.310 1.00 0.00 H +ATOM 806 HD2 LYS C 61 7.668 -1.245 11.285 1.00 0.00 H +ATOM 807 HD3 LYS C 61 8.144 -1.310 12.958 1.00 0.00 H +ATOM 808 HE2 LYS C 61 8.163 -3.746 12.908 1.00 0.00 H +ATOM 809 HE3 LYS C 61 7.789 -3.627 11.239 1.00 0.00 H +ATOM 810 HZ1 LYS C 61 9.846 -2.681 11.012 1.00 0.00 H +ATOM 811 HZ2 LYS C 61 10.104 -2.610 12.114 1.00 0.00 H +ATOM 812 HZ3 LYS C 61 10.046 -3.654 11.637 1.00 0.00 H +ATOM 813 N ALA C 62 3.507 -4.668 11.867 1.00 0.00 N +ATOM 814 CA ALA C 62 3.024 -5.826 12.582 1.00 0.00 C +ATOM 815 C ALA C 62 2.894 -7.050 11.695 1.00 0.00 C +ATOM 816 O ALA C 62 2.893 -8.152 12.188 1.00 0.00 O +ATOM 817 CB ALA C 62 1.705 -5.464 13.246 1.00 0.00 C +ATOM 818 H ALA C 62 2.831 -4.010 11.529 1.00 0.00 H +ATOM 819 HA ALA C 62 3.734 -6.057 13.367 1.00 0.00 H +ATOM 820 HB1 ALA C 62 1.318 -6.273 13.793 1.00 0.00 H +ATOM 821 HB2 ALA C 62 1.846 -4.609 13.858 1.00 0.00 H +ATOM 822 HB3 ALA C 62 0.969 -5.287 12.498 1.00 0.00 H +ATOM 823 N GLY C 63 2.773 -6.902 10.388 1.00 0.00 N +ATOM 824 CA GLY C 63 2.590 -7.925 9.392 1.00 0.00 C +ATOM 825 C GLY C 63 3.802 -8.791 9.164 1.00 0.00 C +ATOM 826 O GLY C 63 3.644 -9.886 8.772 1.00 0.00 O +ATOM 827 H GLY C 63 2.698 -5.967 10.057 1.00 0.00 H +ATOM 828 HA2 GLY C 63 1.762 -8.560 9.648 1.00 0.00 H +ATOM 829 HA3 GLY C 63 2.320 -7.483 8.448 1.00 0.00 H +ATOM 830 N GLY C 64 4.999 -8.291 9.345 1.00 0.00 N +ATOM 831 CA GLY C 64 6.217 -9.003 9.064 1.00 0.00 C +ATOM 832 C GLY C 64 6.748 -8.866 7.658 1.00 0.00 C +ATOM 833 O GLY C 64 7.601 -9.624 7.235 1.00 0.00 O +ATOM 834 H GLY C 64 5.029 -7.358 9.659 1.00 0.00 H +ATOM 835 HA2 GLY C 64 6.976 -8.675 9.744 1.00 0.00 H +ATOM 836 HA3 GLY C 64 6.072 -10.035 9.294 1.00 0.00 H +ATOM 837 N TYR C 65 6.266 -7.874 6.920 1.00 0.00 N +ATOM 838 CA TYR C 65 6.657 -7.523 5.586 1.00 0.00 C +ATOM 839 C TYR C 65 8.102 -7.115 5.420 1.00 0.00 C +ATOM 840 O TYR C 65 8.614 -7.239 4.336 1.00 0.00 O +ATOM 841 CB TYR C 65 5.752 -6.379 5.168 1.00 0.00 C +ATOM 842 CG TYR C 65 4.425 -6.709 4.534 1.00 0.00 C +ATOM 843 CD1 TYR C 65 4.350 -7.341 3.295 1.00 0.00 C +ATOM 844 CD2 TYR C 65 3.277 -6.235 5.164 1.00 0.00 C +ATOM 845 CE1 TYR C 65 3.105 -7.433 2.669 1.00 0.00 C +ATOM 846 CE2 TYR C 65 2.031 -6.301 4.537 1.00 0.00 C +ATOM 847 CZ TYR C 65 1.964 -6.891 3.270 1.00 0.00 C +ATOM 848 OH TYR C 65 0.758 -6.952 2.650 1.00 0.00 O +ATOM 849 H TYR C 65 5.609 -7.271 7.319 1.00 0.00 H +ATOM 850 HA TYR C 65 6.480 -8.348 4.915 1.00 0.00 H +ATOM 851 HB2 TYR C 65 5.551 -5.783 6.059 1.00 0.00 H +ATOM 852 HB3 TYR C 65 6.284 -5.731 4.485 1.00 0.00 H +ATOM 853 HD1 TYR C 65 5.236 -7.700 2.818 1.00 0.00 H +ATOM 854 HD2 TYR C 65 3.398 -5.758 6.115 1.00 0.00 H +ATOM 855 HE1 TYR C 65 3.005 -7.863 1.700 1.00 0.00 H +ATOM 856 HE2 TYR C 65 1.176 -5.904 5.039 1.00 0.00 H +ATOM 857 HH TYR C 65 0.157 -7.345 3.242 1.00 0.00 H +HETATM 858 N NH2 C 66 8.778 -6.651 6.444 1.00 0.00 N +HETATM 859 HN1 NH2 C 66 9.709 -6.388 6.299 1.00 0.00 H +HETATM 860 HN2 NH2 C 66 8.389 -6.607 7.328 1.00 0.00 H +TER 861 NH2 C 66 +HETATM 862 C ACE D 67 7.125 -13.018 5.348 1.00 0.00 C +HETATM 863 O ACE D 67 6.887 -13.905 4.548 1.00 0.00 O +HETATM 864 CH3 ACE D 67 7.982 -13.325 6.537 1.00 0.00 C +HETATM 865 H1 ACE D 67 8.530 -13.714 6.437 1.00 0.00 H +HETATM 866 H2 ACE D 67 7.733 -13.680 7.027 1.00 0.00 H +HETATM 867 H3 ACE D 67 8.272 -12.858 6.929 1.00 0.00 H +ATOM 868 N ALA D 68 6.706 -11.766 5.228 1.00 0.00 N +ATOM 869 CA ALA D 68 5.811 -11.239 4.237 1.00 0.00 C +ATOM 870 C ALA D 68 4.490 -11.951 4.029 1.00 0.00 C +ATOM 871 O ALA D 68 3.810 -11.704 3.063 1.00 0.00 O +ATOM 872 CB ALA D 68 6.606 -11.027 2.970 1.00 0.00 C +ATOM 873 H ALA D 68 6.978 -11.146 5.945 1.00 0.00 H +ATOM 874 HA ALA D 68 5.540 -10.254 4.577 1.00 0.00 H +ATOM 875 HB1 ALA D 68 6.022 -10.520 2.275 1.00 0.00 H +ATOM 876 HB2 ALA D 68 7.465 -10.484 3.179 1.00 0.00 H +ATOM 877 HB3 ALA D 68 6.916 -11.937 2.551 1.00 0.00 H +ATOM 878 N LYS D 69 4.054 -12.782 4.955 1.00 0.00 N +ATOM 879 CA LYS D 69 2.808 -13.503 4.869 1.00 0.00 C +ATOM 880 C LYS D 69 1.587 -12.610 4.997 1.00 0.00 C +ATOM 881 O LYS D 69 0.513 -13.008 4.588 1.00 0.00 O +ATOM 882 CB LYS D 69 2.700 -14.549 5.962 1.00 0.00 C +ATOM 883 CG LYS D 69 3.816 -15.562 5.963 1.00 0.00 C +ATOM 884 CD LYS D 69 3.774 -16.627 5.945 1.00 0.00 C +ATOM 885 CE LYS D 69 4.961 -17.538 5.976 1.00 0.00 C +ATOM 886 NZ LYS D 69 5.494 -17.852 6.901 1.00 0.00 N +ATOM 887 H LYS D 69 4.664 -12.908 5.734 1.00 0.00 H +ATOM 888 HA LYS D 69 2.702 -14.008 3.923 1.00 0.00 H +ATOM 889 HB2 LYS D 69 2.668 -14.051 6.931 1.00 0.00 H +ATOM 890 HB3 LYS D 69 1.775 -15.077 5.833 1.00 0.00 H +ATOM 891 HG2 LYS D 69 4.418 -15.298 5.094 1.00 0.00 H +ATOM 892 HG3 LYS D 69 4.280 -15.579 6.510 1.00 0.00 H +ATOM 893 HD2 LYS D 69 3.170 -16.915 6.805 1.00 0.00 H +ATOM 894 HD3 LYS D 69 3.303 -16.660 5.360 1.00 0.00 H +ATOM 895 HE2 LYS D 69 4.630 -18.466 5.510 1.00 0.00 H +ATOM 896 HE3 LYS D 69 5.545 -17.305 5.539 1.00 0.00 H +ATOM 897 HZ1 LYS D 69 5.613 -17.197 7.268 1.00 0.00 H +ATOM 898 HZ2 LYS D 69 6.279 -18.381 6.784 1.00 0.00 H +ATOM 899 HZ3 LYS D 69 5.034 -18.193 7.328 1.00 0.00 H +ATOM 900 N ALA D 70 1.759 -11.383 5.485 1.00 0.00 N +ATOM 901 CA ALA D 70 0.833 -10.283 5.546 1.00 0.00 C +ATOM 902 C ALA D 70 0.246 -9.858 4.215 1.00 0.00 C +ATOM 903 O ALA D 70 -0.557 -8.939 4.162 1.00 0.00 O +ATOM 904 CB ALA D 70 1.555 -9.129 6.210 1.00 0.00 C +ATOM 905 H ALA D 70 2.695 -11.202 5.783 1.00 0.00 H +ATOM 906 HA ALA D 70 0.008 -10.552 6.190 1.00 0.00 H +ATOM 907 HB1 ALA D 70 1.789 -9.412 7.204 1.00 0.00 H +ATOM 908 HB2 ALA D 70 2.454 -8.847 5.704 1.00 0.00 H +ATOM 909 HB3 ALA D 70 0.893 -8.288 6.232 1.00 0.00 H +ATOM 910 N ALA D 71 0.651 -10.517 3.133 1.00 0.00 N +ATOM 911 CA ALA D 71 0.420 -10.175 1.751 1.00 0.00 C +ATOM 912 C ALA D 71 -0.896 -10.653 1.169 1.00 0.00 C +ATOM 913 O ALA D 71 -1.132 -10.562 -0.022 1.00 0.00 O +ATOM 914 CB ALA D 71 1.620 -10.677 0.973 1.00 0.00 C +ATOM 915 H ALA D 71 1.164 -11.349 3.335 1.00 0.00 H +ATOM 916 HA ALA D 71 0.356 -9.102 1.645 1.00 0.00 H +ATOM 917 HB1 ALA D 71 1.493 -10.384 -0.050 1.00 0.00 H +ATOM 918 HB2 ALA D 71 2.511 -10.220 1.349 1.00 0.00 H +ATOM 919 HB3 ALA D 71 1.734 -11.740 1.028 1.00 0.00 H +ATOM 920 N ALA D 72 -1.845 -11.080 1.994 1.00 0.00 N +ATOM 921 CA ALA D 72 -3.257 -11.003 1.713 1.00 0.00 C +ATOM 922 C ALA D 72 -3.911 -9.957 2.595 1.00 0.00 C +ATOM 923 O ALA D 72 -4.364 -8.936 2.094 1.00 0.00 O +ATOM 924 CB ALA D 72 -3.869 -12.388 1.787 1.00 0.00 C +ATOM 925 H ALA D 72 -1.579 -11.242 2.931 1.00 0.00 H +ATOM 926 HA ALA D 72 -3.400 -10.642 0.706 1.00 0.00 H +ATOM 927 HB1 ALA D 72 -3.547 -12.968 1.097 1.00 0.00 H +ATOM 928 HB2 ALA D 72 -3.700 -12.816 2.645 1.00 0.00 H +ATOM 929 HB3 ALA D 72 -4.837 -12.351 1.713 1.00 0.00 H +ATOM 930 N ALA D 73 -3.838 -10.055 3.915 1.00 0.00 N +ATOM 931 CA ALA D 73 -4.549 -9.299 4.917 1.00 0.00 C +ATOM 932 C ALA D 73 -4.501 -7.797 4.734 1.00 0.00 C +ATOM 933 O ALA D 73 -5.512 -7.116 4.813 1.00 0.00 O +ATOM 934 CB ALA D 73 -3.973 -9.668 6.259 1.00 0.00 C +ATOM 935 H ALA D 73 -3.258 -10.805 4.233 1.00 0.00 H +ATOM 936 HA ALA D 73 -5.581 -9.601 4.890 1.00 0.00 H +ATOM 937 HB1 ALA D 73 -4.065 -10.720 6.418 1.00 0.00 H +ATOM 938 HB2 ALA D 73 -2.932 -9.460 6.276 1.00 0.00 H +ATOM 939 HB3 ALA D 73 -4.489 -9.134 7.031 1.00 0.00 H +ATOM 940 N ALA D 74 -3.313 -7.273 4.453 1.00 0.00 N +ATOM 941 CA ALA D 74 -3.126 -5.844 4.334 1.00 0.00 C +ATOM 942 C ALA D 74 -3.498 -5.335 2.952 1.00 0.00 C +ATOM 943 O ALA D 74 -4.019 -4.241 2.795 1.00 0.00 O +ATOM 944 CB ALA D 74 -1.684 -5.469 4.651 1.00 0.00 C +ATOM 945 H ALA D 74 -2.558 -7.896 4.222 1.00 0.00 H +ATOM 946 HA ALA D 74 -3.765 -5.362 5.069 1.00 0.00 H +ATOM 947 HB1 ALA D 74 -1.223 -5.596 4.448 1.00 0.00 H +ATOM 948 HB2 ALA D 74 -1.398 -4.989 4.578 1.00 0.00 H +ATOM 949 HB3 ALA D 74 -1.350 -5.494 5.121 1.00 0.00 H +ATOM 950 N ILE D 75 -3.278 -6.159 1.931 1.00 0.00 N +ATOM 951 CA ILE D 75 -3.608 -5.881 0.557 1.00 0.00 C +ATOM 952 C ILE D 75 -5.110 -5.914 0.336 1.00 0.00 C +ATOM 953 O ILE D 75 -5.620 -5.092 -0.407 1.00 0.00 O +ATOM 954 CB ILE D 75 -2.976 -6.961 -0.306 1.00 0.00 C +ATOM 955 CG1 ILE D 75 -1.480 -7.150 -0.113 1.00 0.00 C +ATOM 956 CG2 ILE D 75 -3.325 -6.780 -1.771 1.00 0.00 C +ATOM 957 CD1 ILE D 75 -0.675 -5.890 -0.384 1.00 0.00 C +ATOM 958 H ILE D 75 -2.917 -7.066 2.150 1.00 0.00 H +ATOM 959 HA ILE D 75 -3.239 -4.903 0.279 1.00 0.00 H +ATOM 960 HB ILE D 75 -3.471 -7.887 -0.040 1.00 0.00 H +ATOM 961 HG12 ILE D 75 -1.289 -7.487 0.906 1.00 0.00 H +ATOM 962 HG13 ILE D 75 -1.137 -7.928 -0.781 1.00 0.00 H +ATOM 963 HG21 ILE D 75 -2.759 -7.501 -2.334 1.00 0.00 H +ATOM 964 HG22 ILE D 75 -4.377 -6.973 -1.903 1.00 0.00 H +ATOM 965 HG23 ILE D 75 -3.088 -5.771 -2.062 1.00 0.00 H +ATOM 966 HD11 ILE D 75 0.349 -6.109 -0.261 1.00 0.00 H +ATOM 967 HD12 ILE D 75 -0.834 -5.533 -1.355 1.00 0.00 H +ATOM 968 HD13 ILE D 75 -0.910 -5.140 0.303 1.00 0.00 H +ATOM 969 N LYS D 76 -5.797 -6.854 0.960 1.00 0.00 N +ATOM 970 CA LYS D 76 -7.225 -7.046 0.914 1.00 0.00 C +ATOM 971 C LYS D 76 -8.019 -5.927 1.551 1.00 0.00 C +ATOM 972 O LYS D 76 -9.028 -5.553 1.010 1.00 0.00 O +ATOM 973 CB LYS D 76 -7.523 -8.369 1.600 1.00 0.00 C +ATOM 974 CG LYS D 76 -7.347 -9.560 0.674 1.00 0.00 C +ATOM 975 CD LYS D 76 -8.548 -9.942 -0.084 1.00 0.00 C +ATOM 976 CE LYS D 76 -8.430 -11.203 -0.859 1.00 0.00 C +ATOM 977 NZ LYS D 76 -7.673 -11.042 -2.022 1.00 0.00 N +ATOM 978 H LYS D 76 -5.273 -7.463 1.547 1.00 0.00 H +ATOM 979 HA LYS D 76 -7.540 -7.023 -0.121 1.00 0.00 H +ATOM 980 HB2 LYS D 76 -6.870 -8.484 2.464 1.00 0.00 H +ATOM 981 HB3 LYS D 76 -8.542 -8.348 1.970 1.00 0.00 H +ATOM 982 HG2 LYS D 76 -6.535 -9.347 -0.022 1.00 0.00 H +ATOM 983 HG3 LYS D 76 -7.087 -10.408 1.227 1.00 0.00 H +ATOM 984 HD2 LYS D 76 -9.368 -10.056 0.625 1.00 0.00 H +ATOM 985 HD3 LYS D 76 -8.836 -9.189 -0.712 1.00 0.00 H +ATOM 986 HE2 LYS D 76 -7.994 -11.979 -0.230 1.00 0.00 H +ATOM 987 HE3 LYS D 76 -9.378 -11.535 -1.186 1.00 0.00 H +ATOM 988 HZ1 LYS D 76 -7.727 -11.838 -2.499 1.00 0.00 H +ATOM 989 HZ2 LYS D 76 -8.000 -10.368 -2.587 1.00 0.00 H +ATOM 990 HZ3 LYS D 76 -6.735 -10.857 -1.885 1.00 0.00 H +ATOM 991 N ALA D 77 -7.515 -5.356 2.636 1.00 0.00 N +ATOM 992 CA ALA D 77 -7.867 -4.026 3.076 1.00 0.00 C +ATOM 993 C ALA D 77 -7.659 -2.980 2.000 1.00 0.00 C +ATOM 994 O ALA D 77 -8.621 -2.393 1.519 1.00 0.00 O +ATOM 995 CB ALA D 77 -7.116 -3.739 4.361 1.00 0.00 C +ATOM 996 H ALA D 77 -6.699 -5.798 2.970 1.00 0.00 H +ATOM 997 HA ALA D 77 -8.917 -4.008 3.327 1.00 0.00 H +ATOM 998 HB1 ALA D 77 -7.326 -4.365 5.112 1.00 0.00 H +ATOM 999 HB2 ALA D 77 -6.127 -3.738 4.251 1.00 0.00 H +ATOM 1000 HB3 ALA D 77 -7.377 -2.862 4.746 1.00 0.00 H +ATOM 1001 N ILE D 78 -6.419 -2.764 1.572 1.00 0.00 N +ATOM 1002 CA ILE D 78 -6.057 -1.603 0.792 1.00 0.00 C +ATOM 1003 C ILE D 78 -6.701 -1.643 -0.581 1.00 0.00 C +ATOM 1004 O ILE D 78 -7.313 -0.659 -0.973 1.00 0.00 O +ATOM 1005 CB ILE D 78 -4.559 -1.337 0.775 1.00 0.00 C +ATOM 1006 CG1 ILE D 78 -4.193 0.047 1.273 1.00 0.00 C +ATOM 1007 CG2 ILE D 78 -3.821 -1.694 -0.499 1.00 0.00 C +ATOM 1008 CD1 ILE D 78 -4.664 1.205 0.423 1.00 0.00 C +ATOM 1009 H ILE D 78 -5.709 -3.445 1.755 1.00 0.00 H +ATOM 1010 HA ILE D 78 -6.550 -0.742 1.231 1.00 0.00 H +ATOM 1011 HB ILE D 78 -4.126 -1.973 1.525 1.00 0.00 H +ATOM 1012 HG12 ILE D 78 -4.620 0.167 2.269 1.00 0.00 H +ATOM 1013 HG13 ILE D 78 -3.121 0.116 1.405 1.00 0.00 H +ATOM 1014 HG21 ILE D 78 -2.773 -1.497 -0.373 1.00 0.00 H +ATOM 1015 HG22 ILE D 78 -3.964 -2.732 -0.757 1.00 0.00 H +ATOM 1016 HG23 ILE D 78 -4.173 -1.090 -1.309 1.00 0.00 H +ATOM 1017 HD11 ILE D 78 -4.257 2.114 0.797 1.00 0.00 H +ATOM 1018 HD12 ILE D 78 -4.314 1.079 -0.581 1.00 0.00 H +ATOM 1019 HD13 ILE D 78 -5.728 1.304 0.442 1.00 0.00 H +ATOM 1020 N ALA D 79 -6.733 -2.770 -1.293 1.00 0.00 N +ATOM 1021 CA ALA D 79 -7.430 -2.861 -2.553 1.00 0.00 C +ATOM 1022 C ALA D 79 -8.921 -2.593 -2.534 1.00 0.00 C +ATOM 1023 O ALA D 79 -9.492 -2.159 -3.512 1.00 0.00 O +ATOM 1024 CB ALA D 79 -7.108 -4.220 -3.157 1.00 0.00 C +ATOM 1025 H ALA D 79 -6.305 -3.574 -0.871 1.00 0.00 H +ATOM 1026 HA ALA D 79 -7.017 -2.098 -3.202 1.00 0.00 H +ATOM 1027 HB1 ALA D 79 -6.056 -4.372 -3.135 1.00 0.00 H +ATOM 1028 HB2 ALA D 79 -7.651 -4.985 -2.649 1.00 0.00 H +ATOM 1029 HB3 ALA D 79 -7.419 -4.200 -4.176 1.00 0.00 H +ATOM 1030 N ALA D 80 -9.550 -2.796 -1.390 1.00 0.00 N +ATOM 1031 CA ALA D 80 -10.949 -2.524 -1.153 1.00 0.00 C +ATOM 1032 C ALA D 80 -11.143 -1.084 -0.722 1.00 0.00 C +ATOM 1033 O ALA D 80 -12.056 -0.413 -1.190 1.00 0.00 O +ATOM 1034 CB ALA D 80 -11.444 -3.486 -0.097 1.00 0.00 C +ATOM 1035 H ALA D 80 -8.946 -3.048 -0.633 1.00 0.00 H +ATOM 1036 HA ALA D 80 -11.497 -2.695 -2.071 1.00 0.00 H +ATOM 1037 HB1 ALA D 80 -11.280 -4.497 -0.402 1.00 0.00 H +ATOM 1038 HB2 ALA D 80 -10.991 -3.283 0.858 1.00 0.00 H +ATOM 1039 HB3 ALA D 80 -12.509 -3.359 -0.025 1.00 0.00 H +ATOM 1040 N ILE D 81 -10.224 -0.546 0.073 1.00 0.00 N +ATOM 1041 CA ILE D 81 -10.139 0.809 0.561 1.00 0.00 C +ATOM 1042 C ILE D 81 -9.786 1.759 -0.569 1.00 0.00 C +ATOM 1043 O ILE D 81 -10.318 2.861 -0.609 1.00 0.00 O +ATOM 1044 CB ILE D 81 -9.191 0.884 1.746 1.00 0.00 C +ATOM 1045 CG1 ILE D 81 -9.708 0.124 2.952 1.00 0.00 C +ATOM 1046 CG2 ILE D 81 -8.927 2.334 2.121 1.00 0.00 C +ATOM 1047 CD1 ILE D 81 -8.657 -0.236 3.983 1.00 0.00 C +ATOM 1048 H ILE D 81 -9.501 -1.171 0.348 1.00 0.00 H +ATOM 1049 HA ILE D 81 -11.105 1.090 0.968 1.00 0.00 H +ATOM 1050 HB ILE D 81 -8.250 0.440 1.460 1.00 0.00 H +ATOM 1051 HG12 ILE D 81 -10.477 0.729 3.432 1.00 0.00 H +ATOM 1052 HG13 ILE D 81 -10.175 -0.794 2.665 1.00 0.00 H +ATOM 1053 HG21 ILE D 81 -9.850 2.857 2.294 1.00 0.00 H +ATOM 1054 HG22 ILE D 81 -8.390 2.394 3.047 1.00 0.00 H +ATOM 1055 HG23 ILE D 81 -8.337 2.873 1.398 1.00 0.00 H +ATOM 1056 HD11 ILE D 81 -7.834 -0.693 3.554 1.00 0.00 H +ATOM 1057 HD12 ILE D 81 -8.353 0.587 4.532 1.00 0.00 H +ATOM 1058 HD13 ILE D 81 -9.066 -0.912 4.659 1.00 0.00 H +ATOM 1059 N ILE D 82 -8.978 1.350 -1.545 1.00 0.00 N +ATOM 1060 CA ILE D 82 -8.744 2.087 -2.766 1.00 0.00 C +ATOM 1061 C ILE D 82 -10.031 2.365 -3.521 1.00 0.00 C +ATOM 1062 O ILE D 82 -10.325 3.496 -3.858 1.00 0.00 O +ATOM 1063 CB ILE D 82 -7.708 1.383 -3.629 1.00 0.00 C +ATOM 1064 CG1 ILE D 82 -6.349 1.551 -2.974 1.00 0.00 C +ATOM 1065 CG2 ILE D 82 -7.665 1.968 -5.033 1.00 0.00 C +ATOM 1066 CD1 ILE D 82 -5.131 0.961 -3.664 1.00 0.00 C +ATOM 1067 H ILE D 82 -8.536 0.467 -1.422 1.00 0.00 H +ATOM 1068 HA ILE D 82 -8.363 3.070 -2.514 1.00 0.00 H +ATOM 1069 HB ILE D 82 -7.968 0.331 -3.628 1.00 0.00 H +ATOM 1070 HG12 ILE D 82 -6.175 2.623 -2.879 1.00 0.00 H +ATOM 1071 HG13 ILE D 82 -6.375 1.180 -1.959 1.00 0.00 H +ATOM 1072 HG21 ILE D 82 -7.491 3.029 -5.004 1.00 0.00 H +ATOM 1073 HG22 ILE D 82 -6.900 1.491 -5.628 1.00 0.00 H +ATOM 1074 HG23 ILE D 82 -8.603 1.827 -5.536 1.00 0.00 H +ATOM 1075 HD11 ILE D 82 -4.928 1.477 -4.583 1.00 0.00 H +ATOM 1076 HD12 ILE D 82 -4.275 1.073 -3.037 1.00 0.00 H +ATOM 1077 HD13 ILE D 82 -5.276 -0.078 -3.805 1.00 0.00 H +ATOM 1078 N LYS D 83 -10.781 1.306 -3.807 1.00 0.00 N +ATOM 1079 CA LYS D 83 -12.060 1.351 -4.468 1.00 0.00 C +ATOM 1080 C LYS D 83 -13.102 2.183 -3.749 1.00 0.00 C +ATOM 1081 O LYS D 83 -13.779 2.958 -4.391 1.00 0.00 O +ATOM 1082 CB LYS D 83 -12.495 -0.092 -4.644 1.00 0.00 C +ATOM 1083 CG LYS D 83 -11.785 -0.779 -5.789 1.00 0.00 C +ATOM 1084 CD LYS D 83 -12.228 -2.191 -5.990 1.00 0.00 C +ATOM 1085 CE LYS D 83 -11.645 -2.851 -7.211 1.00 0.00 C +ATOM 1086 NZ LYS D 83 -12.242 -2.441 -8.416 1.00 0.00 N +ATOM 1087 H LYS D 83 -10.421 0.444 -3.453 1.00 0.00 H +ATOM 1088 HA LYS D 83 -11.956 1.816 -5.441 1.00 0.00 H +ATOM 1089 HB2 LYS D 83 -12.301 -0.641 -3.723 1.00 0.00 H +ATOM 1090 HB3 LYS D 83 -13.558 -0.116 -4.801 1.00 0.00 H +ATOM 1091 HG2 LYS D 83 -11.959 -0.213 -6.704 1.00 0.00 H +ATOM 1092 HG3 LYS D 83 -10.729 -0.785 -5.622 1.00 0.00 H +ATOM 1093 HD2 LYS D 83 -11.962 -2.775 -5.109 1.00 0.00 H +ATOM 1094 HD3 LYS D 83 -13.293 -2.201 -6.068 1.00 0.00 H +ATOM 1095 HE2 LYS D 83 -10.580 -2.622 -7.254 1.00 0.00 H +ATOM 1096 HE3 LYS D 83 -11.714 -3.880 -7.132 1.00 0.00 H +ATOM 1097 HZ1 LYS D 83 -12.422 -2.615 -8.885 1.00 0.00 H +ATOM 1098 HZ2 LYS D 83 -12.572 -2.234 -8.450 1.00 0.00 H +ATOM 1099 HZ3 LYS D 83 -12.124 -2.156 -8.832 1.00 0.00 H +ATOM 1100 N ALA D 84 -13.166 2.078 -2.428 1.00 0.00 N +ATOM 1101 CA ALA D 84 -14.059 2.874 -1.620 1.00 0.00 C +ATOM 1102 C ALA D 84 -13.593 4.298 -1.408 1.00 0.00 C +ATOM 1103 O ALA D 84 -14.390 5.193 -1.346 1.00 0.00 O +ATOM 1104 CB ALA D 84 -14.261 2.163 -0.297 1.00 0.00 C +ATOM 1105 H ALA D 84 -12.532 1.439 -1.994 1.00 0.00 H +ATOM 1106 HA ALA D 84 -14.999 2.900 -2.153 1.00 0.00 H +ATOM 1107 HB1 ALA D 84 -14.850 2.753 0.391 1.00 0.00 H +ATOM 1108 HB2 ALA D 84 -14.757 1.225 -0.456 1.00 0.00 H +ATOM 1109 HB3 ALA D 84 -13.307 1.958 0.157 1.00 0.00 H +ATOM 1110 N GLY D 85 -12.300 4.536 -1.318 1.00 0.00 N +ATOM 1111 CA GLY D 85 -11.638 5.796 -1.064 1.00 0.00 C +ATOM 1112 C GLY D 85 -11.539 6.692 -2.282 1.00 0.00 C +ATOM 1113 O GLY D 85 -11.337 7.879 -2.115 1.00 0.00 O +ATOM 1114 H GLY D 85 -11.718 3.732 -1.346 1.00 0.00 H +ATOM 1115 HA2 GLY D 85 -12.134 6.347 -0.279 1.00 0.00 H +ATOM 1116 HA3 GLY D 85 -10.632 5.586 -0.732 1.00 0.00 H +ATOM 1117 N GLY D 86 -11.675 6.154 -3.486 1.00 0.00 N +ATOM 1118 CA GLY D 86 -11.641 6.891 -4.720 1.00 0.00 C +ATOM 1119 C GLY D 86 -10.333 7.625 -4.956 1.00 0.00 C +ATOM 1120 O GLY D 86 -10.344 8.822 -5.131 1.00 0.00 O +ATOM 1121 H GLY D 86 -11.838 5.175 -3.507 1.00 0.00 H +ATOM 1122 HA2 GLY D 86 -11.754 6.203 -5.537 1.00 0.00 H +ATOM 1123 HA3 GLY D 86 -12.445 7.609 -4.729 1.00 0.00 H +ATOM 1124 N TYR D 87 -9.215 6.930 -4.861 1.00 0.00 N +ATOM 1125 CA TYR D 87 -7.894 7.492 -4.878 1.00 0.00 C +ATOM 1126 C TYR D 87 -7.528 8.237 -6.122 1.00 0.00 C +ATOM 1127 O TYR D 87 -6.611 8.985 -6.138 1.00 0.00 O +ATOM 1128 CB TYR D 87 -6.896 6.389 -4.593 1.00 0.00 C +ATOM 1129 CG TYR D 87 -6.392 6.333 -3.176 1.00 0.00 C +ATOM 1130 CD1 TYR D 87 -5.586 7.297 -2.591 1.00 0.00 C +ATOM 1131 CD2 TYR D 87 -6.736 5.177 -2.492 1.00 0.00 C +ATOM 1132 CE1 TYR D 87 -5.042 7.016 -1.337 1.00 0.00 C +ATOM 1133 CE2 TYR D 87 -6.194 4.884 -1.241 1.00 0.00 C +ATOM 1134 CZ TYR D 87 -5.336 5.821 -0.668 1.00 0.00 C +ATOM 1135 OH TYR D 87 -4.799 5.582 0.560 1.00 0.00 O +ATOM 1136 H TYR D 87 -9.302 5.951 -4.704 1.00 0.00 H +ATOM 1137 HA TYR D 87 -7.805 8.202 -4.085 1.00 0.00 H +ATOM 1138 HB2 TYR D 87 -7.374 5.438 -4.826 1.00 0.00 H +ATOM 1139 HB3 TYR D 87 -6.031 6.448 -5.231 1.00 0.00 H +ATOM 1140 HD1 TYR D 87 -5.302 8.192 -3.089 1.00 0.00 H +ATOM 1141 HD2 TYR D 87 -7.345 4.498 -3.015 1.00 0.00 H +ATOM 1142 HE1 TYR D 87 -4.414 7.750 -0.885 1.00 0.00 H +ATOM 1143 HE2 TYR D 87 -6.448 3.976 -0.737 1.00 0.00 H +ATOM 1144 HH TYR D 87 -5.414 5.845 1.218 1.00 0.00 H +HETATM 1145 N NH2 D 88 -8.168 8.034 -7.215 1.00 0.00 N +HETATM 1146 HN1 NH2 D 88 -7.885 8.548 -8.011 1.00 0.00 H +HETATM 1147 HN2 NH2 D 88 -8.926 7.466 -7.225 1.00 0.00 H +TER 1148 NH2 D 88 +ENDMDL +MODEL 10 +HETATM 1 C ACE A 1 0.875 15.587 1.965 1.00 0.00 C +HETATM 2 O ACE A 1 -0.059 15.935 1.277 1.00 0.00 O +HETATM 3 CH3 ACE A 1 1.703 16.592 2.718 1.00 0.00 C +HETATM 4 H1 ACE A 1 1.978 16.808 2.966 1.00 0.00 H +HETATM 5 H2 ACE A 1 1.905 16.834 2.835 1.00 0.00 H +HETATM 6 H3 ACE A 1 1.828 16.823 2.898 1.00 0.00 H +ATOM 7 N ALA A 2 1.185 14.319 2.164 1.00 0.00 N +ATOM 8 CA ALA A 2 0.644 13.150 1.526 1.00 0.00 C +ATOM 9 C ALA A 2 0.498 13.164 0.022 1.00 0.00 C +ATOM 10 O ALA A 2 -0.202 12.363 -0.570 1.00 0.00 O +ATOM 11 CB ALA A 2 -0.652 12.798 2.216 1.00 0.00 C +ATOM 12 H ALA A 2 2.019 14.151 2.681 1.00 0.00 H +ATOM 13 HA ALA A 2 1.320 12.340 1.737 1.00 0.00 H +ATOM 14 HB1 ALA A 2 -1.379 13.575 2.059 1.00 0.00 H +ATOM 15 HB2 ALA A 2 -1.023 11.878 1.802 1.00 0.00 H +ATOM 16 HB3 ALA A 2 -0.505 12.681 3.279 1.00 0.00 H +ATOM 17 N LYS A 3 1.209 14.025 -0.671 1.00 0.00 N +ATOM 18 CA LYS A 3 1.284 14.098 -2.107 1.00 0.00 C +ATOM 19 C LYS A 3 1.786 12.850 -2.795 1.00 0.00 C +ATOM 20 O LYS A 3 1.512 12.628 -3.964 1.00 0.00 O +ATOM 21 CB LYS A 3 2.182 15.221 -2.561 1.00 0.00 C +ATOM 22 CG LYS A 3 1.856 16.584 -2.053 1.00 0.00 C +ATOM 23 CD LYS A 3 2.740 17.588 -2.641 1.00 0.00 C +ATOM 24 CE LYS A 3 2.613 18.964 -2.119 1.00 0.00 C +ATOM 25 NZ LYS A 3 3.505 19.882 -2.643 1.00 0.00 N +ATOM 26 H LYS A 3 1.805 14.585 -0.113 1.00 0.00 H +ATOM 27 HA LYS A 3 0.298 14.284 -2.473 1.00 0.00 H +ATOM 28 HB2 LYS A 3 3.213 14.989 -2.295 1.00 0.00 H +ATOM 29 HB3 LYS A 3 2.086 15.198 -3.620 1.00 0.00 H +ATOM 30 HG2 LYS A 3 0.817 16.819 -2.282 1.00 0.00 H +ATOM 31 HG3 LYS A 3 1.970 16.657 -1.023 1.00 0.00 H +ATOM 32 HD2 LYS A 3 3.768 17.264 -2.477 1.00 0.00 H +ATOM 33 HD3 LYS A 3 2.610 17.591 -3.645 1.00 0.00 H +ATOM 34 HE2 LYS A 3 1.601 19.318 -2.314 1.00 0.00 H +ATOM 35 HE3 LYS A 3 2.725 18.930 -1.112 1.00 0.00 H +ATOM 36 HZ1 LYS A 3 3.447 20.766 -2.239 1.00 0.00 H +ATOM 37 HZ2 LYS A 3 4.354 19.590 -2.530 1.00 0.00 H +ATOM 38 HZ3 LYS A 3 3.348 19.994 -3.541 1.00 0.00 H +ATOM 39 N ALA A 4 2.502 12.011 -2.054 1.00 0.00 N +ATOM 40 CA ALA A 4 2.934 10.689 -2.404 1.00 0.00 C +ATOM 41 C ALA A 4 1.813 9.741 -2.779 1.00 0.00 C +ATOM 42 O ALA A 4 2.077 8.638 -3.235 1.00 0.00 O +ATOM 43 CB ALA A 4 3.710 10.156 -1.222 1.00 0.00 C +ATOM 44 H ALA A 4 2.775 12.377 -1.167 1.00 0.00 H +ATOM 45 HA ALA A 4 3.589 10.775 -3.248 1.00 0.00 H +ATOM 46 HB1 ALA A 4 4.561 10.795 -1.075 1.00 0.00 H +ATOM 47 HB2 ALA A 4 3.143 10.156 -0.311 1.00 0.00 H +ATOM 48 HB3 ALA A 4 4.047 9.155 -1.404 1.00 0.00 H +ATOM 49 N ALA A 5 0.569 10.171 -2.600 1.00 0.00 N +ATOM 50 CA ALA A 5 -0.665 9.456 -2.826 1.00 0.00 C +ATOM 51 C ALA A 5 -0.792 8.878 -4.225 1.00 0.00 C +ATOM 52 O ALA A 5 -0.306 7.787 -4.493 1.00 0.00 O +ATOM 53 CB ALA A 5 -1.854 10.254 -2.312 1.00 0.00 C +ATOM 54 H ALA A 5 0.493 11.124 -2.293 1.00 0.00 H +ATOM 55 HA ALA A 5 -0.622 8.564 -2.210 1.00 0.00 H +ATOM 56 HB1 ALA A 5 -2.761 9.693 -2.474 1.00 0.00 H +ATOM 57 HB2 ALA A 5 -1.753 10.424 -1.255 1.00 0.00 H +ATOM 58 HB3 ALA A 5 -1.891 11.188 -2.836 1.00 0.00 H +ATOM 59 N ALA A 6 -1.336 9.620 -5.186 1.00 0.00 N +ATOM 60 CA ALA A 6 -1.503 9.140 -6.536 1.00 0.00 C +ATOM 61 C ALA A 6 -0.230 9.239 -7.356 1.00 0.00 C +ATOM 62 O ALA A 6 -0.246 9.503 -8.543 1.00 0.00 O +ATOM 63 CB ALA A 6 -2.698 9.832 -7.170 1.00 0.00 C +ATOM 64 H ALA A 6 -1.563 10.562 -4.942 1.00 0.00 H +ATOM 65 HA ALA A 6 -1.749 8.094 -6.425 1.00 0.00 H +ATOM 66 HB1 ALA A 6 -3.531 9.807 -6.489 1.00 0.00 H +ATOM 67 HB2 ALA A 6 -2.448 10.838 -7.416 1.00 0.00 H +ATOM 68 HB3 ALA A 6 -2.967 9.336 -8.087 1.00 0.00 H +ATOM 69 N ALA A 7 0.905 9.005 -6.722 1.00 0.00 N +ATOM 70 CA ALA A 7 2.251 8.806 -7.209 1.00 0.00 C +ATOM 71 C ALA A 7 2.751 7.411 -6.884 1.00 0.00 C +ATOM 72 O ALA A 7 3.338 6.785 -7.745 1.00 0.00 O +ATOM 73 CB ALA A 7 3.171 9.852 -6.600 1.00 0.00 C +ATOM 74 H ALA A 7 0.721 8.738 -5.775 1.00 0.00 H +ATOM 75 HA ALA A 7 2.275 8.922 -8.286 1.00 0.00 H +ATOM 76 HB1 ALA A 7 3.260 9.725 -5.544 1.00 0.00 H +ATOM 77 HB2 ALA A 7 4.140 9.749 -7.042 1.00 0.00 H +ATOM 78 HB3 ALA A 7 2.797 10.837 -6.789 1.00 0.00 H +ATOM 79 N ALA A 8 2.444 6.878 -5.714 1.00 0.00 N +ATOM 80 CA ALA A 8 2.800 5.550 -5.272 1.00 0.00 C +ATOM 81 C ALA A 8 1.626 4.600 -5.406 1.00 0.00 C +ATOM 82 O ALA A 8 1.793 3.505 -5.902 1.00 0.00 O +ATOM 83 CB ALA A 8 3.246 5.623 -3.823 1.00 0.00 C +ATOM 84 H ALA A 8 1.925 7.435 -5.062 1.00 0.00 H +ATOM 85 HA ALA A 8 3.617 5.159 -5.862 1.00 0.00 H +ATOM 86 HB1 ALA A 8 2.874 5.988 -3.296 1.00 0.00 H +ATOM 87 HB2 ALA A 8 3.882 5.894 -3.656 1.00 0.00 H +ATOM 88 HB3 ALA A 8 3.322 5.010 -3.450 1.00 0.00 H +ATOM 89 N ILE A 9 0.431 5.004 -4.988 1.00 0.00 N +ATOM 90 CA ILE A 9 -0.779 4.218 -5.075 1.00 0.00 C +ATOM 91 C ILE A 9 -1.108 3.879 -6.519 1.00 0.00 C +ATOM 92 O ILE A 9 -1.614 2.797 -6.770 1.00 0.00 O +ATOM 93 CB ILE A 9 -1.963 4.928 -4.438 1.00 0.00 C +ATOM 94 CG1 ILE A 9 -1.717 5.356 -3.004 1.00 0.00 C +ATOM 95 CG2 ILE A 9 -3.269 4.151 -4.511 1.00 0.00 C +ATOM 96 CD1 ILE A 9 -1.444 4.266 -2.046 1.00 0.00 C +ATOM 97 H ILE A 9 0.353 5.932 -4.617 1.00 0.00 H +ATOM 98 HA ILE A 9 -0.624 3.294 -4.529 1.00 0.00 H +ATOM 99 HB ILE A 9 -2.110 5.801 -5.063 1.00 0.00 H +ATOM 100 HG12 ILE A 9 -0.881 6.054 -2.989 1.00 0.00 H +ATOM 101 HG13 ILE A 9 -2.567 5.866 -2.639 1.00 0.00 H +ATOM 102 HG21 ILE A 9 -3.626 4.125 -5.498 1.00 0.00 H +ATOM 103 HG22 ILE A 9 -3.130 3.152 -4.189 1.00 0.00 H +ATOM 104 HG23 ILE A 9 -3.991 4.615 -3.908 1.00 0.00 H +ATOM 105 HD11 ILE A 9 -1.302 4.671 -1.082 1.00 0.00 H +ATOM 106 HD12 ILE A 9 -2.205 3.612 -2.049 1.00 0.00 H +ATOM 107 HD13 ILE A 9 -0.605 3.790 -2.331 1.00 0.00 H +ATOM 108 N LYS A 10 -0.799 4.754 -7.469 1.00 0.00 N +ATOM 109 CA LYS A 10 -1.030 4.499 -8.873 1.00 0.00 C +ATOM 110 C LYS A 10 -0.332 3.234 -9.345 1.00 0.00 C +ATOM 111 O LYS A 10 -0.958 2.293 -9.816 1.00 0.00 O +ATOM 112 CB LYS A 10 -0.641 5.722 -9.690 1.00 0.00 C +ATOM 113 CG LYS A 10 0.738 6.352 -9.617 1.00 0.00 C +ATOM 114 CD LYS A 10 0.894 7.317 -10.775 1.00 0.00 C +ATOM 115 CE LYS A 10 2.278 7.858 -10.903 1.00 0.00 C +ATOM 116 NZ LYS A 10 2.556 8.138 -12.142 1.00 0.00 N +ATOM 117 H LYS A 10 -0.404 5.616 -7.163 1.00 0.00 H +ATOM 118 HA LYS A 10 -2.087 4.268 -8.964 1.00 0.00 H +ATOM 119 HB2 LYS A 10 -0.829 5.477 -10.735 1.00 0.00 H +ATOM 120 HB3 LYS A 10 -1.306 6.527 -9.409 1.00 0.00 H +ATOM 121 HG2 LYS A 10 0.869 6.867 -8.666 1.00 0.00 H +ATOM 122 HG3 LYS A 10 1.517 5.607 -9.696 1.00 0.00 H +ATOM 123 HD2 LYS A 10 0.615 6.807 -11.697 1.00 0.00 H +ATOM 124 HD3 LYS A 10 0.266 8.160 -10.687 1.00 0.00 H +ATOM 125 HE2 LYS A 10 2.381 8.753 -10.289 1.00 0.00 H +ATOM 126 HE3 LYS A 10 2.933 7.202 -10.574 1.00 0.00 H +ATOM 127 HZ1 LYS A 10 2.227 8.281 -12.793 1.00 0.00 H +ATOM 128 HZ2 LYS A 10 2.823 8.518 -12.209 1.00 0.00 H +ATOM 129 HZ3 LYS A 10 2.815 7.837 -12.337 1.00 0.00 H +ATOM 130 N ALA A 11 0.979 3.256 -9.120 1.00 0.00 N +ATOM 131 CA ALA A 11 1.878 2.140 -9.265 1.00 0.00 C +ATOM 132 C ALA A 11 1.386 0.926 -8.499 1.00 0.00 C +ATOM 133 O ALA A 11 1.277 -0.138 -9.090 1.00 0.00 O +ATOM 134 CB ALA A 11 3.300 2.524 -8.907 1.00 0.00 C +ATOM 135 H ALA A 11 1.309 4.166 -8.851 1.00 0.00 H +ATOM 136 HA ALA A 11 1.860 1.852 -10.309 1.00 0.00 H +ATOM 137 HB1 ALA A 11 3.978 1.728 -9.157 1.00 0.00 H +ATOM 138 HB2 ALA A 11 3.608 3.390 -9.470 1.00 0.00 H +ATOM 139 HB3 ALA A 11 3.396 2.767 -7.865 1.00 0.00 H +ATOM 140 N ILE A 12 0.995 1.076 -7.236 1.00 0.00 N +ATOM 141 CA ILE A 12 0.609 -0.014 -6.370 1.00 0.00 C +ATOM 142 C ILE A 12 -0.687 -0.651 -6.836 1.00 0.00 C +ATOM 143 O ILE A 12 -0.710 -1.861 -6.978 1.00 0.00 O +ATOM 144 CB ILE A 12 0.638 0.347 -4.895 1.00 0.00 C +ATOM 145 CG1 ILE A 12 1.638 -0.517 -4.165 1.00 0.00 C +ATOM 146 CG2 ILE A 12 -0.684 0.302 -4.163 1.00 0.00 C +ATOM 147 CD1 ILE A 12 1.358 -2.001 -4.090 1.00 0.00 C +ATOM 148 H ILE A 12 0.920 2.009 -6.878 1.00 0.00 H +ATOM 149 HA ILE A 12 1.326 -0.806 -6.552 1.00 0.00 H +ATOM 150 HB ILE A 12 1.036 1.340 -4.780 1.00 0.00 H +ATOM 151 HG12 ILE A 12 2.601 -0.386 -4.657 1.00 0.00 H +ATOM 152 HG13 ILE A 12 1.772 -0.165 -3.154 1.00 0.00 H +ATOM 153 HG21 ILE A 12 -1.108 -0.680 -4.208 1.00 0.00 H +ATOM 154 HG22 ILE A 12 -0.568 0.560 -3.131 1.00 0.00 H +ATOM 155 HG23 ILE A 12 -1.351 0.996 -4.628 1.00 0.00 H +ATOM 156 HD11 ILE A 12 1.373 -2.422 -5.074 1.00 0.00 H +ATOM 157 HD12 ILE A 12 2.098 -2.498 -3.507 1.00 0.00 H +ATOM 158 HD13 ILE A 12 0.410 -2.195 -3.652 1.00 0.00 H +ATOM 159 N ALA A 13 -1.713 0.088 -7.251 1.00 0.00 N +ATOM 160 CA ALA A 13 -2.917 -0.528 -7.754 1.00 0.00 C +ATOM 161 C ALA A 13 -2.729 -1.271 -9.062 1.00 0.00 C +ATOM 162 O ALA A 13 -3.504 -2.155 -9.374 1.00 0.00 O +ATOM 163 CB ALA A 13 -3.981 0.557 -7.798 1.00 0.00 C +ATOM 164 H ALA A 13 -1.599 1.080 -7.176 1.00 0.00 H +ATOM 165 HA ALA A 13 -3.216 -1.276 -7.032 1.00 0.00 H +ATOM 166 HB1 ALA A 13 -4.082 0.970 -6.818 1.00 0.00 H +ATOM 167 HB2 ALA A 13 -3.658 1.365 -8.418 1.00 0.00 H +ATOM 168 HB3 ALA A 13 -4.912 0.152 -8.086 1.00 0.00 H +ATOM 169 N ALA A 14 -1.663 -0.991 -9.800 1.00 0.00 N +ATOM 170 CA ALA A 14 -1.234 -1.750 -10.952 1.00 0.00 C +ATOM 171 C ALA A 14 -0.391 -2.949 -10.573 1.00 0.00 C +ATOM 172 O ALA A 14 -0.585 -4.035 -11.089 1.00 0.00 O +ATOM 173 CB ALA A 14 -0.551 -0.799 -11.910 1.00 0.00 C +ATOM 174 H ALA A 14 -1.046 -0.321 -9.399 1.00 0.00 H +ATOM 175 HA ALA A 14 -2.136 -2.109 -11.429 1.00 0.00 H +ATOM 176 HB1 ALA A 14 0.334 -0.383 -11.490 1.00 0.00 H +ATOM 177 HB2 ALA A 14 -0.254 -1.324 -12.799 1.00 0.00 H +ATOM 178 HB3 ALA A 14 -1.233 -0.015 -12.169 1.00 0.00 H +ATOM 179 N ILE A 15 0.543 -2.773 -9.643 1.00 0.00 N +ATOM 180 CA ILE A 15 1.470 -3.765 -9.143 1.00 0.00 C +ATOM 181 C ILE A 15 0.707 -4.802 -8.335 1.00 0.00 C +ATOM 182 O ILE A 15 1.119 -5.951 -8.328 1.00 0.00 O +ATOM 183 CB ILE A 15 2.563 -3.078 -8.337 1.00 0.00 C +ATOM 184 CG1 ILE A 15 3.531 -2.322 -9.228 1.00 0.00 C +ATOM 185 CG2 ILE A 15 3.353 -4.056 -7.483 1.00 0.00 C +ATOM 186 CD1 ILE A 15 4.293 -1.243 -8.482 1.00 0.00 C +ATOM 187 H ILE A 15 0.562 -1.854 -9.263 1.00 0.00 H +ATOM 188 HA ILE A 15 1.934 -4.293 -9.966 1.00 0.00 H +ATOM 189 HB ILE A 15 2.089 -2.385 -7.662 1.00 0.00 H +ATOM 190 HG12 ILE A 15 4.234 -3.023 -9.677 1.00 0.00 H +ATOM 191 HG13 ILE A 15 2.980 -1.847 -10.030 1.00 0.00 H +ATOM 192 HG21 ILE A 15 3.808 -4.816 -8.085 1.00 0.00 H +ATOM 193 HG22 ILE A 15 4.126 -3.501 -6.991 1.00 0.00 H +ATOM 194 HG23 ILE A 15 2.782 -4.527 -6.707 1.00 0.00 H +ATOM 195 HD11 ILE A 15 4.427 -0.654 -8.718 1.00 0.00 H +ATOM 196 HD12 ILE A 15 4.896 -1.331 -8.263 1.00 0.00 H +ATOM 197 HD13 ILE A 15 4.086 -0.984 -7.925 1.00 0.00 H +ATOM 198 N ILE A 16 -0.419 -4.481 -7.707 1.00 0.00 N +ATOM 199 CA ILE A 16 -1.296 -5.454 -7.093 1.00 0.00 C +ATOM 200 C ILE A 16 -1.743 -6.491 -8.105 1.00 0.00 C +ATOM 201 O ILE A 16 -1.594 -7.682 -7.888 1.00 0.00 O +ATOM 202 CB ILE A 16 -2.466 -4.741 -6.434 1.00 0.00 C +ATOM 203 CG1 ILE A 16 -1.971 -4.062 -5.172 1.00 0.00 C +ATOM 204 CG2 ILE A 16 -3.581 -5.707 -6.094 1.00 0.00 C +ATOM 205 CD1 ILE A 16 -3.004 -3.285 -4.386 1.00 0.00 C +ATOM 206 H ILE A 16 -0.679 -3.513 -7.699 1.00 0.00 H +ATOM 207 HA ILE A 16 -0.711 -5.992 -6.354 1.00 0.00 H +ATOM 208 HB ILE A 16 -2.801 -3.937 -7.079 1.00 0.00 H +ATOM 209 HG12 ILE A 16 -1.572 -4.836 -4.516 1.00 0.00 H +ATOM 210 HG13 ILE A 16 -1.133 -3.435 -5.407 1.00 0.00 H +ATOM 211 HG21 ILE A 16 -4.406 -5.212 -5.654 1.00 0.00 H +ATOM 212 HG22 ILE A 16 -3.946 -6.192 -6.949 1.00 0.00 H +ATOM 213 HG23 ILE A 16 -3.245 -6.436 -5.423 1.00 0.00 H +ATOM 214 HD11 ILE A 16 -2.568 -2.779 -3.552 1.00 0.00 H +ATOM 215 HD12 ILE A 16 -3.488 -2.559 -4.995 1.00 0.00 H +ATOM 216 HD13 ILE A 16 -3.706 -3.955 -3.964 1.00 0.00 H +ATOM 217 N LYS A 17 -2.271 -6.013 -9.230 1.00 0.00 N +ATOM 218 CA LYS A 17 -2.708 -6.800 -10.357 1.00 0.00 C +ATOM 219 C LYS A 17 -1.581 -7.531 -11.057 1.00 0.00 C +ATOM 220 O LYS A 17 -1.731 -8.688 -11.396 1.00 0.00 O +ATOM 221 CB LYS A 17 -3.454 -5.900 -11.328 1.00 0.00 C +ATOM 222 CG LYS A 17 -4.905 -5.775 -10.914 1.00 0.00 C +ATOM 223 CD LYS A 17 -5.708 -4.915 -11.853 1.00 0.00 C +ATOM 224 CE LYS A 17 -7.166 -5.019 -11.589 1.00 0.00 C +ATOM 225 NZ LYS A 17 -7.794 -4.302 -11.708 1.00 0.00 N +ATOM 226 H LYS A 17 -2.338 -5.025 -9.326 1.00 0.00 H +ATOM 227 HA LYS A 17 -3.377 -7.574 -10.007 1.00 0.00 H +ATOM 228 HB2 LYS A 17 -2.984 -4.917 -11.375 1.00 0.00 H +ATOM 229 HB3 LYS A 17 -3.416 -6.345 -12.315 1.00 0.00 H +ATOM 230 HG2 LYS A 17 -5.345 -6.771 -10.872 1.00 0.00 H +ATOM 231 HG3 LYS A 17 -5.006 -5.359 -9.944 1.00 0.00 H +ATOM 232 HD2 LYS A 17 -5.389 -3.876 -11.774 1.00 0.00 H +ATOM 233 HD3 LYS A 17 -5.516 -5.251 -12.831 1.00 0.00 H +ATOM 234 HE2 LYS A 17 -7.529 -5.830 -12.220 1.00 0.00 H +ATOM 235 HE3 LYS A 17 -7.334 -5.193 -10.970 1.00 0.00 H +ATOM 236 HZ1 LYS A 17 -7.603 -3.943 -11.392 1.00 0.00 H +ATOM 237 HZ2 LYS A 17 -7.537 -4.139 -12.194 1.00 0.00 H +ATOM 238 HZ3 LYS A 17 -8.739 -4.338 -11.618 1.00 0.00 H +ATOM 239 N ALA A 18 -0.451 -6.872 -11.280 1.00 0.00 N +ATOM 240 CA ALA A 18 0.642 -7.378 -12.073 1.00 0.00 C +ATOM 241 C ALA A 18 1.582 -8.252 -11.283 1.00 0.00 C +ATOM 242 O ALA A 18 2.150 -9.180 -11.808 1.00 0.00 O +ATOM 243 CB ALA A 18 1.349 -6.215 -12.720 1.00 0.00 C +ATOM 244 H ALA A 18 -0.437 -5.909 -11.028 1.00 0.00 H +ATOM 245 HA ALA A 18 0.240 -7.983 -12.870 1.00 0.00 H +ATOM 246 HB1 ALA A 18 2.162 -6.559 -13.334 1.00 0.00 H +ATOM 247 HB2 ALA A 18 0.673 -5.672 -13.323 1.00 0.00 H +ATOM 248 HB3 ALA A 18 1.793 -5.589 -11.993 1.00 0.00 H +ATOM 249 N GLY A 19 1.744 -7.980 -10.000 1.00 0.00 N +ATOM 250 CA GLY A 19 2.401 -8.765 -8.994 1.00 0.00 C +ATOM 251 C GLY A 19 1.615 -10.019 -8.687 1.00 0.00 C +ATOM 252 O GLY A 19 2.177 -11.093 -8.730 1.00 0.00 O +ATOM 253 H GLY A 19 1.275 -7.164 -9.674 1.00 0.00 H +ATOM 254 HA2 GLY A 19 3.369 -9.049 -9.384 1.00 0.00 H +ATOM 255 HA3 GLY A 19 2.564 -8.206 -8.093 1.00 0.00 H +ATOM 256 N GLY A 20 0.313 -9.913 -8.468 1.00 0.00 N +ATOM 257 CA GLY A 20 -0.609 -10.992 -8.297 1.00 0.00 C +ATOM 258 C GLY A 20 -1.027 -11.271 -6.888 1.00 0.00 C +ATOM 259 O GLY A 20 -1.187 -12.411 -6.537 1.00 0.00 O +ATOM 260 H GLY A 20 -0.082 -9.016 -8.441 1.00 0.00 H +ATOM 261 HA2 GLY A 20 -1.476 -10.767 -8.851 1.00 0.00 H +ATOM 262 HA3 GLY A 20 -0.208 -11.875 -8.692 1.00 0.00 H +ATOM 263 N TYR A 21 -1.189 -10.271 -6.037 1.00 0.00 N +ATOM 264 CA TYR A 21 -1.673 -10.444 -4.696 1.00 0.00 C +ATOM 265 C TYR A 21 -3.012 -11.131 -4.674 1.00 0.00 C +ATOM 266 O TYR A 21 -3.892 -10.845 -5.435 1.00 0.00 O +ATOM 267 CB TYR A 21 -1.729 -9.100 -4.001 1.00 0.00 C +ATOM 268 CG TYR A 21 -0.438 -8.427 -3.624 1.00 0.00 C +ATOM 269 CD1 TYR A 21 0.493 -8.986 -2.753 1.00 0.00 C +ATOM 270 CD2 TYR A 21 -0.274 -7.110 -4.023 1.00 0.00 C +ATOM 271 CE1 TYR A 21 1.579 -8.222 -2.326 1.00 0.00 C +ATOM 272 CE2 TYR A 21 0.805 -6.324 -3.617 1.00 0.00 C +ATOM 273 CZ TYR A 21 1.744 -6.905 -2.754 1.00 0.00 C +ATOM 274 OH TYR A 21 2.836 -6.190 -2.366 1.00 0.00 O +ATOM 275 H TYR A 21 -1.083 -9.329 -6.336 1.00 0.00 H +ATOM 276 HA TYR A 21 -0.971 -11.066 -4.156 1.00 0.00 H +ATOM 277 HB2 TYR A 21 -2.285 -8.422 -4.649 1.00 0.00 H +ATOM 278 HB3 TYR A 21 -2.277 -9.173 -3.076 1.00 0.00 H +ATOM 279 HD1 TYR A 21 0.383 -9.977 -2.359 1.00 0.00 H +ATOM 280 HD2 TYR A 21 -1.062 -6.706 -4.631 1.00 0.00 H +ATOM 281 HE1 TYR A 21 2.303 -8.626 -1.646 1.00 0.00 H +ATOM 282 HE2 TYR A 21 0.850 -5.307 -3.945 1.00 0.00 H +ATOM 283 HH TYR A 21 3.551 -6.465 -2.911 1.00 0.00 H +HETATM 284 N NH2 A 22 -3.211 -12.009 -3.736 1.00 0.00 N +HETATM 285 HN1 NH2 A 22 -4.076 -12.455 -3.733 1.00 0.00 H +HETATM 286 HN2 NH2 A 22 -2.474 -12.251 -3.120 1.00 0.00 H +TER 287 NH2 A 22 +HETATM 288 C ACE B 23 1.919 -13.647 -5.381 1.00 0.00 C +HETATM 289 O ACE B 23 2.287 -12.513 -5.551 1.00 0.00 O +HETATM 290 CH3 ACE B 23 1.427 -14.462 -6.532 1.00 0.00 C +HETATM 291 H1 ACE B 23 1.157 -14.619 -6.676 1.00 0.00 H +HETATM 292 H2 ACE B 23 1.340 -14.611 -6.949 1.00 0.00 H +HETATM 293 H3 ACE B 23 1.424 -14.810 -6.778 1.00 0.00 H +ATOM 294 N ALA B 24 1.915 -14.208 -4.188 1.00 0.00 N +ATOM 295 CA ALA B 24 2.276 -13.577 -2.949 1.00 0.00 C +ATOM 296 C ALA B 24 3.635 -12.929 -2.883 1.00 0.00 C +ATOM 297 O ALA B 24 3.820 -11.998 -2.132 1.00 0.00 O +ATOM 298 CB ALA B 24 2.127 -14.573 -1.861 1.00 0.00 C +ATOM 299 H ALA B 24 1.564 -15.109 -4.121 1.00 0.00 H +ATOM 300 HA ALA B 24 1.561 -12.806 -2.790 1.00 0.00 H +ATOM 301 HB1 ALA B 24 2.883 -15.302 -1.906 1.00 0.00 H +ATOM 302 HB2 ALA B 24 2.184 -14.080 -0.943 1.00 0.00 H +ATOM 303 HB3 ALA B 24 1.184 -15.048 -1.915 1.00 0.00 H +ATOM 304 N LYS B 25 4.586 -13.333 -3.700 1.00 0.00 N +ATOM 305 CA LYS B 25 5.868 -12.703 -3.851 1.00 0.00 C +ATOM 306 C LYS B 25 5.848 -11.269 -4.350 1.00 0.00 C +ATOM 307 O LYS B 25 6.827 -10.578 -4.159 1.00 0.00 O +ATOM 308 CB LYS B 25 6.766 -13.468 -4.775 1.00 0.00 C +ATOM 309 CG LYS B 25 7.124 -14.828 -4.286 1.00 0.00 C +ATOM 310 CD LYS B 25 8.108 -15.520 -5.191 1.00 0.00 C +ATOM 311 CE LYS B 25 7.802 -16.371 -6.055 1.00 0.00 C +ATOM 312 NZ LYS B 25 8.753 -17.081 -6.856 1.00 0.00 N +ATOM 313 H LYS B 25 4.368 -14.101 -4.298 1.00 0.00 H +ATOM 314 HA LYS B 25 6.334 -12.678 -2.881 1.00 0.00 H +ATOM 315 HB2 LYS B 25 6.287 -13.551 -5.751 1.00 0.00 H +ATOM 316 HB3 LYS B 25 7.681 -12.922 -4.904 1.00 0.00 H +ATOM 317 HG2 LYS B 25 7.551 -14.755 -3.285 1.00 0.00 H +ATOM 318 HG3 LYS B 25 6.214 -15.385 -4.196 1.00 0.00 H +ATOM 319 HD2 LYS B 25 8.635 -14.725 -5.720 1.00 0.00 H +ATOM 320 HD3 LYS B 25 8.679 -15.946 -4.778 1.00 0.00 H +ATOM 321 HE2 LYS B 25 7.209 -17.133 -5.550 1.00 0.00 H +ATOM 322 HE3 LYS B 25 7.285 -15.916 -6.502 1.00 0.00 H +ATOM 323 HZ1 LYS B 25 9.132 -17.168 -7.000 1.00 0.00 H +ATOM 324 HZ2 LYS B 25 8.885 -17.345 -6.918 1.00 0.00 H +ATOM 325 HZ3 LYS B 25 8.982 -17.191 -7.266 1.00 0.00 H +ATOM 326 N ALA B 26 4.708 -10.782 -4.819 1.00 0.00 N +ATOM 327 CA ALA B 26 4.370 -9.388 -4.967 1.00 0.00 C +ATOM 328 C ALA B 26 4.670 -8.544 -3.746 1.00 0.00 C +ATOM 329 O ALA B 26 4.763 -7.333 -3.843 1.00 0.00 O +ATOM 330 CB ALA B 26 2.896 -9.289 -5.330 1.00 0.00 C +ATOM 331 H ALA B 26 3.989 -11.457 -4.957 1.00 0.00 H +ATOM 332 HA ALA B 26 4.933 -8.958 -5.774 1.00 0.00 H +ATOM 333 HB1 ALA B 26 2.754 -9.818 -6.258 1.00 0.00 H +ATOM 334 HB2 ALA B 26 2.244 -9.718 -4.594 1.00 0.00 H +ATOM 335 HB3 ALA B 26 2.602 -8.266 -5.469 1.00 0.00 H +ATOM 336 N ALA B 27 4.862 -9.168 -2.589 1.00 0.00 N +ATOM 337 CA ALA B 27 5.021 -8.590 -1.281 1.00 0.00 C +ATOM 338 C ALA B 27 6.256 -7.718 -1.143 1.00 0.00 C +ATOM 339 O ALA B 27 6.178 -6.541 -1.465 1.00 0.00 O +ATOM 340 CB ALA B 27 4.937 -9.713 -0.263 1.00 0.00 C +ATOM 341 H ALA B 27 4.884 -10.165 -2.646 1.00 0.00 H +ATOM 342 HA ALA B 27 4.192 -7.918 -1.107 1.00 0.00 H +ATOM 343 HB1 ALA B 27 5.110 -9.344 0.723 1.00 0.00 H +ATOM 344 HB2 ALA B 27 3.950 -10.131 -0.299 1.00 0.00 H +ATOM 345 HB3 ALA B 27 5.647 -10.499 -0.456 1.00 0.00 H +ATOM 346 N ALA B 28 7.394 -8.283 -0.750 1.00 0.00 N +ATOM 347 CA ALA B 28 8.619 -7.532 -0.619 1.00 0.00 C +ATOM 348 C ALA B 28 9.307 -7.345 -1.954 1.00 0.00 C +ATOM 349 O ALA B 28 10.510 -7.291 -2.041 1.00 0.00 O +ATOM 350 CB ALA B 28 9.473 -8.217 0.421 1.00 0.00 C +ATOM 351 H ALA B 28 7.400 -9.268 -0.614 1.00 0.00 H +ATOM 352 HA ALA B 28 8.310 -6.564 -0.236 1.00 0.00 H +ATOM 353 HB1 ALA B 28 10.314 -7.622 0.672 1.00 0.00 H +ATOM 354 HB2 ALA B 28 8.891 -8.408 1.297 1.00 0.00 H +ATOM 355 HB3 ALA B 28 9.812 -9.155 0.068 1.00 0.00 H +ATOM 356 N ALA B 29 8.513 -7.183 -2.996 1.00 0.00 N +ATOM 357 CA ALA B 29 8.840 -6.614 -4.284 1.00 0.00 C +ATOM 358 C ALA B 29 8.180 -5.267 -4.500 1.00 0.00 C +ATOM 359 O ALA B 29 8.768 -4.420 -5.126 1.00 0.00 O +ATOM 360 CB ALA B 29 8.396 -7.601 -5.349 1.00 0.00 C +ATOM 361 H ALA B 29 7.556 -7.237 -2.734 1.00 0.00 H +ATOM 362 HA ALA B 29 9.907 -6.452 -4.359 1.00 0.00 H +ATOM 363 HB1 ALA B 29 7.340 -7.761 -5.318 1.00 0.00 H +ATOM 364 HB2 ALA B 29 8.671 -7.245 -6.318 1.00 0.00 H +ATOM 365 HB3 ALA B 29 8.900 -8.519 -5.159 1.00 0.00 H +ATOM 366 N ALA B 30 6.970 -5.069 -3.996 1.00 0.00 N +ATOM 367 CA ALA B 30 6.297 -3.788 -4.004 1.00 0.00 C +ATOM 368 C ALA B 30 6.468 -3.046 -2.693 1.00 0.00 C +ATOM 369 O ALA B 30 6.948 -1.927 -2.626 1.00 0.00 O +ATOM 370 CB ALA B 30 4.837 -3.986 -4.355 1.00 0.00 C +ATOM 371 H ALA B 30 6.517 -5.808 -3.501 1.00 0.00 H +ATOM 372 HA ALA B 30 6.738 -3.149 -4.760 1.00 0.00 H +ATOM 373 HB1 ALA B 30 4.325 -4.434 -3.522 1.00 0.00 H +ATOM 374 HB2 ALA B 30 4.395 -3.031 -4.599 1.00 0.00 H +ATOM 375 HB3 ALA B 30 4.757 -4.663 -5.179 1.00 0.00 H +ATOM 376 N ILE B 31 6.101 -3.701 -1.599 1.00 0.00 N +ATOM 377 CA ILE B 31 6.115 -3.198 -0.245 1.00 0.00 C +ATOM 378 C ILE B 31 7.468 -2.645 0.165 1.00 0.00 C +ATOM 379 O ILE B 31 7.529 -1.672 0.894 1.00 0.00 O +ATOM 380 CB ILE B 31 5.648 -4.240 0.759 1.00 0.00 C +ATOM 381 CG1 ILE B 31 4.290 -4.865 0.484 1.00 0.00 C +ATOM 382 CG2 ILE B 31 5.676 -3.682 2.171 1.00 0.00 C +ATOM 383 CD1 ILE B 31 3.204 -3.881 0.245 1.00 0.00 C +ATOM 384 H ILE B 31 5.776 -4.638 -1.712 1.00 0.00 H +ATOM 385 HA ILE B 31 5.412 -2.374 -0.189 1.00 0.00 H +ATOM 386 HB ILE B 31 6.415 -5.006 0.747 1.00 0.00 H +ATOM 387 HG12 ILE B 31 4.377 -5.509 -0.390 1.00 0.00 H +ATOM 388 HG13 ILE B 31 4.005 -5.485 1.281 1.00 0.00 H +ATOM 389 HG21 ILE B 31 5.217 -4.408 2.829 1.00 0.00 H +ATOM 390 HG22 ILE B 31 6.698 -3.541 2.497 1.00 0.00 H +ATOM 391 HG23 ILE B 31 5.164 -2.734 2.171 1.00 0.00 H +ATOM 392 HD11 ILE B 31 3.406 -3.391 -0.620 1.00 0.00 H +ATOM 393 HD12 ILE B 31 2.283 -4.366 0.138 1.00 0.00 H +ATOM 394 HD13 ILE B 31 3.159 -3.222 1.026 1.00 0.00 H +ATOM 395 N LYS B 32 8.550 -3.238 -0.334 1.00 0.00 N +ATOM 396 CA LYS B 32 9.906 -2.778 -0.135 1.00 0.00 C +ATOM 397 C LYS B 32 10.123 -1.314 -0.478 1.00 0.00 C +ATOM 398 O LYS B 32 10.472 -0.476 0.343 1.00 0.00 O +ATOM 399 CB LYS B 32 10.884 -3.707 -0.841 1.00 0.00 C +ATOM 400 CG LYS B 32 10.799 -3.961 -2.330 1.00 0.00 C +ATOM 401 CD LYS B 32 12.014 -4.667 -2.884 1.00 0.00 C +ATOM 402 CE LYS B 32 12.820 -4.219 -3.547 1.00 0.00 C +ATOM 403 NZ LYS B 32 13.929 -4.882 -4.155 1.00 0.00 N +ATOM 404 H LYS B 32 8.342 -3.997 -0.956 1.00 0.00 H +ATOM 405 HA LYS B 32 10.057 -2.786 0.936 1.00 0.00 H +ATOM 406 HB2 LYS B 32 11.892 -3.352 -0.626 1.00 0.00 H +ATOM 407 HB3 LYS B 32 10.746 -4.663 -0.368 1.00 0.00 H +ATOM 408 HG2 LYS B 32 9.912 -4.563 -2.528 1.00 0.00 H +ATOM 409 HG3 LYS B 32 10.689 -3.057 -2.913 1.00 0.00 H +ATOM 410 HD2 LYS B 32 12.529 -5.071 -2.012 1.00 0.00 H +ATOM 411 HD3 LYS B 32 11.935 -5.203 -3.335 1.00 0.00 H +ATOM 412 HE2 LYS B 32 12.290 -3.757 -4.380 1.00 0.00 H +ATOM 413 HE3 LYS B 32 12.937 -3.709 -3.094 1.00 0.00 H +ATOM 414 HZ1 LYS B 32 13.972 -5.465 -4.160 1.00 0.00 H +ATOM 415 HZ2 LYS B 32 14.162 -4.920 -4.756 1.00 0.00 H +ATOM 416 HZ3 LYS B 32 14.442 -4.819 -3.991 1.00 0.00 H +ATOM 417 N ALA B 33 9.875 -1.045 -1.757 1.00 0.00 N +ATOM 418 CA ALA B 33 9.824 0.280 -2.333 1.00 0.00 C +ATOM 419 C ALA B 33 8.789 1.132 -1.621 1.00 0.00 C +ATOM 420 O ALA B 33 9.103 2.241 -1.222 1.00 0.00 O +ATOM 421 CB ALA B 33 9.581 0.198 -3.828 1.00 0.00 C +ATOM 422 H ALA B 33 9.675 -1.869 -2.290 1.00 0.00 H +ATOM 423 HA ALA B 33 10.776 0.774 -2.199 1.00 0.00 H +ATOM 424 HB1 ALA B 33 9.486 0.910 -4.227 1.00 0.00 H +ATOM 425 HB2 ALA B 33 8.925 -0.176 -4.050 1.00 0.00 H +ATOM 426 HB3 ALA B 33 10.164 -0.177 -4.242 1.00 0.00 H +ATOM 427 N ILE B 34 7.591 0.618 -1.356 1.00 0.00 N +ATOM 428 CA ILE B 34 6.490 1.376 -0.821 1.00 0.00 C +ATOM 429 C ILE B 34 6.778 1.798 0.604 1.00 0.00 C +ATOM 430 O ILE B 34 6.565 2.963 0.902 1.00 0.00 O +ATOM 431 CB ILE B 34 5.156 0.683 -1.024 1.00 0.00 C +ATOM 432 CG1 ILE B 34 4.770 0.618 -2.488 1.00 0.00 C +ATOM 433 CG2 ILE B 34 3.993 1.239 -0.225 1.00 0.00 C +ATOM 434 CD1 ILE B 34 4.338 1.885 -3.187 1.00 0.00 C +ATOM 435 H ILE B 34 7.514 -0.367 -1.537 1.00 0.00 H +ATOM 436 HA ILE B 34 6.437 2.317 -1.356 1.00 0.00 H +ATOM 437 HB ILE B 34 5.309 -0.339 -0.693 1.00 0.00 H +ATOM 438 HG12 ILE B 34 5.620 0.212 -3.036 1.00 0.00 H +ATOM 439 HG13 ILE B 34 3.973 -0.088 -2.577 1.00 0.00 H +ATOM 440 HG21 ILE B 34 3.073 0.809 -0.555 1.00 0.00 H +ATOM 441 HG22 ILE B 34 4.100 0.994 0.812 1.00 0.00 H +ATOM 442 HG23 ILE B 34 3.918 2.298 -0.323 1.00 0.00 H +ATOM 443 HD11 ILE B 34 3.461 2.228 -2.777 1.00 0.00 H +ATOM 444 HD12 ILE B 34 5.076 2.593 -3.062 1.00 0.00 H +ATOM 445 HD13 ILE B 34 4.160 1.750 -4.200 1.00 0.00 H +ATOM 446 N ALA B 35 7.303 0.951 1.482 1.00 0.00 N +ATOM 447 CA ALA B 35 7.580 1.388 2.832 1.00 0.00 C +ATOM 448 C ALA B 35 8.681 2.420 2.946 1.00 0.00 C +ATOM 449 O ALA B 35 8.737 3.147 3.909 1.00 0.00 O +ATOM 450 CB ALA B 35 7.872 0.157 3.664 1.00 0.00 C +ATOM 451 H ALA B 35 7.524 0.037 1.132 1.00 0.00 H +ATOM 452 HA ALA B 35 6.690 1.848 3.232 1.00 0.00 H +ATOM 453 HB1 ALA B 35 7.039 -0.497 3.644 1.00 0.00 H +ATOM 454 HB2 ALA B 35 8.732 -0.362 3.319 1.00 0.00 H +ATOM 455 HB3 ALA B 35 8.039 0.490 4.668 1.00 0.00 H +ATOM 456 N ALA B 36 9.504 2.553 1.914 1.00 0.00 N +ATOM 457 CA ALA B 36 10.558 3.530 1.774 1.00 0.00 C +ATOM 458 C ALA B 36 10.091 4.800 1.093 1.00 0.00 C +ATOM 459 O ALA B 36 10.405 5.908 1.482 1.00 0.00 O +ATOM 460 CB ALA B 36 11.730 2.863 1.081 1.00 0.00 C +ATOM 461 H ALA B 36 9.235 1.990 1.155 1.00 0.00 H +ATOM 462 HA ALA B 36 10.905 3.847 2.745 1.00 0.00 H +ATOM 463 HB1 ALA B 36 12.591 3.464 1.083 1.00 0.00 H +ATOM 464 HB2 ALA B 36 11.966 1.976 1.558 1.00 0.00 H +ATOM 465 HB3 ALA B 36 11.507 2.642 0.086 1.00 0.00 H +ATOM 466 N ILE B 37 9.207 4.643 0.115 1.00 0.00 N +ATOM 467 CA ILE B 37 8.479 5.684 -0.570 1.00 0.00 C +ATOM 468 C ILE B 37 7.542 6.400 0.386 1.00 0.00 C +ATOM 469 O ILE B 37 7.393 7.607 0.304 1.00 0.00 O +ATOM 470 CB ILE B 37 7.767 5.099 -1.778 1.00 0.00 C +ATOM 471 CG1 ILE B 37 8.732 4.858 -2.925 1.00 0.00 C +ATOM 472 CG2 ILE B 37 6.544 5.867 -2.251 1.00 0.00 C +ATOM 473 CD1 ILE B 37 8.251 3.883 -3.983 1.00 0.00 C +ATOM 474 H ILE B 37 8.993 3.696 -0.116 1.00 0.00 H +ATOM 475 HA ILE B 37 9.180 6.427 -0.936 1.00 0.00 H +ATOM 476 HB ILE B 37 7.390 4.125 -1.490 1.00 0.00 H +ATOM 477 HG12 ILE B 37 8.975 5.812 -3.392 1.00 0.00 H +ATOM 478 HG13 ILE B 37 9.639 4.412 -2.543 1.00 0.00 H +ATOM 479 HG21 ILE B 37 6.081 5.386 -3.099 1.00 0.00 H +ATOM 480 HG22 ILE B 37 5.813 5.885 -1.461 1.00 0.00 H +ATOM 481 HG23 ILE B 37 6.817 6.884 -2.479 1.00 0.00 H +ATOM 482 HD11 ILE B 37 7.930 2.961 -3.588 1.00 0.00 H +ATOM 483 HD12 ILE B 37 7.459 4.305 -4.541 1.00 0.00 H +ATOM 484 HD13 ILE B 37 9.045 3.661 -4.653 1.00 0.00 H +ATOM 485 N ILE B 38 6.926 5.668 1.309 1.00 0.00 N +ATOM 486 CA ILE B 38 6.085 6.236 2.332 1.00 0.00 C +ATOM 487 C ILE B 38 6.849 7.169 3.248 1.00 0.00 C +ATOM 488 O ILE B 38 6.478 8.325 3.406 1.00 0.00 O +ATOM 489 CB ILE B 38 5.326 5.150 3.077 1.00 0.00 C +ATOM 490 CG1 ILE B 38 4.240 4.676 2.123 1.00 0.00 C +ATOM 491 CG2 ILE B 38 4.729 5.669 4.374 1.00 0.00 C +ATOM 492 CD1 ILE B 38 3.241 3.695 2.695 1.00 0.00 C +ATOM 493 H ILE B 38 7.014 4.680 1.245 1.00 0.00 H +ATOM 494 HA ILE B 38 5.353 6.856 1.826 1.00 0.00 H +ATOM 495 HB ILE B 38 6.046 4.362 3.268 1.00 0.00 H +ATOM 496 HG12 ILE B 38 3.693 5.551 1.773 1.00 0.00 H +ATOM 497 HG13 ILE B 38 4.704 4.242 1.250 1.00 0.00 H +ATOM 498 HG21 ILE B 38 4.036 6.468 4.148 1.00 0.00 H +ATOM 499 HG22 ILE B 38 4.212 4.885 4.906 1.00 0.00 H +ATOM 500 HG23 ILE B 38 5.494 6.004 5.056 1.00 0.00 H +ATOM 501 HD11 ILE B 38 2.615 3.355 1.892 1.00 0.00 H +ATOM 502 HD12 ILE B 38 3.752 2.884 3.171 1.00 0.00 H +ATOM 503 HD13 ILE B 38 2.629 4.224 3.389 1.00 0.00 H +ATOM 504 N LYS B 39 7.970 6.689 3.774 1.00 0.00 N +ATOM 505 CA LYS B 39 8.899 7.445 4.575 1.00 0.00 C +ATOM 506 C LYS B 39 9.365 8.708 3.887 1.00 0.00 C +ATOM 507 O LYS B 39 9.369 9.742 4.516 1.00 0.00 O +ATOM 508 CB LYS B 39 10.056 6.548 4.968 1.00 0.00 C +ATOM 509 CG LYS B 39 10.975 7.083 6.030 1.00 0.00 C +ATOM 510 CD LYS B 39 10.363 7.307 7.377 1.00 0.00 C +ATOM 511 CE LYS B 39 9.871 6.081 8.021 1.00 0.00 C +ATOM 512 NZ LYS B 39 9.403 6.260 9.329 1.00 0.00 N +ATOM 513 H LYS B 39 8.133 5.715 3.624 1.00 0.00 H +ATOM 514 HA LYS B 39 8.372 7.737 5.475 1.00 0.00 H +ATOM 515 HB2 LYS B 39 9.641 5.605 5.324 1.00 0.00 H +ATOM 516 HB3 LYS B 39 10.656 6.298 4.110 1.00 0.00 H +ATOM 517 HG2 LYS B 39 11.809 6.391 6.143 1.00 0.00 H +ATOM 518 HG3 LYS B 39 11.382 8.012 5.686 1.00 0.00 H +ATOM 519 HD2 LYS B 39 11.123 7.746 8.023 1.00 0.00 H +ATOM 520 HD3 LYS B 39 9.604 8.030 7.332 1.00 0.00 H +ATOM 521 HE2 LYS B 39 9.062 5.668 7.418 1.00 0.00 H +ATOM 522 HE3 LYS B 39 10.623 5.391 8.014 1.00 0.00 H +ATOM 523 HZ1 LYS B 39 9.679 6.277 9.742 1.00 0.00 H +ATOM 524 HZ2 LYS B 39 9.161 6.644 9.537 1.00 0.00 H +ATOM 525 HZ3 LYS B 39 9.050 6.024 9.724 1.00 0.00 H +ATOM 526 N ALA B 40 9.665 8.673 2.602 1.00 0.00 N +ATOM 527 CA ALA B 40 10.020 9.800 1.770 1.00 0.00 C +ATOM 528 C ALA B 40 8.865 10.662 1.294 1.00 0.00 C +ATOM 529 O ALA B 40 9.059 11.751 0.829 1.00 0.00 O +ATOM 530 CB ALA B 40 10.817 9.256 0.607 1.00 0.00 C +ATOM 531 H ALA B 40 9.568 7.779 2.175 1.00 0.00 H +ATOM 532 HA ALA B 40 10.672 10.441 2.340 1.00 0.00 H +ATOM 533 HB1 ALA B 40 11.179 10.072 0.020 1.00 0.00 H +ATOM 534 HB2 ALA B 40 11.664 8.697 0.964 1.00 0.00 H +ATOM 535 HB3 ALA B 40 10.197 8.642 -0.014 1.00 0.00 H +ATOM 536 N GLY B 41 7.647 10.163 1.356 1.00 0.00 N +ATOM 537 CA GLY B 41 6.451 10.652 0.715 1.00 0.00 C +ATOM 538 C GLY B 41 5.629 11.666 1.481 1.00 0.00 C +ATOM 539 O GLY B 41 4.781 12.314 0.905 1.00 0.00 O +ATOM 540 H GLY B 41 7.620 9.240 1.673 1.00 0.00 H +ATOM 541 HA2 GLY B 41 6.690 11.111 -0.230 1.00 0.00 H +ATOM 542 HA3 GLY B 41 5.807 9.812 0.509 1.00 0.00 H +ATOM 543 N GLY B 42 5.832 11.779 2.787 1.00 0.00 N +ATOM 544 CA GLY B 42 5.128 12.722 3.613 1.00 0.00 C +ATOM 545 C GLY B 42 3.717 12.307 3.925 1.00 0.00 C +ATOM 546 O GLY B 42 2.901 13.127 4.297 1.00 0.00 O +ATOM 547 H GLY B 42 6.557 11.242 3.191 1.00 0.00 H +ATOM 548 HA2 GLY B 42 5.684 12.814 4.519 1.00 0.00 H +ATOM 549 HA3 GLY B 42 5.121 13.697 3.162 1.00 0.00 H +ATOM 550 N TYR B 43 3.363 11.040 3.749 1.00 0.00 N +ATOM 551 CA TYR B 43 2.119 10.427 4.101 1.00 0.00 C +ATOM 552 C TYR B 43 1.760 10.487 5.544 1.00 0.00 C +ATOM 553 O TYR B 43 0.652 10.442 5.869 1.00 0.00 O +ATOM 554 CB TYR B 43 2.226 8.996 3.612 1.00 0.00 C +ATOM 555 CG TYR B 43 1.863 8.700 2.182 1.00 0.00 C +ATOM 556 CD1 TYR B 43 0.567 8.809 1.686 1.00 0.00 C +ATOM 557 CD2 TYR B 43 2.863 8.084 1.437 1.00 0.00 C +ATOM 558 CE1 TYR B 43 0.250 8.229 0.462 1.00 0.00 C +ATOM 559 CE2 TYR B 43 2.553 7.471 0.223 1.00 0.00 C +ATOM 560 CZ TYR B 43 1.238 7.541 -0.250 1.00 0.00 C +ATOM 561 OH TYR B 43 0.934 6.928 -1.422 1.00 0.00 O +ATOM 562 H TYR B 43 4.043 10.375 3.446 1.00 0.00 H +ATOM 563 HA TYR B 43 1.317 10.906 3.580 1.00 0.00 H +ATOM 564 HB2 TYR B 43 3.265 8.695 3.744 1.00 0.00 H +ATOM 565 HB3 TYR B 43 1.662 8.335 4.256 1.00 0.00 H +ATOM 566 HD1 TYR B 43 -0.207 9.240 2.271 1.00 0.00 H +ATOM 567 HD2 TYR B 43 3.830 7.963 1.870 1.00 0.00 H +ATOM 568 HE1 TYR B 43 -0.757 8.213 0.118 1.00 0.00 H +ATOM 569 HE2 TYR B 43 3.306 6.931 -0.298 1.00 0.00 H +ATOM 570 HH TYR B 43 1.467 7.304 -2.094 1.00 0.00 H +HETATM 571 N NH2 B 44 2.668 10.611 6.428 1.00 0.00 N +HETATM 572 HN1 NH2 B 44 2.437 10.653 7.361 1.00 0.00 H +HETATM 573 HN2 NH2 B 44 3.552 10.754 6.131 1.00 0.00 H +TER 574 NH2 B 44 +HETATM 575 C ACE C 45 -8.031 13.113 -4.193 1.00 0.00 C +HETATM 576 O ACE C 45 -7.412 13.953 -3.591 1.00 0.00 O +HETATM 577 CH3 ACE C 45 -9.206 13.518 -5.030 1.00 0.00 C +HETATM 578 H1 ACE C 45 -9.262 14.033 -5.421 1.00 0.00 H +HETATM 579 H2 ACE C 45 -9.498 13.217 -5.470 1.00 0.00 H +HETATM 580 H3 ACE C 45 -9.764 13.655 -4.844 1.00 0.00 H +ATOM 581 N ALA C 46 -7.744 11.829 -4.141 1.00 0.00 N +ATOM 582 CA ALA C 46 -6.719 11.172 -3.394 1.00 0.00 C +ATOM 583 C ALA C 46 -6.738 11.434 -1.908 1.00 0.00 C +ATOM 584 O ALA C 46 -5.788 11.108 -1.236 1.00 0.00 O +ATOM 585 CB ALA C 46 -5.392 11.444 -4.058 1.00 0.00 C +ATOM 586 H ALA C 46 -8.344 11.251 -4.670 1.00 0.00 H +ATOM 587 HA ALA C 46 -6.891 10.121 -3.494 1.00 0.00 H +ATOM 588 HB1 ALA C 46 -4.826 10.960 -4.074 1.00 0.00 H +ATOM 589 HB2 ALA C 46 -5.033 11.956 -3.831 1.00 0.00 H +ATOM 590 HB3 ALA C 46 -5.298 11.575 -4.757 1.00 0.00 H +ATOM 591 N LYS C 47 -7.801 11.979 -1.341 1.00 0.00 N +ATOM 592 CA LYS C 47 -8.013 12.235 0.062 1.00 0.00 C +ATOM 593 C LYS C 47 -8.008 10.984 0.911 1.00 0.00 C +ATOM 594 O LYS C 47 -7.837 11.083 2.114 1.00 0.00 O +ATOM 595 CB LYS C 47 -9.342 12.924 0.294 1.00 0.00 C +ATOM 596 CG LYS C 47 -9.685 14.070 -0.621 1.00 0.00 C +ATOM 597 CD LYS C 47 -8.794 15.271 -0.522 1.00 0.00 C +ATOM 598 CE LYS C 47 -9.190 16.281 -1.533 1.00 0.00 C +ATOM 599 NZ LYS C 47 -8.432 17.461 -1.436 1.00 0.00 N +ATOM 600 H LYS C 47 -8.557 12.165 -1.953 1.00 0.00 H +ATOM 601 HA LYS C 47 -7.224 12.889 0.400 1.00 0.00 H +ATOM 602 HB2 LYS C 47 -10.130 12.175 0.211 1.00 0.00 H +ATOM 603 HB3 LYS C 47 -9.372 13.298 1.301 1.00 0.00 H +ATOM 604 HG2 LYS C 47 -9.699 13.718 -1.652 1.00 0.00 H +ATOM 605 HG3 LYS C 47 -10.675 14.384 -0.338 1.00 0.00 H +ATOM 606 HD2 LYS C 47 -8.838 15.696 0.481 1.00 0.00 H +ATOM 607 HD3 LYS C 47 -7.794 14.976 -0.720 1.00 0.00 H +ATOM 608 HE2 LYS C 47 -9.079 15.853 -2.530 1.00 0.00 H +ATOM 609 HE3 LYS C 47 -10.186 16.556 -1.423 1.00 0.00 H +ATOM 610 HZ1 LYS C 47 -8.674 17.960 -0.692 1.00 0.00 H +ATOM 611 HZ2 LYS C 47 -7.534 17.237 -1.394 1.00 0.00 H +ATOM 612 HZ3 LYS C 47 -8.546 18.031 -2.181 1.00 0.00 H +ATOM 613 N ALA C 48 -8.164 9.812 0.313 1.00 0.00 N +ATOM 614 CA ALA C 48 -8.088 8.485 0.865 1.00 0.00 C +ATOM 615 C ALA C 48 -6.770 8.157 1.536 1.00 0.00 C +ATOM 616 O ALA C 48 -6.586 7.069 2.052 1.00 0.00 O +ATOM 617 CB ALA C 48 -8.435 7.523 -0.256 1.00 0.00 C +ATOM 618 H ALA C 48 -8.335 9.902 -0.673 1.00 0.00 H +ATOM 619 HA ALA C 48 -8.859 8.407 1.607 1.00 0.00 H +ATOM 620 HB1 ALA C 48 -9.442 7.700 -0.520 1.00 0.00 H +ATOM 621 HB2 ALA C 48 -7.832 7.619 -1.122 1.00 0.00 H +ATOM 622 HB3 ALA C 48 -8.337 6.518 0.092 1.00 0.00 H +ATOM 623 N ALA C 49 -5.823 9.085 1.477 1.00 0.00 N +ATOM 624 CA ALA C 49 -4.410 8.926 1.722 1.00 0.00 C +ATOM 625 C ALA C 49 -4.060 8.617 3.166 1.00 0.00 C +ATOM 626 O ALA C 49 -3.877 7.458 3.507 1.00 0.00 O +ATOM 627 CB ALA C 49 -3.658 10.087 1.097 1.00 0.00 C +ATOM 628 H ALA C 49 -6.140 9.990 1.199 1.00 0.00 H +ATOM 629 HA ALA C 49 -4.095 8.032 1.193 1.00 0.00 H +ATOM 630 HB1 ALA C 49 -3.971 11.034 1.481 1.00 0.00 H +ATOM 631 HB2 ALA C 49 -2.630 9.949 1.304 1.00 0.00 H +ATOM 632 HB3 ALA C 49 -3.856 10.094 0.043 1.00 0.00 H +ATOM 633 N ALA C 50 -4.017 9.616 4.043 1.00 0.00 N +ATOM 634 CA ALA C 50 -3.681 9.479 5.440 1.00 0.00 C +ATOM 635 C ALA C 50 -4.664 8.699 6.289 1.00 0.00 C +ATOM 636 O ALA C 50 -4.414 8.497 7.466 1.00 0.00 O +ATOM 637 CB ALA C 50 -3.410 10.854 6.013 1.00 0.00 C +ATOM 638 H ALA C 50 -4.213 10.533 3.701 1.00 0.00 H +ATOM 639 HA ALA C 50 -2.762 8.916 5.435 1.00 0.00 H +ATOM 640 HB1 ALA C 50 -2.685 11.317 5.452 1.00 0.00 H +ATOM 641 HB2 ALA C 50 -4.252 11.416 6.042 1.00 0.00 H +ATOM 642 HB3 ALA C 50 -3.038 10.799 6.974 1.00 0.00 H +ATOM 643 N ALA C 51 -5.761 8.200 5.734 1.00 0.00 N +ATOM 644 CA ALA C 51 -6.542 7.122 6.284 1.00 0.00 C +ATOM 645 C ALA C 51 -5.894 5.790 5.956 1.00 0.00 C +ATOM 646 O ALA C 51 -5.495 5.096 6.865 1.00 0.00 O +ATOM 647 CB ALA C 51 -7.979 7.226 5.811 1.00 0.00 C +ATOM 648 H ALA C 51 -5.956 8.459 4.798 1.00 0.00 H +ATOM 649 HA ALA C 51 -6.561 7.201 7.365 1.00 0.00 H +ATOM 650 HB1 ALA C 51 -8.049 7.132 4.746 1.00 0.00 H +ATOM 651 HB2 ALA C 51 -8.555 6.481 6.287 1.00 0.00 H +ATOM 652 HB3 ALA C 51 -8.409 8.161 6.102 1.00 0.00 H +ATOM 653 N ALA C 52 -5.815 5.410 4.695 1.00 0.00 N +ATOM 654 CA ALA C 52 -5.418 4.085 4.286 1.00 0.00 C +ATOM 655 C ALA C 52 -4.000 3.753 4.712 1.00 0.00 C +ATOM 656 O ALA C 52 -3.812 2.776 5.414 1.00 0.00 O +ATOM 657 CB ALA C 52 -5.503 3.899 2.781 1.00 0.00 C +ATOM 658 H ALA C 52 -6.042 6.070 3.985 1.00 0.00 H +ATOM 659 HA ALA C 52 -6.073 3.364 4.751 1.00 0.00 H +ATOM 660 HB1 ALA C 52 -5.425 2.864 2.559 1.00 0.00 H +ATOM 661 HB2 ALA C 52 -6.452 4.247 2.404 1.00 0.00 H +ATOM 662 HB3 ALA C 52 -4.700 4.428 2.321 1.00 0.00 H +ATOM 663 N ILE C 53 -2.993 4.494 4.262 1.00 0.00 N +ATOM 664 CA ILE C 53 -1.611 4.077 4.357 1.00 0.00 C +ATOM 665 C ILE C 53 -1.122 4.092 5.793 1.00 0.00 C +ATOM 666 O ILE C 53 -0.093 3.503 6.089 1.00 0.00 O +ATOM 667 CB ILE C 53 -0.679 4.825 3.413 1.00 0.00 C +ATOM 668 CG1 ILE C 53 0.032 6.018 4.013 1.00 0.00 C +ATOM 669 CG2 ILE C 53 -1.291 5.230 2.088 1.00 0.00 C +ATOM 670 CD1 ILE C 53 -0.882 7.075 4.588 1.00 0.00 C +ATOM 671 H ILE C 53 -3.157 5.365 3.796 1.00 0.00 H +ATOM 672 HA ILE C 53 -1.600 3.059 3.987 1.00 0.00 H +ATOM 673 HB ILE C 53 0.117 4.124 3.200 1.00 0.00 H +ATOM 674 HG12 ILE C 53 0.723 5.681 4.785 1.00 0.00 H +ATOM 675 HG13 ILE C 53 0.593 6.450 3.208 1.00 0.00 H +ATOM 676 HG21 ILE C 53 -1.978 6.043 2.235 1.00 0.00 H +ATOM 677 HG22 ILE C 53 -0.482 5.547 1.453 1.00 0.00 H +ATOM 678 HG23 ILE C 53 -1.784 4.387 1.660 1.00 0.00 H +ATOM 679 HD11 ILE C 53 -1.755 6.628 5.019 1.00 0.00 H +ATOM 680 HD12 ILE C 53 -0.419 7.614 5.339 1.00 0.00 H +ATOM 681 HD13 ILE C 53 -1.185 7.701 3.815 1.00 0.00 H +ATOM 682 N LYS C 54 -1.888 4.729 6.673 1.00 0.00 N +ATOM 683 CA LYS C 54 -1.522 5.139 8.010 1.00 0.00 C +ATOM 684 C LYS C 54 -1.860 4.012 8.968 1.00 0.00 C +ATOM 685 O LYS C 54 -1.023 3.663 9.780 1.00 0.00 O +ATOM 686 CB LYS C 54 -2.306 6.424 8.220 1.00 0.00 C +ATOM 687 CG LYS C 54 -1.795 7.434 9.202 1.00 0.00 C +ATOM 688 CD LYS C 54 -1.973 7.055 10.628 1.00 0.00 C +ATOM 689 CE LYS C 54 -1.713 8.190 11.524 1.00 0.00 C +ATOM 690 NZ LYS C 54 -1.921 7.818 12.892 1.00 0.00 N +ATOM 691 H LYS C 54 -2.737 5.113 6.325 1.00 0.00 H +ATOM 692 HA LYS C 54 -0.454 5.325 8.016 1.00 0.00 H +ATOM 693 HB2 LYS C 54 -2.331 6.930 7.254 1.00 0.00 H +ATOM 694 HB3 LYS C 54 -3.318 6.193 8.398 1.00 0.00 H +ATOM 695 HG2 LYS C 54 -0.738 7.622 9.012 1.00 0.00 H +ATOM 696 HG3 LYS C 54 -2.341 8.341 9.010 1.00 0.00 H +ATOM 697 HD2 LYS C 54 -2.990 6.693 10.782 1.00 0.00 H +ATOM 698 HD3 LYS C 54 -1.326 6.266 10.884 1.00 0.00 H +ATOM 699 HE2 LYS C 54 -0.690 8.540 11.391 1.00 0.00 H +ATOM 700 HE3 LYS C 54 -2.351 8.984 11.256 1.00 0.00 H +ATOM 701 HZ1 LYS C 54 -1.942 8.238 13.352 1.00 0.00 H +ATOM 702 HZ2 LYS C 54 -2.426 7.493 13.135 1.00 0.00 H +ATOM 703 HZ3 LYS C 54 -1.514 7.463 13.203 1.00 0.00 H +ATOM 704 N ALA C 55 -2.990 3.352 8.777 1.00 0.00 N +ATOM 705 CA ALA C 55 -3.253 2.045 9.327 1.00 0.00 C +ATOM 706 C ALA C 55 -2.324 1.008 8.727 1.00 0.00 C +ATOM 707 O ALA C 55 -1.735 0.204 9.432 1.00 0.00 O +ATOM 708 CB ALA C 55 -4.714 1.714 9.141 1.00 0.00 C +ATOM 709 H ALA C 55 -3.544 3.645 7.993 1.00 0.00 H +ATOM 710 HA ALA C 55 -3.056 2.033 10.389 1.00 0.00 H +ATOM 711 HB1 ALA C 55 -5.291 2.348 9.625 1.00 0.00 H +ATOM 712 HB2 ALA C 55 -4.974 1.676 8.167 1.00 0.00 H +ATOM 713 HB3 ALA C 55 -4.946 0.814 9.511 1.00 0.00 H +ATOM 714 N ILE C 56 -2.154 0.985 7.408 1.00 0.00 N +ATOM 715 CA ILE C 56 -1.415 -0.036 6.698 1.00 0.00 C +ATOM 716 C ILE C 56 0.048 -0.031 7.099 1.00 0.00 C +ATOM 717 O ILE C 56 0.568 -1.101 7.379 1.00 0.00 O +ATOM 718 CB ILE C 56 -1.717 0.013 5.210 1.00 0.00 C +ATOM 719 CG1 ILE C 56 -2.853 -0.924 4.871 1.00 0.00 C +ATOM 720 CG2 ILE C 56 -0.551 -0.383 4.329 1.00 0.00 C +ATOM 721 CD1 ILE C 56 -4.202 -0.542 5.348 1.00 0.00 C +ATOM 722 H ILE C 56 -2.497 1.770 6.886 1.00 0.00 H +ATOM 723 HA ILE C 56 -1.739 -1.012 7.047 1.00 0.00 H +ATOM 724 HB ILE C 56 -2.019 1.006 4.919 1.00 0.00 H +ATOM 725 HG12 ILE C 56 -2.885 -1.032 3.787 1.00 0.00 H +ATOM 726 HG13 ILE C 56 -2.696 -1.874 5.270 1.00 0.00 H +ATOM 727 HG21 ILE C 56 -0.247 -1.389 4.530 1.00 0.00 H +ATOM 728 HG22 ILE C 56 -0.856 -0.325 3.297 1.00 0.00 H +ATOM 729 HG23 ILE C 56 0.285 0.273 4.460 1.00 0.00 H +ATOM 730 HD11 ILE C 56 -4.210 -0.501 6.389 1.00 0.00 H +ATOM 731 HD12 ILE C 56 -4.486 0.348 4.925 1.00 0.00 H +ATOM 732 HD13 ILE C 56 -4.922 -1.267 5.042 1.00 0.00 H +ATOM 733 N ALA C 57 0.696 1.113 7.306 1.00 0.00 N +ATOM 734 CA ALA C 57 2.072 1.103 7.734 1.00 0.00 C +ATOM 735 C ALA C 57 2.338 0.453 9.075 1.00 0.00 C +ATOM 736 O ALA C 57 3.428 -0.049 9.318 1.00 0.00 O +ATOM 737 CB ALA C 57 2.574 2.531 7.737 1.00 0.00 C +ATOM 738 H ALA C 57 0.185 1.964 7.186 1.00 0.00 H +ATOM 739 HA ALA C 57 2.659 0.551 7.012 1.00 0.00 H +ATOM 740 HB1 ALA C 57 3.583 2.542 8.082 1.00 0.00 H +ATOM 741 HB2 ALA C 57 2.523 2.947 6.752 1.00 0.00 H +ATOM 742 HB3 ALA C 57 1.978 3.115 8.398 1.00 0.00 H +ATOM 743 N ALA C 58 1.343 0.388 9.953 1.00 0.00 N +ATOM 744 CA ALA C 58 1.394 -0.284 11.231 1.00 0.00 C +ATOM 745 C ALA C 58 1.036 -1.754 11.110 1.00 0.00 C +ATOM 746 O ALA C 58 1.674 -2.621 11.663 1.00 0.00 O +ATOM 747 CB ALA C 58 0.471 0.470 12.169 1.00 0.00 C +ATOM 748 H ALA C 58 0.476 0.718 9.580 1.00 0.00 H +ATOM 749 HA ALA C 58 2.393 -0.235 11.634 1.00 0.00 H +ATOM 750 HB1 ALA C 58 0.537 0.040 13.122 1.00 0.00 H +ATOM 751 HB2 ALA C 58 0.749 1.483 12.263 1.00 0.00 H +ATOM 752 HB3 ALA C 58 -0.528 0.439 11.847 1.00 0.00 H +ATOM 753 N ILE C 59 0.080 -2.081 10.250 1.00 0.00 N +ATOM 754 CA ILE C 59 -0.267 -3.418 9.841 1.00 0.00 C +ATOM 755 C ILE C 59 0.884 -4.085 9.117 1.00 0.00 C +ATOM 756 O ILE C 59 1.079 -5.277 9.267 1.00 0.00 O +ATOM 757 CB ILE C 59 -1.547 -3.344 9.029 1.00 0.00 C +ATOM 758 CG1 ILE C 59 -2.751 -3.003 9.890 1.00 0.00 C +ATOM 759 CG2 ILE C 59 -1.816 -4.600 8.219 1.00 0.00 C +ATOM 760 CD1 ILE C 59 -3.909 -2.381 9.136 1.00 0.00 C +ATOM 761 H ILE C 59 -0.362 -1.296 9.825 1.00 0.00 H +ATOM 762 HA ILE C 59 -0.495 -3.992 10.732 1.00 0.00 H +ATOM 763 HB ILE C 59 -1.392 -2.551 8.308 1.00 0.00 H +ATOM 764 HG12 ILE C 59 -3.093 -3.906 10.396 1.00 0.00 H +ATOM 765 HG13 ILE C 59 -2.454 -2.294 10.638 1.00 0.00 H +ATOM 766 HG21 ILE C 59 -1.072 -4.699 7.443 1.00 0.00 H +ATOM 767 HG22 ILE C 59 -1.820 -5.466 8.839 1.00 0.00 H +ATOM 768 HG23 ILE C 59 -2.759 -4.518 7.709 1.00 0.00 H +ATOM 769 HD11 ILE C 59 -3.580 -1.520 8.608 1.00 0.00 H +ATOM 770 HD12 ILE C 59 -4.309 -3.074 8.456 1.00 0.00 H +ATOM 771 HD13 ILE C 59 -4.672 -2.093 9.825 1.00 0.00 H +ATOM 772 N ILE C 60 1.678 -3.339 8.358 1.00 0.00 N +ATOM 773 CA ILE C 60 2.894 -3.803 7.728 1.00 0.00 C +ATOM 774 C ILE C 60 3.923 -4.281 8.728 1.00 0.00 C +ATOM 775 O ILE C 60 4.456 -5.367 8.581 1.00 0.00 O +ATOM 776 CB ILE C 60 3.451 -2.727 6.812 1.00 0.00 C +ATOM 777 CG1 ILE C 60 2.602 -2.704 5.556 1.00 0.00 C +ATOM 778 CG2 ILE C 60 4.918 -2.858 6.454 1.00 0.00 C +ATOM 779 CD1 ILE C 60 3.055 -1.776 4.445 1.00 0.00 C +ATOM 780 H ILE C 60 1.387 -2.397 8.195 1.00 0.00 H +ATOM 781 HA ILE C 60 2.634 -4.674 7.141 1.00 0.00 H +ATOM 782 HB ILE C 60 3.304 -1.804 7.361 1.00 0.00 H +ATOM 783 HG12 ILE C 60 2.575 -3.717 5.156 1.00 0.00 H +ATOM 784 HG13 ILE C 60 1.589 -2.460 5.810 1.00 0.00 H +ATOM 785 HG21 ILE C 60 5.064 -3.725 5.851 1.00 0.00 H +ATOM 786 HG22 ILE C 60 5.276 -2.020 5.907 1.00 0.00 H +ATOM 787 HG23 ILE C 60 5.522 -2.932 7.318 1.00 0.00 H +ATOM 788 HD11 ILE C 60 2.429 -1.818 3.706 1.00 0.00 H +ATOM 789 HD12 ILE C 60 3.101 -0.855 4.733 1.00 0.00 H +ATOM 790 HD13 ILE C 60 3.937 -2.035 4.095 1.00 0.00 H +ATOM 791 N LYS C 61 4.184 -3.463 9.737 1.00 0.00 N +ATOM 792 CA LYS C 61 5.118 -3.782 10.783 1.00 0.00 C +ATOM 793 C LYS C 61 4.725 -4.968 11.621 1.00 0.00 C +ATOM 794 O LYS C 61 5.560 -5.802 11.889 1.00 0.00 O +ATOM 795 CB LYS C 61 5.292 -2.558 11.636 1.00 0.00 C +ATOM 796 CG LYS C 61 6.425 -1.681 11.238 1.00 0.00 C +ATOM 797 CD LYS C 61 7.771 -2.202 11.618 1.00 0.00 C +ATOM 798 CE LYS C 61 8.808 -1.247 11.302 1.00 0.00 C +ATOM 799 NZ LYS C 61 10.123 -1.751 11.454 1.00 0.00 N +ATOM 800 H LYS C 61 3.716 -2.584 9.701 1.00 0.00 H +ATOM 801 HA LYS C 61 6.072 -4.024 10.364 1.00 0.00 H +ATOM 802 HB2 LYS C 61 4.373 -1.975 11.584 1.00 0.00 H +ATOM 803 HB3 LYS C 61 5.406 -2.821 12.669 1.00 0.00 H +ATOM 804 HG2 LYS C 61 6.390 -1.509 10.162 1.00 0.00 H +ATOM 805 HG3 LYS C 61 6.309 -0.766 11.732 1.00 0.00 H +ATOM 806 HD2 LYS C 61 7.791 -2.415 12.687 1.00 0.00 H +ATOM 807 HD3 LYS C 61 7.933 -3.083 11.151 1.00 0.00 H +ATOM 808 HE2 LYS C 61 8.675 -0.908 10.275 1.00 0.00 H +ATOM 809 HE3 LYS C 61 8.710 -0.461 11.881 1.00 0.00 H +ATOM 810 HZ1 LYS C 61 10.803 -1.130 11.301 1.00 0.00 H +ATOM 811 HZ2 LYS C 61 10.265 -2.078 12.300 1.00 0.00 H +ATOM 812 HZ3 LYS C 61 10.268 -2.443 10.895 1.00 0.00 H +ATOM 813 N ALA C 62 3.449 -5.123 11.929 1.00 0.00 N +ATOM 814 CA ALA C 62 2.843 -6.316 12.454 1.00 0.00 C +ATOM 815 C ALA C 62 2.852 -7.478 11.500 1.00 0.00 C +ATOM 816 O ALA C 62 2.885 -8.604 11.923 1.00 0.00 O +ATOM 817 CB ALA C 62 1.448 -5.970 12.879 1.00 0.00 C +ATOM 818 H ALA C 62 2.883 -4.368 11.602 1.00 0.00 H +ATOM 819 HA ALA C 62 3.371 -6.605 13.335 1.00 0.00 H +ATOM 820 HB1 ALA C 62 1.263 -5.561 12.780 1.00 0.00 H +ATOM 821 HB2 ALA C 62 0.914 -6.224 12.779 1.00 0.00 H +ATOM 822 HB3 ALA C 62 1.099 -5.913 13.418 1.00 0.00 H +ATOM 823 N GLY C 63 2.777 -7.225 10.210 1.00 0.00 N +ATOM 824 CA GLY C 63 2.664 -8.161 9.127 1.00 0.00 C +ATOM 825 C GLY C 63 3.916 -8.921 8.781 1.00 0.00 C +ATOM 826 O GLY C 63 3.877 -9.895 8.121 1.00 0.00 O +ATOM 827 H GLY C 63 2.654 -6.266 10.004 1.00 0.00 H +ATOM 828 HA2 GLY C 63 1.940 -8.901 9.415 1.00 0.00 H +ATOM 829 HA3 GLY C 63 2.302 -7.669 8.246 1.00 0.00 H +ATOM 830 N GLY C 64 5.062 -8.467 9.188 1.00 0.00 N +ATOM 831 CA GLY C 64 6.331 -9.096 8.927 1.00 0.00 C +ATOM 832 C GLY C 64 6.827 -8.977 7.517 1.00 0.00 C +ATOM 833 O GLY C 64 7.629 -9.783 7.081 1.00 0.00 O +ATOM 834 H GLY C 64 5.030 -7.658 9.726 1.00 0.00 H +ATOM 835 HA2 GLY C 64 7.051 -8.602 9.533 1.00 0.00 H +ATOM 836 HA3 GLY C 64 6.325 -10.123 9.205 1.00 0.00 H +ATOM 837 N TYR C 65 6.332 -8.016 6.746 1.00 0.00 N +ATOM 838 CA TYR C 65 6.703 -7.699 5.393 1.00 0.00 C +ATOM 839 C TYR C 65 8.141 -7.334 5.151 1.00 0.00 C +ATOM 840 O TYR C 65 8.603 -7.474 4.041 1.00 0.00 O +ATOM 841 CB TYR C 65 5.815 -6.539 4.976 1.00 0.00 C +ATOM 842 CG TYR C 65 4.497 -6.880 4.336 1.00 0.00 C +ATOM 843 CD1 TYR C 65 4.378 -7.587 3.146 1.00 0.00 C +ATOM 844 CD2 TYR C 65 3.392 -6.276 4.908 1.00 0.00 C +ATOM 845 CE1 TYR C 65 3.133 -7.692 2.526 1.00 0.00 C +ATOM 846 CE2 TYR C 65 2.151 -6.316 4.270 1.00 0.00 C +ATOM 847 CZ TYR C 65 2.041 -6.998 3.055 1.00 0.00 C +ATOM 848 OH TYR C 65 0.826 -7.084 2.464 1.00 0.00 O +ATOM 849 H TYR C 65 5.685 -7.379 7.174 1.00 0.00 H +ATOM 850 HA TYR C 65 6.501 -8.533 4.736 1.00 0.00 H +ATOM 851 HB2 TYR C 65 5.607 -5.958 5.874 1.00 0.00 H +ATOM 852 HB3 TYR C 65 6.309 -5.850 4.300 1.00 0.00 H +ATOM 853 HD1 TYR C 65 5.234 -8.034 2.694 1.00 0.00 H +ATOM 854 HD2 TYR C 65 3.497 -5.759 5.838 1.00 0.00 H +ATOM 855 HE1 TYR C 65 2.998 -8.235 1.621 1.00 0.00 H +ATOM 856 HE2 TYR C 65 1.338 -5.802 4.743 1.00 0.00 H +ATOM 857 HH TYR C 65 0.223 -7.413 3.084 1.00 0.00 H +HETATM 858 N NH2 C 66 8.869 -6.887 6.148 1.00 0.00 N +HETATM 859 HN1 NH2 C 66 9.833 -6.687 5.988 1.00 0.00 H +HETATM 860 HN2 NH2 C 66 8.444 -6.779 7.021 1.00 0.00 H +TER 861 NH2 C 66 +HETATM 862 C ACE D 67 6.780 -13.306 5.621 1.00 0.00 C +HETATM 863 O ACE D 67 6.430 -14.192 4.855 1.00 0.00 O +HETATM 864 CH3 ACE D 67 7.555 -13.661 6.867 1.00 0.00 C +HETATM 865 H1 ACE D 67 7.825 -13.537 7.125 1.00 0.00 H +HETATM 866 H2 ACE D 67 7.579 -13.757 7.293 1.00 0.00 H +HETATM 867 H3 ACE D 67 7.830 -13.903 7.044 1.00 0.00 H +ATOM 868 N ALA D 68 6.467 -12.029 5.447 1.00 0.00 N +ATOM 869 CA ALA D 68 5.676 -11.437 4.404 1.00 0.00 C +ATOM 870 C ALA D 68 4.335 -12.082 4.133 1.00 0.00 C +ATOM 871 O ALA D 68 3.723 -11.784 3.134 1.00 0.00 O +ATOM 872 CB ALA D 68 6.514 -11.292 3.152 1.00 0.00 C +ATOM 873 H ALA D 68 6.855 -11.378 6.098 1.00 0.00 H +ATOM 874 HA ALA D 68 5.434 -10.443 4.729 1.00 0.00 H +ATOM 875 HB1 ALA D 68 7.136 -10.720 3.236 1.00 0.00 H +ATOM 876 HB2 ALA D 68 6.936 -12.013 2.867 1.00 0.00 H +ATOM 877 HB3 ALA D 68 6.087 -11.028 2.472 1.00 0.00 H +ATOM 878 N LYS D 69 3.814 -12.907 5.036 1.00 0.00 N +ATOM 879 CA LYS D 69 2.505 -13.504 4.962 1.00 0.00 C +ATOM 880 C LYS D 69 1.329 -12.550 5.039 1.00 0.00 C +ATOM 881 O LYS D 69 0.252 -12.941 4.632 1.00 0.00 O +ATOM 882 CB LYS D 69 2.363 -14.586 6.014 1.00 0.00 C +ATOM 883 CG LYS D 69 3.432 -15.657 6.048 1.00 0.00 C +ATOM 884 CD LYS D 69 3.564 -16.387 4.740 1.00 0.00 C +ATOM 885 CE LYS D 69 4.588 -17.502 4.773 1.00 0.00 C +ATOM 886 NZ LYS D 69 5.917 -17.042 4.936 1.00 0.00 N +ATOM 887 H LYS D 69 4.350 -13.064 5.865 1.00 0.00 H +ATOM 888 HA LYS D 69 2.393 -13.954 3.985 1.00 0.00 H +ATOM 889 HB2 LYS D 69 2.346 -14.104 6.991 1.00 0.00 H +ATOM 890 HB3 LYS D 69 1.400 -15.034 5.885 1.00 0.00 H +ATOM 891 HG2 LYS D 69 4.388 -15.193 6.289 1.00 0.00 H +ATOM 892 HG3 LYS D 69 3.228 -16.345 6.845 1.00 0.00 H +ATOM 893 HD2 LYS D 69 2.593 -16.802 4.473 1.00 0.00 H +ATOM 894 HD3 LYS D 69 3.838 -15.723 3.952 1.00 0.00 H +ATOM 895 HE2 LYS D 69 4.343 -18.201 5.573 1.00 0.00 H +ATOM 896 HE3 LYS D 69 4.523 -18.012 3.857 1.00 0.00 H +ATOM 897 HZ1 LYS D 69 6.131 -16.743 5.669 1.00 0.00 H +ATOM 898 HZ2 LYS D 69 6.531 -17.630 4.846 1.00 0.00 H +ATOM 899 HZ3 LYS D 69 6.085 -16.464 4.422 1.00 0.00 H +ATOM 900 N ALA D 70 1.542 -11.309 5.463 1.00 0.00 N +ATOM 901 CA ALA D 70 0.594 -10.221 5.423 1.00 0.00 C +ATOM 902 C ALA D 70 0.044 -9.865 4.061 1.00 0.00 C +ATOM 903 O ALA D 70 -0.704 -8.910 3.928 1.00 0.00 O +ATOM 904 CB ALA D 70 1.278 -9.031 6.065 1.00 0.00 C +ATOM 905 H ALA D 70 2.463 -11.128 5.795 1.00 0.00 H +ATOM 906 HA ALA D 70 -0.236 -10.508 6.053 1.00 0.00 H +ATOM 907 HB1 ALA D 70 2.212 -8.797 5.600 1.00 0.00 H +ATOM 908 HB2 ALA D 70 0.650 -8.163 6.057 1.00 0.00 H +ATOM 909 HB3 ALA D 70 1.505 -9.279 7.082 1.00 0.00 H +ATOM 910 N ALA D 71 0.460 -10.591 3.032 1.00 0.00 N +ATOM 911 CA ALA D 71 0.315 -10.283 1.629 1.00 0.00 C +ATOM 912 C ALA D 71 -1.033 -10.626 1.020 1.00 0.00 C +ATOM 913 O ALA D 71 -1.218 -10.400 -0.161 1.00 0.00 O +ATOM 914 CB ALA D 71 1.483 -10.905 0.891 1.00 0.00 C +ATOM 915 H ALA D 71 0.949 -11.415 3.298 1.00 0.00 H +ATOM 916 HA ALA D 71 0.376 -9.207 1.509 1.00 0.00 H +ATOM 917 HB1 ALA D 71 1.462 -11.967 0.996 1.00 0.00 H +ATOM 918 HB2 ALA D 71 1.473 -10.647 -0.143 1.00 0.00 H +ATOM 919 HB3 ALA D 71 2.406 -10.546 1.308 1.00 0.00 H +ATOM 920 N ALA D 72 -1.991 -11.057 1.827 1.00 0.00 N +ATOM 921 CA ALA D 72 -3.384 -10.894 1.515 1.00 0.00 C +ATOM 922 C ALA D 72 -4.007 -9.833 2.398 1.00 0.00 C +ATOM 923 O ALA D 72 -4.501 -8.836 1.902 1.00 0.00 O +ATOM 924 CB ALA D 72 -4.089 -12.235 1.574 1.00 0.00 C +ATOM 925 H ALA D 72 -1.756 -11.332 2.759 1.00 0.00 H +ATOM 926 HA ALA D 72 -3.485 -10.512 0.504 1.00 0.00 H +ATOM 927 HB1 ALA D 72 -3.575 -12.945 1.013 1.00 0.00 H +ATOM 928 HB2 ALA D 72 -4.163 -12.624 2.549 1.00 0.00 H +ATOM 929 HB3 ALA D 72 -5.058 -12.139 1.171 1.00 0.00 H +ATOM 930 N ALA D 73 -3.922 -9.957 3.718 1.00 0.00 N +ATOM 931 CA ALA D 73 -4.652 -9.197 4.704 1.00 0.00 C +ATOM 932 C ALA D 73 -4.465 -7.699 4.583 1.00 0.00 C +ATOM 933 O ALA D 73 -5.393 -6.947 4.716 1.00 0.00 O +ATOM 934 CB ALA D 73 -4.261 -9.693 6.078 1.00 0.00 C +ATOM 935 H ALA D 73 -3.405 -10.765 4.013 1.00 0.00 H +ATOM 936 HA ALA D 73 -5.710 -9.408 4.606 1.00 0.00 H +ATOM 937 HB1 ALA D 73 -4.874 -9.246 6.832 1.00 0.00 H +ATOM 938 HB2 ALA D 73 -4.429 -10.743 6.149 1.00 0.00 H +ATOM 939 HB3 ALA D 73 -3.221 -9.526 6.294 1.00 0.00 H +ATOM 940 N ALA D 74 -3.252 -7.242 4.314 1.00 0.00 N +ATOM 941 CA ALA D 74 -2.963 -5.830 4.244 1.00 0.00 C +ATOM 942 C ALA D 74 -3.371 -5.263 2.902 1.00 0.00 C +ATOM 943 O ALA D 74 -3.907 -4.174 2.779 1.00 0.00 O +ATOM 944 CB ALA D 74 -1.496 -5.578 4.528 1.00 0.00 C +ATOM 945 H ALA D 74 -2.555 -7.902 4.043 1.00 0.00 H +ATOM 946 HA ALA D 74 -3.553 -5.336 5.003 1.00 0.00 H +ATOM 947 HB1 ALA D 74 -1.193 -5.998 5.453 1.00 0.00 H +ATOM 948 HB2 ALA D 74 -0.888 -5.932 3.746 1.00 0.00 H +ATOM 949 HB3 ALA D 74 -1.320 -4.532 4.569 1.00 0.00 H +ATOM 950 N ILE D 75 -3.202 -6.060 1.849 1.00 0.00 N +ATOM 951 CA ILE D 75 -3.630 -5.744 0.504 1.00 0.00 C +ATOM 952 C ILE D 75 -5.138 -5.698 0.348 1.00 0.00 C +ATOM 953 O ILE D 75 -5.676 -4.784 -0.249 1.00 0.00 O +ATOM 954 CB ILE D 75 -3.066 -6.772 -0.466 1.00 0.00 C +ATOM 955 CG1 ILE D 75 -1.572 -7.008 -0.311 1.00 0.00 C +ATOM 956 CG2 ILE D 75 -3.421 -6.325 -1.874 1.00 0.00 C +ATOM 957 CD1 ILE D 75 -0.726 -5.756 -0.396 1.00 0.00 C +ATOM 958 H ILE D 75 -2.825 -6.969 2.015 1.00 0.00 H +ATOM 959 HA ILE D 75 -3.231 -4.764 0.277 1.00 0.00 H +ATOM 960 HB ILE D 75 -3.601 -7.701 -0.294 1.00 0.00 H +ATOM 961 HG12 ILE D 75 -1.393 -7.489 0.651 1.00 0.00 H +ATOM 962 HG13 ILE D 75 -1.229 -7.691 -1.072 1.00 0.00 H +ATOM 963 HG21 ILE D 75 -2.886 -6.942 -2.568 1.00 0.00 H +ATOM 964 HG22 ILE D 75 -4.466 -6.520 -2.051 1.00 0.00 H +ATOM 965 HG23 ILE D 75 -3.199 -5.285 -1.984 1.00 0.00 H +ATOM 966 HD11 ILE D 75 0.319 -5.994 -0.427 1.00 0.00 H +ATOM 967 HD12 ILE D 75 -0.950 -5.206 -1.278 1.00 0.00 H +ATOM 968 HD13 ILE D 75 -0.931 -5.136 0.434 1.00 0.00 H +ATOM 969 N LYS D 76 -5.847 -6.664 0.917 1.00 0.00 N +ATOM 970 CA LYS D 76 -7.282 -6.807 0.837 1.00 0.00 C +ATOM 971 C LYS D 76 -8.012 -5.676 1.531 1.00 0.00 C +ATOM 972 O LYS D 76 -9.080 -5.286 1.092 1.00 0.00 O +ATOM 973 CB LYS D 76 -7.663 -8.140 1.456 1.00 0.00 C +ATOM 974 CG LYS D 76 -7.495 -9.267 0.464 1.00 0.00 C +ATOM 975 CD LYS D 76 -8.071 -10.531 1.011 1.00 0.00 C +ATOM 976 CE LYS D 76 -7.923 -11.716 0.110 1.00 0.00 C +ATOM 977 NZ LYS D 76 -8.573 -11.588 -1.108 1.00 0.00 N +ATOM 978 H LYS D 76 -5.279 -7.344 1.388 1.00 0.00 H +ATOM 979 HA LYS D 76 -7.586 -6.710 -0.197 1.00 0.00 H +ATOM 980 HB2 LYS D 76 -7.062 -8.328 2.345 1.00 0.00 H +ATOM 981 HB3 LYS D 76 -8.704 -8.109 1.748 1.00 0.00 H +ATOM 982 HG2 LYS D 76 -7.992 -9.008 -0.470 1.00 0.00 H +ATOM 983 HG3 LYS D 76 -6.462 -9.424 0.229 1.00 0.00 H +ATOM 984 HD2 LYS D 76 -7.593 -10.752 1.965 1.00 0.00 H +ATOM 985 HD3 LYS D 76 -9.091 -10.384 1.203 1.00 0.00 H +ATOM 986 HE2 LYS D 76 -6.863 -11.902 -0.065 1.00 0.00 H +ATOM 987 HE3 LYS D 76 -8.319 -12.547 0.580 1.00 0.00 H +ATOM 988 HZ1 LYS D 76 -9.250 -11.188 -1.165 1.00 0.00 H +ATOM 989 HZ2 LYS D 76 -8.774 -12.266 -1.417 1.00 0.00 H +ATOM 990 HZ3 LYS D 76 -8.182 -11.227 -1.668 1.00 0.00 H +ATOM 991 N ALA D 77 -7.405 -5.134 2.578 1.00 0.00 N +ATOM 992 CA ALA D 77 -7.727 -3.822 3.092 1.00 0.00 C +ATOM 993 C ALA D 77 -7.553 -2.763 2.021 1.00 0.00 C +ATOM 994 O ALA D 77 -8.510 -2.149 1.566 1.00 0.00 O +ATOM 995 CB ALA D 77 -6.967 -3.604 4.385 1.00 0.00 C +ATOM 996 H ALA D 77 -6.648 -5.640 2.992 1.00 0.00 H +ATOM 997 HA ALA D 77 -8.785 -3.854 3.337 1.00 0.00 H +ATOM 998 HB1 ALA D 77 -7.261 -2.707 4.885 1.00 0.00 H +ATOM 999 HB2 ALA D 77 -7.185 -4.385 5.059 1.00 0.00 H +ATOM 1000 HB3 ALA D 77 -5.932 -3.579 4.229 1.00 0.00 H +ATOM 1001 N ILE D 78 -6.334 -2.547 1.534 1.00 0.00 N +ATOM 1002 CA ILE D 78 -5.989 -1.369 0.772 1.00 0.00 C +ATOM 1003 C ILE D 78 -6.663 -1.385 -0.588 1.00 0.00 C +ATOM 1004 O ILE D 78 -7.235 -0.375 -0.971 1.00 0.00 O +ATOM 1005 CB ILE D 78 -4.500 -1.056 0.793 1.00 0.00 C +ATOM 1006 CG1 ILE D 78 -4.355 0.434 0.988 1.00 0.00 C +ATOM 1007 CG2 ILE D 78 -3.772 -1.585 -0.423 1.00 0.00 C +ATOM 1008 CD1 ILE D 78 -2.946 0.990 0.990 1.00 0.00 C +ATOM 1009 H ILE D 78 -5.618 -3.229 1.717 1.00 0.00 H +ATOM 1010 HA ILE D 78 -6.492 -0.536 1.252 1.00 0.00 H +ATOM 1011 HB ILE D 78 -4.085 -1.544 1.661 1.00 0.00 H +ATOM 1012 HG12 ILE D 78 -4.919 0.944 0.207 1.00 0.00 H +ATOM 1013 HG13 ILE D 78 -4.834 0.642 1.920 1.00 0.00 H +ATOM 1014 HG21 ILE D 78 -4.126 -1.068 -1.295 1.00 0.00 H +ATOM 1015 HG22 ILE D 78 -2.711 -1.415 -0.328 1.00 0.00 H +ATOM 1016 HG23 ILE D 78 -4.005 -2.623 -0.548 1.00 0.00 H +ATOM 1017 HD11 ILE D 78 -3.011 2.014 1.253 1.00 0.00 H +ATOM 1018 HD12 ILE D 78 -2.352 0.490 1.699 1.00 0.00 H +ATOM 1019 HD13 ILE D 78 -2.500 0.946 0.029 1.00 0.00 H +ATOM 1020 N ALA D 79 -6.727 -2.519 -1.282 1.00 0.00 N +ATOM 1021 CA ALA D 79 -7.407 -2.583 -2.553 1.00 0.00 C +ATOM 1022 C ALA D 79 -8.901 -2.332 -2.498 1.00 0.00 C +ATOM 1023 O ALA D 79 -9.500 -1.964 -3.493 1.00 0.00 O +ATOM 1024 CB ALA D 79 -7.130 -3.933 -3.193 1.00 0.00 C +ATOM 1025 H ALA D 79 -6.323 -3.334 -0.852 1.00 0.00 H +ATOM 1026 HA ALA D 79 -6.995 -1.805 -3.184 1.00 0.00 H +ATOM 1027 HB1 ALA D 79 -7.553 -3.935 -4.163 1.00 0.00 H +ATOM 1028 HB2 ALA D 79 -6.091 -4.078 -3.277 1.00 0.00 H +ATOM 1029 HB3 ALA D 79 -7.589 -4.691 -2.608 1.00 0.00 H +ATOM 1030 N ALA D 80 -9.515 -2.532 -1.339 1.00 0.00 N +ATOM 1031 CA ALA D 80 -10.912 -2.266 -1.082 1.00 0.00 C +ATOM 1032 C ALA D 80 -11.134 -0.839 -0.623 1.00 0.00 C +ATOM 1033 O ALA D 80 -12.076 -0.178 -1.038 1.00 0.00 O +ATOM 1034 CB ALA D 80 -11.447 -3.281 -0.086 1.00 0.00 C +ATOM 1035 H ALA D 80 -8.914 -2.743 -0.571 1.00 0.00 H +ATOM 1036 HA ALA D 80 -11.478 -2.350 -2.004 1.00 0.00 H +ATOM 1037 HB1 ALA D 80 -11.300 -4.260 -0.500 1.00 0.00 H +ATOM 1038 HB2 ALA D 80 -10.923 -3.227 0.850 1.00 0.00 H +ATOM 1039 HB3 ALA D 80 -12.472 -3.086 0.128 1.00 0.00 H +ATOM 1040 N ILE D 81 -10.198 -0.323 0.169 1.00 0.00 N +ATOM 1041 CA ILE D 81 -10.131 1.058 0.591 1.00 0.00 C +ATOM 1042 C ILE D 81 -9.873 1.983 -0.583 1.00 0.00 C +ATOM 1043 O ILE D 81 -10.447 3.062 -0.643 1.00 0.00 O +ATOM 1044 CB ILE D 81 -9.138 1.186 1.734 1.00 0.00 C +ATOM 1045 CG1 ILE D 81 -9.632 0.489 2.976 1.00 0.00 C +ATOM 1046 CG2 ILE D 81 -8.813 2.621 2.075 1.00 0.00 C +ATOM 1047 CD1 ILE D 81 -8.534 0.127 3.955 1.00 0.00 C +ATOM 1048 H ILE D 81 -9.451 -0.946 0.417 1.00 0.00 H +ATOM 1049 HA ILE D 81 -11.122 1.293 0.973 1.00 0.00 H +ATOM 1050 HB ILE D 81 -8.217 0.721 1.419 1.00 0.00 H +ATOM 1051 HG12 ILE D 81 -10.370 1.120 3.471 1.00 0.00 H +ATOM 1052 HG13 ILE D 81 -10.108 -0.441 2.713 1.00 0.00 H +ATOM 1053 HG21 ILE D 81 -9.694 3.147 2.369 1.00 0.00 H +ATOM 1054 HG22 ILE D 81 -8.096 2.649 2.875 1.00 0.00 H +ATOM 1055 HG23 ILE D 81 -8.363 3.140 1.251 1.00 0.00 H +ATOM 1056 HD11 ILE D 81 -8.927 -0.399 4.709 1.00 0.00 H +ATOM 1057 HD12 ILE D 81 -7.813 -0.438 3.534 1.00 0.00 H +ATOM 1058 HD13 ILE D 81 -8.081 0.915 4.340 1.00 0.00 H +ATOM 1059 N ILE D 82 -9.054 1.578 -1.547 1.00 0.00 N +ATOM 1060 CA ILE D 82 -8.787 2.273 -2.784 1.00 0.00 C +ATOM 1061 C ILE D 82 -10.050 2.467 -3.601 1.00 0.00 C +ATOM 1062 O ILE D 82 -10.363 3.572 -4.000 1.00 0.00 O +ATOM 1063 CB ILE D 82 -7.717 1.560 -3.597 1.00 0.00 C +ATOM 1064 CG1 ILE D 82 -6.378 1.841 -2.935 1.00 0.00 C +ATOM 1065 CG2 ILE D 82 -7.644 2.046 -5.035 1.00 0.00 C +ATOM 1066 CD1 ILE D 82 -5.175 1.104 -3.494 1.00 0.00 C +ATOM 1067 H ILE D 82 -8.544 0.727 -1.380 1.00 0.00 H +ATOM 1068 HA ILE D 82 -8.459 3.268 -2.530 1.00 0.00 H +ATOM 1069 HB ILE D 82 -7.959 0.502 -3.559 1.00 0.00 H +ATOM 1070 HG12 ILE D 82 -6.184 2.911 -2.999 1.00 0.00 H +ATOM 1071 HG13 ILE D 82 -6.451 1.593 -1.884 1.00 0.00 H +ATOM 1072 HG21 ILE D 82 -7.532 3.102 -5.066 1.00 0.00 H +ATOM 1073 HG22 ILE D 82 -6.818 1.621 -5.570 1.00 0.00 H +ATOM 1074 HG23 ILE D 82 -8.516 1.778 -5.578 1.00 0.00 H +ATOM 1075 HD11 ILE D 82 -4.923 1.517 -4.456 1.00 0.00 H +ATOM 1076 HD12 ILE D 82 -4.359 1.304 -2.818 1.00 0.00 H +ATOM 1077 HD13 ILE D 82 -5.364 0.050 -3.538 1.00 0.00 H +ATOM 1078 N LYS D 83 -10.793 1.386 -3.802 1.00 0.00 N +ATOM 1079 CA LYS D 83 -12.061 1.352 -4.492 1.00 0.00 C +ATOM 1080 C LYS D 83 -13.169 2.166 -3.872 1.00 0.00 C +ATOM 1081 O LYS D 83 -13.969 2.740 -4.566 1.00 0.00 O +ATOM 1082 CB LYS D 83 -12.444 -0.098 -4.650 1.00 0.00 C +ATOM 1083 CG LYS D 83 -11.608 -0.796 -5.702 1.00 0.00 C +ATOM 1084 CD LYS D 83 -11.995 -2.244 -5.821 1.00 0.00 C +ATOM 1085 CE LYS D 83 -11.039 -3.022 -6.696 1.00 0.00 C +ATOM 1086 NZ LYS D 83 -9.849 -3.411 -5.992 1.00 0.00 N +ATOM 1087 H LYS D 83 -10.408 0.550 -3.433 1.00 0.00 H +ATOM 1088 HA LYS D 83 -11.947 1.797 -5.462 1.00 0.00 H +ATOM 1089 HB2 LYS D 83 -12.308 -0.607 -3.696 1.00 0.00 H +ATOM 1090 HB3 LYS D 83 -13.494 -0.183 -4.877 1.00 0.00 H +ATOM 1091 HG2 LYS D 83 -11.742 -0.300 -6.663 1.00 0.00 H +ATOM 1092 HG3 LYS D 83 -10.571 -0.719 -5.456 1.00 0.00 H +ATOM 1093 HD2 LYS D 83 -12.046 -2.699 -4.831 1.00 0.00 H +ATOM 1094 HD3 LYS D 83 -12.967 -2.283 -6.262 1.00 0.00 H +ATOM 1095 HE2 LYS D 83 -11.539 -3.914 -7.075 1.00 0.00 H +ATOM 1096 HE3 LYS D 83 -10.794 -2.436 -7.523 1.00 0.00 H +ATOM 1097 HZ1 LYS D 83 -9.389 -2.651 -5.696 1.00 0.00 H +ATOM 1098 HZ2 LYS D 83 -10.083 -3.924 -5.255 1.00 0.00 H +ATOM 1099 HZ3 LYS D 83 -9.207 -3.916 -6.532 1.00 0.00 H +ATOM 1100 N ALA D 84 -13.142 2.313 -2.567 1.00 0.00 N +ATOM 1101 CA ALA D 84 -13.963 3.216 -1.803 1.00 0.00 C +ATOM 1102 C ALA D 84 -13.452 4.637 -1.732 1.00 0.00 C +ATOM 1103 O ALA D 84 -14.190 5.549 -1.441 1.00 0.00 O +ATOM 1104 CB ALA D 84 -14.197 2.661 -0.419 1.00 0.00 C +ATOM 1105 H ALA D 84 -12.473 1.732 -2.098 1.00 0.00 H +ATOM 1106 HA ALA D 84 -14.919 3.237 -2.313 1.00 0.00 H +ATOM 1107 HB1 ALA D 84 -14.788 3.340 0.153 1.00 0.00 H +ATOM 1108 HB2 ALA D 84 -14.735 1.741 -0.485 1.00 0.00 H +ATOM 1109 HB3 ALA D 84 -13.293 2.544 0.111 1.00 0.00 H +ATOM 1110 N GLY D 85 -12.166 4.835 -1.931 1.00 0.00 N +ATOM 1111 CA GLY D 85 -11.383 5.988 -1.609 1.00 0.00 C +ATOM 1112 C GLY D 85 -11.243 7.008 -2.713 1.00 0.00 C +ATOM 1113 O GLY D 85 -10.989 8.127 -2.441 1.00 0.00 O +ATOM 1114 H GLY D 85 -11.640 4.020 -2.112 1.00 0.00 H +ATOM 1115 HA2 GLY D 85 -11.785 6.479 -0.736 1.00 0.00 H +ATOM 1116 HA3 GLY D 85 -10.392 5.683 -1.329 1.00 0.00 H +ATOM 1117 N GLY D 86 -11.413 6.639 -3.943 1.00 0.00 N +ATOM 1118 CA GLY D 86 -11.267 7.520 -5.069 1.00 0.00 C +ATOM 1119 C GLY D 86 -9.869 8.014 -5.342 1.00 0.00 C +ATOM 1120 O GLY D 86 -9.675 9.146 -5.674 1.00 0.00 O +ATOM 1121 H GLY D 86 -11.660 5.710 -4.093 1.00 0.00 H +ATOM 1122 HA2 GLY D 86 -11.648 7.036 -5.923 1.00 0.00 H +ATOM 1123 HA3 GLY D 86 -11.887 8.362 -4.905 1.00 0.00 H +ATOM 1124 N TYR D 87 -8.857 7.200 -5.151 1.00 0.00 N +ATOM 1125 CA TYR D 87 -7.484 7.504 -5.421 1.00 0.00 C +ATOM 1126 C TYR D 87 -7.157 7.681 -6.883 1.00 0.00 C +ATOM 1127 O TYR D 87 -6.170 8.246 -7.242 1.00 0.00 O +ATOM 1128 CB TYR D 87 -6.665 6.369 -4.836 1.00 0.00 C +ATOM 1129 CG TYR D 87 -6.268 6.469 -3.389 1.00 0.00 C +ATOM 1130 CD1 TYR D 87 -5.311 7.352 -2.902 1.00 0.00 C +ATOM 1131 CD2 TYR D 87 -6.692 5.413 -2.595 1.00 0.00 C +ATOM 1132 CE1 TYR D 87 -4.794 7.166 -1.620 1.00 0.00 C +ATOM 1133 CE2 TYR D 87 -6.163 5.191 -1.322 1.00 0.00 C +ATOM 1134 CZ TYR D 87 -5.203 6.082 -0.838 1.00 0.00 C +ATOM 1135 OH TYR D 87 -4.700 5.911 0.409 1.00 0.00 O +ATOM 1136 H TYR D 87 -9.053 6.274 -4.853 1.00 0.00 H +ATOM 1137 HA TYR D 87 -7.176 8.391 -4.894 1.00 0.00 H +ATOM 1138 HB2 TYR D 87 -7.258 5.461 -4.951 1.00 0.00 H +ATOM 1139 HB3 TYR D 87 -5.761 6.179 -5.388 1.00 0.00 H +ATOM 1140 HD1 TYR D 87 -4.908 8.148 -3.483 1.00 0.00 H +ATOM 1141 HD2 TYR D 87 -7.398 4.730 -3.021 1.00 0.00 H +ATOM 1142 HE1 TYR D 87 -4.050 7.818 -1.231 1.00 0.00 H +ATOM 1143 HE2 TYR D 87 -6.495 4.339 -0.761 1.00 0.00 H +ATOM 1144 HH TYR D 87 -5.386 6.005 1.049 1.00 0.00 H +HETATM 1145 N NH2 D 88 -7.965 7.255 -7.780 1.00 0.00 N +HETATM 1146 HN1 NH2 D 88 -7.779 7.439 -8.738 1.00 0.00 H +HETATM 1147 HN2 NH2 D 88 -8.780 6.805 -7.492 1.00 0.00 H +TER 1148 NH2 D 88 +ENDMDL +CONECT 1 2 3 7 +CONECT 2 1 +CONECT 3 1 4 5 6 +CONECT 4 3 +CONECT 5 3 +CONECT 6 3 +CONECT 7 1 +CONECT 265 284 +CONECT 284 265 285 286 +CONECT 285 284 +CONECT 286 284 +CONECT 288 289 290 294 +CONECT 289 288 +CONECT 290 288 291 292 293 +CONECT 291 290 +CONECT 292 290 +CONECT 293 290 +CONECT 294 288 +CONECT 552 571 +CONECT 571 552 572 573 +CONECT 572 571 +CONECT 573 571 +CONECT 575 576 577 581 +CONECT 576 575 +CONECT 577 575 578 579 580 +CONECT 578 577 +CONECT 579 577 +CONECT 580 577 +CONECT 581 575 +CONECT 839 858 +CONECT 858 839 859 860 +CONECT 859 858 +CONECT 860 858 +CONECT 862 863 864 868 +CONECT 863 862 +CONECT 864 862 865 866 867 +CONECT 865 864 +CONECT 866 864 +CONECT 867 864 +CONECT 868 862 +CONECT 1126 1145 +CONECT 1145 1126 1146 1147 +CONECT 1146 1145 +CONECT 1147 1145 +MASTER 336 0 8 5 0 0 10 611440 40 44 8 +END diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/3bzd_trimmed.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/3bzd_trimmed.pdb new file mode 100644 index 0000000000000000000000000000000000000000..48d75dfb793d9565e60afbe9a9db9b974f2ac06b --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/3bzd_trimmed.pdb @@ -0,0 +1,2754 @@ +ATOM 1 N ALA A 2 33.763 52.112 -44.090 1.00 25.34 +ATOM 2 CA ALA A 2 33.403 52.722 -42.739 1.00 25.11 +ATOM 3 C ALA A 2 31.960 53.249 -42.614 1.00 24.76 +ATOM 4 O ALA A 2 31.694 54.512 -42.582 1.00 23.96 +ATOM 5 CB ALA A 2 34.416 53.856 -42.420 1.00 25.90 +ATOM 6 N ALA A 3 31.006 52.310 -42.598 1.00 22.94 +ATOM 7 CA ALA A 3 29.599 52.628 -42.417 1.00 20.08 +ATOM 8 C ALA A 3 29.149 54.015 -41.825 1.00 19.99 +ATOM 9 O ALA A 3 28.776 54.906 -42.573 1.00 20.00 +ATOM 10 CB ALA A 3 28.955 51.482 -41.644 1.00 23.26 +ATOM 11 N VAL A 4 29.035 54.170 -40.506 1.00 18.40 +ATOM 12 CA VAL A 4 28.549 55.423 -39.964 1.00 18.10 +ATOM 13 C VAL A 4 29.576 56.081 -38.981 1.00 20.17 +ATOM 14 O VAL A 4 30.137 55.401 -38.110 1.00 23.21 +ATOM 15 CB VAL A 4 27.169 55.298 -39.311 1.00 17.65 +ATOM 16 CG1 VAL A 4 26.698 56.664 -38.801 1.00 15.66 +ATOM 17 CG2 VAL A 4 26.087 54.720 -40.311 1.00 13.28 +ATOM 18 N THR A 5 29.873 57.358 -39.124 1.00 20.40 +ATOM 19 CA THR A 5 30.874 57.978 -38.197 1.00 20.85 +ATOM 20 C THR A 5 30.306 59.193 -37.579 1.00 20.88 +ATOM 21 O THR A 5 29.679 59.984 -38.291 1.00 23.01 +ATOM 22 CB THR A 5 32.105 58.415 -38.935 1.00 19.13 +ATOM 23 OG1 THR A 5 31.701 59.319 -39.976 1.00 20.17 +ATOM 24 CG2 THR A 5 32.793 57.235 -39.515 1.00 19.09 +ATOM 25 N GLN A 6 30.516 59.359 -36.266 1.00 22.20 +ATOM 26 CA GLN A 6 30.067 60.585 -35.579 1.00 23.92 +ATOM 27 C GLN A 6 31.183 61.576 -35.350 1.00 24.16 +ATOM 28 O GLN A 6 32.319 61.255 -35.567 1.00 24.44 +ATOM 29 CB GLN A 6 29.374 60.216 -34.293 1.00 24.31 +ATOM 30 CG GLN A 6 28.414 59.048 -34.567 1.00 26.83 +ATOM 31 CD GLN A 6 27.650 58.653 -33.341 1.00 33.51 +ATOM 32 OE1 GLN A 6 27.159 57.489 -33.222 1.00 29.01 +ATOM 33 NE2 GLN A 6 27.551 59.606 -32.387 1.00 30.50 +ATOM 34 N SER A 7 30.858 62.793 -34.915 1.00 24.73 +ATOM 35 CA SER A 7 31.873 63.763 -34.592 1.00 24.61 +ATOM 36 C SER A 7 31.252 64.844 -33.743 1.00 22.89 +ATOM 37 O SER A 7 30.226 65.374 -34.175 1.00 23.88 +ATOM 38 CB SER A 7 32.492 64.358 -35.868 1.00 24.52 +ATOM 39 OG SER A 7 32.873 65.718 -35.598 1.00 29.35 +ATOM 40 N PRO A 8 31.876 65.196 -32.575 1.00 21.61 +ATOM 41 CA PRO A 8 33.116 64.595 -32.127 1.00 23.90 +ATOM 42 C PRO A 8 32.855 63.370 -31.324 1.00 25.23 +ATOM 43 O PRO A 8 31.723 63.054 -31.034 1.00 26.87 +ATOM 44 CB PRO A 8 33.746 65.663 -31.273 1.00 21.34 +ATOM 45 CG PRO A 8 32.608 66.338 -30.689 1.00 20.62 +ATOM 46 CD PRO A 8 31.440 66.196 -31.594 1.00 21.05 +ATOM 47 N ARG A 9 33.912 62.635 -31.030 1.00 30.32 +ATOM 48 CA ARG A 9 33.769 61.344 -30.318 1.00 32.66 +ATOM 49 C ARG A 9 33.547 61.556 -28.814 1.00 34.51 +ATOM 50 O ARG A 9 32.676 60.886 -28.211 1.00 34.65 +ATOM 51 CB ARG A 9 34.960 60.411 -30.594 1.00 33.97 +ATOM 52 CG ARG A 9 34.579 58.965 -31.203 1.00 37.59 +ATOM 53 CD ARG A 9 34.574 57.847 -30.146 1.00 41.10 +ATOM 54 NE ARG A 9 33.525 57.998 -29.122 1.00 41.96 +ATOM 55 CZ ARG A 9 33.148 57.018 -28.288 1.00 46.33 +ATOM 56 NH1 ARG A 9 33.734 55.823 -28.351 1.00 46.04 +ATOM 57 NH2 ARG A 9 32.191 57.226 -27.381 1.00 45.03 +ATOM 58 N ASN A 10 34.255 62.538 -28.252 1.00 34.63 +ATOM 59 CA ASN A 10 34.322 62.770 -26.841 1.00 36.87 +ATOM 60 C ASN A 10 34.176 64.301 -26.619 1.00 37.49 +ATOM 61 O ASN A 10 34.952 65.100 -27.222 1.00 37.87 +ATOM 62 CB ASN A 10 35.728 62.350 -26.344 1.00 38.51 +ATOM 63 CG ASN A 10 35.808 60.909 -25.778 1.00 40.50 +ATOM 64 OD1 ASN A 10 35.289 60.621 -24.690 1.00 42.89 +ATOM 65 ND2 ASN A 10 36.562 60.024 -26.478 1.00 45.07 +ATOM 66 N LYS A 11 33.234 64.711 -25.756 1.00 37.13 +ATOM 67 CA LYS A 11 32.988 66.146 -25.513 1.00 37.05 +ATOM 68 C LYS A 11 32.611 66.551 -24.094 1.00 37.79 +ATOM 69 O LYS A 11 31.611 66.081 -23.547 1.00 38.26 +ATOM 70 CB LYS A 11 31.917 66.640 -26.461 1.00 36.57 +ATOM 71 CG LYS A 11 31.671 68.085 -26.434 1.00 34.46 +ATOM 72 CD LYS A 11 32.930 68.874 -26.804 1.00 34.83 +ATOM 73 CE LYS A 11 32.640 70.397 -26.761 1.00 30.64 +ATOM 74 NZ LYS A 11 31.514 70.805 -27.599 1.00 22.67 +ATOM 75 N VAL A 12 33.386 67.505 -23.554 1.00 38.60 +ATOM 76 CA VAL A 12 33.166 68.115 -22.222 1.00 38.63 +ATOM 77 C VAL A 12 32.833 69.600 -22.304 1.00 37.84 +ATOM 78 O VAL A 12 33.705 70.410 -22.575 1.00 37.68 +ATOM 79 CB VAL A 12 34.436 68.044 -21.367 1.00 38.68 +ATOM 80 CG1 VAL A 12 34.455 66.783 -20.594 1.00 36.81 +ATOM 81 CG2 VAL A 12 35.698 68.267 -22.244 1.00 39.25 +ATOM 82 N ALA A 13 31.582 69.958 -22.048 1.00 38.24 +ATOM 83 CA ALA A 13 31.154 71.334 -22.244 1.00 37.91 +ATOM 84 C ALA A 13 30.518 71.865 -20.969 1.00 38.80 +ATOM 85 O ALA A 13 29.977 71.078 -20.172 1.00 40.28 +ATOM 86 CB ALA A 13 30.206 71.429 -23.445 1.00 36.72 +ATOM 87 N VAL A 14 30.572 73.184 -20.774 1.00 38.57 +ATOM 88 CA VAL A 14 30.029 73.826 -19.562 1.00 37.61 +ATOM 89 C VAL A 14 28.509 74.033 -19.608 1.00 37.37 +ATOM 90 O VAL A 14 27.928 74.222 -20.657 1.00 37.41 +ATOM 91 CB VAL A 14 30.786 75.122 -19.224 1.00 37.15 +ATOM 92 CG1 VAL A 14 32.258 74.813 -18.990 1.00 39.31 +ATOM 93 CG2 VAL A 14 30.659 76.145 -20.333 1.00 36.96 +ATOM 94 N THR A 15 27.833 73.972 -18.484 1.00 37.50 +ATOM 95 CA THR A 15 26.374 74.084 -18.570 1.00 38.08 +ATOM 96 C THR A 15 26.081 75.446 -19.119 1.00 38.88 +ATOM 97 O THR A 15 26.546 76.448 -18.589 1.00 38.13 +ATOM 98 CB THR A 15 25.740 73.917 -17.219 1.00 38.28 +ATOM 99 OG1 THR A 15 26.179 72.659 -16.708 1.00 37.16 +ATOM 100 CG2 THR A 15 24.211 73.945 -17.270 1.00 33.98 +ATOM 101 N GLY A 16 25.378 75.454 -20.243 1.00 40.38 +ATOM 102 CA GLY A 16 25.006 76.708 -20.944 1.00 40.95 +ATOM 103 C GLY A 16 25.235 76.682 -22.453 1.00 41.28 +ATOM 104 O GLY A 16 24.284 76.759 -23.237 1.00 41.72 +ATOM 105 N GLU A 17 26.507 76.545 -22.845 1.00 40.82 +ATOM 106 CA GLU A 17 26.917 76.561 -24.222 1.00 39.97 +ATOM 107 C GLU A 17 26.090 75.713 -25.162 1.00 39.45 +ATOM 108 O GLU A 17 25.424 74.709 -24.773 1.00 41.25 +ATOM 109 CB GLU A 17 28.383 76.194 -24.313 1.00 39.94 +ATOM 110 CG GLU A 17 28.705 74.768 -24.699 1.00 42.31 +ATOM 111 CD GLU A 17 30.173 74.663 -25.044 1.00 46.41 +ATOM 112 OE1 GLU A 17 30.997 74.973 -24.160 1.00 50.97 +ATOM 113 OE2 GLU A 17 30.528 74.333 -26.192 1.00 47.31 +ATOM 114 N LYS A 18 26.162 76.106 -26.423 1.00 38.14 +ATOM 115 CA LYS A 18 25.390 75.490 -27.489 1.00 36.59 +ATOM 116 C LYS A 18 26.189 74.336 -28.077 1.00 35.70 +ATOM 117 O LYS A 18 27.186 74.553 -28.726 1.00 35.80 +ATOM 118 CB LYS A 18 25.078 76.547 -28.555 1.00 35.73 +ATOM 119 CG LYS A 18 24.642 75.967 -29.873 1.00 35.86 +ATOM 120 CD LYS A 18 24.304 77.030 -30.889 1.00 32.18 +ATOM 121 CE LYS A 18 23.847 76.454 -32.203 1.00 30.56 +ATOM 122 NZ LYS A 18 23.525 77.616 -33.110 1.00 28.09 +ATOM 123 N VAL A 19 25.740 73.104 -27.883 1.00 34.54 +ATOM 124 CA VAL A 19 26.489 72.024 -28.480 1.00 33.14 +ATOM 125 C VAL A 19 25.814 71.336 -29.702 1.00 31.93 +ATOM 126 O VAL A 19 24.659 70.939 -29.621 1.00 30.42 +ATOM 127 CB VAL A 19 26.948 71.030 -27.399 1.00 32.22 +ATOM 128 CG1 VAL A 19 27.930 70.120 -27.985 1.00 33.61 +ATOM 129 CG2 VAL A 19 27.634 71.795 -26.270 1.00 32.41 +ATOM 130 N THR A 20 26.586 71.154 -30.793 1.00 30.75 +ATOM 131 CA THR A 20 26.129 70.433 -32.017 1.00 30.63 +ATOM 132 C THR A 20 26.803 69.064 -32.325 1.00 29.61 +ATOM 133 O THR A 20 28.002 68.986 -32.412 1.00 28.29 +ATOM 134 CB THR A 20 26.358 71.321 -33.227 1.00 30.22 +ATOM 135 OG1 THR A 20 26.098 72.665 -32.851 1.00 33.58 +ATOM 136 CG2 THR A 20 25.454 70.942 -34.404 1.00 33.21 +ATOM 137 N LEU A 21 26.040 67.994 -32.533 1.00 29.29 +ATOM 138 CA LEU A 21 26.700 66.703 -32.864 1.00 27.84 +ATOM 139 C LEU A 21 26.557 66.244 -34.315 1.00 27.04 +ATOM 140 O LEU A 21 25.477 65.992 -34.733 1.00 27.86 +ATOM 141 CB LEU A 21 26.195 65.601 -31.949 1.00 27.07 +ATOM 142 CG LEU A 21 26.733 65.616 -30.538 1.00 26.22 +ATOM 143 CD1 LEU A 21 26.467 64.263 -30.005 1.00 22.98 +ATOM 144 CD2 LEU A 21 28.210 65.836 -30.545 1.00 24.93 +ATOM 145 N SER A 22 27.666 66.097 -35.041 1.00 26.93 +ATOM 146 CA SER A 22 27.686 65.831 -36.452 1.00 25.10 +ATOM 147 C SER A 22 27.878 64.323 -36.752 1.00 25.45 +ATOM 148 O SER A 22 28.824 63.705 -36.279 1.00 25.57 +ATOM 149 CB SER A 22 28.845 66.590 -37.029 1.00 25.68 +ATOM 150 OG SER A 22 30.064 66.188 -36.403 1.00 23.64 +ATOM 151 N CYS A 23 26.991 63.763 -37.572 1.00 24.02 +ATOM 152 CA CYS A 23 27.004 62.372 -37.923 1.00 22.83 +ATOM 153 C CYS A 23 26.979 62.271 -39.446 1.00 23.31 +ATOM 154 O CYS A 23 26.279 63.033 -40.098 1.00 23.51 +ATOM 155 CB CYS A 23 25.766 61.690 -37.327 1.00 21.98 +ATOM 156 SG CYS A 23 25.500 60.064 -38.017 1.00 27.28 +ATOM 157 N GLN A 24 27.724 61.334 -40.069 1.00 24.11 +ATOM 158 CA GLN A 24 27.667 61.306 -41.533 1.00 22.59 +ATOM 159 C GLN A 24 27.779 59.925 -42.002 1.00 21.63 +ATOM 160 O GLN A 24 28.489 59.172 -41.354 1.00 24.40 +ATOM 161 CB GLN A 24 28.770 62.176 -42.143 1.00 21.88 +ATOM 162 CG GLN A 24 30.159 61.762 -41.757 1.00 21.77 +ATOM 163 CD GLN A 24 31.178 62.618 -42.429 1.00 26.24 +ATOM 164 OE1 GLN A 24 31.091 63.863 -42.343 1.00 29.92 +ATOM 165 NE2 GLN A 24 32.140 61.991 -43.145 1.00 24.42 +ATOM 166 N GLN A 25 27.160 59.595 -43.134 1.00 20.02 +ATOM 167 CA GLN A 25 27.124 58.224 -43.673 1.00 21.13 +ATOM 168 C GLN A 25 27.819 58.088 -45.004 1.00 20.72 +ATOM 169 O GLN A 25 28.362 59.074 -45.564 1.00 22.35 +ATOM 170 CB GLN A 25 25.756 57.546 -43.767 1.00 19.39 +ATOM 171 CG GLN A 25 24.519 58.524 -43.955 1.00 20.36 +ATOM 172 CD GLN A 25 23.359 57.917 -44.753 1.00 23.09 +ATOM 173 OE1 GLN A 25 22.679 56.907 -44.328 1.00 19.57 +ATOM 174 NE2 GLN A 25 23.099 58.545 -45.937 1.00 16.66 +ATOM 175 N THR A 26 27.877 56.829 -45.457 1.00 18.37 +ATOM 176 CA THR A 26 28.528 56.500 -46.708 1.00 16.35 +ATOM 177 C THR A 26 27.721 55.440 -47.431 1.00 17.39 +ATOM 178 O THR A 26 27.938 55.242 -48.615 1.00 17.50 +ATOM 179 CB THR A 26 29.959 56.011 -46.482 1.00 16.16 +ATOM 180 OG1 THR A 26 29.910 54.845 -45.647 1.00 11.99 +ATOM 181 CG2 THR A 26 30.757 57.080 -45.751 1.00 13.64 +ATOM 182 N ASN A 27 26.734 54.815 -46.773 1.00 17.97 +ATOM 183 CA ASN A 27 25.938 53.826 -47.485 1.00 18.36 +ATOM 184 C ASN A 27 24.715 54.509 -47.983 1.00 18.04 +ATOM 185 O ASN A 27 23.783 53.876 -48.453 1.00 18.57 +ATOM 186 CB ASN A 27 25.558 52.683 -46.505 1.00 20.73 +ATOM 187 CG ASN A 27 25.725 51.289 -47.098 1.00 24.04 +ATOM 188 OD1 ASN A 27 26.831 50.715 -47.091 1.00 29.48 +ATOM 189 ND2 ASN A 27 24.608 50.706 -47.571 1.00 30.58 +ATOM 190 N ASN A 28 24.671 55.826 -47.792 1.00 20.40 +ATOM 191 CA ASN A 28 23.537 56.642 -48.189 1.00 19.02 +ATOM 192 C ASN A 28 22.188 55.904 -47.921 1.00 19.71 +ATOM 193 O ASN A 28 21.534 55.410 -48.886 1.00 19.66 +ATOM 194 CB ASN A 28 23.680 56.862 -49.657 1.00 20.31 +ATOM 195 CG ASN A 28 24.155 58.217 -50.032 1.00 20.99 +ATOM 196 OD1 ASN A 28 23.445 59.211 -49.917 1.00 27.80 +ATOM 197 ND2 ASN A 28 25.368 58.270 -50.570 1.00 24.27 +ATOM 198 N HIS A 29 21.795 55.744 -46.648 1.00 18.69 +ATOM 199 CA HIS A 29 20.457 55.153 -46.346 1.00 18.06 +ATOM 200 C HIS A 29 19.444 56.308 -46.121 1.00 16.73 +ATOM 201 O HIS A 29 19.811 57.331 -45.565 1.00 20.04 +ATOM 202 CB HIS A 29 20.507 54.337 -45.095 1.00 17.41 +ATOM 203 CG HIS A 29 21.021 52.959 -45.269 1.00 19.31 +ATOM 204 ND1 HIS A 29 20.203 51.888 -45.553 1.00 16.65 +ATOM 205 CD2 HIS A 29 22.258 52.452 -45.058 1.00 21.43 +ATOM 206 CE1 HIS A 29 20.941 50.796 -45.604 1.00 25.33 +ATOM 207 NE2 HIS A 29 22.191 51.109 -45.304 1.00 22.12 +ATOM 208 N ASN A 30 18.211 56.170 -46.565 1.00 16.43 +ATOM 209 CA ASN A 30 17.159 57.197 -46.310 1.00 17.97 +ATOM 210 C ASN A 30 17.031 57.559 -44.839 1.00 16.70 +ATOM 211 O ASN A 30 17.239 58.757 -44.450 1.00 17.12 +ATOM 212 CB ASN A 30 15.761 56.739 -46.736 1.00 17.02 +ATOM 213 CG ASN A 30 15.515 56.891 -48.242 1.00 22.50 +ATOM 214 OD1 ASN A 30 15.136 57.977 -48.709 1.00 18.29 +ATOM 215 ND2 ASN A 30 15.689 55.759 -49.011 1.00 22.63 +ATOM 216 N ASN A 31 16.761 56.515 -44.054 1.00 11.02 +ATOM 217 CA ASN A 31 16.530 56.652 -42.671 1.00 9.90 +ATOM 218 C ASN A 31 17.818 56.798 -41.902 1.00 6.58 +ATOM 219 O ASN A 31 18.694 55.898 -41.955 1.00 4.85 +ATOM 220 CB ASN A 31 15.760 55.424 -42.145 1.00 6.98 +ATOM 221 CG ASN A 31 14.467 55.180 -42.966 1.00 14.28 +ATOM 222 OD1 ASN A 31 13.762 56.123 -43.321 1.00 7.84 +ATOM 223 ND2 ASN A 31 14.218 53.914 -43.341 1.00 16.55 +ATOM 224 N MET A 32 17.807 57.813 -41.093 1.00 5.23 +ATOM 225 CA MET A 32 18.898 58.140 -40.201 1.00 7.27 +ATOM 226 C MET A 32 18.254 58.442 -38.836 1.00 8.07 +ATOM 227 O MET A 32 17.211 58.997 -38.766 1.00 8.99 +ATOM 228 CB MET A 32 19.672 59.387 -40.702 1.00 3.95 +ATOM 229 CG MET A 32 20.577 59.136 -41.919 1.00 5.49 +ATOM 230 SD MET A 32 21.698 60.644 -42.175 1.00 5.77 +ATOM 231 CE MET A 32 22.930 60.281 -40.924 1.00 2.69 +ATOM 232 N TYR A 33 18.939 58.049 -37.781 1.00 10.23 +ATOM 233 CA TYR A 33 18.485 58.134 -36.453 1.00 11.65 +ATOM 234 C TYR A 33 19.529 58.685 -35.519 1.00 13.00 +ATOM 235 O TYR A 33 20.745 58.482 -35.738 1.00 14.80 +ATOM 236 CB TYR A 33 18.183 56.755 -35.952 1.00 8.27 +ATOM 237 CG TYR A 33 17.172 55.995 -36.797 1.00 9.16 +ATOM 238 CD1 TYR A 33 17.567 55.372 -37.947 1.00 9.60 +ATOM 239 CD2 TYR A 33 15.875 55.813 -36.394 1.00 8.35 +ATOM 240 CE1 TYR A 33 16.726 54.629 -38.655 1.00 8.48 +ATOM 241 CE2 TYR A 33 14.994 55.044 -37.161 1.00 4.06 +ATOM 242 CZ TYR A 33 15.412 54.492 -38.272 1.00 2.00 +ATOM 243 OH TYR A 33 14.651 53.753 -39.062 1.00 2.00 +ATOM 244 N TRP A 34 19.017 59.313 -34.456 1.00 12.47 +ATOM 245 CA TRP A 34 19.789 59.833 -33.397 1.00 14.01 +ATOM 246 C TRP A 34 19.380 59.348 -32.091 1.00 14.80 +ATOM 247 O TRP A 34 18.295 59.679 -31.673 1.00 13.65 +ATOM 248 CB TRP A 34 19.719 61.354 -33.312 1.00 14.33 +ATOM 249 CG TRP A 34 21.039 62.043 -33.708 1.00 14.58 +ATOM 250 CD1 TRP A 34 21.164 63.184 -34.489 1.00 21.03 +ATOM 251 CD2 TRP A 34 22.393 61.706 -33.337 1.00 21.37 +ATOM 252 NE1 TRP A 34 22.489 63.581 -34.609 1.00 18.93 +ATOM 253 CE2 TRP A 34 23.268 62.656 -33.967 1.00 22.46 +ATOM 254 CE3 TRP A 34 22.966 60.679 -32.611 1.00 22.42 +ATOM 255 CZ2 TRP A 34 24.640 62.626 -33.817 1.00 16.69 +ATOM 256 CZ3 TRP A 34 24.360 60.669 -32.487 1.00 19.46 +ATOM 257 CH2 TRP A 34 25.156 61.624 -33.089 1.00 16.75 +ATOM 258 N TYR A 35 20.318 58.700 -31.373 1.00 16.59 +ATOM 259 CA TYR A 35 20.025 58.048 -30.110 1.00 19.53 +ATOM 260 C TYR A 35 20.770 58.434 -28.838 1.00 23.24 +ATOM 261 O TYR A 35 21.798 59.136 -28.807 1.00 23.03 +ATOM 262 CB TYR A 35 20.165 56.517 -30.238 1.00 19.62 +ATOM 263 CG TYR A 35 19.116 55.815 -31.007 1.00 17.41 +ATOM 264 CD1 TYR A 35 19.385 55.211 -32.233 1.00 24.24 +ATOM 265 CD2 TYR A 35 17.824 55.757 -30.540 1.00 26.35 +ATOM 266 CE1 TYR A 35 18.329 54.539 -32.996 1.00 23.20 +ATOM 267 CE2 TYR A 35 16.774 55.105 -31.289 1.00 23.93 +ATOM 268 CZ TYR A 35 17.047 54.502 -32.502 1.00 18.60 +ATOM 269 OH TYR A 35 16.022 53.857 -33.132 1.00 18.41 +ATOM 270 N ARG A 36 20.215 57.924 -27.745 1.00 26.23 +ATOM 271 CA ARG A 36 20.751 58.211 -26.419 1.00 28.69 +ATOM 272 C ARG A 36 20.212 57.170 -25.494 1.00 28.15 +ATOM 273 O ARG A 36 19.027 56.836 -25.571 1.00 28.01 +ATOM 274 CB ARG A 36 20.285 59.583 -25.939 1.00 27.85 +ATOM 275 CG ARG A 36 20.493 59.755 -24.462 1.00 31.16 +ATOM 276 CD ARG A 36 19.602 60.811 -23.864 1.00 33.89 +ATOM 277 NE ARG A 36 20.211 61.355 -22.672 1.00 36.37 +ATOM 278 CZ ARG A 36 19.768 62.446 -22.062 1.00 41.06 +ATOM 279 NH1 ARG A 36 18.687 63.103 -22.518 1.00 39.15 +ATOM 280 NH2 ARG A 36 20.414 62.881 -20.979 1.00 45.24 +ATOM 281 N GLN A 37 21.052 56.654 -24.618 1.00 27.73 +ATOM 282 CA GLN A 37 20.513 55.667 -23.666 1.00 29.93 +ATOM 283 C GLN A 37 20.937 55.839 -22.220 1.00 32.10 +ATOM 284 O GLN A 37 22.045 56.329 -21.956 1.00 31.45 +ATOM 285 CB GLN A 37 20.940 54.259 -24.103 1.00 28.84 +ATOM 286 CG GLN A 37 22.207 53.757 -23.477 1.00 28.69 +ATOM 287 CD GLN A 37 23.398 54.608 -23.778 1.00 28.99 +ATOM 288 OE1 GLN A 37 23.312 55.848 -23.782 1.00 31.15 +ATOM 289 NE2 GLN A 37 24.542 53.954 -23.997 1.00 31.03 +ATOM 290 N ASP A 38 20.091 55.359 -21.292 1.00 35.15 +ATOM 291 CA ASP A 38 20.347 55.510 -19.830 1.00 37.59 +ATOM 292 C ASP A 38 21.750 54.926 -19.513 1.00 39.77 +ATOM 293 O ASP A 38 22.144 53.892 -20.107 1.00 39.61 +ATOM 294 CB ASP A 38 19.246 54.830 -18.980 1.00 37.64 +ATOM 295 CG ASP A 38 17.786 55.219 -19.403 1.00 40.45 +ATOM 296 OD1 ASP A 38 16.827 54.657 -18.785 1.00 43.63 +ATOM 297 OD2 ASP A 38 17.596 56.075 -20.341 1.00 42.66 +ATOM 298 N THR A 39 22.522 55.610 -18.641 1.00 40.55 +ATOM 299 CA THR A 39 23.847 55.118 -18.192 1.00 40.95 +ATOM 300 C THR A 39 23.898 53.578 -18.042 1.00 40.92 +ATOM 301 O THR A 39 23.483 53.036 -17.009 1.00 41.40 +ATOM 302 CB THR A 39 24.208 55.719 -16.803 1.00 41.28 +ATOM 303 OG1 THR A 39 23.294 55.208 -15.795 1.00 40.20 +ATOM 304 CG2 THR A 39 24.172 57.241 -16.865 1.00 38.52 +ATOM 305 N GLY A 40 24.365 52.867 -19.061 1.00 40.84 +ATOM 306 CA GLY A 40 24.301 51.382 -19.003 1.00 39.24 +ATOM 307 C GLY A 40 22.895 50.808 -18.952 1.00 39.07 +ATOM 308 O GLY A 40 22.571 49.886 -18.168 1.00 38.71 +ATOM 309 N HIS A 41 22.035 51.322 -19.806 1.00 38.93 +ATOM 310 CA HIS A 41 20.732 50.721 -19.935 1.00 39.45 +ATOM 311 C HIS A 41 20.433 50.476 -21.375 1.00 38.06 +ATOM 312 O HIS A 41 21.288 49.913 -22.066 1.00 39.00 +ATOM 313 CB HIS A 41 19.656 51.558 -19.295 1.00 40.24 +ATOM 314 CG HIS A 41 19.886 51.795 -17.843 1.00 44.06 +ATOM 315 ND1 HIS A 41 20.900 52.611 -17.378 1.00 44.73 +ATOM 316 CD2 HIS A 41 19.210 51.352 -16.751 1.00 44.64 +ATOM 317 CE1 HIS A 41 20.838 52.657 -16.056 1.00 48.20 +ATOM 318 NE2 HIS A 41 19.828 51.897 -15.653 1.00 46.58 +ATOM 319 N GLY A 42 19.234 50.901 -21.798 1.00 36.92 +ATOM 320 CA GLY A 42 18.756 50.882 -23.205 1.00 33.98 +ATOM 321 C GLY A 42 18.650 52.260 -23.892 1.00 32.32 +ATOM 322 O GLY A 42 18.530 53.325 -23.203 1.00 30.64 +ATOM 323 N LEU A 43 18.686 52.201 -25.244 1.00 30.24 +ATOM 324 CA LEU A 43 18.813 53.349 -26.156 1.00 28.39 +ATOM 325 C LEU A 43 17.429 53.821 -26.436 1.00 26.43 +ATOM 326 O LEU A 43 16.610 53.017 -26.821 1.00 27.01 +ATOM 327 CB LEU A 43 19.447 52.940 -27.507 1.00 26.17 +ATOM 328 CG LEU A 43 20.808 52.296 -27.686 1.00 27.83 +ATOM 329 CD1 LEU A 43 20.850 51.996 -29.120 1.00 20.60 +ATOM 330 CD2 LEU A 43 22.063 53.200 -27.360 1.00 26.64 +ATOM 331 N ARG A 44 17.190 55.112 -26.282 1.00 25.05 +ATOM 332 CA ARG A 44 15.838 55.669 -26.456 1.00 21.42 +ATOM 333 C ARG A 44 15.875 56.773 -27.502 1.00 18.53 +ATOM 334 O ARG A 44 16.653 57.707 -27.355 1.00 15.20 +ATOM 335 CB ARG A 44 15.350 56.296 -25.153 1.00 21.90 +ATOM 336 CG ARG A 44 14.698 55.388 -24.124 1.00 25.18 +ATOM 337 CD ARG A 44 14.147 56.223 -22.980 1.00 25.46 +ATOM 338 NE ARG A 44 12.690 56.439 -23.148 1.00 32.69 +ATOM 339 CZ ARG A 44 11.874 57.006 -22.248 1.00 31.77 +ATOM 340 NH1 ARG A 44 12.363 57.448 -21.079 1.00 32.00 +ATOM 341 NH2 ARG A 44 10.555 57.108 -22.503 1.00 30.75 +ATOM 342 N LEU A 45 14.957 56.707 -28.469 1.00 16.07 +ATOM 343 CA LEU A 45 14.820 57.706 -29.550 1.00 16.26 +ATOM 344 C LEU A 45 14.482 59.159 -29.299 1.00 17.44 +ATOM 345 O LEU A 45 13.280 59.517 -29.108 1.00 17.07 +ATOM 346 CB LEU A 45 13.762 57.206 -30.568 1.00 16.13 +ATOM 347 CG LEU A 45 13.630 57.726 -32.009 1.00 13.95 +ATOM 348 CD1 LEU A 45 14.927 58.143 -32.676 1.00 9.54 +ATOM 349 CD2 LEU A 45 12.942 56.649 -32.893 1.00 15.48 +ATOM 350 N ILE A 46 15.475 60.026 -29.511 1.00 17.03 +ATOM 351 CA ILE A 46 15.239 61.497 -29.465 1.00 17.15 +ATOM 352 C ILE A 46 14.645 62.029 -30.738 1.00 17.84 +ATOM 353 O ILE A 46 13.578 62.589 -30.728 1.00 16.66 +ATOM 354 CB ILE A 46 16.535 62.247 -29.258 1.00 17.70 +ATOM 355 CG1 ILE A 46 17.534 61.249 -28.731 1.00 17.56 +ATOM 356 CG2 ILE A 46 16.338 63.315 -28.213 1.00 15.51 +ATOM 357 CD1 ILE A 46 18.843 61.663 -29.077 1.00 31.46 +ATOM 358 N HIS A 47 15.366 61.844 -31.845 1.00 18.47 +ATOM 359 CA HIS A 47 14.915 62.350 -33.169 1.00 19.88 +ATOM 360 C HIS A 47 15.342 61.473 -34.313 1.00 19.68 +ATOM 361 O HIS A 47 16.442 60.924 -34.283 1.00 20.02 +ATOM 362 CB HIS A 47 15.493 63.749 -33.415 1.00 18.60 +ATOM 363 CG HIS A 47 14.717 64.794 -32.719 1.00 20.12 +ATOM 364 ND1 HIS A 47 13.370 64.973 -32.962 1.00 19.16 +ATOM 365 CD2 HIS A 47 15.052 65.676 -31.756 1.00 18.63 +ATOM 366 CE1 HIS A 47 12.922 65.972 -32.223 1.00 21.23 +ATOM 367 NE2 HIS A 47 13.925 66.433 -31.500 1.00 23.41 +ATOM 368 N TYR A 48 14.499 61.385 -35.333 1.00 21.16 +ATOM 369 CA TYR A 48 14.814 60.597 -36.549 1.00 20.65 +ATOM 370 C TYR A 48 14.527 61.357 -37.816 1.00 21.75 +ATOM 371 O TYR A 48 14.028 62.495 -37.743 1.00 23.47 +ATOM 372 CB TYR A 48 14.078 59.310 -36.601 1.00 19.65 +ATOM 373 CG TYR A 48 12.582 59.339 -36.698 1.00 15.57 +ATOM 374 CD1 TYR A 48 11.852 59.965 -35.756 1.00 12.80 +ATOM 375 CD2 TYR A 48 11.909 58.546 -37.644 1.00 13.82 +ATOM 376 CE1 TYR A 48 10.495 59.958 -35.784 1.00 20.40 +ATOM 377 CE2 TYR A 48 10.548 58.489 -37.674 1.00 20.23 +ATOM 378 CZ TYR A 48 9.848 59.245 -36.721 1.00 21.09 +ATOM 379 OH TYR A 48 8.507 59.262 -36.650 1.00 26.85 +ATOM 380 N SER A 49 14.874 60.783 -38.965 1.00 21.01 +ATOM 381 CA SER A 49 14.604 61.422 -40.248 1.00 21.90 +ATOM 382 C SER A 49 14.467 60.424 -41.392 1.00 23.43 +ATOM 383 O SER A 49 15.316 59.524 -41.525 1.00 25.88 +ATOM 384 CB SER A 49 15.683 62.458 -40.535 1.00 20.33 +ATOM 385 OG SER A 49 15.677 62.884 -41.871 1.00 20.71 +ATOM 386 N TYR A 50 13.399 60.596 -42.210 1.00 25.27 +ATOM 387 CA TYR A 50 13.154 59.850 -43.486 1.00 24.55 +ATOM 388 C TYR A 50 13.955 60.321 -44.693 1.00 23.16 +ATOM 389 O TYR A 50 14.199 59.547 -45.605 1.00 21.41 +ATOM 390 CB TYR A 50 11.662 59.878 -43.843 1.00 25.93 +ATOM 391 CG TYR A 50 10.801 59.254 -42.771 1.00 27.76 +ATOM 392 CD1 TYR A 50 11.001 57.919 -42.349 1.00 23.84 +ATOM 393 CD2 TYR A 50 9.786 60.020 -42.177 1.00 26.69 +ATOM 394 CE1 TYR A 50 10.201 57.382 -41.364 1.00 29.67 +ATOM 395 CE2 TYR A 50 9.017 59.535 -41.212 1.00 26.58 +ATOM 396 CZ TYR A 50 9.186 58.226 -40.810 1.00 31.34 +ATOM 397 OH TYR A 50 8.312 57.826 -39.836 1.00 30.53 +ATOM 398 N GLY A 51 14.382 61.599 -44.667 1.00 24.09 +ATOM 399 CA GLY A 51 15.044 62.217 -45.809 1.00 22.40 +ATOM 400 C GLY A 51 15.515 63.611 -45.560 1.00 23.82 +ATOM 401 O GLY A 51 14.961 64.313 -44.716 1.00 26.06 +ATOM 402 N ALA A 52 16.553 64.051 -46.281 1.00 23.19 +ATOM 403 CA ALA A 52 17.007 65.436 -46.141 1.00 23.91 +ATOM 404 C ALA A 52 15.881 66.444 -46.162 1.00 24.25 +ATOM 405 O ALA A 52 14.943 66.314 -46.916 1.00 25.89 +ATOM 406 CB ALA A 52 18.151 65.807 -47.227 1.00 22.66 +ATOM 407 N GLY A 53 16.015 67.459 -45.311 1.00 24.18 +ATOM 408 CA GLY A 53 15.035 68.450 -45.106 1.00 22.02 +ATOM 409 C GLY A 53 13.803 67.916 -44.403 1.00 22.81 +ATOM 410 O GLY A 53 12.703 68.347 -44.689 1.00 21.34 +ATOM 411 N SER A 54 13.971 66.935 -43.509 1.00 22.17 +ATOM 412 CA SER A 54 12.877 66.527 -42.671 1.00 21.55 +ATOM 413 C SER A 54 13.201 65.595 -41.507 1.00 21.71 +ATOM 414 O SER A 54 13.686 64.487 -41.696 1.00 20.84 +ATOM 415 CB SER A 54 11.802 65.882 -43.505 1.00 20.87 +ATOM 416 OG SER A 54 10.948 65.235 -42.602 1.00 23.65 +ATOM 417 N THR A 55 12.833 66.054 -40.303 1.00 22.12 +ATOM 418 CA THR A 55 12.933 65.303 -39.070 1.00 21.61 +ATOM 419 C THR A 55 11.540 65.066 -38.392 1.00 21.37 +ATOM 420 O THR A 55 10.504 65.776 -38.677 1.00 18.29 +ATOM 421 CB THR A 55 13.918 65.965 -38.099 1.00 21.00 +ATOM 422 OG1 THR A 55 13.268 67.027 -37.418 1.00 22.30 +ATOM 423 CG2 THR A 55 15.184 66.550 -38.840 1.00 24.47 +ATOM 424 N GLU A 56 11.513 64.052 -37.523 1.00 21.59 +ATOM 425 CA GLU A 56 10.357 63.828 -36.597 1.00 23.73 +ATOM 426 C GLU A 56 10.811 63.516 -35.181 1.00 23.29 +ATOM 427 O GLU A 56 11.898 62.891 -34.967 1.00 24.24 +ATOM 428 CB GLU A 56 9.366 62.757 -37.097 1.00 22.89 +ATOM 429 CG GLU A 56 8.972 62.899 -38.593 1.00 23.30 +ATOM 430 CD GLU A 56 7.966 63.975 -38.767 1.00 24.59 +ATOM 431 OE1 GLU A 56 6.975 63.962 -38.004 1.00 24.30 +ATOM 432 OE2 GLU A 56 8.173 64.864 -39.630 1.00 22.90 +ATOM 433 N LYS A 57 9.977 63.983 -34.260 1.00 21.97 +ATOM 434 CA LYS A 57 10.125 63.815 -32.851 1.00 21.74 +ATOM 435 C LYS A 57 10.046 62.357 -32.520 1.00 23.50 +ATOM 436 O LYS A 57 9.113 61.660 -33.019 1.00 24.08 +ATOM 437 CB LYS A 57 9.004 64.498 -32.131 1.00 21.29 +ATOM 438 CG LYS A 57 9.092 66.030 -32.143 1.00 22.47 +ATOM 439 CD LYS A 57 8.106 66.668 -31.228 1.00 17.06 +ATOM 440 CE LYS A 57 6.736 66.528 -31.850 1.00 19.31 +ATOM 441 NZ LYS A 57 5.969 67.741 -31.538 1.00 13.09 +ATOM 442 N GLY A 58 11.013 61.945 -31.675 1.00 22.52 +ATOM 443 CA GLY A 58 11.141 60.601 -31.144 1.00 23.14 +ATOM 444 C GLY A 58 10.491 60.439 -29.804 1.00 23.00 +ATOM 445 O GLY A 58 9.500 61.107 -29.477 1.00 25.96 +ATOM 446 N ASP A 59 11.057 59.544 -29.011 1.00 22.81 +ATOM 447 CA ASP A 59 10.479 59.219 -27.734 1.00 21.67 +ATOM 448 C ASP A 59 10.615 60.410 -26.766 1.00 20.59 +ATOM 449 O ASP A 59 9.570 60.910 -26.239 1.00 16.51 +ATOM 450 CB ASP A 59 11.204 58.085 -27.102 1.00 21.61 +ATOM 451 CG ASP A 59 10.902 56.820 -27.730 1.00 24.79 +ATOM 452 OD1 ASP A 59 9.737 56.567 -28.095 1.00 31.31 +ATOM 453 OD2 ASP A 59 11.864 56.042 -27.866 1.00 35.15 +ATOM 454 N ILE A 60 11.906 60.748 -26.535 1.00 14.01 +ATOM 455 CA ILE A 60 12.349 61.815 -25.704 1.00 12.85 +ATOM 456 C ILE A 60 12.806 63.151 -26.431 1.00 13.38 +ATOM 457 O ILE A 60 13.811 63.676 -26.085 1.00 7.88 +ATOM 458 CB ILE A 60 13.442 61.322 -24.741 1.00 11.10 +ATOM 459 CG1 ILE A 60 14.791 61.088 -25.491 1.00 7.48 +ATOM 460 CG2 ILE A 60 12.981 60.093 -24.170 1.00 7.33 +ATOM 461 CD1 ILE A 60 15.782 60.438 -24.619 1.00 6.63 +ATOM 462 N PRO A 61 11.927 63.770 -27.291 1.00 15.12 +ATOM 463 CA PRO A 61 12.273 64.920 -28.126 1.00 15.69 +ATOM 464 C PRO A 61 12.844 66.019 -27.261 1.00 18.53 +ATOM 465 O PRO A 61 14.033 66.465 -27.424 1.00 17.03 +ATOM 466 CB PRO A 61 10.909 65.320 -28.776 1.00 18.22 +ATOM 467 CG PRO A 61 9.837 64.631 -28.044 1.00 14.90 +ATOM 468 CD PRO A 61 10.511 63.389 -27.425 1.00 15.95 +ATOM 469 N ASP A 62 12.055 66.359 -26.241 1.00 19.16 +ATOM 470 CA ASP A 62 12.335 67.506 -25.360 1.00 22.26 +ATOM 471 C ASP A 62 13.779 67.849 -25.121 1.00 22.45 +ATOM 472 O ASP A 62 14.600 66.976 -24.835 1.00 21.75 +ATOM 473 CB ASP A 62 11.652 67.288 -24.035 1.00 22.99 +ATOM 474 CG ASP A 62 10.145 67.026 -24.200 1.00 26.95 +ATOM 475 OD1 ASP A 62 9.379 68.031 -24.343 1.00 27.55 +ATOM 476 OD2 ASP A 62 9.751 65.812 -24.217 1.00 23.92 +ATOM 477 N GLY A 63 14.084 69.127 -25.257 1.00 23.31 +ATOM 478 CA GLY A 63 15.418 69.672 -24.964 1.00 23.00 +ATOM 479 C GLY A 63 16.459 69.321 -26.028 1.00 25.36 +ATOM 480 O GLY A 63 17.703 69.460 -25.831 1.00 24.68 +ATOM 481 N TYR A 65 15.959 68.720 -27.420 1.00 19.63 +ATOM 482 CA TYR A 65 16.878 68.607 -28.527 1.00 20.06 +ATOM 483 C TYR A 65 16.368 69.227 -29.784 1.00 20.64 +ATOM 484 O TYR A 65 15.126 69.419 -29.965 1.00 23.12 +ATOM 485 CB TYR A 65 17.234 67.148 -28.747 1.00 19.26 +ATOM 486 CG TYR A 65 18.014 66.628 -27.603 1.00 18.44 +ATOM 487 CD1 TYR A 65 19.403 66.906 -27.457 1.00 16.23 +ATOM 488 CD2 TYR A 65 17.393 65.948 -26.599 1.00 14.82 +ATOM 489 CE1 TYR A 65 20.115 66.405 -26.338 1.00 17.23 +ATOM 490 CE2 TYR A 65 18.076 65.465 -25.489 1.00 17.56 +ATOM 491 CZ TYR A 65 19.409 65.684 -25.339 1.00 20.74 +ATOM 492 OH TYR A 65 20.037 65.156 -24.211 1.00 24.31 +ATOM 493 N LYS A 66 17.332 69.545 -30.665 1.00 20.59 +ATOM 494 CA LYS A 66 17.100 70.052 -32.030 1.00 18.57 +ATOM 495 C LYS A 66 17.852 69.194 -32.963 1.00 17.77 +ATOM 496 O LYS A 66 18.948 68.800 -32.639 1.00 20.25 +ATOM 497 CB LYS A 66 17.584 71.478 -32.191 1.00 18.01 +ATOM 498 CG LYS A 66 16.390 72.410 -32.349 1.00 14.95 +ATOM 499 CD LYS A 66 15.674 72.462 -31.017 1.00 14.01 +ATOM 500 CE LYS A 66 14.751 73.705 -30.789 1.00 21.17 +ATOM 501 NZ LYS A 66 15.542 75.062 -30.712 1.00 20.26 +ATOM 502 N ALA A 67 17.283 68.861 -34.109 1.00 16.92 +ATOM 503 CA ALA A 67 18.016 68.067 -35.075 1.00 16.23 +ATOM 504 C ALA A 67 18.008 68.801 -36.409 1.00 15.26 +ATOM 505 O ALA A 67 17.425 69.935 -36.527 1.00 15.93 +ATOM 506 CB ALA A 67 17.514 66.589 -35.160 1.00 13.96 +ATOM 507 N SER A 68 18.698 68.217 -37.398 1.00 12.50 +ATOM 508 CA SER A 68 18.651 68.734 -38.754 1.00 10.06 +ATOM 509 C SER A 68 19.205 67.806 -39.812 1.00 9.01 +ATOM 510 O SER A 68 20.371 67.363 -39.695 1.00 9.10 +ATOM 511 CB SER A 68 19.462 70.011 -38.820 1.00 8.25 +ATOM 512 OG SER A 68 19.426 70.358 -40.171 1.00 9.36 +ATOM 513 N ARG A 69 18.460 67.575 -40.888 1.00 7.32 +ATOM 514 CA ARG A 69 18.987 66.675 -42.042 1.00 6.51 +ATOM 515 C ARG A 69 19.050 67.470 -43.266 1.00 6.32 +ATOM 516 O ARG A 69 18.025 67.776 -43.877 1.00 7.29 +ATOM 517 CB ARG A 69 18.025 65.512 -42.346 1.00 7.56 +ATOM 518 CG ARG A 69 18.425 64.404 -43.244 1.00 2.00 +ATOM 519 CD ARG A 69 19.062 63.260 -42.459 1.00 7.87 +ATOM 520 NE ARG A 69 19.565 62.159 -43.299 1.00 2.00 +ATOM 521 CZ ARG A 69 18.724 61.367 -43.970 1.00 9.88 +ATOM 522 NH1 ARG A 69 19.189 60.339 -44.719 1.00 2.65 +ATOM 523 NH2 ARG A 69 17.380 61.594 -43.841 1.00 6.65 +ATOM 524 N PRO A 70 20.233 67.879 -43.615 1.00 8.98 +ATOM 525 CA PRO A 70 20.571 68.724 -44.742 1.00 8.76 +ATOM 526 C PRO A 70 20.981 68.046 -45.986 1.00 8.00 +ATOM 527 O PRO A 70 21.057 68.718 -47.017 1.00 8.50 +ATOM 528 CB PRO A 70 21.709 69.611 -44.185 1.00 10.30 +ATOM 529 CG PRO A 70 22.478 68.558 -43.262 1.00 10.69 +ATOM 530 CD PRO A 70 21.396 67.681 -42.695 1.00 11.50 +ATOM 531 N SER A 71 21.092 66.704 -45.949 1.00 10.22 +ATOM 532 CA SER A 71 21.519 65.934 -47.038 1.00 7.07 +ATOM 533 C SER A 71 21.439 64.413 -46.663 1.00 10.49 +ATOM 534 O SER A 71 22.057 64.013 -45.654 1.00 12.31 +ATOM 535 CB SER A 71 22.961 66.344 -47.335 1.00 9.69 +ATOM 536 OG SER A 71 23.860 66.173 -46.280 1.00 6.34 +ATOM 537 N GLN A 72 20.687 63.610 -47.418 1.00 7.39 +ATOM 538 CA GLN A 72 20.667 62.122 -47.333 1.00 10.10 +ATOM 539 C GLN A 72 21.697 61.453 -46.511 1.00 10.83 +ATOM 540 O GLN A 72 21.357 60.718 -45.696 1.00 15.05 +ATOM 541 CB GLN A 72 20.553 61.480 -48.729 1.00 8.55 +ATOM 542 CG GLN A 72 19.132 60.903 -48.997 1.00 6.16 +ATOM 543 CD GLN A 72 18.945 59.442 -48.739 1.00 4.96 +ATOM 544 OE1 GLN A 72 19.928 58.648 -48.743 1.00 7.54 +ATOM 545 NE2 GLN A 72 17.665 59.032 -48.424 1.00 4.14 +ATOM 546 N GLU A 73 22.967 61.840 -46.616 1.00 18.10 +ATOM 547 CA GLU A 73 24.014 61.227 -45.813 1.00 20.45 +ATOM 548 C GLU A 73 24.460 62.009 -44.574 1.00 21.25 +ATOM 549 O GLU A 73 25.455 61.657 -43.906 1.00 22.74 +ATOM 550 CB GLU A 73 25.204 60.777 -46.715 1.00 21.37 +ATOM 551 CG GLU A 73 26.107 61.919 -47.214 1.00 25.91 +ATOM 552 CD GLU A 73 25.471 62.696 -48.296 1.00 30.33 +ATOM 553 OE1 GLU A 73 25.819 63.890 -48.434 1.00 36.07 +ATOM 554 OE2 GLU A 73 24.575 62.130 -48.985 1.00 37.75 +ATOM 555 N GLN A 74 23.753 63.069 -44.218 1.00 21.10 +ATOM 556 CA GLN A 74 24.223 63.914 -43.050 1.00 18.96 +ATOM 557 C GLN A 74 23.063 64.248 -42.126 1.00 19.32 +ATOM 558 O GLN A 74 21.965 64.539 -42.642 1.00 20.50 +ATOM 559 CB GLN A 74 24.840 65.155 -43.538 1.00 16.28 +ATOM 560 CG GLN A 74 25.188 66.134 -42.337 1.00 20.77 +ATOM 561 CD GLN A 74 26.198 65.514 -41.271 1.00 18.29 +ATOM 562 OE1 GLN A 74 26.127 65.828 -40.078 1.00 18.61 +ATOM 563 NE2 GLN A 74 27.109 64.603 -41.728 1.00 22.03 +ATOM 564 N PHE A 75 23.271 64.195 -40.802 1.00 20.12 +ATOM 565 CA PHE A 75 22.225 64.478 -39.692 1.00 20.28 +ATOM 566 C PHE A 75 23.044 65.020 -38.500 1.00 20.22 +ATOM 567 O PHE A 75 24.233 64.606 -38.304 1.00 21.49 +ATOM 568 CB PHE A 75 21.526 63.178 -39.228 1.00 19.63 +ATOM 569 CG PHE A 75 20.143 63.339 -38.633 1.00 19.51 +ATOM 570 CD1 PHE A 75 19.429 64.541 -38.725 1.00 17.91 +ATOM 571 CD2 PHE A 75 19.501 62.247 -38.086 1.00 15.80 +ATOM 572 CE1 PHE A 75 18.126 64.640 -38.263 1.00 18.24 +ATOM 573 CE2 PHE A 75 18.170 62.395 -37.596 1.00 18.85 +ATOM 574 CZ PHE A 75 17.509 63.600 -37.706 1.00 13.17 +ATOM 575 N SER A 76 22.438 65.895 -37.724 1.00 18.33 +ATOM 576 CA SER A 76 23.094 66.642 -36.635 1.00 19.06 +ATOM 577 C SER A 76 22.195 66.909 -35.418 1.00 19.81 +ATOM 578 O SER A 76 20.976 67.121 -35.561 1.00 21.88 +ATOM 579 CB SER A 76 23.724 67.957 -37.150 1.00 17.55 +ATOM 580 OG SER A 76 24.248 67.727 -38.459 1.00 15.12 +ATOM 581 N LEU A 77 22.764 66.836 -34.218 1.00 19.96 +ATOM 582 CA LEU A 77 21.937 66.978 -32.984 1.00 21.04 +ATOM 583 C LEU A 77 22.306 68.335 -32.408 1.00 22.72 +ATOM 584 O LEU A 77 23.515 68.564 -32.114 1.00 23.84 +ATOM 585 CB LEU A 77 22.267 65.859 -31.972 1.00 19.71 +ATOM 586 CG LEU A 77 21.254 65.468 -30.936 1.00 16.37 +ATOM 587 CD1 LEU A 77 20.058 65.094 -31.704 1.00 23.34 +ATOM 588 CD2 LEU A 77 21.653 64.259 -30.036 1.00 19.34 +ATOM 589 N ILE A 78 21.331 69.241 -32.370 1.00 24.76 +ATOM 590 CA ILE A 78 21.572 70.568 -31.829 1.00 28.07 +ATOM 591 C ILE A 78 21.116 70.641 -30.376 1.00 29.24 +ATOM 592 O ILE A 78 20.137 70.001 -29.992 1.00 29.48 +ATOM 593 CB ILE A 78 21.083 71.747 -32.771 1.00 28.37 +ATOM 594 CG1 ILE A 78 21.845 71.695 -34.109 1.00 30.48 +ATOM 595 CG2 ILE A 78 21.437 73.125 -32.176 1.00 25.48 +ATOM 596 CD1 ILE A 78 21.085 72.241 -35.308 1.00 32.11 +ATOM 597 N LEU A 79 21.894 71.361 -29.572 1.00 31.09 +ATOM 598 CA LEU A 79 21.646 71.560 -28.153 1.00 33.06 +ATOM 599 C LEU A 79 21.943 72.998 -27.807 1.00 33.59 +ATOM 600 O LEU A 79 23.115 73.408 -27.776 1.00 34.79 +ATOM 601 CB LEU A 79 22.576 70.648 -27.361 1.00 33.63 +ATOM 602 CG LEU A 79 22.018 69.218 -27.316 1.00 33.58 +ATOM 603 CD1 LEU A 79 22.503 68.427 -28.455 1.00 35.82 +ATOM 604 CD2 LEU A 79 22.473 68.540 -26.077 1.00 32.36 +ATOM 605 N GLU A 80 20.890 73.777 -27.589 1.00 34.47 +ATOM 606 CA GLU A 80 21.055 75.212 -27.578 1.00 34.81 +ATOM 607 C GLU A 80 21.702 75.589 -26.248 1.00 35.80 +ATOM 608 O GLU A 80 22.928 75.889 -26.179 1.00 37.02 +ATOM 609 CB GLU A 80 19.721 75.882 -27.786 1.00 34.59 +ATOM 610 CG GLU A 80 19.770 77.292 -28.411 1.00 34.90 +ATOM 611 CD GLU A 80 19.674 77.291 -29.941 1.00 35.81 +ATOM 612 OE1 GLU A 80 18.613 76.862 -30.493 1.00 33.77 +ATOM 613 OE2 GLU A 80 20.666 77.723 -30.575 1.00 33.25 +ATOM 614 N SER A 81 20.928 75.517 -25.170 1.00 34.67 +ATOM 615 CA SER A 81 21.519 75.649 -23.834 1.00 33.28 +ATOM 616 C SER A 81 21.590 74.271 -23.172 1.00 32.90 +ATOM 617 O SER A 81 20.570 73.728 -22.759 1.00 32.83 +ATOM 618 CB SER A 81 20.715 76.626 -22.949 1.00 34.47 +ATOM 619 OG SER A 81 20.274 77.805 -23.635 1.00 33.38 +ATOM 620 N ALA A 82 22.800 73.708 -23.122 1.00 32.67 +ATOM 621 CA ALA A 82 23.068 72.434 -22.458 1.00 32.37 +ATOM 622 C ALA A 82 22.717 72.504 -21.007 1.00 32.22 +ATOM 623 O ALA A 82 22.595 73.598 -20.430 1.00 34.49 +ATOM 624 CB ALA A 82 24.509 72.063 -22.586 1.00 31.35 +ATOM 625 N THR A 83 22.610 71.333 -20.405 1.00 31.68 +ATOM 626 CA THR A 83 22.424 71.174 -18.960 1.00 31.76 +ATOM 627 C THR A 83 22.860 69.746 -18.549 1.00 31.96 +ATOM 628 O THR A 83 22.633 68.790 -19.318 1.00 32.23 +ATOM 629 CB THR A 83 20.925 71.301 -18.557 1.00 30.60 +ATOM 630 OG1 THR A 83 20.235 70.118 -18.976 1.00 28.00 +ATOM 631 CG2 THR A 83 20.285 72.495 -19.217 1.00 33.27 +ATOM 632 N PRO A 84 23.476 69.604 -17.357 1.00 31.47 +ATOM 633 CA PRO A 84 24.094 68.370 -16.921 1.00 30.69 +ATOM 634 C PRO A 84 23.235 67.208 -17.192 1.00 30.90 +ATOM 635 O PRO A 84 23.740 66.259 -17.733 1.00 32.14 +ATOM 636 CB PRO A 84 24.305 68.597 -15.458 1.00 31.44 +ATOM 637 CG PRO A 84 24.748 70.155 -15.443 1.00 30.69 +ATOM 638 CD PRO A 84 23.703 70.712 -16.399 1.00 32.64 +ATOM 639 N SER A 85 21.940 67.289 -16.909 1.00 30.74 +ATOM 640 CA SER A 85 20.986 66.254 -17.312 1.00 30.68 +ATOM 641 C SER A 85 21.299 65.585 -18.671 1.00 29.82 +ATOM 642 O SER A 85 21.387 64.336 -18.758 1.00 29.59 +ATOM 643 CB SER A 85 19.586 66.850 -17.402 1.00 31.56 +ATOM 644 OG SER A 85 19.367 67.736 -16.333 1.00 34.84 +ATOM 645 N GLN A 86 21.439 66.414 -19.717 1.00 27.94 +ATOM 646 CA GLN A 86 21.732 65.966 -21.084 1.00 26.08 +ATOM 647 C GLN A 86 23.091 65.288 -21.160 1.00 26.67 +ATOM 648 O GLN A 86 23.608 64.988 -22.240 1.00 28.23 +ATOM 649 CB GLN A 86 21.691 67.140 -22.047 1.00 25.17 +ATOM 650 CG GLN A 86 20.319 67.829 -22.172 1.00 20.93 +ATOM 651 CD GLN A 86 20.368 69.002 -23.076 1.00 21.62 +ATOM 652 OE1 GLN A 86 21.401 69.744 -23.136 1.00 23.80 +ATOM 653 NE2 GLN A 86 19.287 69.208 -23.820 1.00 23.26 +ATOM 654 N THR A 87 23.683 64.999 -20.023 1.00 26.64 +ATOM 655 CA THR A 87 25.012 64.384 -20.074 1.00 25.84 +ATOM 656 C THR A 87 24.914 62.912 -20.298 1.00 24.76 +ATOM 657 O THR A 87 24.318 62.224 -19.474 1.00 24.67 +ATOM 658 CB THR A 87 25.758 64.614 -18.804 1.00 25.33 +ATOM 659 OG1 THR A 87 26.164 65.997 -18.742 1.00 28.64 +ATOM 660 CG2 THR A 87 26.982 63.731 -18.783 1.00 27.86 +ATOM 661 N SER A 88 25.501 62.395 -21.391 1.00 24.36 +ATOM 662 CA SER A 88 25.407 60.952 -21.684 1.00 21.73 +ATOM 663 C SER A 88 26.274 60.418 -22.863 1.00 22.18 +ATOM 664 O SER A 88 27.319 61.007 -23.207 1.00 19.63 +ATOM 665 CB SER A 88 23.940 60.567 -21.884 1.00 20.91 +ATOM 666 OG SER A 88 23.838 59.253 -22.405 1.00 24.54 +ATOM 667 N VAL A 89 25.808 59.310 -23.478 1.00 21.23 +ATOM 668 CA VAL A 89 26.430 58.712 -24.647 1.00 20.48 +ATOM 669 C VAL A 89 25.371 58.628 -25.771 1.00 20.61 +ATOM 670 O VAL A 89 24.345 57.912 -25.598 1.00 19.43 +ATOM 671 CB VAL A 89 26.952 57.283 -24.320 1.00 19.60 +ATOM 672 CG1 VAL A 89 27.430 56.704 -25.530 1.00 22.57 +ATOM 673 CG2 VAL A 89 28.099 57.282 -23.399 1.00 17.69 +ATOM 674 N TYR A 90 25.614 59.411 -26.856 1.00 20.59 +ATOM 675 CA TYR A 90 24.821 59.476 -28.078 1.00 19.75 +ATOM 676 C TYR A 90 25.227 58.495 -29.234 1.00 19.70 +ATOM 677 O TYR A 90 26.435 58.282 -29.492 1.00 20.90 +ATOM 678 CB TYR A 90 24.762 60.934 -28.553 1.00 21.37 +ATOM 679 CG TYR A 90 24.112 61.839 -27.490 1.00 20.56 +ATOM 680 CD1 TYR A 90 24.860 62.303 -26.407 1.00 19.91 +ATOM 681 CD2 TYR A 90 22.802 62.251 -27.588 1.00 16.94 +ATOM 682 CE1 TYR A 90 24.305 63.093 -25.447 1.00 17.31 +ATOM 683 CE2 TYR A 90 22.245 63.063 -26.606 1.00 12.46 +ATOM 684 CZ TYR A 90 22.998 63.423 -25.533 1.00 17.07 +ATOM 685 OH TYR A 90 22.497 64.165 -24.526 1.00 18.29 +ATOM 686 N PHE A 91 24.268 57.943 -29.983 1.00 18.99 +ATOM 687 CA PHE A 91 24.676 56.971 -31.084 1.00 18.42 +ATOM 688 C PHE A 91 23.810 57.255 -32.288 1.00 17.15 +ATOM 689 O PHE A 91 22.624 57.554 -32.137 1.00 16.37 +ATOM 690 CB PHE A 91 24.418 55.526 -30.739 1.00 16.98 +ATOM 691 CG PHE A 91 25.403 54.914 -29.845 1.00 16.49 +ATOM 692 CD1 PHE A 91 26.490 54.188 -30.362 1.00 19.19 +ATOM 693 CD2 PHE A 91 25.190 54.910 -28.510 1.00 17.43 +ATOM 694 CE1 PHE A 91 27.372 53.597 -29.593 1.00 15.02 +ATOM 695 CE2 PHE A 91 26.066 54.366 -27.712 1.00 15.69 +ATOM 696 CZ PHE A 91 27.241 53.687 -28.268 1.00 17.74 +ATOM 697 N CYS A 92 24.399 57.129 -33.464 1.00 16.41 +ATOM 698 CA CYS A 92 23.771 57.517 -34.705 1.00 16.96 +ATOM 699 C CYS A 92 23.599 56.269 -35.504 1.00 15.72 +ATOM 700 O CYS A 92 24.488 55.435 -35.526 1.00 16.29 +ATOM 701 CB CYS A 92 24.678 58.472 -35.489 1.00 18.61 +ATOM 702 SG CYS A 92 23.944 59.212 -37.011 1.00 23.63 +ATOM 703 N ALA A 93 22.458 56.140 -36.165 1.00 13.99 +ATOM 704 CA ALA A 93 22.243 55.027 -37.068 1.00 11.57 +ATOM 705 C ALA A 93 21.548 55.415 -38.349 1.00 12.39 +ATOM 706 O ALA A 93 20.745 56.401 -38.424 1.00 11.49 +ATOM 707 CB ALA A 93 21.489 53.930 -36.413 1.00 10.15 +ATOM 708 N SER A 94 21.759 54.539 -39.329 1.00 12.18 +ATOM 709 CA SER A 94 21.044 54.576 -40.607 1.00 9.60 +ATOM 710 C SER A 94 20.648 53.183 -40.926 1.00 9.12 +ATOM 711 O SER A 94 21.406 52.166 -40.720 1.00 6.58 +ATOM 712 CB SER A 94 22.023 55.019 -41.649 1.00 7.65 +ATOM 713 OG SER A 94 23.207 54.268 -41.355 1.00 12.05 +ATOM 714 N GLY A 95 19.505 53.169 -41.543 1.00 11.63 +ATOM 715 CA GLY A 95 18.600 52.030 -41.608 1.00 12.49 +ATOM 716 C GLY A 95 17.878 52.015 -42.984 1.00 14.87 +ATOM 717 O GLY A 95 17.472 53.076 -43.480 1.00 14.59 +ATOM 718 N GLY A 96 17.720 50.808 -43.601 1.00 15.93 +ATOM 719 CA GLY A 96 17.256 50.745 -45.014 1.00 16.18 +ATOM 720 C GLY A 96 17.464 49.438 -45.734 1.00 17.00 +ATOM 721 O GLY A 96 18.383 48.692 -45.438 1.00 17.51 +ATOM 722 N GLY A 97 16.588 49.132 -46.678 1.00 18.28 +ATOM 723 CA GLY A 97 16.631 47.827 -47.309 1.00 17.77 +ATOM 724 C GLY A 97 17.089 46.726 -46.412 1.00 18.83 +ATOM 725 O GLY A 97 17.969 46.009 -46.752 1.00 20.47 +ATOM 726 N GLY A 98 16.462 46.553 -45.261 1.00 21.86 +ATOM 727 CA GLY A 98 16.840 45.474 -44.308 1.00 23.33 +ATOM 728 C GLY A 98 18.162 45.786 -43.608 1.00 25.81 +ATOM 729 O GLY A 98 19.022 44.886 -43.439 1.00 25.35 +ATOM 730 N THR A 99 18.368 47.057 -43.204 1.00 24.75 +ATOM 731 CA THR A 99 19.680 47.437 -42.682 1.00 25.00 +ATOM 732 C THR A 99 19.548 48.550 -41.602 1.00 24.87 +ATOM 733 O THR A 99 18.457 49.170 -41.491 1.00 24.41 +ATOM 734 CB THR A 99 20.609 47.780 -43.897 1.00 26.72 +ATOM 735 OG1 THR A 99 20.607 46.656 -44.794 1.00 29.51 +ATOM 736 CG2 THR A 99 22.060 48.119 -43.519 1.00 24.08 +ATOM 737 N LEU A 100 20.603 48.685 -40.770 1.00 22.07 +ATOM 738 CA LEU A 100 20.668 49.552 -39.620 1.00 21.67 +ATOM 739 C LEU A 100 22.149 49.677 -39.220 1.00 22.92 +ATOM 740 O LEU A 100 22.780 48.691 -38.892 1.00 22.85 +ATOM 741 CB LEU A 100 19.827 49.030 -38.442 1.00 22.58 +ATOM 742 CG LEU A 100 19.595 49.844 -37.168 1.00 21.21 +ATOM 743 CD1 LEU A 100 19.535 51.364 -37.409 1.00 25.83 +ATOM 744 CD2 LEU A 100 18.396 49.373 -36.361 1.00 20.40 +ATOM 745 N TYR A 101 22.715 50.878 -39.273 1.00 21.83 +ATOM 746 CA TYR A 101 24.121 50.939 -38.988 1.00 21.69 +ATOM 747 C TYR A 101 24.314 51.712 -37.736 1.00 20.75 +ATOM 748 O TYR A 101 23.656 52.703 -37.532 1.00 19.76 +ATOM 749 CB TYR A 101 24.890 51.480 -40.186 1.00 22.03 +ATOM 750 CG TYR A 101 25.320 50.372 -41.087 1.00 22.85 +ATOM 751 CD1 TYR A 101 25.923 50.635 -42.288 1.00 25.76 +ATOM 752 CD2 TYR A 101 25.099 49.037 -40.731 1.00 28.10 +ATOM 753 CE1 TYR A 101 26.322 49.615 -43.147 1.00 29.14 +ATOM 754 CE2 TYR A 101 25.478 47.958 -41.570 1.00 27.04 +ATOM 755 CZ TYR A 101 26.097 48.266 -42.799 1.00 28.81 +ATOM 756 OH TYR A 101 26.508 47.282 -43.689 1.00 25.17 +ATOM 757 N PHE A 108 25.796 51.509 -36.846 1.00 23.14 +ATOM 758 CA PHE A 108 25.593 52.538 -35.802 1.00 22.74 +ATOM 759 C PHE A 108 26.853 53.325 -35.788 1.00 23.97 +ATOM 760 O PHE A 108 27.890 52.816 -36.196 1.00 25.37 +ATOM 761 CB PHE A 108 25.475 51.881 -34.427 1.00 22.25 +ATOM 762 CG PHE A 108 24.058 51.459 -34.040 1.00 16.70 +ATOM 763 CD1 PHE A 108 23.678 50.130 -34.142 1.00 15.08 +ATOM 764 CD2 PHE A 108 23.131 52.378 -33.574 1.00 18.12 +ATOM 765 CE1 PHE A 108 22.438 49.732 -33.768 1.00 16.12 +ATOM 766 CE2 PHE A 108 21.855 51.997 -33.209 1.00 7.42 +ATOM 767 CZ PHE A 108 21.483 50.736 -33.298 1.00 12.82 +ATOM 768 N GLY A 109 26.807 54.533 -35.273 1.00 23.99 +ATOM 769 CA GLY A 109 28.025 55.292 -35.101 1.00 24.15 +ATOM 770 C GLY A 109 28.791 54.785 -33.905 1.00 24.01 +ATOM 771 O GLY A 109 28.454 53.768 -33.315 1.00 23.80 +ATOM 772 N ALA A 110 29.861 55.467 -33.547 1.00 25.49 +ATOM 773 CA ALA A 110 30.728 54.861 -32.550 1.00 25.77 +ATOM 774 C ALA A 110 30.348 55.522 -31.280 1.00 26.56 +ATOM 775 O ALA A 110 30.881 55.249 -30.243 1.00 28.13 +ATOM 776 CB ALA A 110 32.212 55.059 -32.896 1.00 26.23 +ATOM 777 N GLY A 111 29.351 56.381 -31.346 1.00 27.71 +ATOM 778 CA GLY A 111 28.863 56.987 -30.135 1.00 27.86 +ATOM 779 C GLY A 111 29.637 58.278 -29.814 1.00 27.73 +ATOM 780 O GLY A 111 30.829 58.413 -30.117 1.00 26.03 +ATOM 781 N THR A 112 28.935 59.222 -29.182 1.00 28.75 +ATOM 782 CA THR A 112 29.537 60.467 -28.644 1.00 28.28 +ATOM 783 C THR A 112 29.319 60.549 -27.147 1.00 28.92 +ATOM 784 O THR A 112 28.196 60.439 -26.702 1.00 30.00 +ATOM 785 CB THR A 112 28.947 61.626 -29.319 1.00 28.48 +ATOM 786 OG1 THR A 112 29.185 61.457 -30.712 1.00 28.68 +ATOM 787 CG2 THR A 112 29.594 62.918 -28.838 1.00 31.20 +ATOM 788 N ARG A 113 30.403 60.636 -26.377 1.00 30.74 +ATOM 789 CA ARG A 113 30.387 60.678 -24.924 1.00 32.03 +ATOM 790 C ARG A 113 30.446 62.132 -24.544 1.00 31.11 +ATOM 791 O ARG A 113 31.453 62.776 -24.809 1.00 32.54 +ATOM 792 CB ARG A 113 31.630 59.986 -24.374 1.00 32.00 +ATOM 793 CG ARG A 113 31.649 58.473 -24.550 1.00 35.71 +ATOM 794 CD ARG A 113 32.988 57.842 -24.112 1.00 37.55 +ATOM 795 NE ARG A 113 33.135 56.454 -24.554 1.00 44.07 +ATOM 796 CZ ARG A 113 34.213 55.711 -24.329 1.00 48.18 +ATOM 797 NH1 ARG A 113 34.232 54.447 -24.748 1.00 49.96 +ATOM 798 NH2 ARG A 113 35.280 56.233 -23.702 1.00 51.15 +ATOM 799 N LEU A 114 29.386 62.644 -23.908 1.00 30.65 +ATOM 800 CA LEU A 114 29.223 64.073 -23.619 1.00 29.44 +ATOM 801 C LEU A 114 29.274 64.390 -22.127 1.00 29.99 +ATOM 802 O LEU A 114 29.050 63.498 -21.318 1.00 29.03 +ATOM 803 CB LEU A 114 27.924 64.575 -24.216 1.00 29.38 +ATOM 804 CG LEU A 114 27.736 66.059 -23.995 1.00 27.56 +ATOM 805 CD1 LEU A 114 28.957 66.681 -24.544 1.00 27.56 +ATOM 806 CD2 LEU A 114 26.492 66.543 -24.706 1.00 25.50 +ATOM 807 N SER A 115 29.539 65.670 -21.765 1.00 30.00 +ATOM 808 CA SER A 115 29.621 66.072 -20.353 1.00 27.94 +ATOM 809 C SER A 115 29.199 67.512 -20.170 1.00 27.64 +ATOM 810 O SER A 115 29.829 68.465 -20.669 1.00 25.16 +ATOM 811 CB SER A 115 31.035 65.824 -19.800 1.00 27.42 +ATOM 812 OG SER A 115 31.646 64.723 -20.470 1.00 27.25 +ATOM 813 N VAL A 116 28.123 67.651 -19.401 1.00 28.68 +ATOM 814 CA VAL A 116 27.453 68.912 -19.238 1.00 29.51 +ATOM 815 C VAL A 116 27.605 69.348 -17.817 1.00 30.12 +ATOM 816 O VAL A 116 26.847 68.922 -16.934 1.00 30.98 +ATOM 817 CB VAL A 116 25.946 68.867 -19.510 1.00 29.62 +ATOM 818 CG1 VAL A 116 25.479 70.293 -19.652 1.00 29.79 +ATOM 819 CG2 VAL A 116 25.636 68.102 -20.793 1.00 30.72 +ATOM 820 N LEU A 117 28.600 70.205 -17.611 1.00 30.29 +ATOM 821 CA LEU A 117 29.021 70.664 -16.285 1.00 30.02 +ATOM 822 C LEU A 117 28.991 72.211 -16.238 1.00 31.55 +ATOM 823 O LEU A 117 28.115 72.739 -15.535 1.00 32.99 +ATOM 824 CB LEU A 117 30.402 70.080 -15.927 1.00 27.75 +ATOM 825 CG LEU A 117 31.582 70.437 -16.806 1.00 25.62 +ATOM 826 CD1 LEU A 117 32.102 71.840 -16.433 1.00 25.56 +ATOM 827 CD2 LEU A 117 32.699 69.428 -16.689 1.00 25.18 +ATOM 828 OXT LEU A 117 29.765 72.971 -16.897 1.00 32.42 +ATOM 830 N SER B 2 -12.922 87.868 -57.323 1.00 49.46 +ATOM 831 CA SER B 2 -11.806 87.540 -56.402 1.00 48.79 +ATOM 832 C SER B 2 -12.055 86.351 -55.422 1.00 49.31 +ATOM 833 O SER B 2 -13.190 85.844 -55.322 1.00 48.83 +ATOM 834 CB SER B 2 -11.469 88.790 -55.623 1.00 48.77 +ATOM 835 OG SER B 2 -10.170 88.647 -55.125 1.00 48.31 +ATOM 836 N GLN B 3 -10.986 85.888 -54.740 1.00 49.19 +ATOM 837 CA GLN B 3 -11.064 84.920 -53.596 1.00 48.86 +ATOM 838 C GLN B 3 -11.487 85.698 -52.298 1.00 49.55 +ATOM 839 O GLN B 3 -10.695 86.513 -51.788 1.00 50.05 +ATOM 840 CB GLN B 3 -9.707 84.192 -53.388 1.00 48.33 +ATOM 841 CG GLN B 3 -9.746 82.913 -52.500 1.00 47.69 +ATOM 842 CD GLN B 3 -8.367 82.248 -52.242 1.00 46.58 +ATOM 843 OE1 GLN B 3 -8.265 81.026 -52.113 1.00 42.58 +ATOM 844 NE2 GLN B 3 -7.321 83.060 -52.145 1.00 42.62 +ATOM 845 N PRO B 4 -12.730 85.463 -51.772 1.00 49.48 +ATOM 846 CA PRO B 4 -13.194 86.135 -50.554 1.00 49.75 +ATOM 847 C PRO B 4 -12.220 85.975 -49.369 1.00 49.79 +ATOM 848 O PRO B 4 -11.565 84.909 -49.257 1.00 50.72 +ATOM 849 CB PRO B 4 -14.531 85.438 -50.253 1.00 49.38 +ATOM 850 CG PRO B 4 -14.546 84.264 -51.047 1.00 49.06 +ATOM 851 CD PRO B 4 -13.771 84.553 -52.267 1.00 49.45 +ATOM 852 N ASP B 5 -12.093 87.039 -48.555 1.00 48.69 +ATOM 853 CA ASP B 5 -11.260 87.080 -47.343 1.00 47.45 +ATOM 854 C ASP B 5 -11.474 85.845 -46.457 1.00 47.10 +ATOM 855 O ASP B 5 -12.635 85.374 -46.332 1.00 48.05 +ATOM 856 CB ASP B 5 -11.551 88.375 -46.572 1.00 48.22 +ATOM 857 CG ASP B 5 -10.393 89.390 -46.650 1.00 47.87 +ATOM 858 OD1 ASP B 5 -10.500 90.526 -46.098 1.00 46.94 +ATOM 859 OD2 ASP B 5 -9.356 89.014 -47.235 1.00 47.90 +ATOM 860 N PRO B 6 -10.389 85.287 -45.865 1.00 45.35 +ATOM 861 CA PRO B 6 -10.480 83.963 -45.209 1.00 44.40 +ATOM 862 C PRO B 6 -11.416 84.024 -44.032 1.00 43.68 +ATOM 863 O PRO B 6 -11.791 85.140 -43.617 1.00 43.26 +ATOM 864 CB PRO B 6 -9.066 83.745 -44.672 1.00 44.87 +ATOM 865 CG PRO B 6 -8.463 85.182 -44.538 1.00 45.39 +ATOM 866 CD PRO B 6 -9.042 85.878 -45.734 1.00 45.51 +ATOM 867 N MET B 7 -11.766 82.859 -43.482 1.00 43.29 +ATOM 868 CA MET B 7 -12.558 82.791 -42.235 1.00 43.42 +ATOM 869 C MET B 7 -11.817 82.205 -41.022 1.00 41.64 +ATOM 870 O MET B 7 -11.003 81.338 -41.176 1.00 41.74 +ATOM 871 CB MET B 7 -13.867 82.057 -42.472 1.00 43.12 +ATOM 872 CG MET B 7 -14.881 82.876 -43.309 1.00 44.63 +ATOM 873 SD MET B 7 -16.391 82.001 -43.780 1.00 46.00 +ATOM 874 CE MET B 7 -16.086 81.536 -45.474 1.00 45.38 +ATOM 875 N PRO B 8 -12.075 82.739 -39.824 1.00 40.58 +ATOM 876 CA PRO B 8 -11.602 82.269 -38.537 1.00 39.41 +ATOM 877 C PRO B 8 -11.354 80.759 -38.486 1.00 39.14 +ATOM 878 O PRO B 8 -10.205 80.297 -38.461 1.00 35.97 +ATOM 879 CB PRO B 8 -12.769 82.608 -37.614 1.00 40.15 +ATOM 880 CG PRO B 8 -13.805 83.511 -38.512 1.00 41.93 +ATOM 881 CD PRO B 8 -12.897 83.954 -39.673 1.00 40.17 +ATOM 882 N ASP B 9 -12.459 80.012 -38.473 1.00 37.97 +ATOM 883 CA ASP B 9 -12.404 78.567 -38.416 1.00 37.87 +ATOM 884 C ASP B 9 -12.072 78.072 -39.838 1.00 35.74 +ATOM 885 O ASP B 9 -12.058 76.906 -40.113 1.00 36.24 +ATOM 886 CB ASP B 9 -13.761 78.077 -37.934 1.00 37.93 +ATOM 887 CG ASP B 9 -14.883 78.722 -38.711 1.00 41.67 +ATOM 888 OD1 ASP B 9 -15.393 79.807 -38.263 1.00 38.95 +ATOM 889 OD2 ASP B 9 -15.217 78.135 -39.790 1.00 43.48 +ATOM 890 N ASP B 10 -11.808 78.983 -40.757 1.00 34.01 +ATOM 891 CA ASP B 10 -11.432 78.587 -42.104 1.00 31.00 +ATOM 892 C ASP B 10 -9.941 78.590 -42.281 1.00 28.13 +ATOM 893 O ASP B 10 -9.442 78.366 -43.405 1.00 27.56 +ATOM 894 CB ASP B 10 -12.089 79.467 -43.162 1.00 31.03 +ATOM 895 CG ASP B 10 -13.537 79.031 -43.497 1.00 34.41 +ATOM 896 OD1 ASP B 10 -14.481 79.227 -42.651 1.00 34.30 +ATOM 897 OD2 ASP B 10 -13.741 78.495 -44.632 1.00 35.04 +ATOM 898 N LEU B 11 -9.251 78.865 -41.178 1.00 25.86 +ATOM 899 CA LEU B 11 -7.741 78.964 -41.092 1.00 23.56 +ATOM 900 C LEU B 11 -7.166 77.868 -40.181 1.00 23.57 +ATOM 901 O LEU B 11 -7.882 77.367 -39.268 1.00 26.01 +ATOM 902 CB LEU B 11 -7.290 80.355 -40.609 1.00 20.63 +ATOM 903 CG LEU B 11 -7.653 81.528 -41.534 1.00 18.00 +ATOM 904 CD1 LEU B 11 -7.544 82.846 -40.865 1.00 12.99 +ATOM 905 CD2 LEU B 11 -6.781 81.594 -42.784 1.00 13.84 +ATOM 906 N HIS B 12 -5.936 77.438 -40.442 1.00 21.48 +ATOM 907 CA HIS B 12 -5.348 76.332 -39.727 1.00 20.33 +ATOM 908 C HIS B 12 -4.675 76.904 -38.512 1.00 21.48 +ATOM 909 O HIS B 12 -4.085 78.055 -38.515 1.00 25.05 +ATOM 910 CB HIS B 12 -4.281 75.644 -40.576 1.00 20.41 +ATOM 911 CG HIS B 12 -4.804 74.672 -41.605 1.00 17.84 +ATOM 912 ND1 HIS B 12 -3.961 73.932 -42.413 1.00 16.88 +ATOM 913 CD2 HIS B 12 -6.056 74.271 -41.914 1.00 14.19 +ATOM 914 CE1 HIS B 12 -4.680 73.127 -43.182 1.00 19.53 +ATOM 915 NE2 HIS B 12 -5.958 73.341 -42.930 1.00 11.77 +ATOM 916 N LYS B 13 -4.684 76.094 -37.478 1.00 19.87 +ATOM 917 CA LYS B 13 -4.274 76.539 -36.217 1.00 15.64 +ATOM 918 C LYS B 13 -3.105 75.722 -35.836 1.00 14.91 +ATOM 919 O LYS B 13 -3.162 74.456 -35.690 1.00 12.68 +ATOM 920 CB LYS B 13 -5.357 76.258 -35.218 1.00 16.55 +ATOM 921 CG LYS B 13 -6.629 77.068 -35.451 1.00 18.23 +ATOM 922 CD LYS B 13 -7.676 76.703 -34.429 1.00 17.83 +ATOM 923 CE LYS B 13 -9.096 77.253 -34.794 1.00 17.38 +ATOM 924 NZ LYS B 13 -9.703 76.685 -36.027 1.00 19.74 +ATOM 925 N SER B 14 -2.080 76.493 -35.533 1.00 9.93 +ATOM 926 CA SER B 14 -0.873 76.010 -34.961 1.00 7.98 +ATOM 927 C SER B 14 -1.060 75.122 -33.772 1.00 8.16 +ATOM 928 O SER B 14 -0.506 74.034 -33.780 1.00 7.79 +ATOM 929 CB SER B 14 -0.015 77.203 -34.554 1.00 7.92 +ATOM 930 OG SER B 14 1.229 76.758 -34.063 1.00 11.22 +ATOM 931 N SER B 15 -1.772 75.606 -32.717 1.00 9.50 +ATOM 932 CA SER B 15 -2.182 74.794 -31.569 1.00 8.75 +ATOM 933 C SER B 15 -2.690 73.367 -31.957 1.00 7.50 +ATOM 934 O SER B 15 -2.784 72.491 -31.119 1.00 2.00 +ATOM 935 CB SER B 15 -3.361 75.457 -30.840 1.00 10.06 +ATOM 936 OG SER B 15 -4.501 75.523 -31.686 1.00 11.48 +ATOM 937 N GLU B 16 -3.118 73.202 -33.202 1.00 8.28 +ATOM 938 CA GLU B 16 -3.663 71.873 -33.584 1.00 8.32 +ATOM 939 C GLU B 16 -2.693 70.973 -34.283 1.00 7.34 +ATOM 940 O GLU B 16 -3.077 69.906 -34.819 1.00 9.72 +ATOM 941 CB GLU B 16 -4.940 71.972 -34.384 1.00 6.90 +ATOM 942 CG GLU B 16 -6.110 72.774 -33.611 1.00 13.03 +ATOM 943 CD GLU B 16 -7.082 73.426 -34.592 1.00 15.44 +ATOM 944 OE1 GLU B 16 -8.246 73.802 -34.204 1.00 14.49 +ATOM 945 OE2 GLU B 16 -6.693 73.489 -35.802 1.00 15.33 +ATOM 946 N PHE B 17 -1.447 71.346 -34.309 1.00 5.54 +ATOM 947 CA PHE B 17 -0.477 70.537 -35.005 1.00 8.01 +ATOM 948 C PHE B 17 0.634 70.002 -34.046 1.00 8.60 +ATOM 949 O PHE B 17 1.639 70.697 -33.698 1.00 10.83 +ATOM 950 CB PHE B 17 0.093 71.335 -36.173 1.00 9.38 +ATOM 951 CG PHE B 17 1.388 70.796 -36.738 1.00 8.94 +ATOM 952 CD1 PHE B 17 1.406 69.702 -37.581 1.00 8.04 +ATOM 953 CD2 PHE B 17 2.592 71.437 -36.481 1.00 13.11 +ATOM 954 CE1 PHE B 17 2.597 69.272 -38.139 1.00 3.89 +ATOM 955 CE2 PHE B 17 3.797 70.956 -37.026 1.00 4.66 +ATOM 956 CZ PHE B 17 3.789 69.927 -37.838 1.00 6.54 +ATOM 957 N THR B 18 0.463 68.752 -33.636 1.00 5.37 +ATOM 958 CA THR B 18 1.315 68.198 -32.667 1.00 5.33 +ATOM 959 C THR B 18 2.629 67.818 -33.297 1.00 4.69 +ATOM 960 O THR B 18 3.511 67.445 -32.597 1.00 4.77 +ATOM 961 CB THR B 18 0.720 66.955 -32.010 1.00 6.54 +ATOM 962 OG1 THR B 18 1.465 65.775 -32.431 1.00 3.09 +ATOM 963 CG2 THR B 18 -0.787 66.747 -32.453 1.00 6.57 +ATOM 964 N GLY B 19 2.715 68.028 -34.598 1.00 5.78 +ATOM 965 CA GLY B 19 3.820 67.641 -35.507 1.00 6.84 +ATOM 966 C GLY B 19 5.073 68.363 -35.118 1.00 8.48 +ATOM 967 O GLY B 19 5.154 68.776 -33.959 1.00 10.21 +ATOM 968 N THR B 20 6.004 68.575 -36.076 1.00 8.52 +ATOM 969 CA THR B 20 7.187 69.354 -35.838 1.00 6.10 +ATOM 970 C THR B 20 7.286 70.595 -36.787 1.00 4.47 +ATOM 971 O THR B 20 7.777 70.493 -37.870 1.00 7.92 +ATOM 972 CB THR B 20 8.422 68.486 -36.181 1.00 7.30 +ATOM 973 OG1 THR B 20 8.455 67.268 -35.411 1.00 4.45 +ATOM 974 CG2 THR B 20 9.736 69.308 -35.881 1.00 5.58 +ATOM 975 N MET B 21 6.923 71.806 -36.425 1.00 7.84 +ATOM 976 CA MET B 21 6.991 72.951 -37.374 1.00 6.25 +ATOM 977 C MET B 21 8.347 73.215 -38.035 1.00 6.67 +ATOM 978 O MET B 21 8.460 74.145 -38.823 1.00 9.47 +ATOM 979 CB MET B 21 6.533 74.221 -36.666 1.00 9.03 +ATOM 980 CG MET B 21 6.240 75.448 -37.531 1.00 2.99 +ATOM 981 SD MET B 21 4.679 75.068 -38.286 1.00 12.32 +ATOM 982 CE MET B 21 3.576 75.454 -36.948 1.00 2.00 +ATOM 983 N GLY B 22 9.354 72.348 -37.848 1.00 5.67 +ATOM 984 CA GLY B 22 10.657 72.569 -38.394 1.00 5.46 +ATOM 985 C GLY B 22 10.691 72.137 -39.819 1.00 5.45 +ATOM 986 O GLY B 22 11.374 72.766 -40.666 1.00 4.30 +ATOM 987 N ASN B 23 9.894 71.108 -40.152 1.00 4.03 +ATOM 988 CA ASN B 23 9.755 70.722 -41.544 1.00 2.32 +ATOM 989 C ASN B 23 9.094 71.790 -42.450 1.00 3.97 +ATOM 990 O ASN B 23 9.135 71.699 -43.717 1.00 4.25 +ATOM 991 CB ASN B 23 8.988 69.480 -41.632 1.00 3.48 +ATOM 992 CG ASN B 23 9.503 68.445 -40.683 1.00 4.51 +ATOM 993 OD1 ASN B 23 8.951 67.398 -40.603 1.00 2.00 +ATOM 994 ND2 ASN B 23 10.684 68.724 -40.048 1.00 8.89 +ATOM 995 N MET B 24 8.413 72.746 -41.824 1.00 4.15 +ATOM 996 CA MET B 24 7.869 73.871 -42.604 1.00 6.07 +ATOM 997 C MET B 24 8.935 74.946 -42.606 1.00 8.10 +ATOM 998 O MET B 24 9.056 75.652 -43.569 1.00 11.97 +ATOM 999 CB MET B 24 6.585 74.375 -41.946 1.00 5.93 +ATOM 1000 CG MET B 24 6.282 75.875 -42.155 1.00 6.16 +ATOM 1001 SD MET B 24 5.399 76.020 -43.732 1.00 11.88 +ATOM 1002 CE MET B 24 4.033 74.884 -43.653 1.00 12.63 +ATOM 1003 N LYS B 25 9.591 75.196 -41.477 1.00 9.51 +ATOM 1004 CA LYS B 25 10.632 76.225 -41.474 1.00 12.64 +ATOM 1005 C LYS B 25 11.555 75.823 -42.623 1.00 12.16 +ATOM 1006 O LYS B 25 11.972 76.666 -43.399 1.00 10.17 +ATOM 1007 CB LYS B 25 11.449 76.210 -40.172 1.00 11.58 +ATOM 1008 CG LYS B 25 12.314 77.417 -39.928 1.00 13.23 +ATOM 1009 CD LYS B 25 13.033 77.369 -38.536 1.00 12.03 +ATOM 1010 CE LYS B 25 14.389 78.062 -38.522 1.00 11.09 +ATOM 1011 NZ LYS B 25 14.975 78.650 -37.246 1.00 9.14 +ATOM 1012 N TYR B 26 11.729 74.508 -42.790 1.00 12.78 +ATOM 1013 CA TYR B 26 12.779 73.942 -43.671 1.00 13.08 +ATOM 1014 C TYR B 26 12.727 74.501 -45.052 1.00 14.82 +ATOM 1015 O TYR B 26 13.768 74.870 -45.606 1.00 16.26 +ATOM 1016 CB TYR B 26 12.662 72.412 -43.825 1.00 15.17 +ATOM 1017 CG TYR B 26 13.626 71.883 -44.844 1.00 16.72 +ATOM 1018 CD1 TYR B 26 14.993 72.051 -44.706 1.00 16.69 +ATOM 1019 CD2 TYR B 26 13.154 71.284 -45.989 1.00 22.97 +ATOM 1020 CE1 TYR B 26 15.922 71.599 -45.696 1.00 17.03 +ATOM 1021 CE2 TYR B 26 14.042 70.807 -46.984 1.00 21.75 +ATOM 1022 CZ TYR B 26 15.423 71.017 -46.822 1.00 20.28 +ATOM 1023 OH TYR B 26 16.212 70.601 -47.826 1.00 22.50 +ATOM 1024 N LEU B 27 11.513 74.577 -45.606 1.00 15.13 +ATOM 1025 CA LEU B 27 11.258 74.998 -46.969 1.00 11.75 +ATOM 1026 C LEU B 27 11.462 76.511 -47.238 1.00 12.61 +ATOM 1027 O LEU B 27 11.363 76.924 -48.416 1.00 13.55 +ATOM 1028 CB LEU B 27 9.793 74.655 -47.240 1.00 11.96 +ATOM 1029 CG LEU B 27 9.249 73.293 -46.797 1.00 10.71 +ATOM 1030 CD1 LEU B 27 7.846 73.236 -47.184 1.00 8.09 +ATOM 1031 CD2 LEU B 27 10.048 72.234 -47.482 1.00 10.20 +ATOM 1032 N TYR B 28 11.605 77.351 -46.192 1.00 10.51 +ATOM 1033 CA TYR B 28 11.910 78.786 -46.430 1.00 12.26 +ATOM 1034 C TYR B 28 13.061 79.521 -45.738 1.00 9.88 +ATOM 1035 O TYR B 28 13.247 80.680 -45.994 1.00 9.05 +ATOM 1036 CB TYR B 28 10.688 79.632 -46.251 1.00 12.47 +ATOM 1037 CG TYR B 28 9.486 79.043 -46.815 1.00 16.52 +ATOM 1038 CD1 TYR B 28 9.009 77.837 -46.342 1.00 17.14 +ATOM 1039 CD2 TYR B 28 8.708 79.739 -47.700 1.00 17.99 +ATOM 1040 CE1 TYR B 28 7.896 77.325 -46.807 1.00 19.39 +ATOM 1041 CE2 TYR B 28 7.536 79.196 -48.149 1.00 18.75 +ATOM 1042 CZ TYR B 28 7.138 78.013 -47.697 1.00 14.71 +ATOM 1043 OH TYR B 28 5.988 77.435 -48.151 1.00 18.96 +ATOM 1044 N ASP B 29 13.834 78.889 -44.865 1.00 11.42 +ATOM 1045 CA ASP B 29 15.039 79.582 -44.329 1.00 12.07 +ATOM 1046 C ASP B 29 16.120 79.506 -45.382 1.00 12.70 +ATOM 1047 O ASP B 29 16.874 78.462 -45.477 1.00 13.45 +ATOM 1048 CB ASP B 29 15.478 79.013 -42.972 1.00 12.05 +ATOM 1049 CG ASP B 29 16.523 79.893 -42.233 1.00 20.40 +ATOM 1050 OD1 ASP B 29 16.977 79.436 -41.118 1.00 25.56 +ATOM 1051 OD2 ASP B 29 16.891 81.035 -42.722 1.00 21.98 +ATOM 1052 N ASP B 30 16.145 80.510 -46.279 1.00 10.97 +ATOM 1053 CA ASP B 30 17.227 80.571 -47.304 1.00 12.51 +ATOM 1054 C ASP B 30 17.311 79.226 -48.096 1.00 13.06 +ATOM 1055 O ASP B 30 18.435 78.724 -48.297 1.00 12.50 +ATOM 1056 CB ASP B 30 18.607 80.840 -46.658 1.00 12.06 +ATOM 1057 CG ASP B 30 19.697 81.234 -47.696 1.00 17.11 +ATOM 1058 OD1 ASP B 30 19.489 82.195 -48.463 1.00 15.72 +ATOM 1059 OD2 ASP B 30 20.774 80.600 -47.724 1.00 14.13 +ATOM 1060 N HIS B 31 16.132 78.730 -48.546 1.00 9.50 +ATOM 1061 CA HIS B 31 15.966 77.483 -49.319 1.00 11.12 +ATOM 1062 C HIS B 31 15.071 77.866 -50.454 1.00 11.29 +ATOM 1063 O HIS B 31 13.974 78.366 -50.185 1.00 16.56 +ATOM 1064 CB HIS B 31 15.131 76.527 -48.447 1.00 9.99 +ATOM 1065 CG HIS B 31 14.696 75.288 -49.095 1.00 7.73 +ATOM 1066 ND1 HIS B 31 15.545 74.224 -49.295 1.00 2.00 +ATOM 1067 CD2 HIS B 31 13.465 74.898 -49.547 1.00 14.99 +ATOM 1068 CE1 HIS B 31 14.855 73.229 -49.825 1.00 11.39 +ATOM 1069 NE2 HIS B 31 13.587 73.591 -49.959 1.00 5.47 +ATOM 1070 N TYR B 32 15.557 77.760 -51.681 1.00 11.92 +ATOM 1071 CA TYR B 32 14.771 77.896 -52.927 1.00 12.20 +ATOM 1072 C TYR B 32 15.646 77.342 -54.070 1.00 12.61 +ATOM 1073 O TYR B 32 16.857 77.145 -53.874 1.00 10.79 +ATOM 1074 CB TYR B 32 14.534 79.343 -53.236 1.00 12.35 +ATOM 1075 CG TYR B 32 15.805 80.063 -53.151 1.00 12.45 +ATOM 1076 CD1 TYR B 32 16.803 79.780 -54.022 1.00 7.96 +ATOM 1077 CD2 TYR B 32 16.029 81.005 -52.146 1.00 10.10 +ATOM 1078 CE1 TYR B 32 18.015 80.430 -53.913 1.00 11.27 +ATOM 1079 CE2 TYR B 32 17.196 81.659 -52.046 1.00 11.49 +ATOM 1080 CZ TYR B 32 18.206 81.364 -52.904 1.00 13.57 +ATOM 1081 OH TYR B 32 19.445 81.985 -52.705 1.00 15.12 +ATOM 1082 N VAL B 33 15.053 77.207 -55.268 1.00 9.92 +ATOM 1083 CA VAL B 33 15.792 76.815 -56.413 1.00 7.41 +ATOM 1084 C VAL B 33 15.738 77.982 -57.313 1.00 9.49 +ATOM 1085 O VAL B 33 14.617 78.528 -57.530 1.00 7.51 +ATOM 1086 CB VAL B 33 15.069 75.631 -57.030 1.00 7.08 +ATOM 1087 CG1 VAL B 33 15.556 75.285 -58.414 1.00 2.45 +ATOM 1088 CG2 VAL B 33 15.150 74.529 -56.135 1.00 5.59 +ATOM 1089 N SER B 34 16.898 78.390 -57.879 1.00 8.50 +ATOM 1090 CA SER B 34 16.866 79.564 -58.721 1.00 9.28 +ATOM 1091 C SER B 34 17.727 79.393 -59.896 1.00 10.37 +ATOM 1092 O SER B 34 18.939 79.451 -59.788 1.00 14.13 +ATOM 1093 CB SER B 34 17.181 80.861 -58.005 1.00 10.40 +ATOM 1094 OG SER B 34 16.973 81.971 -58.909 1.00 9.49 +ATOM 1095 N ALA B 35 17.098 79.261 -61.062 1.00 11.32 +ATOM 1096 CA ALA B 35 17.828 79.044 -62.324 1.00 9.78 +ATOM 1097 C ALA B 35 17.370 80.112 -63.260 1.00 8.82 +ATOM 1098 O ALA B 35 16.275 80.511 -63.151 1.00 6.77 +ATOM 1099 CB ALA B 35 17.474 77.737 -62.932 1.00 9.96 +ATOM 1100 N THR B 36 18.220 80.489 -64.208 1.00 10.12 +ATOM 1101 CA THR B 36 18.011 81.657 -65.118 1.00 11.05 +ATOM 1102 C THR B 36 18.294 81.320 -66.544 1.00 12.61 +ATOM 1103 O THR B 36 19.354 80.861 -66.853 1.00 10.92 +ATOM 1104 CB THR B 36 18.942 82.743 -64.777 1.00 11.66 +ATOM 1105 OG1 THR B 36 18.747 82.955 -63.382 1.00 15.75 +ATOM 1106 CG2 THR B 36 18.594 84.074 -65.630 1.00 11.27 +ATOM 1107 N LYS B 37 17.296 81.531 -67.430 1.00 14.89 +ATOM 1108 CA LYS B 37 17.543 81.310 -68.814 1.00 13.99 +ATOM 1109 C LYS B 37 17.984 79.844 -68.958 1.00 14.22 +ATOM 1110 O LYS B 37 19.196 79.574 -69.047 1.00 11.92 +ATOM 1111 CB LYS B 37 18.653 82.324 -69.197 1.00 14.69 +ATOM 1112 CG LYS B 37 19.098 82.350 -70.666 1.00 14.92 +ATOM 1113 CD LYS B 37 20.481 83.023 -70.818 1.00 15.90 +ATOM 1114 CE LYS B 37 21.493 82.531 -69.826 1.00 18.89 +ATOM 1115 NZ LYS B 37 22.701 83.497 -70.086 1.00 25.94 +ATOM 1116 N VAL B 38 17.018 78.889 -68.941 1.00 14.33 +ATOM 1117 CA VAL B 38 17.333 77.460 -69.217 1.00 8.47 +ATOM 1118 C VAL B 38 16.156 76.741 -69.917 1.00 11.64 +ATOM 1119 O VAL B 38 15.036 77.291 -70.018 1.00 11.70 +ATOM 1120 CB VAL B 38 17.549 76.692 -67.969 1.00 9.41 +ATOM 1121 CG1 VAL B 38 18.761 77.135 -67.216 1.00 5.49 +ATOM 1122 CG2 VAL B 38 16.192 76.623 -66.976 1.00 3.34 +ATOM 1123 N LYS B 39 16.348 75.481 -70.341 1.00 8.26 +ATOM 1124 CA LYS B 39 15.260 74.869 -70.996 1.00 7.03 +ATOM 1125 C LYS B 39 15.158 73.459 -70.546 1.00 7.23 +ATOM 1126 O LYS B 39 16.188 72.769 -70.251 1.00 4.87 +ATOM 1127 CB LYS B 39 15.431 74.849 -72.513 1.00 8.92 +ATOM 1128 CG LYS B 39 14.042 74.528 -73.349 1.00 8.95 +ATOM 1129 CD LYS B 39 14.417 74.176 -74.848 1.00 5.73 +ATOM 1130 CE LYS B 39 15.312 75.405 -75.341 1.00 11.99 +ATOM 1131 NZ LYS B 39 15.446 75.446 -76.803 1.00 16.06 +ATOM 1132 N SER B 40 13.887 73.080 -70.432 1.00 4.91 +ATOM 1133 CA SER B 40 13.521 71.755 -69.977 1.00 6.31 +ATOM 1134 C SER B 40 14.456 70.798 -70.680 1.00 4.19 +ATOM 1135 O SER B 40 14.844 71.105 -71.730 1.00 7.46 +ATOM 1136 CB SER B 40 12.115 71.366 -70.441 1.00 3.16 +ATOM 1137 OG SER B 40 12.137 69.930 -70.572 1.00 4.42 +ATOM 1138 N VAL B 41 14.734 69.669 -70.124 1.00 4.68 +ATOM 1139 CA VAL B 41 15.584 68.637 -70.775 1.00 5.16 +ATOM 1140 C VAL B 41 15.081 67.212 -70.608 1.00 6.17 +ATOM 1141 O VAL B 41 15.809 66.230 -70.835 1.00 8.77 +ATOM 1142 CB VAL B 41 16.973 68.667 -70.217 1.00 3.62 +ATOM 1143 CG1 VAL B 41 17.543 70.203 -70.141 1.00 2.00 +ATOM 1144 CG2 VAL B 41 16.981 68.059 -68.909 1.00 2.37 +ATOM 1145 N ASP B 42 13.868 67.049 -70.145 1.00 7.39 +ATOM 1146 CA ASP B 42 13.306 65.666 -70.092 1.00 9.19 +ATOM 1147 C ASP B 42 11.941 65.741 -69.522 1.00 8.29 +ATOM 1148 O ASP B 42 11.325 66.848 -69.425 1.00 9.02 +ATOM 1149 CB ASP B 42 14.161 64.741 -69.201 1.00 8.49 +ATOM 1150 CG ASP B 42 13.714 63.283 -69.281 1.00 12.22 +ATOM 1151 OD1 ASP B 42 14.480 62.410 -68.854 1.00 9.11 +ATOM 1152 OD2 ASP B 42 12.595 62.983 -69.819 1.00 14.09 +ATOM 1153 N LYS B 43 11.473 64.586 -69.038 1.00 8.95 +ATOM 1154 CA LYS B 43 10.139 64.519 -68.495 1.00 7.59 +ATOM 1155 C LYS B 43 9.684 63.146 -68.063 1.00 10.74 +ATOM 1156 O LYS B 43 10.015 62.135 -68.714 1.00 10.33 +ATOM 1157 CB LYS B 43 9.253 65.059 -69.569 1.00 5.57 +ATOM 1158 CG LYS B 43 7.828 64.484 -69.586 1.00 10.36 +ATOM 1159 CD LYS B 43 6.985 64.859 -70.881 1.00 3.92 +ATOM 1160 CE LYS B 43 6.779 66.394 -71.226 1.00 11.54 +ATOM 1161 NZ LYS B 43 5.771 67.268 -70.464 1.00 12.95 +ATOM 1162 N PHE B 44 8.899 63.089 -66.973 1.00 13.77 +ATOM 1163 CA PHE B 44 8.231 61.846 -66.431 1.00 13.20 +ATOM 1164 C PHE B 44 6.713 61.771 -66.767 1.00 13.65 +ATOM 1165 O PHE B 44 6.333 61.164 -67.764 1.00 14.30 +ATOM 1166 CB PHE B 44 8.265 61.820 -64.913 1.00 15.36 +ATOM 1167 CG PHE B 44 7.633 60.568 -64.303 1.00 18.19 +ATOM 1168 CD1 PHE B 44 7.180 60.562 -63.004 1.00 25.22 +ATOM 1169 CD2 PHE B 44 7.398 59.431 -65.070 1.00 23.88 +ATOM 1170 CE1 PHE B 44 6.605 59.390 -62.409 1.00 26.02 +ATOM 1171 CE2 PHE B 44 6.800 58.257 -64.475 1.00 24.48 +ATOM 1172 CZ PHE B 44 6.431 58.275 -63.141 1.00 25.14 +ATOM 1173 N LEU B 45 5.846 62.308 -65.937 1.00 10.95 +ATOM 1174 CA LEU B 45 4.420 62.211 -66.290 1.00 13.95 +ATOM 1175 C LEU B 45 4.007 63.403 -67.129 1.00 13.43 +ATOM 1176 O LEU B 45 4.714 64.387 -67.080 1.00 13.44 +ATOM 1177 CB LEU B 45 3.533 62.034 -65.052 1.00 12.98 +ATOM 1178 CG LEU B 45 3.491 60.557 -64.573 1.00 17.93 +ATOM 1179 CD1 LEU B 45 2.605 60.444 -63.348 1.00 15.62 +ATOM 1180 CD2 LEU B 45 2.989 59.653 -65.701 1.00 18.26 +ATOM 1181 N ALA B 46 2.807 63.332 -67.766 1.00 15.53 +ATOM 1182 CA ALA B 46 2.294 64.222 -68.816 1.00 13.36 +ATOM 1183 C ALA B 46 2.261 65.697 -68.384 1.00 14.37 +ATOM 1184 O ALA B 46 1.548 66.560 -68.990 1.00 16.33 +ATOM 1185 CB ALA B 46 0.974 63.805 -69.171 1.00 15.72 +ATOM 1186 N HIS B 47 2.986 65.981 -67.335 1.00 11.62 +ATOM 1187 CA HIS B 47 2.946 67.269 -66.763 1.00 12.15 +ATOM 1188 C HIS B 47 4.089 67.604 -65.841 1.00 12.13 +ATOM 1189 O HIS B 47 3.843 68.485 -65.023 1.00 16.78 +ATOM 1190 CB HIS B 47 1.627 67.475 -65.997 1.00 11.30 +ATOM 1191 CG HIS B 47 1.524 66.644 -64.769 1.00 8.04 +ATOM 1192 ND1 HIS B 47 1.415 65.265 -64.818 1.00 11.28 +ATOM 1193 CD2 HIS B 47 1.572 66.966 -63.462 1.00 9.91 +ATOM 1194 CE1 HIS B 47 1.331 64.779 -63.591 1.00 12.14 +ATOM 1195 NE2 HIS B 47 1.447 65.780 -62.744 1.00 11.10 +ATOM 1196 N ASP B 48 5.329 67.095 -66.039 1.00 10.44 +ATOM 1197 CA ASP B 48 6.482 67.608 -65.281 1.00 10.07 +ATOM 1198 C ASP B 48 7.732 67.723 -66.130 1.00 11.73 +ATOM 1199 O ASP B 48 8.044 66.806 -66.774 1.00 12.14 +ATOM 1200 CB ASP B 48 6.804 66.628 -64.196 1.00 10.01 +ATOM 1201 CG ASP B 48 7.151 65.308 -64.774 1.00 12.06 +ATOM 1202 OD1 ASP B 48 6.255 64.716 -65.450 1.00 16.00 +ATOM 1203 OD2 ASP B 48 8.334 64.933 -64.674 1.00 10.05 +ATOM 1204 N LEU B 49 8.419 68.874 -66.147 1.00 14.01 +ATOM 1205 CA LEU B 49 9.622 69.109 -66.936 1.00 11.39 +ATOM 1206 C LEU B 49 10.864 69.134 -66.050 1.00 10.43 +ATOM 1207 O LEU B 49 10.920 69.975 -65.207 1.00 8.63 +ATOM 1208 CB LEU B 49 9.471 70.402 -67.733 1.00 14.66 +ATOM 1209 CG LEU B 49 7.996 70.851 -67.931 1.00 11.19 +ATOM 1210 CD1 LEU B 49 8.099 72.163 -68.333 1.00 10.92 +ATOM 1211 CD2 LEU B 49 7.245 70.080 -68.995 1.00 11.02 +ATOM 1212 N ILE B 50 11.770 68.146 -66.209 1.00 8.25 +ATOM 1213 CA ILE B 50 13.045 68.051 -65.544 1.00 9.33 +ATOM 1214 C ILE B 50 14.068 69.010 -66.171 1.00 10.09 +ATOM 1215 O ILE B 50 14.155 69.097 -67.364 1.00 11.32 +ATOM 1216 CB ILE B 50 13.693 66.661 -65.734 1.00 10.94 +ATOM 1217 CG1 ILE B 50 12.772 65.492 -65.444 1.00 7.35 +ATOM 1218 CG2 ILE B 50 15.055 66.522 -64.894 1.00 15.10 +ATOM 1219 CD1 ILE B 50 12.196 65.557 -64.237 1.00 19.03 +ATOM 1220 N TYR B 51 14.861 69.697 -65.394 1.00 10.16 +ATOM 1221 CA TYR B 51 15.858 70.595 -65.925 1.00 10.62 +ATOM 1222 C TYR B 51 17.190 70.100 -65.383 1.00 13.67 +ATOM 1223 O TYR B 51 17.173 69.256 -64.457 1.00 13.15 +ATOM 1224 CB TYR B 51 15.580 71.985 -65.381 1.00 9.74 +ATOM 1225 CG TYR B 51 14.372 72.680 -66.007 1.00 4.41 +ATOM 1226 CD1 TYR B 51 13.066 72.166 -65.865 1.00 9.42 +ATOM 1227 CD2 TYR B 51 14.534 73.789 -66.752 1.00 2.00 +ATOM 1228 CE1 TYR B 51 11.920 72.867 -66.435 1.00 3.76 +ATOM 1229 CE2 TYR B 51 13.431 74.465 -67.376 1.00 3.37 +ATOM 1230 CZ TYR B 51 12.132 73.991 -67.193 1.00 2.47 +ATOM 1231 OH TYR B 51 11.103 74.610 -67.833 1.00 2.40 +ATOM 1232 N ASN B 52 18.309 70.669 -65.826 1.00 11.97 +ATOM 1233 CA ASN B 52 19.512 70.170 -65.302 1.00 16.18 +ATOM 1234 C ASN B 52 20.011 71.357 -64.563 1.00 18.09 +ATOM 1235 O ASN B 52 20.932 72.001 -65.058 1.00 16.56 +ATOM 1236 CB ASN B 52 20.539 69.722 -66.381 1.00 14.82 +ATOM 1237 CG ASN B 52 20.068 68.591 -67.201 1.00 18.24 +ATOM 1238 OD1 ASN B 52 19.771 67.528 -66.662 1.00 22.02 +ATOM 1239 ND2 ASN B 52 19.954 68.790 -68.538 1.00 15.48 +ATOM 1240 N ILE B 53 19.397 71.620 -63.404 1.00 19.01 +ATOM 1241 CA ILE B 53 19.784 72.713 -62.507 1.00 18.95 +ATOM 1242 C ILE B 53 20.574 72.138 -61.328 1.00 19.83 +ATOM 1243 O ILE B 53 20.063 71.356 -60.587 1.00 18.44 +ATOM 1244 CB ILE B 53 18.514 73.413 -61.941 1.00 18.10 +ATOM 1245 CG1 ILE B 53 17.650 74.111 -63.022 1.00 20.40 +ATOM 1246 CG2 ILE B 53 18.850 74.429 -60.893 1.00 15.21 +ATOM 1247 CD1 ILE B 53 18.495 74.743 -64.053 1.00 28.21 +ATOM 1248 N SER B 54 21.773 72.639 -61.067 1.00 20.41 +ATOM 1249 CA SER B 54 22.556 72.066 -59.997 1.00 19.93 +ATOM 1250 C SER B 54 22.663 72.786 -58.690 1.00 21.74 +ATOM 1251 O SER B 54 23.084 73.939 -58.644 1.00 22.49 +ATOM 1252 CB SER B 54 24.016 71.951 -60.412 1.00 19.12 +ATOM 1253 OG SER B 54 24.117 71.236 -61.577 1.00 19.90 +ATOM 1254 N ASP B 55 22.484 72.032 -57.619 1.00 24.40 +ATOM 1255 CA ASP B 55 22.631 72.525 -56.276 1.00 27.39 +ATOM 1256 C ASP B 55 23.850 73.400 -56.170 1.00 28.79 +ATOM 1257 O ASP B 55 24.937 72.900 -56.246 1.00 29.60 +ATOM 1258 CB ASP B 55 22.775 71.310 -55.333 1.00 28.70 +ATOM 1259 CG ASP B 55 22.622 71.670 -53.853 1.00 28.72 +ATOM 1260 OD1 ASP B 55 22.728 70.776 -52.983 1.00 21.42 +ATOM 1261 OD2 ASP B 55 22.423 72.871 -53.570 1.00 29.02 +ATOM 1262 N LYS B 56 23.689 74.715 -55.947 1.00 30.83 +ATOM 1263 CA LYS B 56 24.874 75.548 -55.684 1.00 30.73 +ATOM 1264 C LYS B 56 25.373 75.552 -54.230 1.00 30.90 +ATOM 1265 O LYS B 56 26.582 75.461 -53.950 1.00 32.61 +ATOM 1266 CB LYS B 56 24.687 76.960 -56.247 1.00 31.60 +ATOM 1267 CG LYS B 56 25.160 77.072 -57.720 1.00 32.82 +ATOM 1268 CD LYS B 56 26.585 76.462 -57.886 1.00 37.24 +ATOM 1269 CE LYS B 56 26.706 75.575 -59.119 1.00 35.70 +ATOM 1270 NZ LYS B 56 26.428 76.315 -60.371 1.00 35.95 +ATOM 1271 N LYS B 57 24.428 75.645 -53.310 1.00 31.60 +ATOM 1272 CA LYS B 57 24.639 75.634 -51.870 1.00 31.24 +ATOM 1273 C LYS B 57 25.322 74.360 -51.418 1.00 30.68 +ATOM 1274 O LYS B 57 26.396 74.421 -50.916 1.00 28.36 +ATOM 1275 CB LYS B 57 23.295 75.785 -51.152 1.00 31.97 +ATOM 1276 CG LYS B 57 22.915 77.245 -50.724 1.00 33.43 +ATOM 1277 CD LYS B 57 22.763 78.189 -51.967 1.00 38.46 +ATOM 1278 CE LYS B 57 21.830 79.384 -51.702 1.00 38.33 +ATOM 1279 NZ LYS B 57 20.614 78.991 -50.937 1.00 33.85 +ATOM 1280 N LEU B 58 24.698 73.204 -51.613 1.00 31.37 +ATOM 1281 CA LEU B 58 25.336 71.948 -51.168 1.00 31.93 +ATOM 1282 C LEU B 58 25.752 71.059 -52.354 1.00 31.95 +ATOM 1283 O LEU B 58 26.643 71.387 -53.145 1.00 32.26 +ATOM 1284 CB LEU B 58 24.392 71.172 -50.259 1.00 32.96 +ATOM 1285 CG LEU B 58 23.395 71.988 -49.404 1.00 32.02 +ATOM 1286 CD1 LEU B 58 22.251 71.121 -48.917 1.00 36.53 +ATOM 1287 CD2 LEU B 58 24.084 72.609 -48.210 1.00 34.80 +ATOM 1288 N LYS B 59 25.098 69.921 -52.485 1.00 31.56 +ATOM 1289 CA LYS B 59 25.498 68.925 -53.512 1.00 30.11 +ATOM 1290 C LYS B 59 24.412 67.847 -53.648 1.00 27.60 +ATOM 1291 O LYS B 59 24.633 66.702 -54.165 1.00 25.06 +ATOM 1292 CB LYS B 59 26.889 68.313 -53.230 1.00 30.42 +ATOM 1293 CG LYS B 59 27.120 67.821 -51.786 1.00 33.62 +ATOM 1294 CD LYS B 59 28.487 67.027 -51.655 1.00 32.10 +ATOM 1295 CE LYS B 59 28.596 66.317 -50.318 1.00 35.13 +ATOM 1296 NZ LYS B 59 29.742 65.287 -50.286 1.00 37.19 +ATOM 1297 N ASN B 60 23.215 68.265 -53.235 1.00 25.43 +ATOM 1298 CA ASN B 60 22.065 67.375 -53.182 1.00 25.07 +ATOM 1299 C ASN B 60 21.634 66.986 -54.603 1.00 23.02 +ATOM 1300 O ASN B 60 21.571 65.851 -54.845 1.00 23.53 +ATOM 1301 CB ASN B 60 20.943 67.975 -52.301 1.00 24.37 +ATOM 1302 CG ASN B 60 21.513 68.539 -51.004 1.00 29.91 +ATOM 1303 OD1 ASN B 60 22.355 67.865 -50.312 1.00 22.22 +ATOM 1304 ND2 ASN B 60 21.158 69.825 -50.702 1.00 26.60 +ATOM 1305 N TYR B 61 21.386 67.925 -55.539 1.00 22.28 +ATOM 1306 CA TYR B 61 20.766 67.595 -56.850 1.00 21.25 +ATOM 1307 C TYR B 61 21.603 68.088 -57.992 1.00 19.95 +ATOM 1308 O TYR B 61 22.388 68.957 -57.803 1.00 22.42 +ATOM 1309 CB TYR B 61 19.317 68.143 -56.927 1.00 20.47 +ATOM 1310 CG TYR B 61 19.231 69.645 -56.725 1.00 22.50 +ATOM 1311 CD1 TYR B 61 19.603 70.503 -57.744 1.00 17.96 +ATOM 1312 CD2 TYR B 61 18.819 70.185 -55.508 1.00 22.53 +ATOM 1313 CE1 TYR B 61 19.552 71.866 -57.543 1.00 21.42 +ATOM 1314 CE2 TYR B 61 18.791 71.524 -55.288 1.00 18.08 +ATOM 1315 CZ TYR B 61 19.175 72.338 -56.311 1.00 18.98 +ATOM 1316 OH TYR B 61 19.158 73.620 -56.151 1.00 23.27 +ATOM 1317 N ASP B 62 21.453 67.527 -59.165 1.00 18.98 +ATOM 1318 CA ASP B 62 21.948 68.124 -60.410 1.00 18.61 +ATOM 1319 C ASP B 62 20.707 68.334 -61.325 1.00 17.80 +ATOM 1320 O ASP B 62 20.795 68.945 -62.349 1.00 17.30 +ATOM 1321 CB ASP B 62 22.852 67.123 -61.091 1.00 19.51 +ATOM 1322 CG ASP B 62 22.099 65.851 -61.414 1.00 18.23 +ATOM 1323 OD1 ASP B 62 22.010 64.964 -60.565 1.00 16.70 +ATOM 1324 OD2 ASP B 62 21.558 65.780 -62.505 1.00 24.79 +ATOM 1325 N LYS B 63 19.526 67.848 -60.930 1.00 18.24 +ATOM 1326 CA LYS B 63 18.277 67.989 -61.726 1.00 17.27 +ATOM 1327 C LYS B 63 17.025 68.255 -60.877 1.00 16.44 +ATOM 1328 O LYS B 63 17.022 68.000 -59.702 1.00 16.35 +ATOM 1329 CB LYS B 63 18.004 66.723 -62.471 1.00 17.43 +ATOM 1330 CG LYS B 63 18.989 66.354 -63.557 1.00 18.56 +ATOM 1331 CD LYS B 63 18.273 65.328 -64.583 1.00 19.04 +ATOM 1332 CE LYS B 63 19.232 64.535 -65.499 1.00 22.68 +ATOM 1333 NZ LYS B 63 20.351 63.925 -64.725 1.00 20.82 +ATOM 1334 N VAL B 64 15.956 68.762 -61.466 1.00 14.94 +ATOM 1335 CA VAL B 64 14.918 69.428 -60.687 1.00 13.39 +ATOM 1336 C VAL B 64 13.690 69.204 -61.470 1.00 14.07 +ATOM 1337 O VAL B 64 13.659 69.610 -62.662 1.00 13.58 +ATOM 1338 CB VAL B 64 15.129 70.881 -60.563 1.00 13.23 +ATOM 1339 CG1 VAL B 64 14.106 71.459 -59.685 1.00 13.27 +ATOM 1340 CG2 VAL B 64 16.539 71.163 -59.937 1.00 14.70 +ATOM 1341 N LYS B 65 12.758 68.457 -60.862 1.00 11.22 +ATOM 1342 CA LYS B 65 11.479 68.023 -61.513 1.00 10.59 +ATOM 1343 C LYS B 65 10.399 68.943 -61.018 1.00 9.34 +ATOM 1344 O LYS B 65 10.124 68.893 -59.864 1.00 10.41 +ATOM 1345 CB LYS B 65 11.075 66.669 -61.027 1.00 9.02 +ATOM 1346 CG LYS B 65 9.850 66.003 -61.721 1.00 12.54 +ATOM 1347 CD LYS B 65 9.549 64.629 -60.972 1.00 10.08 +ATOM 1348 CE LYS B 65 8.240 64.021 -61.369 1.00 15.90 +ATOM 1349 NZ LYS B 65 6.934 64.371 -60.782 1.00 11.30 +ATOM 1350 N THR B 66 9.829 69.785 -61.846 1.00 5.88 +ATOM 1351 CA THR B 66 8.816 70.634 -61.359 1.00 7.32 +ATOM 1352 C THR B 66 7.519 70.173 -61.946 1.00 6.50 +ATOM 1353 O THR B 66 7.553 69.747 -63.109 1.00 7.78 +ATOM 1354 CB THR B 66 8.992 72.105 -61.878 1.00 7.09 +ATOM 1355 OG1 THR B 66 7.855 72.831 -61.412 1.00 8.11 +ATOM 1356 CG2 THR B 66 8.875 72.163 -63.350 1.00 2.38 +ATOM 1357 N GLU B 67 6.431 70.214 -61.200 1.00 4.69 +ATOM 1358 CA GLU B 67 5.170 69.577 -61.684 1.00 7.90 +ATOM 1359 C GLU B 67 4.184 70.675 -61.809 1.00 7.23 +ATOM 1360 O GLU B 67 4.206 71.534 -60.958 1.00 10.86 +ATOM 1361 CB GLU B 67 4.580 68.526 -60.696 1.00 7.73 +ATOM 1362 CG GLU B 67 5.458 67.338 -60.426 1.00 8.95 +ATOM 1363 CD GLU B 67 4.690 66.177 -59.888 1.00 11.55 +ATOM 1364 OE1 GLU B 67 4.324 66.244 -58.729 1.00 16.77 +ATOM 1365 OE2 GLU B 67 4.470 65.142 -60.591 1.00 16.26 +ATOM 1366 N LEU B 68 3.365 70.693 -62.850 1.00 8.84 +ATOM 1367 CA LEU B 68 2.462 71.833 -63.143 1.00 9.86 +ATOM 1368 C LEU B 68 1.027 71.385 -62.992 1.00 10.53 +ATOM 1369 O LEU B 68 0.791 70.184 -62.825 1.00 10.30 +ATOM 1370 CB LEU B 68 2.716 72.295 -64.551 1.00 9.24 +ATOM 1371 CG LEU B 68 4.027 73.070 -64.676 1.00 7.01 +ATOM 1372 CD1 LEU B 68 5.248 72.234 -64.901 1.00 17.00 +ATOM 1373 CD2 LEU B 68 4.025 74.132 -65.788 1.00 14.31 +ATOM 1374 N LEU B 69 0.099 72.328 -63.029 1.00 11.18 +ATOM 1375 CA LEU B 69 -1.315 72.050 -62.810 1.00 11.28 +ATOM 1376 C LEU B 69 -1.819 70.892 -63.672 1.00 10.82 +ATOM 1377 O LEU B 69 -2.476 69.979 -63.156 1.00 8.92 +ATOM 1378 CB LEU B 69 -2.130 73.341 -62.923 1.00 12.67 +ATOM 1379 CG LEU B 69 -3.627 73.149 -62.920 1.00 15.85 +ATOM 1380 CD1 LEU B 69 -4.010 72.221 -61.839 1.00 18.69 +ATOM 1381 CD2 LEU B 69 -4.286 74.471 -62.738 1.00 17.52 +ATOM 1382 N ASN B 70 -1.508 70.919 -64.968 1.00 9.53 +ATOM 1383 CA ASN B 70 -2.003 69.907 -65.903 1.00 9.06 +ATOM 1384 C ASN B 70 -1.073 69.825 -67.089 1.00 9.38 +ATOM 1385 O ASN B 70 -0.050 70.521 -67.152 1.00 10.04 +ATOM 1386 CB ASN B 70 -3.409 70.182 -66.411 1.00 6.28 +ATOM 1387 CG ASN B 70 -3.501 71.506 -66.983 1.00 13.91 +ATOM 1388 OD1 ASN B 70 -2.579 71.916 -67.741 1.00 16.29 +ATOM 1389 ND2 ASN B 70 -4.504 72.305 -66.529 1.00 11.11 +ATOM 1390 N GLU B 71 -1.424 68.960 -68.016 1.00 7.89 +ATOM 1391 CA GLU B 71 -0.676 68.737 -69.198 1.00 7.99 +ATOM 1392 C GLU B 71 -0.468 69.933 -70.108 1.00 9.63 +ATOM 1393 O GLU B 71 0.627 70.112 -70.552 1.00 8.93 +ATOM 1394 CB GLU B 71 -1.268 67.546 -69.978 1.00 7.88 +ATOM 1395 CG GLU B 71 -0.765 67.327 -71.345 1.00 8.94 +ATOM 1396 CD GLU B 71 -1.738 66.502 -72.194 1.00 19.55 +ATOM 1397 OE1 GLU B 71 -2.182 65.417 -71.711 1.00 21.09 +ATOM 1398 OE2 GLU B 71 -2.064 66.942 -73.327 1.00 22.55 +ATOM 1399 N ASP B 72 -1.517 70.679 -70.516 1.00 14.68 +ATOM 1400 CA ASP B 72 -1.301 71.873 -71.390 1.00 13.93 +ATOM 1401 C ASP B 72 -0.493 72.928 -70.793 1.00 14.66 +ATOM 1402 O ASP B 72 0.170 73.716 -71.506 1.00 17.22 +ATOM 1403 CB ASP B 72 -2.611 72.412 -71.915 1.00 17.39 +ATOM 1404 CG ASP B 72 -3.429 71.314 -72.501 1.00 19.78 +ATOM 1405 OD1 ASP B 72 -2.947 70.643 -73.464 1.00 21.01 +ATOM 1406 OD2 ASP B 72 -4.467 71.078 -71.921 1.00 18.49 +ATOM 1407 N LEU B 73 -0.450 72.988 -69.489 1.00 15.50 +ATOM 1408 CA LEU B 73 0.356 74.077 -68.854 1.00 16.88 +ATOM 1409 C LEU B 73 1.795 73.598 -68.994 1.00 17.13 +ATOM 1410 O LEU B 73 2.713 74.421 -68.993 1.00 14.55 +ATOM 1411 CB LEU B 73 0.041 74.280 -67.349 1.00 15.61 +ATOM 1412 CG LEU B 73 0.738 75.289 -66.451 1.00 14.47 +ATOM 1413 CD1 LEU B 73 0.660 76.606 -67.087 1.00 15.56 +ATOM 1414 CD2 LEU B 73 -0.027 75.293 -65.170 1.00 12.77 +ATOM 1415 N ALA B 74 1.958 72.262 -69.083 1.00 17.65 +ATOM 1416 CA ALA B 74 3.328 71.583 -69.197 1.00 18.93 +ATOM 1417 C ALA B 74 3.979 72.020 -70.515 1.00 17.88 +ATOM 1418 O ALA B 74 5.065 72.519 -70.526 1.00 19.26 +ATOM 1419 CB ALA B 74 3.180 70.088 -69.191 1.00 17.35 +ATOM 1420 N LYS B 75 3.242 71.878 -71.613 1.00 16.67 +ATOM 1421 CA LYS B 75 3.692 72.225 -72.929 1.00 14.00 +ATOM 1422 C LYS B 75 3.926 73.707 -73.032 1.00 14.30 +ATOM 1423 O LYS B 75 5.026 74.104 -73.441 1.00 15.59 +ATOM 1424 CB LYS B 75 2.679 71.749 -73.934 1.00 14.96 +ATOM 1425 CG LYS B 75 1.968 70.381 -73.562 1.00 14.40 +ATOM 1426 CD LYS B 75 2.272 69.253 -74.608 1.00 12.43 +ATOM 1427 CE LYS B 75 1.170 68.249 -74.842 1.00 15.68 +ATOM 1428 NZ LYS B 75 -0.199 68.762 -75.093 1.00 13.37 +ATOM 1429 N LYS B 76 2.984 74.553 -72.617 1.00 12.03 +ATOM 1430 CA LYS B 76 3.311 75.984 -72.654 1.00 10.80 +ATOM 1431 C LYS B 76 4.841 76.225 -72.391 1.00 10.78 +ATOM 1432 O LYS B 76 5.448 77.124 -72.943 1.00 9.45 +ATOM 1433 CB LYS B 76 2.462 76.752 -71.698 1.00 8.57 +ATOM 1434 CG LYS B 76 2.749 78.209 -71.763 1.00 8.38 +ATOM 1435 CD LYS B 76 1.966 78.906 -70.687 1.00 4.09 +ATOM 1436 CE LYS B 76 2.484 80.347 -70.386 1.00 2.00 +ATOM 1437 NZ LYS B 76 1.287 81.228 -69.885 1.00 6.42 +ATOM 1438 N TYR B 77 5.491 75.393 -71.582 1.00 10.61 +ATOM 1439 CA TYR B 77 6.872 75.670 -71.324 1.00 12.40 +ATOM 1440 C TYR B 77 7.830 74.629 -71.793 1.00 12.88 +ATOM 1441 O TYR B 77 9.057 74.842 -71.636 1.00 11.52 +ATOM 1442 CB TYR B 77 7.130 75.839 -69.871 1.00 12.86 +ATOM 1443 CG TYR B 77 6.508 77.058 -69.301 1.00 15.12 +ATOM 1444 CD1 TYR B 77 5.163 77.019 -68.837 1.00 14.99 +ATOM 1445 CD2 TYR B 77 7.157 78.239 -69.376 1.00 6.11 +ATOM 1446 CE1 TYR B 77 4.582 78.144 -68.372 1.00 18.57 +ATOM 1447 CE2 TYR B 77 6.584 79.388 -68.847 1.00 16.06 +ATOM 1448 CZ TYR B 77 5.311 79.335 -68.345 1.00 7.39 +ATOM 1449 OH TYR B 77 4.699 80.458 -67.889 1.00 14.02 +ATOM 1450 N LYS B 78 7.263 73.504 -72.250 1.00 14.19 +ATOM 1451 CA LYS B 78 8.003 72.249 -72.535 1.00 15.10 +ATOM 1452 C LYS B 78 9.323 72.472 -73.139 1.00 15.39 +ATOM 1453 O LYS B 78 10.278 71.866 -72.682 1.00 16.90 +ATOM 1454 CB LYS B 78 7.264 71.344 -73.514 1.00 15.32 +ATOM 1455 CG LYS B 78 7.999 69.995 -73.797 1.00 11.68 +ATOM 1456 CD LYS B 78 7.232 69.281 -74.934 1.00 16.61 +ATOM 1457 CE LYS B 78 8.095 68.285 -75.666 1.00 20.76 +ATOM 1458 NZ LYS B 78 9.032 67.580 -74.703 1.00 11.20 +ATOM 1459 N ASP B 79 9.423 73.322 -74.163 1.00 16.73 +ATOM 1460 CA ASP B 79 10.788 73.702 -74.750 1.00 18.74 +ATOM 1461 C ASP B 79 11.135 75.217 -74.946 1.00 20.66 +ATOM 1462 O ASP B 79 11.712 75.641 -76.009 1.00 20.48 +ATOM 1463 CB ASP B 79 10.968 73.054 -76.098 1.00 18.72 +ATOM 1464 CG ASP B 79 9.662 72.840 -76.800 1.00 21.57 +ATOM 1465 OD1 ASP B 79 9.419 71.711 -77.346 1.00 25.37 +ATOM 1466 OD2 ASP B 79 8.851 73.809 -76.783 1.00 24.82 +ATOM 1467 N GLU B 80 10.863 76.019 -73.924 1.00 19.44 +ATOM 1468 CA GLU B 80 11.144 77.436 -73.999 1.00 19.33 +ATOM 1469 C GLU B 80 12.226 77.796 -73.009 1.00 18.09 +ATOM 1470 O GLU B 80 12.434 77.108 -72.022 1.00 16.55 +ATOM 1471 CB GLU B 80 9.828 78.244 -73.719 1.00 20.36 +ATOM 1472 CG GLU B 80 8.704 78.003 -74.707 1.00 21.54 +ATOM 1473 CD GLU B 80 9.206 78.011 -76.179 1.00 30.53 +ATOM 1474 OE1 GLU B 80 9.469 79.116 -76.782 1.00 31.76 +ATOM 1475 OE2 GLU B 80 9.326 76.886 -76.746 1.00 31.31 +ATOM 1476 N VAL B 81 12.878 78.937 -73.238 1.00 17.57 +ATOM 1477 CA VAL B 81 13.940 79.359 -72.343 1.00 16.47 +ATOM 1478 C VAL B 81 13.323 80.074 -71.207 1.00 15.80 +ATOM 1479 O VAL B 81 12.771 81.152 -71.433 1.00 16.92 +ATOM 1480 CB VAL B 81 15.086 80.195 -73.045 1.00 17.46 +ATOM 1481 CG1 VAL B 81 16.185 80.500 -72.069 1.00 13.61 +ATOM 1482 CG2 VAL B 81 15.671 79.426 -74.271 1.00 17.65 +ATOM 1483 N VAL B 82 13.346 79.476 -69.990 1.00 14.23 +ATOM 1484 CA VAL B 82 12.610 80.098 -68.904 1.00 13.60 +ATOM 1485 C VAL B 82 13.534 80.375 -67.765 1.00 12.40 +ATOM 1486 O VAL B 82 14.676 79.967 -67.895 1.00 14.07 +ATOM 1487 CB VAL B 82 11.490 79.249 -68.382 1.00 12.61 +ATOM 1488 CG1 VAL B 82 10.354 79.315 -69.282 1.00 10.09 +ATOM 1489 CG2 VAL B 82 11.999 77.805 -68.150 1.00 11.70 +ATOM 1490 N ASP B 83 13.039 81.043 -66.689 1.00 10.60 +ATOM 1491 CA ASP B 83 13.762 81.172 -65.403 1.00 11.28 +ATOM 1492 C ASP B 83 13.062 80.297 -64.387 1.00 9.47 +ATOM 1493 O ASP B 83 11.936 79.906 -64.585 1.00 9.22 +ATOM 1494 CB ASP B 83 13.768 82.602 -64.944 1.00 9.92 +ATOM 1495 CG ASP B 83 14.390 83.537 -65.985 1.00 11.34 +ATOM 1496 OD1 ASP B 83 15.623 83.444 -66.297 1.00 17.16 +ATOM 1497 OD2 ASP B 83 13.664 84.379 -66.431 1.00 6.06 +ATOM 1498 N VAL B 84 13.691 80.060 -63.267 1.00 8.77 +ATOM 1499 CA VAL B 84 13.023 79.298 -62.188 1.00 10.37 +ATOM 1500 C VAL B 84 13.117 79.876 -60.767 1.00 11.30 +ATOM 1501 O VAL B 84 14.126 80.482 -60.456 1.00 13.92 +ATOM 1502 CB VAL B 84 13.628 77.883 -62.165 1.00 10.76 +ATOM 1503 CG1 VAL B 84 12.884 77.064 -61.176 1.00 5.69 +ATOM 1504 CG2 VAL B 84 13.564 77.266 -63.594 1.00 4.66 +ATOM 1505 N TYR B 85 12.108 79.666 -59.896 1.00 8.83 +ATOM 1506 CA TYR B 85 12.136 80.156 -58.546 1.00 9.12 +ATOM 1507 C TYR B 85 11.096 79.343 -57.815 1.00 10.75 +ATOM 1508 O TYR B 85 9.841 79.621 -57.969 1.00 10.81 +ATOM 1509 CB TYR B 85 11.767 81.683 -58.387 1.00 11.31 +ATOM 1510 CG TYR B 85 12.501 82.121 -57.168 1.00 9.98 +ATOM 1511 CD1 TYR B 85 13.853 82.362 -57.238 1.00 8.95 +ATOM 1512 CD2 TYR B 85 11.896 82.151 -55.943 1.00 5.62 +ATOM 1513 CE1 TYR B 85 14.571 82.620 -56.105 1.00 9.81 +ATOM 1514 CE2 TYR B 85 12.609 82.444 -54.793 1.00 5.27 +ATOM 1515 CZ TYR B 85 13.965 82.664 -54.887 1.00 10.35 +ATOM 1516 OH TYR B 85 14.728 83.004 -53.767 1.00 11.66 +ATOM 1517 N GLY B 86 11.541 78.354 -57.052 1.00 7.23 +ATOM 1518 CA GLY B 86 10.644 77.587 -56.266 1.00 7.38 +ATOM 1519 C GLY B 86 11.231 76.949 -55.037 1.00 6.94 +ATOM 1520 O GLY B 86 12.435 76.891 -54.965 1.00 8.25 +ATOM 1521 N SER B 87 10.382 76.472 -54.097 1.00 7.72 +ATOM 1522 CA SER B 87 10.844 75.599 -52.995 1.00 8.44 +ATOM 1523 C SER B 87 10.802 74.121 -53.322 1.00 8.90 +ATOM 1524 O SER B 87 9.713 73.546 -53.513 1.00 9.26 +ATOM 1525 CB SER B 87 9.983 75.747 -51.747 1.00 8.80 +ATOM 1526 OG SER B 87 10.728 75.763 -50.525 1.00 7.70 +ATOM 1527 N ASN B 88 11.982 73.491 -53.252 1.00 8.69 +ATOM 1528 CA ASN B 88 12.165 72.144 -53.582 1.00 7.11 +ATOM 1529 C ASN B 88 12.002 71.279 -52.338 1.00 8.13 +ATOM 1530 O ASN B 88 12.130 71.771 -51.217 1.00 4.36 +ATOM 1531 CB ASN B 88 13.499 71.970 -54.194 1.00 7.12 +ATOM 1532 CG ASN B 88 14.642 72.413 -53.287 1.00 10.18 +ATOM 1533 OD1 ASN B 88 14.774 73.557 -53.002 1.00 11.23 +ATOM 1534 ND2 ASN B 88 15.541 71.479 -52.920 1.00 14.47 +ATOM 1535 N TYR B 89 11.690 69.987 -52.544 1.00 6.65 +ATOM 1536 CA TYR B 89 11.737 69.031 -51.411 1.00 8.82 +ATOM 1537 C TYR B 89 12.318 67.674 -51.833 1.00 7.44 +ATOM 1538 O TYR B 89 12.585 67.502 -52.994 1.00 11.07 +ATOM 1539 CB TYR B 89 10.314 68.813 -50.904 1.00 8.27 +ATOM 1540 CG TYR B 89 9.512 68.177 -51.942 1.00 11.68 +ATOM 1541 CD1 TYR B 89 8.875 68.985 -52.869 1.00 15.37 +ATOM 1542 CD2 TYR B 89 9.322 66.799 -51.994 1.00 12.69 +ATOM 1543 CE1 TYR B 89 8.097 68.485 -53.860 1.00 17.48 +ATOM 1544 CE2 TYR B 89 8.426 66.252 -52.973 1.00 17.91 +ATOM 1545 CZ TYR B 89 7.807 67.121 -53.924 1.00 17.27 +ATOM 1546 OH TYR B 89 6.978 66.738 -55.040 1.00 15.30 +ATOM 1547 N TYR B 90 12.379 66.694 -50.953 1.00 6.70 +ATOM 1548 CA TYR B 90 12.874 65.401 -51.307 1.00 9.56 +ATOM 1549 C TYR B 90 11.972 64.287 -50.795 1.00 10.66 +ATOM 1550 O TYR B 90 11.441 63.521 -51.556 1.00 9.30 +ATOM 1551 CB TYR B 90 14.355 65.180 -50.866 1.00 11.84 +ATOM 1552 CG TYR B 90 15.304 66.388 -51.055 1.00 6.94 +ATOM 1553 CD1 TYR B 90 15.061 67.617 -50.466 1.00 11.94 +ATOM 1554 CD2 TYR B 90 16.488 66.267 -51.848 1.00 13.00 +ATOM 1555 CE1 TYR B 90 16.035 68.788 -50.710 1.00 13.14 +ATOM 1556 CE2 TYR B 90 17.361 67.346 -52.107 1.00 6.85 +ATOM 1557 CZ TYR B 90 17.158 68.564 -51.548 1.00 11.37 +ATOM 1558 OH TYR B 90 18.112 69.535 -51.834 1.00 13.49 +ATOM 1559 N VAL B 91 11.758 64.193 -49.511 1.00 12.20 +ATOM 1560 CA VAL B 91 10.935 63.129 -49.007 1.00 12.35 +ATOM 1561 C VAL B 91 9.624 63.043 -49.868 1.00 14.60 +ATOM 1562 O VAL B 91 8.783 63.939 -49.828 1.00 15.23 +ATOM 1563 CB VAL B 91 10.650 63.404 -47.531 1.00 11.92 +ATOM 1564 CG1 VAL B 91 9.584 62.436 -46.988 1.00 15.42 +ATOM 1565 CG2 VAL B 91 11.821 63.307 -46.758 1.00 10.19 +ATOM 1566 N ASN B 92 9.518 61.970 -50.668 1.00 17.21 +ATOM 1567 CA ASN B 92 8.487 61.746 -51.714 1.00 19.48 +ATOM 1568 C ASN B 92 8.707 62.480 -53.062 1.00 18.45 +ATOM 1569 O ASN B 92 7.691 62.951 -53.670 1.00 21.19 +ATOM 1570 CB ASN B 92 7.082 62.037 -51.126 1.00 19.37 +ATOM 1571 CG ASN B 92 7.038 61.674 -49.672 1.00 22.66 +ATOM 1572 OD1 ASN B 92 7.620 60.637 -49.265 1.00 20.81 +ATOM 1573 ND2 ASN B 92 6.391 62.518 -48.864 1.00 18.75 +ATOM 1574 N CYS B 93 9.980 62.605 -53.491 1.00 15.78 +ATOM 1575 CA CYS B 93 10.367 63.139 -54.805 1.00 13.75 +ATOM 1576 C CYS B 93 10.644 61.980 -55.647 1.00 13.70 +ATOM 1577 O CYS B 93 11.751 61.344 -55.527 1.00 10.79 +ATOM 1578 CB CYS B 93 11.636 63.954 -54.782 1.00 13.51 +ATOM 1579 SG CYS B 93 11.861 64.897 -56.272 1.00 14.61 +ATOM 1580 N TYR B 94 9.653 61.678 -56.486 1.00 13.67 +ATOM 1581 CA TYR B 94 9.621 60.421 -57.328 1.00 15.69 +ATOM 1582 C TYR B 94 9.675 60.669 -58.829 1.00 15.27 +ATOM 1583 O TYR B 94 9.286 61.762 -59.331 1.00 19.56 +ATOM 1584 CB TYR B 94 8.305 59.659 -57.057 1.00 15.20 +ATOM 1585 CG TYR B 94 7.031 60.478 -57.059 1.00 18.01 +ATOM 1586 CD1 TYR B 94 7.022 61.873 -56.649 1.00 15.82 +ATOM 1587 CD2 TYR B 94 5.785 59.875 -57.383 1.00 23.47 +ATOM 1588 CE1 TYR B 94 5.877 62.615 -56.650 1.00 17.23 +ATOM 1589 CE2 TYR B 94 4.621 60.606 -57.388 1.00 19.56 +ATOM 1590 CZ TYR B 94 4.679 62.004 -56.987 1.00 19.32 +ATOM 1591 OH TYR B 94 3.547 62.769 -56.927 1.00 17.22 +ATOM 1592 N PHE B 95 9.970 59.607 -59.527 1.00 17.97 +ATOM 1593 CA PHE B 95 10.083 59.509 -60.982 1.00 19.11 +ATOM 1594 C PHE B 95 9.652 58.228 -61.591 1.00 21.85 +ATOM 1595 O PHE B 95 10.132 57.878 -62.688 1.00 22.70 +ATOM 1596 CB PHE B 95 11.560 59.673 -61.375 1.00 17.11 +ATOM 1597 CG PHE B 95 12.114 61.023 -61.058 1.00 14.83 +ATOM 1598 CD1 PHE B 95 12.667 61.299 -59.805 1.00 13.75 +ATOM 1599 CD2 PHE B 95 12.203 61.974 -62.026 1.00 14.84 +ATOM 1600 CE1 PHE B 95 13.252 62.604 -59.528 1.00 8.51 +ATOM 1601 CE2 PHE B 95 12.822 63.262 -61.725 1.00 12.52 +ATOM 1602 CZ PHE B 95 13.338 63.488 -60.464 1.00 6.47 +ATOM 1603 N SER B 96 8.810 57.482 -60.875 1.00 25.99 +ATOM 1604 CA SER B 96 8.347 56.176 -61.296 1.00 28.59 +ATOM 1605 C SER B 96 7.024 55.902 -60.597 1.00 31.56 +ATOM 1606 O SER B 96 6.234 56.815 -60.366 1.00 33.73 +ATOM 1607 CB SER B 96 9.379 55.077 -60.951 1.00 29.62 +ATOM 1608 OG SER B 96 9.536 54.957 -59.559 1.00 28.29 +ATOM 1609 N SER B 97 6.788 54.675 -60.185 1.00 33.99 +ATOM 1610 CA SER B 97 5.468 54.366 -59.653 1.00 38.04 +ATOM 1611 C SER B 97 5.525 54.185 -58.124 1.00 39.63 +ATOM 1612 O SER B 97 4.625 54.625 -57.400 1.00 40.35 +ATOM 1613 CB SER B 97 4.880 53.118 -60.369 1.00 37.97 +ATOM 1614 OG SER B 97 5.813 52.017 -60.388 1.00 40.53 +ATOM 1615 N LYS B 98 6.578 53.505 -57.648 1.00 41.07 +ATOM 1616 CA LYS B 98 6.788 53.287 -56.228 1.00 41.19 +ATOM 1617 C LYS B 98 6.946 54.657 -55.566 1.00 40.42 +ATOM 1618 O LYS B 98 7.752 55.497 -56.014 1.00 40.75 +ATOM 1619 CB LYS B 98 8.019 52.418 -55.969 1.00 41.81 +ATOM 1620 CG LYS B 98 8.231 52.130 -54.448 1.00 46.39 +ATOM 1621 CD LYS B 98 8.799 50.694 -54.215 1.00 47.24 +ATOM 1622 CE LYS B 98 9.540 50.525 -52.875 1.00 44.71 +ATOM 1623 NZ LYS B 98 10.104 49.134 -52.858 1.00 43.05 +ATOM 1624 N ASP B 99 6.189 54.810 -54.474 1.00 38.39 +ATOM 1625 CA ASP B 99 5.901 56.066 -53.718 1.00 34.76 +ATOM 1626 C ASP B 99 7.036 56.611 -52.805 1.00 32.59 +ATOM 1627 O ASP B 99 7.281 57.835 -52.828 1.00 31.60 +ATOM 1628 CB ASP B 99 4.584 55.829 -52.926 1.00 34.67 +ATOM 1629 CG ASP B 99 4.399 54.356 -52.600 1.00 35.24 +ATOM 1630 OD1 ASP B 99 5.420 53.669 -52.353 1.00 32.71 +ATOM 1631 OD2 ASP B 99 3.253 53.869 -52.686 1.00 40.51 +ATOM 1632 N ASN B 100 7.685 55.702 -52.026 1.00 31.93 +ATOM 1633 CA ASN B 100 8.939 55.992 -51.232 1.00 30.10 +ATOM 1634 C ASN B 100 10.162 55.208 -51.702 1.00 27.75 +ATOM 1635 O ASN B 100 10.419 54.047 -51.296 1.00 26.05 +ATOM 1636 CB ASN B 100 8.766 55.841 -49.718 1.00 30.15 +ATOM 1637 CG ASN B 100 9.343 57.037 -48.930 1.00 33.53 +ATOM 1638 OD1 ASN B 100 9.026 57.182 -47.760 1.00 37.67 +ATOM 1639 ND2 ASN B 100 10.181 57.898 -49.571 1.00 36.67 +ATOM 1640 N VAL B 101 10.896 55.889 -52.579 1.00 23.52 +ATOM 1641 CA VAL B 101 12.030 55.317 -53.305 1.00 19.42 +ATOM 1642 C VAL B 101 13.074 56.460 -53.430 1.00 17.45 +ATOM 1643 O VAL B 101 12.697 57.638 -53.560 1.00 17.04 +ATOM 1644 CB VAL B 101 11.655 54.932 -54.680 1.00 19.06 +ATOM 1645 CG1 VAL B 101 12.769 55.233 -55.580 1.00 16.25 +ATOM 1646 CG2 VAL B 101 11.246 53.482 -54.761 1.00 16.36 +ATOM 1647 N TRP B 102 14.352 56.134 -53.434 1.00 13.17 +ATOM 1648 CA TRP B 102 15.408 57.181 -53.580 1.00 11.54 +ATOM 1649 C TRP B 102 16.058 57.307 -55.003 1.00 13.46 +ATOM 1650 O TRP B 102 15.952 56.363 -55.838 1.00 12.67 +ATOM 1651 CB TRP B 102 16.497 57.028 -52.477 1.00 10.48 +ATOM 1652 CG TRP B 102 17.507 58.185 -52.433 1.00 5.07 +ATOM 1653 CD1 TRP B 102 17.217 59.462 -52.217 1.00 7.38 +ATOM 1654 CD2 TRP B 102 18.941 58.100 -52.532 1.00 6.91 +ATOM 1655 NE1 TRP B 102 18.339 60.232 -52.206 1.00 12.31 +ATOM 1656 CE2 TRP B 102 19.437 59.423 -52.400 1.00 11.59 +ATOM 1657 CE3 TRP B 102 19.844 57.047 -52.618 1.00 2.04 +ATOM 1658 CZ2 TRP B 102 20.804 59.745 -52.437 1.00 9.18 +ATOM 1659 CZ3 TRP B 102 21.225 57.372 -52.720 1.00 12.39 +ATOM 1660 CH2 TRP B 102 21.678 58.744 -52.650 1.00 5.74 +ATOM 1661 N TRP B 103 16.737 58.440 -55.275 1.00 10.67 +ATOM 1662 CA TRP B 103 17.389 58.659 -56.531 1.00 11.92 +ATOM 1663 C TRP B 103 18.728 59.316 -56.402 1.00 12.65 +ATOM 1664 O TRP B 103 19.762 58.621 -56.390 1.00 9.75 +ATOM 1665 CB TRP B 103 16.594 59.594 -57.349 1.00 12.69 +ATOM 1666 CG TRP B 103 15.126 59.184 -57.268 1.00 16.33 +ATOM 1667 CD1 TRP B 103 14.267 59.483 -56.223 1.00 18.14 +ATOM 1668 CD2 TRP B 103 14.374 58.378 -58.206 1.00 10.68 +ATOM 1669 NE1 TRP B 103 12.989 58.940 -56.488 1.00 21.88 +ATOM 1670 CE2 TRP B 103 13.016 58.269 -57.681 1.00 16.85 +ATOM 1671 CE3 TRP B 103 14.674 57.779 -59.411 1.00 9.65 +ATOM 1672 CZ2 TRP B 103 12.003 57.597 -58.327 1.00 5.83 +ATOM 1673 CZ3 TRP B 103 13.686 57.072 -60.073 1.00 14.50 +ATOM 1674 CH2 TRP B 103 12.327 56.970 -59.508 1.00 16.82 +ATOM 1675 N HIS B 104 18.665 60.638 -56.254 1.00 12.02 +ATOM 1676 CA HIS B 104 19.857 61.491 -56.132 1.00 16.75 +ATOM 1677 C HIS B 104 20.012 62.383 -57.314 1.00 16.77 +ATOM 1678 O HIS B 104 19.530 62.037 -58.414 1.00 18.99 +ATOM 1679 CB HIS B 104 21.213 60.746 -55.925 1.00 16.62 +ATOM 1680 CG HIS B 104 22.336 61.642 -55.459 1.00 25.28 +ATOM 1681 ND1 HIS B 104 23.120 62.390 -56.337 1.00 29.30 +ATOM 1682 CD2 HIS B 104 22.773 61.953 -54.208 1.00 29.34 +ATOM 1683 CE1 HIS B 104 23.952 63.152 -55.647 1.00 29.76 +ATOM 1684 NE2 HIS B 104 23.782 62.891 -54.358 1.00 36.11 +ATOM 1685 N GLY B 105 20.739 63.493 -57.095 1.00 18.38 +ATOM 1686 CA GLY B 105 20.819 64.653 -58.034 1.00 16.22 +ATOM 1687 C GLY B 105 19.465 65.145 -58.513 1.00 16.19 +ATOM 1688 O GLY B 105 19.368 65.887 -59.512 1.00 19.12 +ATOM 1689 N LYS B 106 18.393 64.787 -57.799 1.00 14.02 +ATOM 1690 CA LYS B 106 17.084 65.062 -58.255 1.00 12.47 +ATOM 1691 C LYS B 106 16.345 65.731 -57.120 1.00 12.17 +ATOM 1692 O LYS B 106 16.776 65.679 -56.013 1.00 11.55 +ATOM 1693 CB LYS B 106 16.360 63.756 -58.710 1.00 13.14 +ATOM 1694 CG LYS B 106 16.797 63.278 -60.111 1.00 8.35 +ATOM 1695 CD LYS B 106 16.382 61.820 -60.425 1.00 11.82 +ATOM 1696 CE LYS B 106 17.092 61.326 -61.692 1.00 15.57 +ATOM 1697 NZ LYS B 106 18.235 60.490 -61.370 1.00 7.61 +ATOM 1698 N THR B 107 15.234 66.428 -57.401 1.00 13.15 +ATOM 1699 CA THR B 107 14.476 67.159 -56.381 1.00 8.49 +ATOM 1700 C THR B 107 13.231 67.590 -57.055 1.00 6.30 +ATOM 1701 O THR B 107 13.235 67.728 -58.277 1.00 5.01 +ATOM 1702 CB THR B 107 15.275 68.272 -55.782 1.00 8.54 +ATOM 1703 OG1 THR B 107 14.660 68.602 -54.511 1.00 14.67 +ATOM 1704 CG2 THR B 107 15.330 69.521 -56.648 1.00 9.67 +ATOM 1705 N CYS B 108 12.188 67.807 -56.306 1.00 4.27 +ATOM 1706 CA CYS B 108 10.876 68.141 -56.923 1.00 6.58 +ATOM 1707 C CYS B 108 10.353 69.553 -56.567 1.00 5.36 +ATOM 1708 O CYS B 108 10.907 70.226 -55.725 1.00 5.29 +ATOM 1709 CB CYS B 108 9.803 67.187 -56.465 1.00 6.72 +ATOM 1710 SG CYS B 108 10.094 65.385 -57.069 1.00 9.90 +ATOM 1711 N MET B 109 9.316 70.008 -57.246 1.00 5.12 +ATOM 1712 CA MET B 109 8.679 71.251 -56.801 1.00 7.91 +ATOM 1713 C MET B 109 7.433 71.379 -57.550 1.00 9.35 +ATOM 1714 O MET B 109 6.863 70.371 -58.066 1.00 8.73 +ATOM 1715 CB MET B 109 9.568 72.495 -57.063 1.00 4.69 +ATOM 1716 CG MET B 109 10.500 72.430 -58.287 1.00 4.57 +ATOM 1717 SD MET B 109 11.353 73.955 -58.699 1.00 14.05 +ATOM 1718 CE MET B 109 10.059 75.050 -58.966 1.00 5.69 +ATOM 1719 N TYR B 110 6.937 72.604 -57.591 1.00 9.58 +ATOM 1720 CA TYR B 110 5.757 72.850 -58.404 1.00 10.15 +ATOM 1721 C TYR B 110 5.902 74.323 -58.882 1.00 9.39 +ATOM 1722 O TYR B 110 6.311 75.097 -58.125 1.00 9.09 +ATOM 1723 CB TYR B 110 4.550 72.741 -57.565 1.00 7.44 +ATOM 1724 CG TYR B 110 4.372 71.414 -56.868 1.00 9.66 +ATOM 1725 CD1 TYR B 110 4.965 71.150 -55.616 1.00 6.00 +ATOM 1726 CD2 TYR B 110 3.577 70.425 -57.453 1.00 3.96 +ATOM 1727 CE1 TYR B 110 4.778 69.920 -54.962 1.00 12.85 +ATOM 1728 CE2 TYR B 110 3.408 69.212 -56.844 1.00 15.12 +ATOM 1729 CZ TYR B 110 3.977 68.950 -55.612 1.00 12.80 +ATOM 1730 OH TYR B 110 3.699 67.763 -55.123 1.00 5.30 +ATOM 1731 N GLY B 111 5.582 74.631 -60.131 1.00 8.70 +ATOM 1732 CA GLY B 111 5.484 75.996 -60.610 1.00 9.13 +ATOM 1733 C GLY B 111 6.866 76.655 -60.607 1.00 9.52 +ATOM 1734 O GLY B 111 7.889 75.991 -60.731 1.00 8.14 +ATOM 1735 N GLY B 112 6.873 77.960 -60.434 1.00 10.77 +ATOM 1736 CA GLY B 112 8.144 78.748 -60.544 1.00 13.18 +ATOM 1737 C GLY B 112 8.996 78.739 -61.797 1.00 11.17 +ATOM 1738 O GLY B 112 10.105 78.204 -61.791 1.00 13.11 +ATOM 1739 N ILE B 113 8.467 79.310 -62.878 1.00 11.24 +ATOM 1740 CA ILE B 113 9.169 79.449 -64.171 1.00 9.56 +ATOM 1741 C ILE B 113 8.519 80.518 -64.952 1.00 10.23 +ATOM 1742 O ILE B 113 7.281 80.661 -64.867 1.00 10.06 +ATOM 1743 CB ILE B 113 9.006 78.156 -64.984 1.00 8.61 +ATOM 1744 CG1 ILE B 113 7.580 77.622 -64.832 1.00 8.65 +ATOM 1745 CG2 ILE B 113 9.994 77.192 -64.406 1.00 6.90 +ATOM 1746 CD1 ILE B 113 7.313 76.166 -65.516 1.00 12.96 +ATOM 1747 N THR B 114 9.325 81.256 -65.725 1.00 10.16 +ATOM 1748 CA THR B 114 8.774 82.257 -66.629 1.00 11.15 +ATOM 1749 C THR B 114 9.670 82.465 -67.835 1.00 10.54 +ATOM 1750 O THR B 114 10.912 82.234 -67.805 1.00 11.15 +ATOM 1751 CB THR B 114 8.550 83.601 -65.914 1.00 13.35 +ATOM 1752 OG1 THR B 114 9.843 84.078 -65.478 1.00 16.18 +ATOM 1753 CG2 THR B 114 7.606 83.380 -64.728 1.00 7.66 +ATOM 1754 N LYS B 115 9.050 82.879 -68.928 1.00 9.49 +ATOM 1755 CA LYS B 115 9.785 83.011 -70.168 1.00 9.70 +ATOM 1756 C LYS B 115 10.811 84.122 -69.895 1.00 9.23 +ATOM 1757 O LYS B 115 10.503 85.183 -69.354 1.00 9.06 +ATOM 1758 CB LYS B 115 8.908 83.301 -71.387 1.00 10.49 +ATOM 1759 CG LYS B 115 8.038 82.187 -72.012 1.00 19.64 +ATOM 1760 CD LYS B 115 8.699 80.880 -72.386 1.00 19.57 +ATOM 1761 CE LYS B 115 9.221 80.970 -73.805 1.00 21.13 +ATOM 1762 NZ LYS B 115 8.195 80.572 -74.876 1.00 17.94 +ATOM 1763 N HIS B 116 12.071 83.790 -70.094 1.00 10.99 +ATOM 1764 CA HIS B 116 13.201 84.707 -69.864 1.00 10.07 +ATOM 1765 C HIS B 116 13.223 85.943 -70.791 1.00 12.52 +ATOM 1766 O HIS B 116 13.477 87.033 -70.303 1.00 9.87 +ATOM 1767 CB HIS B 116 14.447 83.988 -70.149 1.00 9.39 +ATOM 1768 CG HIS B 116 15.634 84.874 -70.122 1.00 10.83 +ATOM 1769 ND1 HIS B 116 15.658 86.065 -70.805 1.00 10.40 +ATOM 1770 CD2 HIS B 116 16.854 84.727 -69.554 1.00 7.08 +ATOM 1771 CE1 HIS B 116 16.851 86.627 -70.630 1.00 16.48 +ATOM 1772 NE2 HIS B 116 17.600 85.809 -69.915 1.00 13.80 +ATOM 1773 N GLU B 117 12.954 85.711 -72.095 1.00 14.09 +ATOM 1774 CA GLU B 117 13.008 86.715 -73.119 1.00 18.84 +ATOM 1775 C GLU B 117 12.160 87.878 -72.715 1.00 20.59 +ATOM 1776 O GLU B 117 10.973 87.724 -72.412 1.00 18.17 +ATOM 1777 CB GLU B 117 12.507 86.212 -74.453 1.00 19.37 +ATOM 1778 CG GLU B 117 13.333 85.008 -74.997 1.00 25.78 +ATOM 1779 CD GLU B 117 13.310 83.843 -74.035 1.00 27.77 +ATOM 1780 OE1 GLU B 117 12.223 83.466 -73.482 1.00 32.69 +ATOM 1781 OE2 GLU B 117 14.401 83.336 -73.758 1.00 33.27 +ATOM 1782 N GLY B 118 12.817 89.041 -72.711 1.00 22.37 +ATOM 1783 CA GLY B 118 12.149 90.322 -72.498 1.00 24.73 +ATOM 1784 C GLY B 118 11.132 90.259 -71.360 1.00 26.71 +ATOM 1785 O GLY B 118 9.886 90.422 -71.592 1.00 27.33 +ATOM 1786 N ASN B 119 11.679 89.909 -70.183 1.00 27.51 +ATOM 1787 CA ASN B 119 10.988 89.869 -68.887 1.00 29.14 +ATOM 1788 C ASN B 119 11.884 90.374 -67.752 1.00 29.31 +ATOM 1789 O ASN B 119 11.366 90.684 -66.681 1.00 30.05 +ATOM 1790 CB ASN B 119 10.432 88.477 -68.527 1.00 28.85 +ATOM 1791 CG ASN B 119 9.737 88.451 -67.164 1.00 29.52 +ATOM 1792 OD1 ASN B 119 8.930 89.342 -66.828 1.00 26.52 +ATOM 1793 ND2 ASN B 119 10.089 87.441 -66.339 1.00 26.90 +ATOM 1794 N HIS B 120 13.196 90.450 -67.971 1.00 28.78 +ATOM 1795 CA HIS B 120 14.067 91.078 -66.995 1.00 29.01 +ATOM 1796 C HIS B 120 14.113 92.632 -67.214 1.00 29.57 +ATOM 1797 O HIS B 120 13.477 93.145 -68.150 1.00 28.35 +ATOM 1798 CB HIS B 120 15.447 90.446 -66.999 1.00 27.87 +ATOM 1799 CG HIS B 120 15.452 88.993 -66.670 1.00 27.03 +ATOM 1800 ND1 HIS B 120 16.619 88.308 -66.412 1.00 24.92 +ATOM 1801 CD2 HIS B 120 14.451 88.070 -66.614 1.00 27.21 +ATOM 1802 CE1 HIS B 120 16.339 87.035 -66.170 1.00 25.59 +ATOM 1803 NE2 HIS B 120 15.024 86.861 -66.280 1.00 24.73 +ATOM 1804 N PHE B 121 14.850 93.346 -66.342 1.00 30.72 +ATOM 1805 CA PHE B 121 14.986 94.839 -66.354 1.00 30.52 +ATOM 1806 C PHE B 121 16.146 95.390 -67.176 1.00 31.96 +ATOM 1807 O PHE B 121 17.125 94.668 -67.533 1.00 28.89 +ATOM 1808 CB PHE B 121 15.031 95.395 -64.915 1.00 30.37 +ATOM 1809 CG PHE B 121 13.773 95.020 -64.070 1.00 32.98 +ATOM 1810 CD1 PHE B 121 13.731 93.846 -63.346 1.00 29.42 +ATOM 1811 CD2 PHE B 121 12.650 95.835 -64.060 1.00 31.22 +ATOM 1812 CE1 PHE B 121 12.612 93.474 -62.648 1.00 29.11 +ATOM 1813 CE2 PHE B 121 11.490 95.513 -63.325 1.00 31.61 +ATOM 1814 CZ PHE B 121 11.449 94.340 -62.621 1.00 33.06 +ATOM 1815 N ASP B 122 16.012 96.696 -67.433 1.00 33.06 +ATOM 1816 CA ASP B 122 17.021 97.532 -68.102 1.00 35.47 +ATOM 1817 C ASP B 122 18.478 97.100 -67.971 1.00 36.30 +ATOM 1818 O ASP B 122 19.023 96.501 -68.922 1.00 36.41 +ATOM 1819 CB ASP B 122 16.832 98.948 -67.623 1.00 35.80 +ATOM 1820 CG ASP B 122 15.368 99.286 -67.473 1.00 37.96 +ATOM 1821 OD1 ASP B 122 14.704 99.441 -68.516 1.00 33.41 +ATOM 1822 OD2 ASP B 122 14.876 99.334 -66.319 1.00 41.53 +ATOM 1823 N ASN B 123 19.109 97.411 -66.826 1.00 36.90 +ATOM 1824 CA ASN B 123 20.581 97.164 -66.654 1.00 38.14 +ATOM 1825 C ASN B 123 20.949 96.369 -65.397 1.00 37.63 +ATOM 1826 O ASN B 123 21.938 96.646 -64.728 1.00 37.21 +ATOM 1827 CB ASN B 123 21.380 98.488 -66.751 1.00 38.59 +ATOM 1828 CG ASN B 123 20.858 99.394 -67.885 1.00 40.63 +ATOM 1829 OD1 ASN B 123 20.748 98.955 -69.059 1.00 38.53 +ATOM 1830 ND2 ASN B 123 20.479 100.644 -67.525 1.00 41.94 +ATOM 1831 N GLY B 124 20.147 95.340 -65.127 1.00 38.07 +ATOM 1832 CA GLY B 124 20.142 94.651 -63.830 1.00 36.81 +ATOM 1833 C GLY B 124 19.411 95.286 -62.633 1.00 35.66 +ATOM 1834 O GLY B 124 19.419 94.723 -61.534 1.00 36.43 +ATOM 1835 N ASN B 125 18.789 96.454 -62.805 1.00 34.47 +ATOM 1836 CA ASN B 125 17.963 97.006 -61.726 1.00 31.69 +ATOM 1837 C ASN B 125 16.999 95.950 -61.192 1.00 30.35 +ATOM 1838 O ASN B 125 16.532 95.069 -61.946 1.00 29.46 +ATOM 1839 CB ASN B 125 17.196 98.203 -62.233 1.00 31.89 +ATOM 1840 CG ASN B 125 18.067 99.117 -63.058 1.00 30.31 +ATOM 1841 OD1 ASN B 125 19.126 99.578 -62.604 1.00 32.28 +ATOM 1842 ND2 ASN B 125 17.651 99.357 -64.282 1.00 27.13 +ATOM 1843 N LEU B 126 16.716 96.038 -59.894 1.00 28.25 +ATOM 1844 CA LEU B 126 15.776 95.134 -59.194 1.00 25.70 +ATOM 1845 C LEU B 126 14.576 95.936 -58.726 1.00 25.19 +ATOM 1846 O LEU B 126 14.705 97.120 -58.351 1.00 24.59 +ATOM 1847 CB LEU B 126 16.428 94.546 -57.965 1.00 22.39 +ATOM 1848 CG LEU B 126 17.691 93.714 -58.205 1.00 25.21 +ATOM 1849 CD1 LEU B 126 18.909 94.566 -57.829 1.00 21.63 +ATOM 1850 CD2 LEU B 126 17.725 92.365 -57.395 1.00 14.86 +ATOM 1851 N GLN B 127 13.438 95.266 -58.681 1.00 24.03 +ATOM 1852 CA GLN B 127 12.162 95.869 -58.291 1.00 23.82 +ATOM 1853 C GLN B 127 11.867 95.662 -56.816 1.00 21.33 +ATOM 1854 O GLN B 127 12.310 94.690 -56.213 1.00 23.19 +ATOM 1855 CB GLN B 127 11.088 95.236 -59.159 1.00 24.51 +ATOM 1856 CG GLN B 127 9.693 95.720 -59.004 1.00 23.80 +ATOM 1857 CD GLN B 127 9.518 97.090 -59.486 1.00 19.47 +ATOM 1858 OE1 GLN B 127 9.931 97.432 -60.602 1.00 16.64 +ATOM 1859 NE2 GLN B 127 8.884 97.934 -58.638 1.00 18.42 +ATOM 1860 N ASN B 128 11.174 96.586 -56.197 1.00 18.24 +ATOM 1861 CA ASN B 128 10.876 96.414 -54.808 1.00 16.74 +ATOM 1862 C ASN B 128 9.400 96.250 -54.537 1.00 14.86 +ATOM 1863 O ASN B 128 8.579 96.911 -55.087 1.00 13.35 +ATOM 1864 CB ASN B 128 11.460 97.541 -54.027 1.00 17.06 +ATOM 1865 CG ASN B 128 12.946 97.437 -53.892 1.00 22.92 +ATOM 1866 OD1 ASN B 128 13.540 96.484 -53.243 1.00 27.41 +ATOM 1867 ND2 ASN B 128 13.598 98.411 -54.478 1.00 23.80 +ATOM 1868 N VAL B 129 9.079 95.342 -53.647 1.00 15.83 +ATOM 1869 CA VAL B 129 7.672 94.996 -53.374 1.00 12.49 +ATOM 1870 C VAL B 129 7.427 95.137 -51.888 1.00 12.76 +ATOM 1871 O VAL B 129 8.068 94.511 -51.012 1.00 12.57 +ATOM 1872 CB VAL B 129 7.312 93.651 -53.890 1.00 11.86 +ATOM 1873 CG1 VAL B 129 5.859 93.312 -53.630 1.00 13.98 +ATOM 1874 CG2 VAL B 129 7.557 93.552 -55.345 1.00 12.23 +ATOM 1875 N LEU B 130 6.505 96.028 -51.600 1.00 12.53 +ATOM 1876 CA LEU B 130 6.116 96.238 -50.255 1.00 14.17 +ATOM 1877 C LEU B 130 5.396 95.053 -49.567 1.00 15.01 +ATOM 1878 O LEU B 130 4.605 94.357 -50.183 1.00 12.94 +ATOM 1879 CB LEU B 130 5.234 97.449 -50.208 1.00 13.01 +ATOM 1880 CG LEU B 130 4.670 97.861 -48.845 1.00 13.37 +ATOM 1881 CD1 LEU B 130 5.718 98.086 -47.935 1.00 17.50 +ATOM 1882 CD2 LEU B 130 3.956 99.214 -49.054 1.00 14.42 +ATOM 1883 N VAL B 131 5.654 94.887 -48.273 1.00 15.72 +ATOM 1884 CA VAL B 131 4.900 93.944 -47.502 1.00 17.44 +ATOM 1885 C VAL B 131 4.422 94.588 -46.227 1.00 17.65 +ATOM 1886 O VAL B 131 5.232 94.875 -45.390 1.00 18.45 +ATOM 1887 CB VAL B 131 5.732 92.787 -47.129 1.00 17.83 +ATOM 1888 CG1 VAL B 131 4.857 91.621 -46.696 1.00 20.26 +ATOM 1889 CG2 VAL B 131 6.479 92.304 -48.370 1.00 21.52 +ATOM 1890 N ARG B 132 3.096 94.764 -46.065 1.00 17.10 +ATOM 1891 CA ARG B 132 2.514 95.230 -44.837 1.00 16.49 +ATOM 1892 C ARG B 132 2.250 94.041 -43.951 1.00 16.38 +ATOM 1893 O ARG B 132 1.486 93.128 -44.288 1.00 17.66 +ATOM 1894 CB ARG B 132 1.233 96.053 -45.158 1.00 17.64 +ATOM 1895 CG ARG B 132 1.533 97.451 -45.817 1.00 19.05 +ATOM 1896 CD ARG B 132 0.175 98.171 -46.138 1.00 22.16 +ATOM 1897 NE ARG B 132 0.272 99.465 -46.820 1.00 26.61 +ATOM 1898 CZ ARG B 132 1.090 100.473 -46.477 1.00 28.63 +ATOM 1899 NH1 ARG B 132 1.978 100.343 -45.482 1.00 24.59 +ATOM 1900 NH2 ARG B 132 1.025 101.621 -47.167 1.00 26.04 +ATOM 1901 N VAL B 133 2.899 93.957 -42.793 1.00 17.40 +ATOM 1902 CA VAL B 133 2.578 92.864 -41.856 1.00 17.03 +ATOM 1903 C VAL B 133 1.515 93.263 -40.800 1.00 18.71 +ATOM 1904 O VAL B 133 1.548 94.406 -40.251 1.00 20.36 +ATOM 1905 CB VAL B 133 3.822 92.297 -41.244 1.00 16.70 +ATOM 1906 CG1 VAL B 133 3.556 90.928 -40.665 1.00 16.96 +ATOM 1907 CG2 VAL B 133 4.932 92.191 -42.356 1.00 16.40 +ATOM 1908 N TYR B 134 0.524 92.392 -40.573 1.00 15.25 +ATOM 1909 CA TYR B 134 -0.435 92.626 -39.494 1.00 14.39 +ATOM 1910 C TYR B 134 -0.391 91.550 -38.377 1.00 14.65 +ATOM 1911 O TYR B 134 -0.665 90.379 -38.641 1.00 16.82 +ATOM 1912 CB TYR B 134 -1.813 92.708 -40.093 1.00 12.80 +ATOM 1913 CG TYR B 134 -1.924 93.732 -41.220 1.00 11.35 +ATOM 1914 CD1 TYR B 134 -1.179 93.601 -42.391 1.00 13.80 +ATOM 1915 CD2 TYR B 134 -2.725 94.806 -41.095 1.00 9.74 +ATOM 1916 CE1 TYR B 134 -1.221 94.530 -43.377 1.00 12.88 +ATOM 1917 CE2 TYR B 134 -2.824 95.757 -42.071 1.00 12.15 +ATOM 1918 CZ TYR B 134 -2.126 95.645 -43.251 1.00 15.95 +ATOM 1919 OH TYR B 134 -2.229 96.681 -44.278 1.00 10.49 +ATOM 1920 N GLU B 135 -0.109 91.959 -37.145 1.00 12.49 +ATOM 1921 CA GLU B 135 -0.117 91.142 -35.939 1.00 11.29 +ATOM 1922 C GLU B 135 -1.349 91.598 -35.210 1.00 11.63 +ATOM 1923 O GLU B 135 -1.486 92.793 -34.824 1.00 11.38 +ATOM 1924 CB GLU B 135 1.158 91.467 -35.102 1.00 6.45 +ATOM 1925 CG GLU B 135 2.327 91.503 -35.961 1.00 9.85 +ATOM 1926 CD GLU B 135 3.631 91.477 -35.138 1.00 15.83 +ATOM 1927 OE1 GLU B 135 3.927 90.356 -34.611 1.00 17.06 +ATOM 1928 OE2 GLU B 135 4.251 92.551 -34.974 1.00 8.29 +ATOM 1929 N ASN B 136 -2.278 90.671 -35.064 1.00 13.39 +ATOM 1930 CA ASN B 136 -3.520 90.942 -34.395 1.00 14.33 +ATOM 1931 C ASN B 136 -4.244 92.175 -34.980 1.00 15.19 +ATOM 1932 O ASN B 136 -4.798 92.970 -34.222 1.00 15.12 +ATOM 1933 CB ASN B 136 -3.238 91.057 -32.887 1.00 13.00 +ATOM 1934 CG ASN B 136 -2.793 89.706 -32.317 1.00 15.23 +ATOM 1935 OD1 ASN B 136 -3.528 88.730 -32.438 1.00 16.81 +ATOM 1936 ND2 ASN B 136 -1.577 89.630 -31.783 1.00 8.97 +ATOM 1937 N LYS B 137 -4.207 92.305 -36.305 1.00 15.54 +ATOM 1938 CA LYS B 137 -4.813 93.461 -36.993 1.00 16.83 +ATOM 1939 C LYS B 137 -4.002 94.796 -36.861 1.00 17.35 +ATOM 1940 O LYS B 137 -4.584 95.859 -36.880 1.00 17.81 +ATOM 1941 CB LYS B 137 -6.211 93.705 -36.484 1.00 16.90 +ATOM 1942 CG LYS B 137 -7.126 92.573 -36.869 1.00 17.32 +ATOM 1943 CD LYS B 137 -8.365 92.709 -36.102 1.00 16.98 +ATOM 1944 CE LYS B 137 -9.354 91.606 -36.404 1.00 13.15 +ATOM 1945 NZ LYS B 137 -9.922 91.819 -37.745 1.00 15.50 +ATOM 1946 N ARG B 138 -2.684 94.771 -36.745 1.00 16.45 +ATOM 1947 CA ARG B 138 -2.027 96.073 -36.683 1.00 16.54 +ATOM 1948 C ARG B 138 -0.818 96.168 -37.593 1.00 15.22 +ATOM 1949 O ARG B 138 -0.110 95.183 -37.825 1.00 11.80 +ATOM 1950 CB ARG B 138 -1.701 96.347 -35.235 1.00 18.53 +ATOM 1951 CG ARG B 138 -2.889 96.118 -34.246 1.00 17.08 +ATOM 1952 CD ARG B 138 -2.777 97.008 -32.987 1.00 23.06 +ATOM 1953 NE ARG B 138 -3.823 96.655 -32.002 1.00 22.86 +ATOM 1954 CZ ARG B 138 -4.245 97.403 -31.003 1.00 20.73 +ATOM 1955 NH1 ARG B 138 -3.748 98.619 -30.789 1.00 28.49 +ATOM 1956 NH2 ARG B 138 -5.168 96.938 -30.191 1.00 21.56 +ATOM 1957 N ASN B 139 -0.613 97.325 -38.231 1.00 14.96 +ATOM 1958 CA ASN B 139 0.519 97.337 -39.218 1.00 12.56 +ATOM 1959 C ASN B 139 1.790 97.520 -38.443 1.00 12.18 +ATOM 1960 O ASN B 139 2.277 98.658 -38.204 1.00 12.06 +ATOM 1961 CB ASN B 139 0.269 98.289 -40.419 1.00 12.40 +ATOM 1962 CG ASN B 139 1.417 98.285 -41.448 1.00 12.13 +ATOM 1963 OD1 ASN B 139 1.525 99.198 -42.291 1.00 5.69 +ATOM 1964 ND2 ASN B 139 2.212 97.187 -41.462 1.00 8.79 +ATOM 1965 N THR B 140 2.331 96.396 -37.975 1.00 9.99 +ATOM 1966 CA THR B 140 3.434 96.455 -37.026 1.00 10.22 +ATOM 1967 C THR B 140 4.735 96.731 -37.764 1.00 10.78 +ATOM 1968 O THR B 140 5.424 97.718 -37.508 1.00 10.37 +ATOM 1969 CB THR B 140 3.592 95.116 -36.234 1.00 11.20 +ATOM 1970 OG1 THR B 140 3.922 94.053 -37.120 1.00 10.26 +ATOM 1971 CG2 THR B 140 2.394 94.746 -35.594 1.00 2.00 +ATOM 1972 N ILE B 141 4.992 95.880 -38.747 1.00 11.81 +ATOM 1973 CA ILE B 141 6.255 95.790 -39.452 1.00 10.72 +ATOM 1974 C ILE B 141 5.875 95.830 -40.951 1.00 12.42 +ATOM 1975 O ILE B 141 4.781 95.385 -41.355 1.00 7.30 +ATOM 1976 CB ILE B 141 7.065 94.510 -39.006 1.00 11.91 +ATOM 1977 CG1 ILE B 141 8.147 94.211 -40.039 1.00 8.86 +ATOM 1978 CG2 ILE B 141 6.128 93.292 -38.739 1.00 12.28 +ATOM 1979 CD1 ILE B 141 9.167 95.493 -40.257 1.00 3.62 +ATOM 1980 N SER B 142 6.709 96.523 -41.742 1.00 14.48 +ATOM 1981 CA SER B 142 6.628 96.591 -43.249 1.00 13.70 +ATOM 1982 C SER B 142 8.025 96.659 -43.904 1.00 13.12 +ATOM 1983 O SER B 142 8.828 97.511 -43.611 1.00 11.14 +ATOM 1984 CB SER B 142 5.924 97.861 -43.653 1.00 15.53 +ATOM 1985 OG SER B 142 4.702 98.005 -42.923 1.00 14.03 +ATOM 1986 N PHE B 143 8.274 95.801 -44.875 1.00 11.99 +ATOM 1987 CA PHE B 143 9.587 95.706 -45.468 1.00 11.37 +ATOM 1988 C PHE B 143 9.326 95.531 -46.924 1.00 11.45 +ATOM 1989 O PHE B 143 8.239 95.761 -47.315 1.00 12.79 +ATOM 1990 CB PHE B 143 10.301 94.526 -44.890 1.00 10.71 +ATOM 1991 CG PHE B 143 9.560 93.219 -45.002 1.00 9.49 +ATOM 1992 CD1 PHE B 143 10.106 92.186 -45.648 1.00 18.65 +ATOM 1993 CD2 PHE B 143 8.331 93.022 -44.396 1.00 19.43 +ATOM 1994 CE1 PHE B 143 9.481 90.991 -45.773 1.00 12.40 +ATOM 1995 CE2 PHE B 143 7.697 91.820 -44.463 1.00 19.98 +ATOM 1996 CZ PHE B 143 8.272 90.796 -45.184 1.00 14.91 +ATOM 1997 N GLU B 144 10.294 95.092 -47.693 1.00 13.00 +ATOM 1998 CA GLU B 144 10.170 94.924 -49.116 1.00 14.00 +ATOM 1999 C GLU B 144 10.976 93.757 -49.637 1.00 15.25 +ATOM 2000 O GLU B 144 11.881 93.239 -49.002 1.00 15.56 +ATOM 2001 CB GLU B 144 10.675 96.141 -49.862 1.00 15.88 +ATOM 2002 CG GLU B 144 9.759 97.382 -49.850 1.00 16.61 +ATOM 2003 CD GLU B 144 10.582 98.650 -50.076 1.00 25.88 +ATOM 2004 OE1 GLU B 144 10.004 99.734 -50.402 1.00 24.45 +ATOM 2005 OE2 GLU B 144 11.836 98.527 -49.921 1.00 27.33 +ATOM 2006 N VAL B 145 10.655 93.342 -50.842 1.00 16.09 +ATOM 2007 CA VAL B 145 11.274 92.161 -51.363 1.00 16.73 +ATOM 2008 C VAL B 145 11.813 92.517 -52.690 1.00 16.25 +ATOM 2009 O VAL B 145 11.346 93.406 -53.306 1.00 17.89 +ATOM 2010 CB VAL B 145 10.275 91.022 -51.474 1.00 14.60 +ATOM 2011 CG1 VAL B 145 9.897 90.667 -50.134 1.00 16.65 +ATOM 2012 CG2 VAL B 145 8.988 91.435 -52.283 1.00 15.99 +ATOM 2013 N GLN B 146 12.814 91.803 -53.152 1.00 17.11 +ATOM 2014 CA GLN B 146 13.408 92.204 -54.403 1.00 15.52 +ATOM 2015 C GLN B 146 13.434 91.066 -55.360 1.00 14.76 +ATOM 2016 O GLN B 146 13.734 89.925 -54.991 1.00 12.62 +ATOM 2017 CB GLN B 146 14.852 92.695 -54.164 1.00 15.29 +ATOM 2018 CG GLN B 146 14.915 93.883 -53.203 1.00 15.56 +ATOM 2019 CD GLN B 146 16.273 94.492 -53.179 1.00 18.50 +ATOM 2020 OE1 GLN B 146 17.342 93.781 -53.079 1.00 18.79 +ATOM 2021 NE2 GLN B 146 16.291 95.800 -53.332 1.00 18.71 +ATOM 2022 N THR B 147 13.218 91.384 -56.629 1.00 14.53 +ATOM 2023 CA THR B 147 13.246 90.289 -57.663 1.00 12.61 +ATOM 2024 C THR B 147 13.786 90.853 -59.005 1.00 11.23 +ATOM 2025 O THR B 147 13.910 92.079 -59.168 1.00 10.99 +ATOM 2026 CB THR B 147 11.877 89.794 -57.949 1.00 11.13 +ATOM 2027 OG1 THR B 147 11.982 88.639 -58.863 1.00 11.61 +ATOM 2028 CG2 THR B 147 11.081 90.946 -58.616 1.00 5.83 +ATOM 2029 N ASP B 148 14.115 89.978 -59.937 1.00 10.18 +ATOM 2030 CA ASP B 148 14.563 90.373 -61.257 1.00 10.48 +ATOM 2031 C ASP B 148 13.474 90.219 -62.298 1.00 11.60 +ATOM 2032 O ASP B 148 13.622 90.804 -63.393 1.00 12.41 +ATOM 2033 CB ASP B 148 15.841 89.592 -61.685 1.00 9.84 +ATOM 2034 CG ASP B 148 15.558 88.075 -61.807 1.00 11.48 +ATOM 2035 OD1 ASP B 148 16.421 87.265 -62.192 1.00 4.81 +ATOM 2036 OD2 ASP B 148 14.466 87.683 -61.423 1.00 7.10 +ATOM 2037 N LYS B 149 12.332 89.534 -61.997 1.00 11.88 +ATOM 2038 CA LYS B 149 11.258 89.381 -62.974 1.00 10.08 +ATOM 2039 C LYS B 149 10.382 90.661 -63.193 1.00 11.09 +ATOM 2040 O LYS B 149 10.161 91.470 -62.235 1.00 12.10 +ATOM 2041 CB LYS B 149 10.389 88.174 -62.594 1.00 11.55 +ATOM 2042 CG LYS B 149 11.188 87.045 -61.819 1.00 7.50 +ATOM 2043 CD LYS B 149 12.368 86.532 -62.637 1.00 2.00 +ATOM 2044 CE LYS B 149 12.881 85.112 -62.243 1.00 3.24 +ATOM 2045 NZ LYS B 149 13.152 84.927 -60.827 1.00 2.00 +ATOM 2046 N LYS B 150 9.764 90.813 -64.379 1.00 10.58 +ATOM 2047 CA LYS B 150 8.923 92.106 -64.677 1.00 9.53 +ATOM 2048 C LYS B 150 7.539 91.632 -64.457 1.00 11.23 +ATOM 2049 O LYS B 150 6.500 92.418 -64.529 1.00 10.14 +ATOM 2050 CB LYS B 150 9.052 92.532 -66.136 1.00 4.52 +ATOM 2051 CG LYS B 150 8.851 94.008 -66.451 1.00 13.20 +ATOM 2052 CD LYS B 150 9.400 94.300 -67.839 1.00 9.55 +ATOM 2053 CE LYS B 150 10.997 94.288 -67.822 1.00 4.98 +ATOM 2054 NZ LYS B 150 11.424 94.556 -69.223 1.00 4.30 +ATOM 2055 N SER B 151 7.503 90.300 -64.323 1.00 9.23 +ATOM 2056 CA SER B 151 6.316 89.645 -63.928 1.00 10.30 +ATOM 2057 C SER B 151 6.768 88.289 -63.338 1.00 11.72 +ATOM 2058 O SER B 151 7.337 87.448 -64.084 1.00 8.10 +ATOM 2059 CB SER B 151 5.377 89.450 -65.116 1.00 10.96 +ATOM 2060 OG SER B 151 4.585 88.212 -64.909 1.00 14.65 +ATOM 2061 N VAL B 152 6.455 88.057 -62.037 1.00 11.10 +ATOM 2062 CA VAL B 152 7.048 86.941 -61.284 1.00 9.74 +ATOM 2063 C VAL B 152 6.031 86.059 -60.641 1.00 10.99 +ATOM 2064 O VAL B 152 4.885 86.505 -60.445 1.00 6.61 +ATOM 2065 CB VAL B 152 7.801 87.481 -60.116 1.00 9.35 +ATOM 2066 CG1 VAL B 152 6.878 88.376 -59.353 1.00 11.35 +ATOM 2067 CG2 VAL B 152 8.253 86.384 -59.300 1.00 13.03 +ATOM 2068 N THR B 153 6.510 84.848 -60.248 1.00 11.20 +ATOM 2069 CA THR B 153 5.698 83.768 -59.709 1.00 11.26 +ATOM 2070 C THR B 153 5.340 84.185 -58.299 1.00 12.21 +ATOM 2071 O THR B 153 6.251 84.416 -57.503 1.00 12.96 +ATOM 2072 CB THR B 153 6.433 82.432 -59.655 1.00 11.29 +ATOM 2073 OG1 THR B 153 7.814 82.597 -59.311 1.00 11.34 +ATOM 2074 CG2 THR B 153 6.466 81.805 -60.952 1.00 12.78 +ATOM 2075 N ALA B 154 4.019 84.290 -57.955 1.00 12.08 +ATOM 2076 CA ALA B 154 3.649 84.533 -56.565 1.00 9.26 +ATOM 2077 C ALA B 154 4.533 83.702 -55.618 1.00 11.16 +ATOM 2078 O ALA B 154 4.940 84.181 -54.553 1.00 12.36 +ATOM 2079 CB ALA B 154 2.205 84.209 -56.320 1.00 9.88 +ATOM 2080 N GLN B 155 4.785 82.440 -55.964 1.00 12.24 +ATOM 2081 CA GLN B 155 5.619 81.588 -55.156 1.00 11.20 +ATOM 2082 C GLN B 155 6.899 82.299 -54.858 1.00 11.78 +ATOM 2083 O GLN B 155 7.191 82.525 -53.686 1.00 12.77 +ATOM 2084 CB GLN B 155 5.908 80.251 -55.863 1.00 11.22 +ATOM 2085 CG GLN B 155 6.855 79.389 -55.121 1.00 9.44 +ATOM 2086 CD GLN B 155 6.851 78.024 -55.598 1.00 12.25 +ATOM 2087 OE1 GLN B 155 7.563 77.137 -55.072 1.00 14.74 +ATOM 2088 NE2 GLN B 155 6.021 77.785 -56.576 1.00 12.35 +ATOM 2089 N GLU B 156 7.640 82.714 -55.879 1.00 12.68 +ATOM 2090 CA GLU B 156 8.891 83.439 -55.654 1.00 11.50 +ATOM 2091 C GLU B 156 8.637 84.443 -54.618 1.00 10.38 +ATOM 2092 O GLU B 156 9.384 84.522 -53.634 1.00 12.43 +ATOM 2093 CB GLU B 156 9.405 84.209 -56.862 1.00 11.73 +ATOM 2094 CG GLU B 156 10.798 84.824 -56.532 1.00 10.22 +ATOM 2095 CD GLU B 156 11.506 85.410 -57.710 1.00 10.70 +ATOM 2096 OE1 GLU B 156 12.296 86.337 -57.499 1.00 10.68 +ATOM 2097 OE2 GLU B 156 11.198 85.056 -58.862 1.00 10.69 +ATOM 2098 N LEU B 157 7.605 85.247 -54.803 1.00 9.38 +ATOM 2099 CA LEU B 157 7.452 86.402 -53.926 1.00 6.92 +ATOM 2100 C LEU B 157 7.151 85.981 -52.523 1.00 9.33 +ATOM 2101 O LEU B 157 7.821 86.443 -51.555 1.00 7.71 +ATOM 2102 CB LEU B 157 6.296 87.275 -54.392 1.00 7.19 +ATOM 2103 CG LEU B 157 6.432 88.273 -55.528 1.00 4.70 +ATOM 2104 CD1 LEU B 157 5.233 89.109 -55.484 1.00 9.57 +ATOM 2105 CD2 LEU B 157 7.750 89.060 -55.364 1.00 2.23 +ATOM 2106 N ASP B 158 6.125 85.108 -52.393 1.00 6.81 +ATOM 2107 CA ASP B 158 5.819 84.524 -51.116 1.00 9.26 +ATOM 2108 C ASP B 158 7.054 84.005 -50.379 1.00 9.19 +ATOM 2109 O ASP B 158 7.252 84.374 -49.231 1.00 8.82 +ATOM 2110 CB ASP B 158 4.784 83.418 -51.365 1.00 11.98 +ATOM 2111 CG ASP B 158 4.422 82.679 -50.145 1.00 16.30 +ATOM 2112 OD1 ASP B 158 3.748 83.262 -49.219 1.00 14.32 +ATOM 2113 OD2 ASP B 158 4.880 81.525 -50.123 1.00 19.46 +ATOM 2114 N ILE B 159 7.863 83.122 -51.007 1.00 9.30 +ATOM 2115 CA ILE B 159 8.998 82.477 -50.346 1.00 8.37 +ATOM 2116 C ILE B 159 9.803 83.588 -49.644 1.00 10.33 +ATOM 2117 O ILE B 159 9.997 83.623 -48.443 1.00 7.57 +ATOM 2118 CB ILE B 159 9.929 81.735 -51.351 1.00 11.06 +ATOM 2119 CG1 ILE B 159 9.363 80.388 -51.909 1.00 7.96 +ATOM 2120 CG2 ILE B 159 11.177 81.314 -50.633 1.00 9.39 +ATOM 2121 CD1 ILE B 159 7.844 80.183 -51.454 1.00 17.04 +ATOM 2122 N LYS B 160 10.165 84.572 -50.452 1.00 11.82 +ATOM 2123 CA LYS B 160 11.039 85.659 -50.114 1.00 11.64 +ATOM 2124 C LYS B 160 10.470 86.359 -48.872 1.00 11.98 +ATOM 2125 O LYS B 160 11.216 86.627 -47.920 1.00 12.74 +ATOM 2126 CB LYS B 160 11.194 86.610 -51.340 1.00 12.67 +ATOM 2127 CG LYS B 160 12.181 86.122 -52.431 1.00 9.61 +ATOM 2128 CD LYS B 160 12.580 87.203 -53.487 1.00 11.23 +ATOM 2129 CE LYS B 160 13.616 86.635 -54.541 1.00 9.99 +ATOM 2130 NZ LYS B 160 14.115 87.376 -55.820 1.00 5.35 +ATOM 2131 N ALA B 161 9.146 86.534 -48.838 1.00 12.01 +ATOM 2132 CA ALA B 161 8.426 87.120 -47.715 1.00 11.13 +ATOM 2133 C ALA B 161 8.716 86.295 -46.441 1.00 11.55 +ATOM 2134 O ALA B 161 9.305 86.799 -45.452 1.00 9.66 +ATOM 2135 CB ALA B 161 6.886 87.065 -48.056 1.00 12.32 +ATOM 2136 N ARG B 162 8.197 85.055 -46.442 1.00 11.54 +ATOM 2137 CA ARG B 162 8.422 84.079 -45.400 1.00 9.79 +ATOM 2138 C ARG B 162 9.892 83.993 -44.978 1.00 9.42 +ATOM 2139 O ARG B 162 10.168 84.068 -43.811 1.00 10.61 +ATOM 2140 CB ARG B 162 7.896 82.740 -45.885 1.00 10.88 +ATOM 2141 CG ARG B 162 6.352 82.681 -45.804 1.00 13.06 +ATOM 2142 CD ARG B 162 5.850 81.273 -46.220 1.00 10.66 +ATOM 2143 NE ARG B 162 4.394 81.194 -46.520 1.00 10.75 +ATOM 2144 CZ ARG B 162 3.785 80.040 -46.788 1.00 9.56 +ATOM 2145 NH1 ARG B 162 4.494 78.951 -46.798 1.00 8.33 +ATOM 2146 NH2 ARG B 162 2.508 79.945 -47.064 1.00 10.35 +ATOM 2147 N ASN B 163 10.835 83.795 -45.876 1.00 10.21 +ATOM 2148 CA ASN B 163 12.235 83.716 -45.525 1.00 12.67 +ATOM 2149 C ASN B 163 12.604 84.864 -44.587 1.00 15.05 +ATOM 2150 O ASN B 163 13.316 84.622 -43.558 1.00 17.57 +ATOM 2151 CB ASN B 163 13.070 83.786 -46.788 1.00 14.36 +ATOM 2152 CG ASN B 163 14.512 83.980 -46.551 1.00 14.15 +ATOM 2153 OD1 ASN B 163 15.211 83.055 -46.280 1.00 11.96 +ATOM 2154 ND2 ASN B 163 15.004 85.206 -46.822 1.00 24.48 +ATOM 2155 N PHE B 164 12.080 86.093 -44.849 1.00 15.44 +ATOM 2156 CA PHE B 164 12.399 87.286 -44.019 1.00 15.88 +ATOM 2157 C PHE B 164 11.749 87.102 -42.681 1.00 16.37 +ATOM 2158 O PHE B 164 12.455 87.126 -41.657 1.00 16.67 +ATOM 2159 CB PHE B 164 11.861 88.609 -44.588 1.00 17.00 +ATOM 2160 CG PHE B 164 12.462 89.877 -43.968 1.00 14.90 +ATOM 2161 CD1 PHE B 164 13.725 90.325 -44.338 1.00 13.56 +ATOM 2162 CD2 PHE B 164 11.668 90.727 -43.203 1.00 15.63 +ATOM 2163 CE1 PHE B 164 14.224 91.559 -43.866 1.00 13.87 +ATOM 2164 CE2 PHE B 164 12.157 91.868 -42.730 1.00 19.60 +ATOM 2165 CZ PHE B 164 13.479 92.294 -43.064 1.00 18.93 +ATOM 2166 N LEU B 165 10.410 86.953 -42.669 1.00 15.37 +ATOM 2167 CA LEU B 165 9.702 86.666 -41.401 1.00 13.55 +ATOM 2168 C LEU B 165 10.424 85.562 -40.539 1.00 13.06 +ATOM 2169 O LEU B 165 10.520 85.713 -39.307 1.00 11.08 +ATOM 2170 CB LEU B 165 8.245 86.377 -41.674 1.00 13.17 +ATOM 2171 CG LEU B 165 7.361 87.729 -41.740 1.00 13.02 +ATOM 2172 CD1 LEU B 165 8.178 89.013 -41.878 1.00 11.78 +ATOM 2173 CD2 LEU B 165 6.474 87.628 -42.851 1.00 6.61 +ATOM 2174 N ILE B 166 10.884 84.469 -41.152 1.00 11.42 +ATOM 2175 CA ILE B 166 11.692 83.493 -40.416 1.00 11.67 +ATOM 2176 C ILE B 166 12.885 84.313 -39.938 1.00 10.13 +ATOM 2177 O ILE B 166 13.040 84.607 -38.744 1.00 10.32 +ATOM 2178 CB ILE B 166 12.252 82.345 -41.291 1.00 11.20 +ATOM 2179 CG1 ILE B 166 11.249 81.284 -41.675 1.00 11.84 +ATOM 2180 CG2 ILE B 166 13.248 81.641 -40.507 1.00 11.60 +ATOM 2181 CD1 ILE B 166 9.884 81.831 -42.041 1.00 22.91 +ATOM 2182 N ASN B 167 13.770 84.714 -40.837 1.00 11.87 +ATOM 2183 CA ASN B 167 14.978 85.474 -40.340 1.00 14.05 +ATOM 2184 C ASN B 167 14.829 86.695 -39.391 1.00 12.90 +ATOM 2185 O ASN B 167 15.831 87.273 -38.896 1.00 13.51 +ATOM 2186 CB ASN B 167 15.834 85.843 -41.520 1.00 14.78 +ATOM 2187 CG ASN B 167 16.375 84.558 -42.230 1.00 19.05 +ATOM 2188 OD1 ASN B 167 15.645 83.560 -42.347 1.00 14.46 +ATOM 2189 ND2 ASN B 167 17.676 84.566 -42.610 1.00 19.30 +ATOM 2190 N LYS B 168 13.615 87.148 -39.125 1.00 11.26 +ATOM 2191 CA LYS B 168 13.500 88.395 -38.258 1.00 11.77 +ATOM 2192 C LYS B 168 12.337 88.450 -37.256 1.00 12.15 +ATOM 2193 O LYS B 168 12.322 89.311 -36.316 1.00 12.84 +ATOM 2194 CB LYS B 168 13.505 89.680 -39.095 1.00 9.20 +ATOM 2195 CG LYS B 168 14.681 89.812 -40.078 1.00 10.37 +ATOM 2196 CD LYS B 168 15.794 90.757 -39.535 1.00 8.01 +ATOM 2197 CE LYS B 168 17.213 90.346 -40.138 1.00 15.79 +ATOM 2198 NZ LYS B 168 17.281 88.821 -40.091 1.00 16.18 +ATOM 2199 N LYS B 169 11.339 87.613 -37.467 1.00 13.05 +ATOM 2200 CA LYS B 169 10.094 87.567 -36.613 1.00 12.54 +ATOM 2201 C LYS B 169 9.630 86.120 -36.246 1.00 13.48 +ATOM 2202 O LYS B 169 8.418 85.868 -35.965 1.00 10.89 +ATOM 2203 CB LYS B 169 8.916 88.327 -37.262 1.00 13.42 +ATOM 2204 CG LYS B 169 8.749 89.804 -36.680 1.00 17.03 +ATOM 2205 CD LYS B 169 7.947 89.896 -35.456 1.00 14.89 +ATOM 2206 CE LYS B 169 7.454 91.335 -35.199 1.00 16.37 +ATOM 2207 NZ LYS B 169 6.425 91.315 -34.085 1.00 15.63 +ATOM 2208 N ASN B 170 10.593 85.201 -36.191 1.00 12.08 +ATOM 2209 CA ASN B 170 10.322 83.812 -35.828 1.00 12.48 +ATOM 2210 C ASN B 170 9.004 83.244 -36.324 1.00 12.71 +ATOM 2211 O ASN B 170 8.240 82.589 -35.537 1.00 14.21 +ATOM 2212 CB ASN B 170 10.468 83.548 -34.334 1.00 11.37 +ATOM 2213 CG ASN B 170 11.920 83.693 -33.827 1.00 17.78 +ATOM 2214 OD1 ASN B 170 12.516 84.844 -33.851 1.00 15.93 +ATOM 2215 ND2 ASN B 170 12.530 82.540 -33.361 1.00 15.97 +ATOM 2216 N LEU B 171 8.770 83.362 -37.618 1.00 12.00 +ATOM 2217 CA LEU B 171 7.446 82.934 -38.152 1.00 13.94 +ATOM 2218 C LEU B 171 7.249 81.443 -37.909 1.00 12.54 +ATOM 2219 O LEU B 171 6.137 81.008 -37.725 1.00 12.15 +ATOM 2220 CB LEU B 171 7.261 83.317 -39.637 1.00 13.40 +ATOM 2221 CG LEU B 171 6.274 82.567 -40.512 1.00 14.34 +ATOM 2222 CD1 LEU B 171 4.844 83.009 -40.145 1.00 7.49 +ATOM 2223 CD2 LEU B 171 6.735 82.999 -41.949 1.00 8.00 +ATOM 2224 N TYR B 172 8.341 80.728 -37.855 1.00 10.81 +ATOM 2225 CA TYR B 172 8.365 79.256 -37.737 1.00 11.68 +ATOM 2226 C TYR B 172 9.645 79.034 -36.906 1.00 12.20 +ATOM 2227 O TYR B 172 10.677 79.740 -37.096 1.00 10.17 +ATOM 2228 CB TYR B 172 8.570 78.541 -39.088 1.00 11.85 +ATOM 2229 CG TYR B 172 7.468 78.762 -40.131 1.00 9.76 +ATOM 2230 CD1 TYR B 172 7.741 79.149 -41.451 1.00 7.06 +ATOM 2231 CD2 TYR B 172 6.145 78.621 -39.779 1.00 10.34 +ATOM 2232 CE1 TYR B 172 6.648 79.451 -42.338 1.00 9.66 +ATOM 2233 CE2 TYR B 172 5.073 78.813 -40.713 1.00 4.52 +ATOM 2234 CZ TYR B 172 5.331 79.239 -41.922 1.00 7.82 +ATOM 2235 OH TYR B 172 4.253 79.404 -42.710 1.00 8.43 +ATOM 2236 N GLU B 173 9.500 78.171 -35.925 1.00 10.42 +ATOM 2237 CA GLU B 173 10.576 77.696 -35.098 1.00 10.75 +ATOM 2238 C GLU B 173 10.569 76.151 -35.102 1.00 8.85 +ATOM 2239 O GLU B 173 9.491 75.561 -35.281 1.00 8.01 +ATOM 2240 CB GLU B 173 10.446 78.222 -33.678 1.00 10.73 +ATOM 2241 CG GLU B 173 11.265 79.448 -33.450 1.00 12.19 +ATOM 2242 CD GLU B 173 11.168 80.039 -32.022 1.00 15.69 +ATOM 2243 OE1 GLU B 173 10.013 80.268 -31.509 1.00 15.58 +ATOM 2244 OE2 GLU B 173 12.274 80.389 -31.525 1.00 12.51 +ATOM 2245 N PHE B 174 11.758 75.549 -34.925 1.00 6.15 +ATOM 2246 CA PHE B 174 11.932 74.151 -34.929 1.00 8.07 +ATOM 2247 C PHE B 174 10.870 73.308 -34.207 1.00 9.68 +ATOM 2248 O PHE B 174 10.626 72.209 -34.646 1.00 9.78 +ATOM 2249 CB PHE B 174 13.303 73.732 -34.570 1.00 7.52 +ATOM 2250 CG PHE B 174 13.510 72.266 -34.568 1.00 5.79 +ATOM 2251 CD1 PHE B 174 14.065 71.623 -35.663 1.00 14.25 +ATOM 2252 CD2 PHE B 174 13.263 71.536 -33.446 1.00 9.44 +ATOM 2253 CE1 PHE B 174 14.391 70.235 -35.653 1.00 10.77 +ATOM 2254 CE2 PHE B 174 13.485 70.101 -33.390 1.00 10.57 +ATOM 2255 CZ PHE B 174 14.040 69.450 -34.497 1.00 12.18 +ATOM 2256 N ASN B 175 10.204 73.806 -33.170 1.00 12.47 +ATOM 2257 CA ASN B 175 9.083 73.005 -32.528 1.00 13.00 +ATOM 2258 C ASN B 175 7.697 73.473 -32.777 1.00 12.75 +ATOM 2259 O ASN B 175 6.675 72.740 -32.556 1.00 16.51 +ATOM 2260 CB ASN B 175 9.316 72.909 -31.030 1.00 12.93 +ATOM 2261 CG ASN B 175 10.835 72.902 -30.648 1.00 19.64 +ATOM 2262 OD1 ASN B 175 11.562 73.894 -30.895 1.00 24.36 +ATOM 2263 ND2 ASN B 175 11.309 71.787 -30.048 1.00 18.24 +ATOM 2264 N SER B 176 7.597 74.751 -33.083 1.00 12.74 +ATOM 2265 CA SER B 176 6.358 75.376 -33.393 1.00 12.21 +ATOM 2266 C SER B 176 6.504 76.858 -33.733 1.00 12.97 +ATOM 2267 O SER B 176 7.577 77.313 -34.215 1.00 13.11 +ATOM 2268 CB SER B 176 5.358 75.164 -32.278 1.00 14.14 +ATOM 2269 OG SER B 176 4.137 75.662 -32.658 1.00 7.94 +ATOM 2270 N SER B 177 5.427 77.594 -33.519 1.00 10.45 +ATOM 2271 CA SER B 177 5.393 79.010 -33.915 1.00 12.73 +ATOM 2272 C SER B 177 4.541 79.885 -32.965 1.00 12.63 +ATOM 2273 O SER B 177 3.448 79.464 -32.507 1.00 11.87 +ATOM 2274 CB SER B 177 4.833 79.114 -35.350 1.00 12.31 +ATOM 2275 OG SER B 177 5.052 80.370 -35.936 1.00 11.70 +ATOM 2276 N PRO B 178 5.080 81.076 -32.644 1.00 12.02 +ATOM 2277 CA PRO B 178 4.547 82.091 -31.802 1.00 9.04 +ATOM 2278 C PRO B 178 3.199 82.494 -32.270 1.00 8.64 +ATOM 2279 O PRO B 178 2.496 83.197 -31.526 1.00 10.15 +ATOM 2280 CB PRO B 178 5.504 83.279 -32.044 1.00 6.82 +ATOM 2281 CG PRO B 178 6.732 82.693 -32.542 1.00 10.75 +ATOM 2282 CD PRO B 178 6.362 81.497 -33.266 1.00 10.69 +ATOM 2283 N TYR B 179 2.828 82.127 -33.485 1.00 8.35 +ATOM 2284 CA TYR B 179 1.535 82.531 -34.083 1.00 7.55 +ATOM 2285 C TYR B 179 0.545 81.338 -34.147 1.00 9.22 +ATOM 2286 O TYR B 179 0.978 80.119 -34.091 1.00 7.45 +ATOM 2287 CB TYR B 179 1.749 83.185 -35.439 1.00 7.94 +ATOM 2288 CG TYR B 179 2.835 84.308 -35.407 1.00 9.55 +ATOM 2289 CD1 TYR B 179 4.125 84.015 -35.696 1.00 4.63 +ATOM 2290 CD2 TYR B 179 2.489 85.691 -35.052 1.00 5.68 +ATOM 2291 CE1 TYR B 179 5.148 85.040 -35.661 1.00 9.84 +ATOM 2292 CE2 TYR B 179 3.437 86.672 -35.060 1.00 10.92 +ATOM 2293 CZ TYR B 179 4.731 86.347 -35.363 1.00 7.69 +ATOM 2294 OH TYR B 179 5.601 87.296 -35.362 1.00 11.82 +ATOM 2295 N GLU B 180 -0.758 81.659 -34.154 1.00 7.58 +ATOM 2296 CA GLU B 180 -1.771 80.611 -34.103 1.00 8.20 +ATOM 2297 C GLU B 180 -2.225 80.392 -35.524 1.00 9.69 +ATOM 2298 O GLU B 180 -2.495 79.213 -35.937 1.00 12.55 +ATOM 2299 CB GLU B 180 -2.968 81.073 -33.226 1.00 9.88 +ATOM 2300 CG GLU B 180 -4.214 80.055 -33.074 1.00 7.74 +ATOM 2301 CD GLU B 180 -3.815 78.698 -32.652 1.00 14.00 +ATOM 2302 OE1 GLU B 180 -4.718 77.859 -32.381 1.00 13.19 +ATOM 2303 OE2 GLU B 180 -2.594 78.441 -32.539 1.00 14.28 +ATOM 2304 N THR B 181 -2.340 81.495 -36.291 1.00 7.35 +ATOM 2305 CA THR B 181 -2.758 81.443 -37.668 1.00 5.80 +ATOM 2306 C THR B 181 -2.063 82.479 -38.501 1.00 8.40 +ATOM 2307 O THR B 181 -1.553 83.505 -37.992 1.00 8.91 +ATOM 2308 CB THR B 181 -4.217 81.805 -37.857 1.00 6.75 +ATOM 2309 OG1 THR B 181 -4.375 83.227 -37.709 1.00 3.57 +ATOM 2310 CG2 THR B 181 -5.036 81.183 -36.781 1.00 9.08 +ATOM 2311 N GLY B 182 -2.142 82.311 -39.822 1.00 10.56 +ATOM 2312 CA GLY B 182 -1.544 83.286 -40.758 1.00 10.08 +ATOM 2313 C GLY B 182 -1.610 82.947 -42.226 1.00 9.33 +ATOM 2314 O GLY B 182 -1.493 81.779 -42.637 1.00 11.90 +ATOM 2315 N TYR B 183 -1.868 83.965 -43.020 1.00 10.65 +ATOM 2316 CA TYR B 183 -2.120 83.795 -44.454 1.00 9.89 +ATOM 2317 C TYR B 183 -1.543 84.942 -45.226 1.00 8.57 +ATOM 2318 O TYR B 183 -1.530 86.077 -44.750 1.00 9.83 +ATOM 2319 CB TYR B 183 -3.624 83.631 -44.720 1.00 9.39 +ATOM 2320 CG TYR B 183 -4.399 84.770 -44.286 1.00 8.52 +ATOM 2321 CD1 TYR B 183 -4.479 85.875 -45.086 1.00 11.80 +ATOM 2322 CD2 TYR B 183 -5.080 84.771 -43.095 1.00 10.88 +ATOM 2323 CE1 TYR B 183 -5.115 86.953 -44.720 1.00 6.52 +ATOM 2324 CE2 TYR B 183 -5.779 85.899 -42.704 1.00 12.75 +ATOM 2325 CZ TYR B 183 -5.731 87.021 -43.535 1.00 11.06 +ATOM 2326 OH TYR B 183 -6.374 88.211 -43.253 1.00 7.67 +ATOM 2327 N ILE B 184 -1.031 84.654 -46.405 1.00 9.90 +ATOM 2328 CA ILE B 184 -0.388 85.700 -47.205 1.00 10.65 +ATOM 2329 C ILE B 184 -1.317 86.012 -48.368 1.00 11.31 +ATOM 2330 O ILE B 184 -1.555 85.121 -49.199 1.00 11.43 +ATOM 2331 CB ILE B 184 1.035 85.376 -47.623 1.00 9.55 +ATOM 2332 CG1 ILE B 184 1.540 86.523 -48.481 1.00 11.59 +ATOM 2333 CG2 ILE B 184 1.133 84.079 -48.420 1.00 7.45 +ATOM 2334 CD1 ILE B 184 3.055 86.502 -48.734 1.00 2.00 +ATOM 2335 N LYS B 185 -1.922 87.214 -48.352 1.00 11.47 +ATOM 2336 CA LYS B 185 -2.835 87.668 -49.404 1.00 10.17 +ATOM 2337 C LYS B 185 -2.159 88.672 -50.310 1.00 10.31 +ATOM 2338 O LYS B 185 -1.532 89.563 -49.758 1.00 9.95 +ATOM 2339 CB LYS B 185 -4.051 88.357 -48.798 1.00 9.79 +ATOM 2340 CG LYS B 185 -4.768 89.267 -49.747 1.00 6.30 +ATOM 2341 CD LYS B 185 -5.563 90.327 -48.982 1.00 10.91 +ATOM 2342 CE LYS B 185 -6.862 89.796 -48.284 1.00 7.86 +ATOM 2343 NZ LYS B 185 -7.989 89.703 -49.318 1.00 5.30 +ATOM 2344 N PHE B 186 -2.414 88.522 -51.635 1.00 9.12 +ATOM 2345 CA PHE B 186 -1.964 89.335 -52.784 1.00 10.62 +ATOM 2346 C PHE B 186 -3.098 90.156 -53.455 1.00 12.24 +ATOM 2347 O PHE B 186 -4.298 89.748 -53.549 1.00 10.76 +ATOM 2348 CB PHE B 186 -1.213 88.516 -53.906 1.00 9.75 +ATOM 2349 CG PHE B 186 0.022 87.762 -53.438 1.00 9.80 +ATOM 2350 CD1 PHE B 186 -0.134 86.622 -52.682 1.00 11.65 +ATOM 2351 CD2 PHE B 186 1.306 88.160 -53.817 1.00 3.11 +ATOM 2352 CE1 PHE B 186 0.994 85.877 -52.255 1.00 16.27 +ATOM 2353 CE2 PHE B 186 2.389 87.450 -53.410 1.00 15.26 +ATOM 2354 CZ PHE B 186 2.244 86.292 -52.600 1.00 6.63 +ATOM 2355 N ILE B 187 -2.700 91.335 -53.942 1.00 11.90 +ATOM 2356 CA ILE B 187 -3.582 92.250 -54.580 1.00 12.57 +ATOM 2357 C ILE B 187 -3.041 92.600 -55.941 1.00 14.79 +ATOM 2358 O ILE B 187 -1.846 93.039 -56.077 1.00 16.42 +ATOM 2359 CB ILE B 187 -3.715 93.431 -53.735 1.00 13.01 +ATOM 2360 CG1 ILE B 187 -4.226 93.007 -52.311 1.00 16.00 +ATOM 2361 CG2 ILE B 187 -4.758 94.386 -54.373 1.00 15.42 +ATOM 2362 CD1 ILE B 187 -4.528 94.141 -51.308 1.00 10.51 +ATOM 2363 N GLU B 188 -3.836 92.355 -56.982 1.00 15.05 +ATOM 2364 CA GLU B 188 -3.408 92.707 -58.334 1.00 14.95 +ATOM 2365 C GLU B 188 -4.027 94.071 -58.816 1.00 19.36 +ATOM 2366 O GLU B 188 -5.206 94.374 -58.606 1.00 18.43 +ATOM 2367 CB GLU B 188 -3.804 91.576 -59.273 1.00 17.01 +ATOM 2368 CG GLU B 188 -2.806 90.476 -59.373 1.00 12.13 +ATOM 2369 CD GLU B 188 -3.221 89.365 -60.378 1.00 13.05 +ATOM 2370 OE1 GLU B 188 -4.321 88.737 -60.229 1.00 10.21 +ATOM 2371 OE2 GLU B 188 -2.443 89.176 -61.327 1.00 10.67 +ATOM 2372 N ASN B 189 -3.182 94.892 -59.418 1.00 19.45 +ATOM 2373 CA ASN B 189 -3.527 96.195 -59.949 1.00 20.35 +ATOM 2374 C ASN B 189 -4.976 96.278 -60.436 1.00 20.82 +ATOM 2375 O ASN B 189 -5.691 97.232 -60.105 1.00 20.40 +ATOM 2376 CB ASN B 189 -2.462 96.539 -61.019 1.00 20.40 +ATOM 2377 CG ASN B 189 -2.371 97.982 -61.313 1.00 22.90 +ATOM 2378 OD1 ASN B 189 -1.446 98.399 -62.053 1.00 19.48 +ATOM 2379 ND2 ASN B 189 -3.348 98.783 -60.807 1.00 20.53 +ATOM 2380 N ASN B 190 -5.448 95.201 -61.065 1.00 22.20 +ATOM 2381 CA ASN B 190 -6.825 95.098 -61.558 1.00 24.24 +ATOM 2382 C ASN B 190 -7.914 95.023 -60.459 1.00 24.69 +ATOM 2383 O ASN B 190 -9.077 95.542 -60.629 1.00 25.12 +ATOM 2384 CB ASN B 190 -6.974 93.922 -62.575 1.00 22.98 +ATOM 2385 CG ASN B 190 -6.899 92.603 -61.943 1.00 24.78 +ATOM 2386 OD1 ASN B 190 -7.526 92.379 -60.912 1.00 22.45 +ATOM 2387 ND2 ASN B 190 -6.111 91.662 -62.565 1.00 29.35 +ATOM 2388 N GLY B 191 -7.535 94.384 -59.353 1.00 23.82 +ATOM 2389 CA GLY B 191 -8.432 94.063 -58.212 1.00 23.15 +ATOM 2390 C GLY B 191 -8.493 92.564 -57.899 1.00 22.31 +ATOM 2391 O GLY B 191 -9.385 92.085 -57.250 1.00 22.97 +ATOM 2392 N ASN B 192 -7.533 91.811 -58.346 1.00 21.65 +ATOM 2393 CA ASN B 192 -7.634 90.412 -58.000 1.00 22.72 +ATOM 2394 C ASN B 192 -6.888 90.259 -56.722 1.00 21.77 +ATOM 2395 O ASN B 192 -5.828 90.871 -56.502 1.00 22.82 +ATOM 2396 CB ASN B 192 -7.213 89.485 -59.140 1.00 22.16 +ATOM 2397 CG ASN B 192 -7.340 88.019 -58.780 1.00 23.83 +ATOM 2398 OD1 ASN B 192 -8.445 87.499 -58.582 1.00 28.16 +ATOM 2399 ND2 ASN B 192 -6.202 87.341 -58.688 1.00 15.99 +ATOM 2400 N THR B 193 -7.516 89.556 -55.813 1.00 22.25 +ATOM 2401 CA THR B 193 -6.939 89.344 -54.528 1.00 23.00 +ATOM 2402 C THR B 193 -7.088 87.890 -54.172 1.00 22.98 +ATOM 2403 O THR B 193 -8.237 87.347 -54.187 1.00 23.92 +ATOM 2404 CB THR B 193 -7.653 90.154 -53.441 1.00 24.01 +ATOM 2405 OG1 THR B 193 -9.071 89.922 -53.495 1.00 27.20 +ATOM 2406 CG2 THR B 193 -7.330 91.673 -53.524 1.00 25.14 +ATOM 2407 N PHE B 194 -5.977 87.264 -53.775 1.00 20.38 +ATOM 2408 CA PHE B 194 -6.001 85.844 -53.397 1.00 19.18 +ATOM 2409 C PHE B 194 -5.067 85.592 -52.208 1.00 18.89 +ATOM 2410 O PHE B 194 -4.134 86.334 -51.997 1.00 21.99 +ATOM 2411 CB PHE B 194 -5.628 84.944 -54.586 1.00 17.29 +ATOM 2412 CG PHE B 194 -4.247 85.218 -55.194 1.00 18.77 +ATOM 2413 CD1 PHE B 194 -3.169 84.380 -54.924 1.00 12.76 +ATOM 2414 CD2 PHE B 194 -4.047 86.286 -56.084 1.00 13.96 +ATOM 2415 CE1 PHE B 194 -1.951 84.623 -55.515 1.00 11.06 +ATOM 2416 CE2 PHE B 194 -2.787 86.529 -56.635 1.00 12.71 +ATOM 2417 CZ PHE B 194 -1.763 85.671 -56.366 1.00 8.39 +ATOM 2418 N TRP B 195 -5.338 84.619 -51.381 1.00 17.64 +ATOM 2419 CA TRP B 195 -4.539 84.404 -50.150 1.00 16.18 +ATOM 2420 C TRP B 195 -4.153 82.918 -50.037 1.00 15.37 +ATOM 2421 O TRP B 195 -4.823 82.064 -50.592 1.00 17.63 +ATOM 2422 CB TRP B 195 -5.301 84.892 -48.904 1.00 15.52 +ATOM 2423 CG TRP B 195 -6.663 84.153 -48.565 1.00 13.57 +ATOM 2424 CD1 TRP B 195 -7.938 84.485 -48.996 1.00 16.11 +ATOM 2425 CD2 TRP B 195 -6.810 83.005 -47.748 1.00 13.94 +ATOM 2426 NE1 TRP B 195 -8.883 83.587 -48.487 1.00 12.09 +ATOM 2427 CE2 TRP B 195 -8.210 82.663 -47.730 1.00 11.99 +ATOM 2428 CE3 TRP B 195 -5.912 82.179 -47.097 1.00 11.60 +ATOM 2429 CZ2 TRP B 195 -8.672 81.627 -47.067 1.00 11.51 +ATOM 2430 CZ3 TRP B 195 -6.395 81.122 -46.421 1.00 17.58 +ATOM 2431 CH2 TRP B 195 -7.790 80.877 -46.369 1.00 14.64 +ATOM 2432 N TYR B 196 -3.187 82.614 -49.215 1.00 14.57 +ATOM 2433 CA TYR B 196 -2.660 81.260 -49.076 1.00 12.19 +ATOM 2434 C TYR B 196 -2.391 81.016 -47.588 1.00 13.35 +ATOM 2435 O TYR B 196 -1.703 81.832 -46.938 1.00 13.23 +ATOM 2436 CB TYR B 196 -1.325 81.064 -49.838 1.00 12.78 +ATOM 2437 CG TYR B 196 -1.362 81.122 -51.385 1.00 11.28 +ATOM 2438 CD1 TYR B 196 -0.232 81.508 -52.105 1.00 7.94 +ATOM 2439 CD2 TYR B 196 -2.517 80.777 -52.105 1.00 10.80 +ATOM 2440 CE1 TYR B 196 -0.243 81.564 -53.451 1.00 9.77 +ATOM 2441 CE2 TYR B 196 -2.571 80.869 -53.487 1.00 8.96 +ATOM 2442 CZ TYR B 196 -1.388 81.261 -54.156 1.00 14.65 +ATOM 2443 OH TYR B 196 -1.393 81.334 -55.542 1.00 12.98 +ATOM 2444 N ASP B 197 -2.894 79.903 -47.033 1.00 11.14 +ATOM 2445 CA ASP B 197 -2.708 79.655 -45.619 1.00 11.60 +ATOM 2446 C ASP B 197 -1.246 79.357 -45.326 1.00 11.07 +ATOM 2447 O ASP B 197 -0.588 78.761 -46.133 1.00 12.24 +ATOM 2448 CB ASP B 197 -3.616 78.517 -45.132 1.00 10.08 +ATOM 2449 CG ASP B 197 -3.393 78.176 -43.664 1.00 14.64 +ATOM 2450 OD1 ASP B 197 -2.209 78.129 -43.204 1.00 19.92 +ATOM 2451 OD2 ASP B 197 -4.376 77.867 -42.955 1.00 18.48 +ATOM 2452 N MET B 198 -0.742 79.757 -44.170 1.00 12.07 +ATOM 2453 CA MET B 198 0.727 79.527 -43.850 1.00 11.16 +ATOM 2454 C MET B 198 0.926 78.434 -42.884 1.00 11.82 +ATOM 2455 O MET B 198 2.065 77.960 -42.729 1.00 9.95 +ATOM 2456 CB MET B 198 1.388 80.779 -43.383 1.00 7.16 +ATOM 2457 CG MET B 198 0.996 81.883 -44.351 1.00 8.30 +ATOM 2458 SD MET B 198 1.492 83.513 -43.744 1.00 9.06 +ATOM 2459 CE MET B 198 3.287 83.563 -43.783 1.00 2.00 +ATOM 2460 N MET B 199 -0.184 78.031 -42.249 1.00 12.91 +ATOM 2461 CA MET B 199 -0.064 77.067 -41.224 1.00 15.02 +ATOM 2462 C MET B 199 -0.478 75.681 -41.652 1.00 16.65 +ATOM 2463 O MET B 199 -1.454 75.492 -42.412 1.00 19.44 +ATOM 2464 CB MET B 199 -0.720 77.528 -39.935 1.00 13.49 +ATOM 2465 CG MET B 199 -0.201 78.796 -39.427 1.00 11.97 +ATOM 2466 SD MET B 199 1.350 78.591 -38.589 1.00 13.57 +ATOM 2467 CE MET B 199 1.680 80.312 -38.301 1.00 8.73 +ATOM 2468 N PRO B 200 0.288 74.679 -41.195 1.00 17.16 +ATOM 2469 CA PRO B 200 0.032 73.273 -41.338 1.00 16.01 +ATOM 2470 C PRO B 200 -1.377 72.760 -41.071 1.00 17.27 +ATOM 2471 O PRO B 200 -2.319 73.473 -40.633 1.00 17.12 +ATOM 2472 CB PRO B 200 1.001 72.626 -40.355 1.00 16.46 +ATOM 2473 CG PRO B 200 2.214 73.558 -40.387 1.00 14.67 +ATOM 2474 CD PRO B 200 1.551 74.971 -40.464 1.00 17.02 +ATOM 2475 N ALA B 201 -1.540 71.493 -41.378 1.00 15.58 +ATOM 2476 CA ALA B 201 -2.863 70.939 -41.396 1.00 17.17 +ATOM 2477 C ALA B 201 -3.114 70.473 -39.966 1.00 18.46 +ATOM 2478 O ALA B 201 -2.181 69.919 -39.361 1.00 20.88 +ATOM 2479 CB ALA B 201 -2.815 69.737 -42.273 1.00 17.09 +ATOM 2480 N PRO B 202 -4.355 70.567 -39.454 1.00 16.86 +ATOM 2481 CA PRO B 202 -4.566 70.282 -38.124 1.00 16.02 +ATOM 2482 C PRO B 202 -4.383 68.790 -37.988 1.00 16.82 +ATOM 2483 O PRO B 202 -5.291 68.064 -38.297 1.00 17.69 +ATOM 2484 CB PRO B 202 -6.027 70.705 -37.918 1.00 12.96 +ATOM 2485 CG PRO B 202 -6.672 70.356 -39.075 1.00 13.52 +ATOM 2486 CD PRO B 202 -5.649 70.868 -40.091 1.00 20.01 +ATOM 2487 N GLY B 203 -3.168 68.355 -37.621 1.00 18.95 +ATOM 2488 CA GLY B 203 -2.881 66.987 -37.126 1.00 19.31 +ATOM 2489 C GLY B 203 -1.470 66.626 -36.655 1.00 20.74 +ATOM 2490 O GLY B 203 -0.637 67.490 -36.252 1.00 21.35 +ATOM 2491 N ASP B 204 -1.169 65.332 -36.660 1.00 21.37 +ATOM 2492 CA ASP B 204 0.117 64.865 -36.115 1.00 22.31 +ATOM 2493 C ASP B 204 1.356 65.057 -36.952 1.00 21.10 +ATOM 2494 O ASP B 204 2.421 65.302 -36.395 1.00 20.39 +ATOM 2495 CB ASP B 204 0.038 63.364 -35.820 1.00 23.43 +ATOM 2496 CG ASP B 204 1.406 62.788 -35.466 1.00 29.29 +ATOM 2497 OD1 ASP B 204 2.103 63.400 -34.634 1.00 25.43 +ATOM 2498 OD2 ASP B 204 1.788 61.713 -36.016 1.00 35.50 +ATOM 2499 N LYS B 205 1.253 64.780 -38.266 1.00 21.26 +ATOM 2500 CA LYS B 205 2.385 64.893 -39.228 1.00 19.07 +ATOM 2501 C LYS B 205 2.184 65.936 -40.311 1.00 16.65 +ATOM 2502 O LYS B 205 1.121 66.441 -40.483 1.00 14.45 +ATOM 2503 CB LYS B 205 2.831 63.549 -39.839 1.00 20.05 +ATOM 2504 CG LYS B 205 1.670 62.561 -40.116 1.00 24.18 +ATOM 2505 CD LYS B 205 1.331 61.766 -38.850 1.00 21.21 +ATOM 2506 CE LYS B 205 0.100 60.838 -39.050 1.00 23.66 +ATOM 2507 NZ LYS B 205 0.010 59.948 -37.824 1.00 18.16 +ATOM 2508 N PHE B 206 3.242 66.235 -41.061 1.00 14.82 +ATOM 2509 CA PHE B 206 3.137 67.215 -42.131 1.00 13.57 +ATOM 2510 C PHE B 206 3.690 66.705 -43.463 1.00 13.13 +ATOM 2511 O PHE B 206 4.897 66.556 -43.586 1.00 14.61 +ATOM 2512 CB PHE B 206 3.972 68.471 -41.702 1.00 11.00 +ATOM 2513 CG PHE B 206 4.048 69.531 -42.709 1.00 10.52 +ATOM 2514 CD1 PHE B 206 2.886 70.012 -43.328 1.00 5.52 +ATOM 2515 CD2 PHE B 206 5.278 70.093 -43.038 1.00 8.57 +ATOM 2516 CE1 PHE B 206 2.972 71.070 -44.134 1.00 9.40 +ATOM 2517 CE2 PHE B 206 5.354 71.122 -43.857 1.00 5.77 +ATOM 2518 CZ PHE B 206 4.172 71.631 -44.437 1.00 4.76 +ATOM 2519 N ASP B 207 2.852 66.444 -44.474 1.00 14.31 +ATOM 2520 CA ASP B 207 3.382 66.066 -45.781 1.00 12.10 +ATOM 2521 C ASP B 207 3.919 67.366 -46.431 1.00 13.28 +ATOM 2522 O ASP B 207 3.152 68.192 -46.951 1.00 11.62 +ATOM 2523 CB ASP B 207 2.239 65.477 -46.568 1.00 11.84 +ATOM 2524 CG ASP B 207 2.604 65.072 -47.969 1.00 14.12 +ATOM 2525 OD1 ASP B 207 3.819 65.021 -48.280 1.00 20.54 +ATOM 2526 OD2 ASP B 207 1.653 64.838 -48.794 1.00 16.80 +ATOM 2527 N GLN B 208 5.249 67.519 -46.462 1.00 12.94 +ATOM 2528 CA GLN B 208 5.846 68.678 -47.079 1.00 12.07 +ATOM 2529 C GLN B 208 5.292 68.909 -48.441 1.00 14.28 +ATOM 2530 O GLN B 208 4.488 69.855 -48.699 1.00 16.38 +ATOM 2531 CB GLN B 208 7.343 68.518 -47.118 1.00 13.83 +ATOM 2532 CG GLN B 208 8.076 69.250 -45.963 1.00 8.93 +ATOM 2533 CD GLN B 208 9.522 68.700 -45.880 1.00 7.81 +ATOM 2534 OE1 GLN B 208 10.449 69.331 -45.329 1.00 2.00 +ATOM 2535 NE2 GLN B 208 9.706 67.572 -46.534 1.00 7.76 +ATOM 2536 N SER B 209 5.549 67.949 -49.281 1.00 13.28 +ATOM 2537 CA SER B 209 4.976 67.974 -50.609 1.00 14.95 +ATOM 2538 C SER B 209 3.596 68.558 -50.733 1.00 15.05 +ATOM 2539 O SER B 209 3.413 69.708 -51.100 1.00 15.66 +ATOM 2540 CB SER B 209 4.884 66.623 -51.212 1.00 14.51 +ATOM 2541 OG SER B 209 4.184 66.790 -52.450 1.00 20.02 +ATOM 2542 N LYS B 210 2.629 67.688 -50.540 1.00 13.77 +ATOM 2543 CA LYS B 210 1.213 68.094 -50.713 1.00 12.46 +ATOM 2544 C LYS B 210 0.881 69.486 -50.315 1.00 8.67 +ATOM 2545 O LYS B 210 -0.174 69.981 -50.687 1.00 8.86 +ATOM 2546 CB LYS B 210 0.316 67.149 -49.895 1.00 10.27 +ATOM 2547 CG LYS B 210 -1.092 67.083 -50.390 1.00 10.90 +ATOM 2548 CD LYS B 210 -2.095 66.676 -49.232 1.00 11.44 +ATOM 2549 CE LYS B 210 -3.580 66.439 -49.764 1.00 14.70 +ATOM 2550 NZ LYS B 210 -4.473 66.155 -48.636 1.00 13.56 +ATOM 2551 N TYR B 211 1.706 70.096 -49.468 1.00 10.54 +ATOM 2552 CA TYR B 211 1.443 71.515 -49.057 1.00 7.88 +ATOM 2553 C TYR B 211 1.711 72.318 -50.290 1.00 8.59 +ATOM 2554 O TYR B 211 0.925 73.263 -50.746 1.00 11.87 +ATOM 2555 CB TYR B 211 2.347 71.974 -47.907 1.00 7.91 +ATOM 2556 CG TYR B 211 2.248 73.541 -47.516 1.00 9.48 +ATOM 2557 CD1 TYR B 211 1.033 74.114 -47.060 1.00 2.42 +ATOM 2558 CD2 TYR B 211 3.315 74.389 -47.688 1.00 5.30 +ATOM 2559 CE1 TYR B 211 0.899 75.421 -46.669 1.00 2.05 +ATOM 2560 CE2 TYR B 211 3.187 75.795 -47.393 1.00 7.64 +ATOM 2561 CZ TYR B 211 1.964 76.276 -46.875 1.00 8.61 +ATOM 2562 OH TYR B 211 1.790 77.577 -46.600 1.00 7.48 +ATOM 2563 N LEU B 212 2.870 72.048 -50.850 1.00 7.58 +ATOM 2564 CA LEU B 212 3.405 72.839 -51.971 1.00 5.40 +ATOM 2565 C LEU B 212 2.632 72.655 -53.177 1.00 8.42 +ATOM 2566 O LEU B 212 2.670 73.494 -54.063 1.00 12.22 +ATOM 2567 CB LEU B 212 4.817 72.454 -52.247 1.00 4.90 +ATOM 2568 CG LEU B 212 5.906 72.763 -51.202 1.00 2.14 +ATOM 2569 CD1 LEU B 212 7.193 72.208 -51.542 1.00 10.84 +ATOM 2570 CD2 LEU B 212 6.169 74.388 -51.135 1.00 5.79 +ATOM 2571 N MET B 213 1.842 71.572 -53.271 1.00 9.17 +ATOM 2572 CA MET B 213 1.198 71.298 -54.517 1.00 5.98 +ATOM 2573 C MET B 213 0.358 72.535 -54.882 1.00 6.67 +ATOM 2574 O MET B 213 -0.136 72.676 -55.997 1.00 8.57 +ATOM 2575 CB MET B 213 0.327 70.158 -54.313 1.00 2.70 +ATOM 2576 CG MET B 213 -0.485 69.890 -55.450 1.00 5.38 +ATOM 2577 SD MET B 213 -1.040 68.218 -55.292 1.00 10.00 +ATOM 2578 CE MET B 213 0.675 67.411 -55.231 1.00 7.05 +ATOM 2579 N MET B 214 0.114 73.410 -53.931 1.00 6.76 +ATOM 2580 CA MET B 214 -0.600 74.596 -54.245 1.00 5.62 +ATOM 2581 C MET B 214 0.100 75.546 -55.204 1.00 8.62 +ATOM 2582 O MET B 214 -0.545 76.605 -55.666 1.00 7.46 +ATOM 2583 CB MET B 214 -0.940 75.403 -53.004 1.00 7.43 +ATOM 2584 CG MET B 214 0.189 75.926 -52.127 1.00 5.09 +ATOM 2585 SD MET B 214 -0.177 76.922 -50.685 1.00 3.90 +ATOM 2586 CE MET B 214 0.893 78.406 -51.057 1.00 7.67 +ATOM 2587 N TYR B 215 1.355 75.241 -55.536 1.00 6.55 +ATOM 2588 CA TYR B 215 2.067 76.214 -56.352 1.00 8.24 +ATOM 2589 C TYR B 215 2.055 75.738 -57.767 1.00 10.44 +ATOM 2590 O TYR B 215 2.719 76.301 -58.669 1.00 9.45 +ATOM 2591 CB TYR B 215 3.489 76.556 -55.873 1.00 9.46 +ATOM 2592 CG TYR B 215 3.640 77.347 -54.574 1.00 9.98 +ATOM 2593 CD1 TYR B 215 4.463 76.871 -53.521 1.00 13.26 +ATOM 2594 CD2 TYR B 215 2.891 78.498 -54.349 1.00 12.80 +ATOM 2595 CE1 TYR B 215 4.586 77.611 -52.313 1.00 11.10 +ATOM 2596 CE2 TYR B 215 3.009 79.237 -53.144 1.00 7.24 +ATOM 2597 CZ TYR B 215 3.863 78.800 -52.158 1.00 6.83 +ATOM 2598 OH TYR B 215 3.966 79.535 -50.972 1.00 6.01 +ATOM 2599 N ASN B 216 1.207 74.743 -58.027 1.00 10.11 +ATOM 2600 CA ASN B 216 1.243 74.184 -59.366 1.00 10.42 +ATOM 2601 C ASN B 216 0.340 74.921 -60.396 1.00 11.37 +ATOM 2602 O ASN B 216 0.157 74.494 -61.556 1.00 12.14 +ATOM 2603 CB ASN B 216 1.003 72.660 -59.234 1.00 10.99 +ATOM 2604 CG ASN B 216 -0.493 72.295 -58.845 1.00 7.94 +ATOM 2605 OD1 ASN B 216 -0.880 71.187 -59.046 1.00 8.88 +ATOM 2606 ND2 ASN B 216 -1.276 73.223 -58.348 1.00 7.90 +ATOM 2607 N ASP B 217 -0.208 76.049 -59.971 1.00 13.41 +ATOM 2608 CA ASP B 217 -1.109 76.814 -60.818 1.00 13.47 +ATOM 2609 C ASP B 217 -0.190 77.876 -61.500 1.00 13.44 +ATOM 2610 O ASP B 217 -0.605 78.774 -62.232 1.00 8.95 +ATOM 2611 CB ASP B 217 -2.173 77.474 -59.928 1.00 14.77 +ATOM 2612 CG ASP B 217 -1.604 78.561 -59.073 1.00 18.29 +ATOM 2613 OD1 ASP B 217 -0.357 78.599 -59.004 1.00 25.18 +ATOM 2614 OD2 ASP B 217 -2.360 79.387 -58.522 1.00 15.38 +ATOM 2615 N ASN B 218 1.119 77.716 -61.246 1.00 13.79 +ATOM 2616 CA ASN B 218 2.083 78.640 -61.731 1.00 11.63 +ATOM 2617 C ASN B 218 1.623 80.062 -61.868 1.00 14.18 +ATOM 2618 O ASN B 218 1.977 80.681 -62.792 1.00 16.15 +ATOM 2619 CB ASN B 218 2.554 78.205 -63.054 1.00 12.01 +ATOM 2620 CG ASN B 218 3.987 78.680 -63.272 1.00 13.18 +ATOM 2621 OD1 ASN B 218 4.903 78.223 -62.578 1.00 10.21 +ATOM 2622 ND2 ASN B 218 4.161 79.674 -64.107 1.00 7.20 +ATOM 2623 N LYS B 219 0.784 80.555 -60.967 1.00 13.83 +ATOM 2624 CA LYS B 219 0.125 81.773 -61.130 1.00 13.39 +ATOM 2625 C LYS B 219 1.207 82.778 -60.997 1.00 14.08 +ATOM 2626 O LYS B 219 2.116 82.609 -60.161 1.00 16.86 +ATOM 2627 CB LYS B 219 -0.855 82.027 -59.962 1.00 13.32 +ATOM 2628 CG LYS B 219 -1.266 83.523 -59.806 1.00 10.67 +ATOM 2629 CD LYS B 219 -1.971 84.122 -61.071 1.00 2.64 +ATOM 2630 CE LYS B 219 -2.428 85.720 -60.820 1.00 6.33 +ATOM 2631 NZ LYS B 219 -3.811 85.804 -60.273 1.00 9.10 +ATOM 2632 N THR B 220 1.132 83.796 -61.845 1.00 12.34 +ATOM 2633 CA THR B 220 2.051 84.948 -61.885 1.00 13.14 +ATOM 2634 C THR B 220 1.331 86.328 -61.557 1.00 11.83 +ATOM 2635 O THR B 220 0.035 86.521 -61.610 1.00 6.57 +ATOM 2636 CB THR B 220 2.628 85.189 -63.283 1.00 11.29 +ATOM 2637 OG1 THR B 220 1.735 84.675 -64.246 1.00 16.36 +ATOM 2638 CG2 THR B 220 4.031 84.648 -63.482 1.00 15.28 +ATOM 2639 N VAL B 221 2.205 87.279 -61.336 1.00 9.47 +ATOM 2640 CA VAL B 221 1.804 88.642 -60.939 1.00 8.96 +ATOM 2641 C VAL B 221 2.805 89.735 -61.425 1.00 9.26 +ATOM 2642 O VAL B 221 3.969 89.454 -61.744 1.00 7.29 +ATOM 2643 CB VAL B 221 1.740 88.729 -59.432 1.00 8.07 +ATOM 2644 CG1 VAL B 221 0.413 88.178 -58.892 1.00 6.23 +ATOM 2645 CG2 VAL B 221 2.885 88.058 -58.844 1.00 8.07 +ATOM 2646 N ASP B 222 2.354 90.999 -61.458 1.00 11.10 +ATOM 2647 CA ASP B 222 3.230 92.030 -62.042 1.00 11.38 +ATOM 2648 C ASP B 222 3.928 92.799 -60.967 1.00 10.59 +ATOM 2649 O ASP B 222 3.290 93.658 -60.236 1.00 10.88 +ATOM 2650 CB ASP B 222 2.458 92.942 -62.994 1.00 11.31 +ATOM 2651 CG ASP B 222 3.159 94.290 -63.216 1.00 18.61 +ATOM 2652 OD1 ASP B 222 4.402 94.328 -63.651 1.00 12.76 +ATOM 2653 OD2 ASP B 222 2.437 95.315 -62.949 1.00 20.55 +ATOM 2654 N SER B 223 5.202 92.484 -60.775 1.00 11.01 +ATOM 2655 CA SER B 223 6.008 93.167 -59.706 1.00 10.81 +ATOM 2656 C SER B 223 5.680 94.662 -59.588 1.00 13.01 +ATOM 2657 O SER B 223 4.861 95.098 -58.779 1.00 12.28 +ATOM 2658 CB SER B 223 7.431 92.954 -60.035 1.00 12.80 +ATOM 2659 OG SER B 223 7.714 93.692 -61.198 1.00 17.99 +ATOM 2660 N LYS B 224 6.293 95.493 -60.391 1.00 16.57 +ATOM 2661 CA LYS B 224 6.027 96.970 -60.347 1.00 18.61 +ATOM 2662 C LYS B 224 4.662 97.474 -59.806 1.00 17.45 +ATOM 2663 O LYS B 224 4.496 98.671 -59.496 1.00 22.39 +ATOM 2664 CB LYS B 224 6.328 97.627 -61.715 1.00 17.57 +ATOM 2665 CG LYS B 224 5.840 99.108 -61.832 1.00 22.56 +ATOM 2666 CD LYS B 224 6.607 100.035 -60.888 1.00 30.04 +ATOM 2667 CE LYS B 224 8.134 99.942 -61.100 1.00 30.69 +ATOM 2668 NZ LYS B 224 8.574 100.785 -62.276 1.00 30.96 +ATOM 2669 N SER B 225 3.700 96.620 -59.636 1.00 15.93 +ATOM 2670 CA SER B 225 2.383 97.129 -59.155 1.00 16.39 +ATOM 2671 C SER B 225 1.743 96.430 -58.047 1.00 13.02 +ATOM 2672 O SER B 225 1.368 97.084 -57.074 1.00 16.98 +ATOM 2673 CB SER B 225 1.304 97.240 -60.229 1.00 15.75 +ATOM 2674 OG SER B 225 0.888 95.949 -60.640 1.00 23.80 +ATOM 2675 N VAL B 226 1.532 95.163 -58.206 1.00 12.07 +ATOM 2676 CA VAL B 226 1.080 94.194 -57.144 1.00 12.12 +ATOM 2677 C VAL B 226 1.634 94.647 -55.829 1.00 13.26 +ATOM 2678 O VAL B 226 2.795 95.206 -55.740 1.00 15.27 +ATOM 2679 CB VAL B 226 1.664 92.740 -57.401 1.00 10.62 +ATOM 2680 CG1 VAL B 226 3.105 92.644 -57.014 1.00 12.40 +ATOM 2681 CG2 VAL B 226 0.975 91.629 -56.666 1.00 12.97 +ATOM 2682 N LYS B 227 0.829 94.417 -54.801 1.00 14.79 +ATOM 2683 CA LYS B 227 1.127 94.757 -53.375 1.00 13.32 +ATOM 2684 C LYS B 227 0.797 93.482 -52.514 1.00 11.92 +ATOM 2685 O LYS B 227 -0.144 92.773 -52.855 1.00 9.07 +ATOM 2686 CB LYS B 227 0.244 95.971 -52.941 1.00 10.36 +ATOM 2687 CG LYS B 227 -1.236 95.816 -53.245 1.00 12.29 +ATOM 2688 CD LYS B 227 -2.001 97.269 -53.303 1.00 16.29 +ATOM 2689 CE LYS B 227 -1.117 98.384 -54.076 1.00 17.98 +ATOM 2690 NZ LYS B 227 -1.848 99.652 -54.281 1.00 21.46 +ATOM 2691 N ILE B 228 1.511 93.278 -51.387 1.00 12.84 +ATOM 2692 CA ILE B 228 1.363 92.065 -50.474 1.00 12.66 +ATOM 2693 C ILE B 228 0.868 92.391 -49.090 1.00 11.62 +ATOM 2694 O ILE B 228 1.163 93.494 -48.570 1.00 9.82 +ATOM 2695 CB ILE B 228 2.649 91.385 -50.356 1.00 11.44 +ATOM 2696 CG1 ILE B 228 3.085 91.087 -51.804 1.00 17.05 +ATOM 2697 CG2 ILE B 228 2.432 90.020 -49.796 1.00 14.63 +ATOM 2698 CD1 ILE B 228 4.582 90.906 -51.983 1.00 27.71 +ATOM 2699 N GLU B 229 0.051 91.488 -48.552 1.00 8.09 +ATOM 2700 CA GLU B 229 -0.319 91.548 -47.203 1.00 8.55 +ATOM 2701 C GLU B 229 -0.230 90.210 -46.470 1.00 10.16 +ATOM 2702 O GLU B 229 -0.815 89.166 -46.918 1.00 8.76 +ATOM 2703 CB GLU B 229 -1.793 92.008 -47.080 1.00 8.11 +ATOM 2704 CG GLU B 229 -1.987 93.457 -47.591 1.00 5.95 +ATOM 2705 CD GLU B 229 -3.473 94.015 -47.374 1.00 9.38 +ATOM 2706 OE1 GLU B 229 -4.138 93.522 -46.464 1.00 4.16 +ATOM 2707 OE2 GLU B 229 -3.928 94.948 -48.149 1.00 5.72 +ATOM 2708 N VAL B 230 0.441 90.271 -45.317 1.00 9.23 +ATOM 2709 CA VAL B 230 0.472 89.129 -44.411 1.00 10.18 +ATOM 2710 C VAL B 230 -0.299 89.382 -43.165 1.00 10.18 +ATOM 2711 O VAL B 230 -0.392 90.540 -42.669 1.00 7.88 +ATOM 2712 CB VAL B 230 1.900 88.713 -44.098 1.00 9.33 +ATOM 2713 CG1 VAL B 230 1.911 87.345 -43.637 1.00 11.38 +ATOM 2714 CG2 VAL B 230 2.678 88.721 -45.378 1.00 6.10 +ATOM 2715 N HIS B 231 -0.999 88.328 -42.715 1.00 10.47 +ATOM 2716 CA HIS B 231 -1.878 88.492 -41.562 1.00 7.93 +ATOM 2717 C HIS B 231 -1.788 87.438 -40.479 1.00 9.90 +ATOM 2718 O HIS B 231 -2.104 86.235 -40.706 1.00 7.96 +ATOM 2719 CB HIS B 231 -3.308 88.687 -42.003 1.00 10.05 +ATOM 2720 CG HIS B 231 -3.514 89.873 -42.884 1.00 4.45 +ATOM 2721 ND1 HIS B 231 -3.540 91.167 -42.386 1.00 14.17 +ATOM 2722 CD2 HIS B 231 -3.743 89.978 -44.205 1.00 8.07 +ATOM 2723 CE1 HIS B 231 -3.814 92.023 -43.367 1.00 11.46 +ATOM 2724 NE2 HIS B 231 -3.921 91.338 -44.496 1.00 9.52 +ATOM 2725 N LEU B 232 -1.347 87.908 -39.281 1.00 9.33 +ATOM 2726 CA LEU B 232 -1.211 87.048 -38.168 1.00 10.79 +ATOM 2727 C LEU B 232 -1.990 87.322 -36.867 1.00 11.53 +ATOM 2728 O LEU B 232 -2.351 88.432 -36.581 1.00 9.61 +ATOM 2729 CB LEU B 232 0.289 86.905 -37.838 1.00 6.58 +ATOM 2730 CG LEU B 232 1.204 87.014 -39.059 1.00 6.26 +ATOM 2731 CD1 LEU B 232 2.639 87.509 -38.690 1.00 2.00 +ATOM 2732 CD2 LEU B 232 1.300 85.699 -39.770 1.00 8.32 +ATOM 2733 N THR B 233 -2.050 86.274 -36.041 1.00 13.55 +ATOM 2734 CA THR B 233 -2.766 86.244 -34.802 1.00 17.69 +ATOM 2735 C THR B 233 -1.963 85.429 -33.839 1.00 18.51 +ATOM 2736 O THR B 233 -1.586 84.272 -34.110 1.00 18.86 +ATOM 2737 CB THR B 233 -4.114 85.683 -34.921 1.00 15.29 +ATOM 2738 OG1 THR B 233 -4.012 84.454 -35.648 1.00 22.65 +ATOM 2739 CG2 THR B 233 -5.033 86.635 -35.675 1.00 16.54 +ATOM 2740 N THR B 234 -1.686 86.088 -32.721 1.00 21.39 +ATOM 2741 CA THR B 234 -0.809 85.565 -31.717 1.00 24.25 +ATOM 2742 C THR B 234 -1.483 84.491 -30.955 1.00 24.47 +ATOM 2743 O THR B 234 -2.715 84.347 -30.992 1.00 26.05 +ATOM 2744 CB THR B 234 -0.389 86.652 -30.788 1.00 24.84 +ATOM 2745 OG1 THR B 234 0.167 87.710 -31.570 1.00 25.92 +ATOM 2746 CG2 THR B 234 0.698 86.127 -29.884 1.00 31.82 +ATOM 2747 N LYS B 235 -0.671 83.665 -30.317 1.00 26.23 +ATOM 2748 CA LYS B 235 -1.160 82.497 -29.579 1.00 25.36 +ATOM 2749 C LYS B 235 -1.798 83.077 -28.343 1.00 26.05 +ATOM 2750 O LYS B 235 -2.684 83.934 -28.437 1.00 26.41 +ATOM 2751 CB LYS B 235 0.022 81.665 -29.110 1.00 24.60 +ATOM 2752 CG LYS B 235 0.453 80.518 -30.001 1.00 28.91 +ATOM 2753 CD LYS B 235 -0.485 79.259 -29.947 1.00 27.15 +ATOM 2754 CE LYS B 235 0.151 78.062 -30.780 1.00 23.19 +ATOM 2755 NZ LYS B 235 1.588 77.709 -30.374 1.00 24.48 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/alt_model_twochain.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/alt_model_twochain.pdb new file mode 100644 index 0000000000000000000000000000000000000000..13443750ffaa755e551624d33d17a760675694c7 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/alt_model_twochain.pdb @@ -0,0 +1,39 @@ +MODEL 1 +ATOM 1 N MET A 1 27.340 24.430 2.614 1.00 9.67 N +ATOM 2 CA MET A 1 26.266 25.413 2.842 1.00 10.38 C +ATOM 3 C MET A 1 26.913 26.639 3.531 1.00 9.62 C +ATOM 4 O MET A 1 27.886 26.463 4.263 1.00 9.62 O +ATOM 5 CB MET A 1 25.112 24.880 3.649 1.00 13.77 C +ATOM 6 CG MET A 1 25.353 24.860 5.134 1.00 16.29 C +ATOM 7 SD MET A 1 23.930 23.959 5.904 1.00 17.17 S +ATOM 8 CE MET A 1 24.447 23.984 7.620 1.00 16.11 C +ATOM 9 N GLN A 2 26.335 27.770 3.258 1.00 9.27 N +ATOM 10 CA GLN A 2 26.850 29.021 3.898 1.00 9.07 C +ATOM 11 C GLN A 2 26.100 29.253 5.202 1.00 8.72 C +ATOM 12 O GLN A 2 24.865 29.024 5.330 1.00 8.22 O +ATOM 13 CB AGLN A 2 26.733 30.148 2.905 0.50 14.46 C +ATOM 13 CB BGLN A 2 26.733 30.148 2.905 0.50 14.46 C +ATOM 14 CG GLN A 2 26.882 31.546 3.409 1.00 17.01 C +ATOM 15 CD GLN A 2 26.786 32.562 2.270 1.00 20.10 C +ATOM 16 OE1 GLN A 2 27.783 33.160 1.870 1.00 21.89 O +ATOM 17 NE2 GLN A 2 25.562 32.733 1.806 1.00 19.49 N +ATOM 18 N ILE B 3 26.849 29.656 6.217 1.00 5.87 N +ATOM 19 CA ILE B 3 26.235 30.058 7.497 1.00 5.07 C +ATOM 20 C ILE B 3 26.882 31.428 7.862 1.00 4.01 C +ATOM 21 O ILE B 3 27.906 31.711 7.264 1.00 4.61 O +ATOM 22 CB ILE B 3 26.344 29.050 8.645 1.00 6.55 C +ATOM 23 CG1 ILE B 3 27.810 28.748 8.999 1.00 4.72 C +ATOM 24 CG2 ILE B 3 25.491 27.771 8.287 1.00 5.58 C +ATOM 25 CD1 ILE B 3 27.967 28.087 10.417 1.00 10.83 C +ATOM 26 N PHE B 4 26.214 32.097 8.771 1.00 4.55 N +ATOM 27 CA PHE B 4 26.772 33.436 9.197 1.00 4.68 C +ATOM 28 C PHE B 4 27.151 33.362 10.650 1.00 5.30 C +ATOM 29 O PHE B 4 26.350 32.778 11.395 1.00 5.58 O +ATOM 30 CB PHE B 4 25.695 34.498 8.946 1.00 4.83 C +ATOM 31 CG PHE B 4 25.288 34.609 7.499 1.00 7.97 C +ATOM 32 CD1 PHE B 4 24.147 33.966 7.038 1.00 6.69 C +ATOM 33 CD2 PHE B 4 26.136 35.346 6.640 1.00 8.34 C +ATOM 34 CE1 PHE B 4 23.812 34.031 5.677 1.00 9.10 C +ATOM 35 CE2 PHE B 4 25.810 35.392 5.267 1.00 10.61 C +ATOM 36 CZ PHE B 4 24.620 34.778 4.853 1.00 8.90 C +ENDMDL diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/dummy.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/dummy.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/empty.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/empty.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/empty_model.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/empty_model.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e7071b5b70a5645ae28ef0bc5d35af56949809b --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/empty_model.pdb @@ -0,0 +1,2 @@ +MODEL 1 +ENDMDL diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/err.config b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/err.config new file mode 100644 index 0000000000000000000000000000000000000000..ba8162417c9d90815a16755299cf55ed3aa07e5b --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/err.config @@ -0,0 +1,16 @@ +# This file contains all the types of errors caught by the parser. +# Parsing might stop before it reaches all of them, but this +# gives full coverage of the source file at least. + +types: +f 1.0 g +f 2.0 g +only two +c not-a-number e + +atoms: +k l f +k l f +k l m +only two +h i not-a-type diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/reference_bfactors.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/reference_bfactors.pdb new file mode 100644 index 0000000000000000000000000000000000000000..411f2f186413a70827702429419ea6290d7c6f43 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/reference_bfactors.pdb @@ -0,0 +1,605 @@ +MODEL 1 +ATOM 1 N MET A 1 27.340 24.430 2.614 1.23 1.23 +ATOM 2 CA MET A 1 26.266 25.413 2.842 1.23 1.23 +ATOM 3 C MET A 1 26.913 26.639 3.531 1.23 1.23 +ATOM 4 O MET A 1 27.886 26.463 4.263 1.23 1.23 +ATOM 5 CB MET A 1 25.112 24.880 3.649 1.23 1.23 +ATOM 6 CG MET A 1 25.353 24.860 5.134 1.23 1.23 +ATOM 7 SD MET A 1 23.930 23.959 5.904 1.23 1.23 +ATOM 8 CE MET A 1 24.447 23.984 7.620 1.23 1.23 +ATOM 9 N GLN A 2 26.335 27.770 3.258 1.23 1.23 +ATOM 10 CA GLN A 2 26.850 29.021 3.898 1.23 1.23 +ATOM 11 C GLN A 2 26.100 29.253 5.202 1.23 1.23 +ATOM 12 O GLN A 2 24.865 29.024 5.330 1.23 1.23 +ATOM 13 CB GLN A 2 26.733 30.148 2.905 1.23 1.23 +ATOM 14 CG GLN A 2 26.882 31.546 3.409 1.23 1.23 +ATOM 15 CD GLN A 2 26.786 32.562 2.270 1.23 1.23 +ATOM 16 OE1 GLN A 2 27.783 33.160 1.870 1.23 1.23 +ATOM 17 NE2 GLN A 2 25.562 32.733 1.806 1.23 1.23 +ATOM 18 N ILE A 3 26.849 29.656 6.217 1.23 1.23 +ATOM 19 CA ILE A 3 26.235 30.058 7.497 1.23 1.23 +ATOM 20 C ILE A 3 26.882 31.428 7.862 1.23 1.23 +ATOM 21 O ILE A 3 27.906 31.711 7.264 1.23 1.23 +ATOM 22 CB ILE A 3 26.344 29.050 8.645 1.23 1.23 +ATOM 23 CG1 ILE A 3 27.810 28.748 8.999 1.23 1.23 +ATOM 24 CG2 ILE A 3 25.491 27.771 8.287 1.23 1.23 +ATOM 25 CD1 ILE A 3 27.967 28.087 10.417 1.23 1.23 +ATOM 26 N PHE A 4 26.214 32.097 8.771 1.23 1.23 +ATOM 27 CA PHE A 4 26.772 33.436 9.197 1.23 1.23 +ATOM 28 C PHE A 4 27.151 33.362 10.650 1.23 1.23 +ATOM 29 O PHE A 4 26.350 32.778 11.395 1.23 1.23 +ATOM 30 CB PHE A 4 25.695 34.498 8.946 1.23 1.23 +ATOM 31 CG PHE A 4 25.288 34.609 7.499 1.23 1.23 +ATOM 32 CD1 PHE A 4 24.147 33.966 7.038 1.23 1.23 +ATOM 33 CD2 PHE A 4 26.136 35.346 6.640 1.23 1.23 +ATOM 34 CE1 PHE A 4 23.812 34.031 5.677 1.23 1.23 +ATOM 35 CE2 PHE A 4 25.810 35.392 5.267 1.23 1.23 +ATOM 36 CZ PHE A 4 24.620 34.778 4.853 1.23 1.23 +ATOM 37 N VAL A 5 28.260 33.943 11.096 1.23 1.23 +ATOM 38 CA VAL A 5 28.605 33.965 12.503 1.23 1.23 +ATOM 39 C VAL A 5 28.638 35.461 12.900 1.23 1.23 +ATOM 40 O VAL A 5 29.522 36.103 12.320 1.23 1.23 +ATOM 41 CB VAL A 5 29.963 33.317 12.814 1.23 1.23 +ATOM 42 CG1 VAL A 5 30.211 33.394 14.304 1.23 1.23 +ATOM 43 CG2 VAL A 5 29.957 31.838 12.352 1.23 1.23 +ATOM 44 N LYS A 6 27.751 35.867 13.740 1.23 1.23 +ATOM 45 CA LYS A 6 27.691 37.315 14.143 1.23 1.23 +ATOM 46 C LYS A 6 28.469 37.475 15.420 1.23 1.23 +ATOM 47 O LYS A 6 28.213 36.753 16.411 1.23 1.23 +ATOM 48 CB LYS A 6 26.219 37.684 14.307 1.23 1.23 +ATOM 49 CG LYS A 6 25.884 39.139 14.615 1.23 1.23 +ATOM 50 CD LYS A 6 24.348 39.296 14.642 1.23 1.23 +ATOM 51 CE LYS A 6 23.865 40.723 14.749 1.23 1.23 +ATOM 52 NZ LYS A 6 22.375 40.720 14.907 1.23 1.23 +ATOM 53 N THR A 7 29.426 38.430 15.446 1.23 1.23 +ATOM 54 CA THR A 7 30.225 38.643 16.662 1.23 1.23 +ATOM 55 C THR A 7 29.664 39.839 17.434 1.23 1.23 +ATOM 56 O THR A 7 28.850 40.565 16.859 1.23 1.23 +ATOM 57 CB THR A 7 31.744 38.879 16.299 1.23 1.23 +ATOM 58 OG1 THR A 7 31.737 40.257 15.824 1.23 1.23 +ATOM 59 CG2 THR A 7 32.260 37.969 15.171 1.23 1.23 +ATOM 60 N LEU A 8 30.132 40.069 18.642 1.23 1.23 +ATOM 61 CA LEU A 8 29.607 41.180 19.467 1.23 1.23 +ATOM 62 C LEU A 8 30.075 42.538 18.984 1.23 1.23 +ATOM 63 O LEU A 8 29.586 43.570 19.483 1.23 1.23 +ATOM 64 CB LEU A 8 29.919 40.890 20.938 1.23 1.23 +ATOM 65 CG LEU A 8 29.183 39.722 21.581 1.23 1.23 +ATOM 66 CD1 LEU A 8 29.308 39.750 23.095 1.23 1.23 +ATOM 67 CD2 LEU A 8 27.700 39.721 21.228 1.23 1.23 +ATOM 68 N THR A 9 30.991 42.571 17.998 1.23 1.23 +ATOM 69 CA THR A 9 31.422 43.940 17.553 1.23 1.23 +ATOM 70 C THR A 9 30.755 44.351 16.277 1.23 1.23 +ATOM 71 O THR A 9 31.207 45.268 15.566 1.23 1.23 +ATOM 72 CB THR A 9 32.979 43.918 17.445 1.23 1.23 +ATOM 73 OG1 THR A 9 33.174 43.067 16.265 1.23 1.23 +ATOM 74 CG2 THR A 9 33.657 43.319 18.672 1.23 1.23 +ATOM 75 N GLY A 10 29.721 43.673 15.885 1.23 1.23 +ATOM 76 CA GLY A 10 28.978 43.960 14.678 1.23 1.23 +ATOM 77 C GLY A 10 29.604 43.507 13.393 1.23 1.23 +ATOM 78 O GLY A 10 29.219 43.981 12.301 1.23 1.23 +ATOM 79 N LYS A 11 30.563 42.623 13.495 1.23 1.23 +ATOM 80 CA LYS A 11 31.191 42.012 12.331 1.23 1.23 +ATOM 81 C LYS A 11 30.459 40.666 12.130 1.23 1.23 +ATOM 82 O LYS A 11 30.253 39.991 13.133 1.23 1.23 +ATOM 83 CB LYS A 11 32.672 41.717 12.505 1.23 1.23 +ATOM 84 CG LYS A 11 33.280 41.086 11.227 1.23 1.23 +ATOM 85 CD LYS A 11 34.762 40.799 11.470 1.23 1.23 +ATOM 86 CE LYS A 11 35.614 40.847 10.240 1.23 1.23 +ATOM 87 NZ LYS A 11 35.100 40.073 9.101 1.23 1.23 +ATOM 88 N THR A 12 30.163 40.338 10.886 1.23 1.23 +ATOM 89 CA THR A 12 29.542 39.020 10.653 1.23 1.23 +ATOM 90 C THR A 12 30.494 38.261 9.729 1.23 1.23 +ATOM 91 O THR A 12 30.849 38.850 8.706 1.23 1.23 +ATOM 92 CB THR A 12 28.113 39.049 10.015 1.23 1.23 +ATOM 93 OG1 THR A 12 27.280 39.722 10.996 1.23 1.23 +ATOM 94 CG2 THR A 12 27.588 37.635 9.715 1.23 1.23 +ATOM 95 N ILE A 13 30.795 37.015 10.095 1.23 1.23 +ATOM 96 CA ILE A 13 31.720 36.289 9.176 1.23 1.23 +ATOM 97 C ILE A 13 30.955 35.211 8.459 1.23 1.23 +ATOM 98 O ILE A 13 30.025 34.618 9.040 1.23 1.23 +ATOM 99 CB ILE A 13 32.995 35.883 9.934 1.23 1.23 +ATOM 100 CG1 ILE A 13 33.306 34.381 9.840 1.23 1.23 +ATOM 101 CG2 ILE A 13 33.109 36.381 11.435 1.23 1.23 +ATOM 102 CD1 ILE A 13 34.535 34.028 10.720 1.23 1.23 +ATOM 103 N THR A 14 31.244 34.986 7.197 1.23 1.23 +ATOM 104 CA THR A 14 30.505 33.884 6.512 1.23 1.23 +ATOM 105 C THR A 14 31.409 32.680 6.446 1.23 1.23 +ATOM 106 O THR A 14 32.619 32.812 6.125 1.23 1.23 +ATOM 107 CB THR A 14 30.091 34.393 5.078 1.23 1.23 +ATOM 108 OG1 THR A 14 31.440 34.513 4.487 1.23 1.23 +ATOM 109 CG2 THR A 14 29.420 35.756 5.119 1.23 1.23 +ATOM 110 N LEU A 15 30.884 31.485 6.666 1.23 1.23 +ATOM 111 CA LEU A 15 31.677 30.275 6.639 1.23 1.23 +ATOM 112 C LEU A 15 31.022 29.288 5.665 1.23 1.23 +ATOM 113 O LEU A 15 29.809 29.395 5.545 1.23 1.23 +ATOM 114 CB LEU A 15 31.562 29.686 8.045 1.23 1.23 +ATOM 115 CG LEU A 15 32.631 29.444 9.060 1.23 1.23 +ATOM 116 CD1 LEU A 15 33.814 30.390 9.030 1.23 1.23 +ATOM 117 CD2 LEU A 15 31.945 29.449 10.436 1.23 1.23 +ATOM 118 N GLU A 16 31.834 28.412 5.125 1.23 1.23 +ATOM 119 CA GLU A 16 31.220 27.341 4.275 1.23 1.23 +ATOM 120 C GLU A 16 31.440 26.079 5.080 1.23 1.23 +ATOM 121 O GLU A 16 32.576 25.802 5.461 1.23 1.23 +ATOM 122 CB GLU A 16 31.827 27.262 2.894 1.23 1.23 +ATOM 123 CG GLU A 16 31.363 28.410 1.962 1.23 1.23 +ATOM 124 CD GLU A 16 31.671 28.291 0.498 1.23 1.23 +ATOM 125 OE1 GLU A 16 30.869 28.621 -0.366 1.23 1.23 +ATOM 126 OE2 GLU A 16 32.835 27.861 0.278 1.23 1.23 +ATOM 127 N VAL A 17 30.310 25.458 5.384 1.23 1.23 +ATOM 128 CA VAL A 17 30.288 24.245 6.193 1.23 1.23 +ATOM 129 C VAL A 17 29.279 23.227 5.641 1.23 1.23 +ATOM 130 O VAL A 17 28.478 23.522 4.725 1.23 1.23 +ATOM 131 CB VAL A 17 29.903 24.590 7.665 1.23 1.23 +ATOM 132 CG1 VAL A 17 30.862 25.496 8.389 1.23 1.23 +ATOM 133 CG2 VAL A 17 28.476 25.135 7.705 1.23 1.23 +ATOM 134 N GLU A 18 29.380 22.057 6.232 1.23 1.23 +ATOM 135 CA GLU A 18 28.468 20.940 5.980 1.23 1.23 +ATOM 136 C GLU A 18 27.819 20.609 7.316 1.23 1.23 +ATOM 137 O GLU A 18 28.449 20.674 8.360 1.23 1.23 +ATOM 138 CB GLU A 18 29.213 19.697 5.506 1.23 1.23 +ATOM 139 CG GLU A 18 29.728 19.755 4.060 1.23 1.23 +ATOM 140 CD GLU A 18 28.754 20.061 2.978 1.23 1.23 +ATOM 141 OE1 GLU A 18 27.546 19.992 2.985 1.23 1.23 +ATOM 142 OE2 GLU A 18 29.336 20.423 1.904 1.23 1.23 +ATOM 143 N PRO A 19 26.559 20.220 7.288 1.23 1.23 +ATOM 144 CA PRO A 19 25.829 19.825 8.494 1.23 1.23 +ATOM 145 C PRO A 19 26.541 18.732 9.251 1.23 1.23 +ATOM 146 O PRO A 19 26.333 18.536 10.457 1.23 1.23 +ATOM 147 CB PRO A 19 24.469 19.332 7.952 1.23 1.23 +ATOM 148 CG PRO A 19 24.299 20.134 6.704 1.23 1.23 +ATOM 149 CD PRO A 19 25.714 20.108 6.073 1.23 1.23 +ATOM 150 N SER A 20 27.361 17.959 8.559 1.23 1.23 +ATOM 151 CA SER A 20 28.054 16.835 9.210 1.23 1.23 +ATOM 152 C SER A 20 29.258 17.318 9.984 1.23 1.23 +ATOM 153 O SER A 20 29.930 16.477 10.606 1.23 1.23 +ATOM 154 CB SER A 20 28.523 15.820 8.182 1.23 1.23 +ATOM 155 OG SER A 20 28.946 16.445 6.967 1.23 1.23 +ATOM 156 N ASP A 21 29.599 18.599 9.828 1.23 1.23 +ATOM 157 CA ASP A 21 30.796 19.083 10.566 1.23 1.23 +ATOM 158 C ASP A 21 30.491 19.162 12.040 1.23 1.23 +ATOM 159 O ASP A 21 29.367 19.523 12.441 1.23 1.23 +ATOM 160 CB ASP A 21 31.155 20.515 10.048 1.23 1.23 +ATOM 161 CG ASP A 21 31.923 20.436 8.755 1.23 1.23 +ATOM 162 OD1 ASP A 21 32.493 19.374 8.456 1.23 1.23 +ATOM 163 OD2 ASP A 21 31.838 21.402 7.968 1.23 1.23 +ATOM 164 N THR A 22 31.510 18.936 12.852 1.23 1.23 +ATOM 165 CA THR A 22 31.398 19.064 14.286 1.23 1.23 +ATOM 166 C THR A 22 31.593 20.553 14.655 1.23 1.23 +ATOM 167 O THR A 22 32.159 21.311 13.861 1.23 1.23 +ATOM 168 CB THR A 22 32.492 18.193 14.995 1.23 1.23 +ATOM 169 OG1 THR A 22 33.778 18.739 14.516 1.23 1.23 +ATOM 170 CG2 THR A 22 32.352 16.700 14.630 1.23 1.23 +ATOM 171 N ILE A 23 31.113 20.863 15.860 1.23 1.23 +ATOM 172 CA ILE A 23 31.288 22.201 16.417 1.23 1.23 +ATOM 173 C ILE A 23 32.776 22.519 16.577 1.23 1.23 +ATOM 174 O ILE A 23 33.233 23.659 16.384 1.23 1.23 +ATOM 175 CB ILE A 23 30.520 22.300 17.764 1.23 1.23 +ATOM 176 CG1 ILE A 23 29.006 22.043 17.442 1.23 1.23 +ATOM 177 CG2 ILE A 23 30.832 23.699 18.358 1.23 1.23 +ATOM 178 CD1 ILE A 23 28.407 22.948 16.366 1.23 1.23 +ATOM 179 N GLU A 24 33.548 21.526 16.950 1.23 1.23 +ATOM 180 CA GLU A 24 35.031 21.722 17.069 1.23 1.23 +ATOM 181 C GLU A 24 35.615 22.190 15.759 1.23 1.23 +ATOM 182 O GLU A 24 36.532 23.046 15.724 1.23 1.23 +ATOM 183 CB GLU A 24 35.667 20.383 17.447 1.23 1.23 +ATOM 184 CG GLU A 24 37.128 20.293 17.872 1.23 1.23 +ATOM 185 CD GLU A 24 37.561 18.851 18.082 1.23 1.23 +ATOM 186 OE1 GLU A 24 37.758 18.024 17.195 1.23 1.23 +ATOM 187 OE2 GLU A 24 37.628 18.599 19.313 1.23 1.23 +ATOM 188 N ASN A 25 35.139 21.624 14.662 1.23 1.23 +ATOM 189 CA ASN A 25 35.590 21.945 13.302 1.23 1.23 +ATOM 190 C ASN A 25 35.238 23.382 12.920 1.23 1.23 +ATOM 191 O ASN A 25 36.066 24.109 12.333 1.23 1.23 +ATOM 192 CB ASN A 25 35.064 20.957 12.255 1.23 1.23 +ATOM 193 CG ASN A 25 35.541 21.418 10.871 1.23 1.23 +ATOM 194 OD1 ASN A 25 36.772 21.623 10.676 1.23 1.23 +ATOM 195 ND2 ASN A 25 34.628 21.595 9.920 1.23 1.23 +ATOM 196 N VAL A 26 34.007 23.745 13.250 1.23 1.23 +ATOM 197 CA VAL A 26 33.533 25.097 12.978 1.23 1.23 +ATOM 198 C VAL A 26 34.441 26.099 13.684 1.23 1.23 +ATOM 199 O VAL A 26 34.883 27.090 13.093 1.23 1.23 +ATOM 200 CB VAL A 26 32.060 25.257 13.364 1.23 1.23 +ATOM 201 CG1 VAL A 26 31.684 26.749 13.342 1.23 1.23 +ATOM 202 CG2 VAL A 26 31.152 24.421 12.477 1.23 1.23 +ATOM 203 N LYS A 27 34.734 25.822 14.949 1.23 1.23 +ATOM 204 CA LYS A 27 35.596 26.715 15.736 1.23 1.23 +ATOM 205 C LYS A 27 36.975 26.826 15.107 1.23 1.23 +ATOM 206 O LYS A 27 37.579 27.926 15.159 1.23 1.23 +ATOM 207 CB LYS A 27 35.715 26.203 17.172 1.23 1.23 +ATOM 208 CG LYS A 27 34.343 26.445 17.898 1.23 1.23 +ATOM 209 CD LYS A 27 34.509 26.077 19.360 1.23 1.23 +ATOM 210 CE LYS A 27 33.206 26.311 20.122 1.23 1.23 +ATOM 211 NZ LYS A 27 33.455 25.910 21.546 1.23 1.23 +ATOM 212 N ALA A 28 37.499 25.743 14.571 1.23 1.23 +ATOM 213 CA ALA A 28 38.794 25.761 13.880 1.23 1.23 +ATOM 214 C ALA A 28 38.728 26.591 12.611 1.23 1.23 +ATOM 215 O ALA A 28 39.704 27.346 12.277 1.23 1.23 +ATOM 216 CB ALA A 28 39.285 24.336 13.566 1.23 1.23 +ATOM 217 N LYS A 29 37.633 26.543 11.867 1.23 1.23 +ATOM 218 CA LYS A 29 37.471 27.391 10.668 1.23 1.23 +ATOM 219 C LYS A 29 37.441 28.882 11.052 1.23 1.23 +ATOM 220 O LYS A 29 38.020 29.772 10.382 1.23 1.23 +ATOM 221 CB LYS A 29 36.193 27.058 9.911 1.23 1.23 +ATOM 222 CG LYS A 29 36.153 25.620 9.409 1.23 1.23 +ATOM 223 CD LYS A 29 34.758 25.280 8.900 1.23 1.23 +ATOM 224 CE LYS A 29 34.793 24.264 7.767 1.23 1.23 +ATOM 225 NZ LYS A 29 34.914 24.944 6.441 1.23 1.23 +ATOM 226 N ILE A 30 36.811 29.170 12.192 1.23 1.23 +ATOM 227 CA ILE A 30 36.731 30.570 12.645 1.23 1.23 +ATOM 228 C ILE A 30 38.148 30.981 13.069 1.23 1.23 +ATOM 229 O ILE A 30 38.544 32.150 12.856 1.23 1.23 +ATOM 230 CB ILE A 30 35.708 30.776 13.806 1.23 1.23 +ATOM 231 CG1 ILE A 30 34.228 30.630 13.319 1.23 1.23 +ATOM 232 CG2 ILE A 30 35.874 32.138 14.512 1.23 1.23 +ATOM 233 CD1 ILE A 30 33.284 30.504 14.552 1.23 1.23 +ATOM 234 N GLN A 31 38.883 30.110 13.713 1.23 1.23 +ATOM 235 CA GLN A 31 40.269 30.508 14.115 1.23 1.23 +ATOM 236 C GLN A 31 41.092 30.808 12.851 1.23 1.23 +ATOM 237 O GLN A 31 41.828 31.808 12.681 1.23 1.23 +ATOM 238 CB GLN A 31 40.996 29.399 14.865 1.23 1.23 +ATOM 239 CG GLN A 31 42.445 29.848 15.182 1.23 1.23 +ATOM 240 CD GLN A 31 43.090 28.828 16.095 1.23 1.23 +ATOM 241 OE1 GLN A 31 42.770 27.655 15.906 1.23 1.23 +ATOM 242 NE2 GLN A 31 43.898 29.252 17.050 1.23 1.23 +ATOM 243 N ASP A 32 41.001 29.878 11.931 1.23 1.23 +ATOM 244 CA ASP A 32 41.718 30.022 10.643 1.23 1.23 +ATOM 245 C ASP A 32 41.399 31.338 9.967 1.23 1.23 +ATOM 246 O ASP A 32 42.260 32.036 9.381 1.23 1.23 +ATOM 247 CB ASP A 32 41.398 28.780 9.810 1.23 1.23 +ATOM 248 CG ASP A 32 42.626 28.557 8.928 1.23 1.23 +ATOM 249 OD1 ASP A 32 43.666 28.262 9.539 1.23 1.23 +ATOM 250 OD2 ASP A 32 42.430 28.812 7.728 1.23 1.23 +ATOM 251 N LYS A 33 40.117 31.750 9.988 1.23 1.23 +ATOM 252 CA LYS A 33 39.808 32.994 9.233 1.23 1.23 +ATOM 253 C LYS A 33 39.837 34.271 9.995 1.23 1.23 +ATOM 254 O LYS A 33 40.164 35.323 9.345 1.23 1.23 +ATOM 255 CB LYS A 33 38.615 32.801 8.320 1.23 1.23 +ATOM 256 CG LYS A 33 37.220 32.822 8.827 1.23 1.23 +ATOM 257 CD LYS A 33 36.351 33.613 7.838 1.23 1.23 +ATOM 258 CE LYS A 33 36.322 32.944 6.477 1.23 1.23 +ATOM 259 NZ LYS A 33 35.768 33.945 5.489 1.23 1.23 +ATOM 260 N GLU A 34 39.655 34.335 11.285 1.23 1.23 +ATOM 261 CA GLU A 34 39.676 35.547 12.072 1.23 1.23 +ATOM 262 C GLU A 34 40.675 35.527 13.200 1.23 1.23 +ATOM 263 O GLU A 34 40.814 36.528 13.911 1.23 1.23 +ATOM 264 CB GLU A 34 38.290 35.814 12.698 1.23 1.23 +ATOM 265 CG GLU A 34 37.156 35.985 11.688 1.23 1.23 +ATOM 266 CD GLU A 34 37.192 37.361 11.033 1.23 1.23 +ATOM 267 OE1 GLU A 34 37.519 38.360 11.645 1.23 1.23 +ATOM 268 OE2 GLU A 34 36.861 37.320 9.822 1.23 1.23 +ATOM 269 N GLY A 35 41.317 34.393 13.432 1.23 1.23 +ATOM 270 CA GLY A 35 42.345 34.269 14.431 1.23 1.23 +ATOM 271 C GLY A 35 41.949 34.076 15.842 1.23 1.23 +ATOM 272 O GLY A 35 42.829 34.000 16.739 1.23 1.23 +ATOM 273 N ILE A 36 40.642 33.916 16.112 1.23 1.23 +ATOM 274 CA ILE A 36 40.226 33.716 17.509 1.23 1.23 +ATOM 275 C ILE A 36 40.449 32.278 17.945 1.23 1.23 +ATOM 276 O ILE A 36 39.936 31.336 17.315 1.23 1.23 +ATOM 277 CB ILE A 36 38.693 34.106 17.595 1.23 1.23 +ATOM 278 CG1 ILE A 36 38.471 35.546 17.045 1.23 1.23 +ATOM 279 CG2 ILE A 36 38.146 33.932 19.027 1.23 1.23 +ATOM 280 CD1 ILE A 36 36.958 35.746 16.680 1.23 1.23 +ATOM 281 N PRO A 37 41.189 32.085 19.031 1.23 1.23 +ATOM 282 CA PRO A 37 41.461 30.751 19.594 1.23 1.23 +ATOM 283 C PRO A 37 40.168 30.026 19.918 1.23 1.23 +ATOM 284 O PRO A 37 39.264 30.662 20.521 1.23 1.23 +ATOM 285 CB PRO A 37 42.195 31.142 20.913 1.23 1.23 +ATOM 286 CG PRO A 37 42.904 32.414 20.553 1.23 1.23 +ATOM 287 CD PRO A 37 41.822 33.188 19.813 1.23 1.23 +ATOM 288 N PRO A 38 40.059 28.758 19.607 1.23 1.23 +ATOM 289 CA PRO A 38 38.817 28.020 19.889 1.23 1.23 +ATOM 290 C PRO A 38 38.421 28.048 21.341 1.23 1.23 +ATOM 291 O PRO A 38 37.213 28.036 21.704 1.23 1.23 +ATOM 292 CB PRO A 38 39.090 26.629 19.325 1.23 1.23 +ATOM 293 CG PRO A 38 40.082 26.904 18.198 1.23 1.23 +ATOM 294 CD PRO A 38 41.035 27.909 18.879 1.23 1.23 +ATOM 295 N ASP A 39 39.374 28.090 22.240 1.23 1.23 +ATOM 296 CA ASP A 39 39.063 28.063 23.695 1.23 1.23 +ATOM 297 C ASP A 39 38.365 29.335 24.159 1.23 1.23 +ATOM 298 O ASP A 39 37.684 29.390 25.221 1.23 1.23 +ATOM 299 CB ASP A 39 40.340 27.692 24.468 1.23 1.23 +ATOM 300 CG ASP A 39 40.559 28.585 25.675 1.23 1.23 +ATOM 301 OD1 ASP A 39 40.716 29.809 25.456 1.23 1.23 +ATOM 302 OD2 ASP A 39 40.549 28.090 26.840 1.23 1.23 +ATOM 303 N GLN A 40 38.419 30.373 23.341 1.23 1.23 +ATOM 304 CA GLN A 40 37.738 31.637 23.712 1.23 1.23 +ATOM 305 C GLN A 40 36.334 31.742 23.087 1.23 1.23 +ATOM 306 O GLN A 40 35.574 32.618 23.483 1.23 1.23 +ATOM 307 CB GLN A 40 38.528 32.854 23.182 1.23 1.23 +ATOM 308 CG GLN A 40 39.919 32.854 23.840 1.23 1.23 +ATOM 309 CD GLN A 40 40.760 34.036 23.394 1.23 1.23 +ATOM 310 OE1 GLN A 40 41.975 34.008 23.624 1.23 1.23 +ATOM 311 NE2 GLN A 40 40.140 35.007 22.775 1.23 1.23 +ATOM 312 N GLN A 41 36.000 30.860 22.172 1.23 1.23 +ATOM 313 CA GLN A 41 34.738 30.875 21.473 1.23 1.23 +ATOM 314 C GLN A 41 33.589 30.189 22.181 1.23 1.23 +ATOM 315 O GLN A 41 33.580 29.009 22.499 1.23 1.23 +ATOM 316 CB GLN A 41 34.876 30.237 20.066 1.23 1.23 +ATOM 317 CG GLN A 41 36.012 30.860 19.221 1.23 1.23 +ATOM 318 CD GLN A 41 36.083 30.194 17.875 1.23 1.23 +ATOM 319 OE1 GLN A 41 35.048 29.702 17.393 1.23 1.23 +ATOM 320 NE2 GLN A 41 37.228 30.126 17.233 1.23 1.23 +ATOM 321 N ARG A 42 32.478 30.917 22.269 1.23 1.23 +ATOM 322 CA ARG A 42 31.200 30.329 22.780 1.23 1.23 +ATOM 323 C ARG A 42 30.210 30.509 21.650 1.23 1.23 +ATOM 324 O ARG A 42 29.978 31.726 21.269 1.23 1.23 +ATOM 325 CB ARG A 42 30.847 30.931 24.118 1.23 1.23 +ATOM 326 CG ARG A 42 29.412 30.796 24.598 1.23 1.23 +ATOM 327 CD ARG A 42 29.271 31.314 26.016 1.23 1.23 +ATOM 328 NE ARG A 42 27.875 31.317 26.443 1.23 1.23 +ATOM 329 CZ ARG A 42 27.132 32.423 26.574 1.23 1.23 +ATOM 330 NH1 ARG A 42 27.630 33.656 26.461 1.23 1.23 +ATOM 331 NH2 ARG A 42 25.810 32.299 26.732 1.23 1.23 +ATOM 332 N LEU A 43 29.694 29.436 21.054 1.23 1.23 +ATOM 333 CA LEU A 43 28.762 29.573 19.906 1.23 1.23 +ATOM 334 C LEU A 43 27.331 29.317 20.364 1.23 1.23 +ATOM 335 O LEU A 43 27.101 28.346 21.097 1.23 1.23 +ATOM 336 CB LEU A 43 29.151 28.655 18.755 1.23 1.23 +ATOM 337 CG LEU A 43 30.416 28.912 17.980 1.23 1.23 +ATOM 338 CD1 LEU A 43 30.738 27.693 17.122 1.23 1.23 +ATOM 339 CD2 LEU A 43 30.205 30.168 17.129 1.23 1.23 +ATOM 340 N ILE A 44 26.436 30.232 20.004 1.23 1.23 +ATOM 341 CA ILE A 44 25.034 30.170 20.401 1.23 1.23 +ATOM 342 C ILE A 44 24.101 30.149 19.196 1.23 1.23 +ATOM 343 O ILE A 44 24.196 30.948 18.287 1.23 1.23 +ATOM 344 CB ILE A 44 24.639 31.426 21.286 1.23 1.23 +ATOM 345 CG1 ILE A 44 25.646 31.670 22.421 1.23 1.23 +ATOM 346 CG2 ILE A 44 23.181 31.309 21.824 1.23 1.23 +ATOM 347 CD1 ILE A 44 25.778 30.436 23.356 1.23 1.23 +ATOM 348 N PHE A 45 23.141 29.187 19.241 1.23 1.23 +ATOM 349 CA PHE A 45 22.126 29.062 18.183 1.23 1.23 +ATOM 350 C PHE A 45 20.835 28.629 18.904 1.23 1.23 +ATOM 351 O PHE A 45 20.821 27.734 19.749 1.23 1.23 +ATOM 352 CB PHE A 45 22.494 28.057 17.109 1.23 1.23 +ATOM 353 CG PHE A 45 21.447 27.869 16.026 1.23 1.23 +ATOM 354 CD1 PHE A 45 21.325 28.813 15.005 1.23 1.23 +ATOM 355 CD2 PHE A 45 20.638 26.735 16.053 1.23 1.23 +ATOM 356 CE1 PHE A 45 20.369 28.648 14.001 1.23 1.23 +ATOM 357 CE2 PHE A 45 19.677 26.539 15.051 1.23 1.23 +ATOM 358 CZ PHE A 45 19.593 27.465 14.021 1.23 1.23 +ATOM 359 N ALA A 46 19.810 29.378 18.578 1.23 1.23 +ATOM 360 CA ALA A 46 18.443 29.143 19.083 1.23 1.23 +ATOM 361 C ALA A 46 18.453 28.941 20.591 1.23 1.23 +ATOM 362 O ALA A 46 17.860 27.994 21.128 1.23 1.23 +ATOM 363 CB ALA A 46 17.864 27.977 18.346 1.23 1.23 +ATOM 364 N GLY A 47 19.172 29.808 21.243 1.23 1.23 +ATOM 365 CA GLY A 47 19.399 29.894 22.655 1.23 1.23 +ATOM 366 C GLY A 47 20.083 28.729 23.321 1.23 1.23 +ATOM 367 O GLY A 47 19.991 28.584 24.561 1.23 1.23 +ATOM 368 N LYS A 48 20.801 27.931 22.578 1.23 1.23 +ATOM 369 CA LYS A 48 21.550 26.796 23.133 1.23 1.23 +ATOM 370 C LYS A 48 23.046 27.087 22.913 1.23 1.23 +ATOM 371 O LYS A 48 23.383 27.627 21.870 1.23 1.23 +ATOM 372 CB LYS A 48 21.242 25.519 22.391 1.23 1.23 +ATOM 373 CG LYS A 48 19.762 25.077 22.455 1.23 1.23 +ATOM 374 CD LYS A 48 19.634 23.885 21.531 1.23 1.23 +ATOM 375 CE LYS A 48 18.791 24.221 20.313 1.23 1.23 +ATOM 376 NZ LYS A 48 17.440 24.655 20.827 1.23 1.23 +ATOM 377 N GLN A 49 23.880 26.727 23.851 1.23 1.23 +ATOM 378 CA GLN A 49 25.349 26.872 23.643 1.23 1.23 +ATOM 379 C GLN A 49 25.743 25.586 22.922 1.23 1.23 +ATOM 380 O GLN A 49 25.325 24.489 23.378 1.23 1.23 +ATOM 381 CB GLN A 49 26.070 27.025 24.960 1.23 1.23 +ATOM 382 CG GLN A 49 27.553 27.356 24.695 1.23 1.23 +ATOM 383 CD GLN A 49 28.262 27.576 26.020 1.23 1.23 +ATOM 384 OE1 GLN A 49 29.189 26.840 26.335 1.23 1.23 +ATOM 385 NE2 GLN A 49 27.777 28.585 26.739 1.23 1.23 +ATOM 386 N LEU A 50 26.465 25.689 21.833 1.23 1.23 +ATOM 387 CA LEU A 50 26.826 24.521 21.012 1.23 1.23 +ATOM 388 C LEU A 50 27.994 23.781 21.643 1.23 1.23 +ATOM 389 O LEU A 50 28.904 24.444 22.098 1.23 1.23 +ATOM 390 CB LEU A 50 27.043 24.992 19.571 1.23 1.23 +ATOM 391 CG LEU A 50 25.931 25.844 18.959 1.23 1.23 +ATOM 392 CD1 LEU A 50 26.203 26.083 17.471 1.23 1.23 +ATOM 393 CD2 LEU A 50 24.577 25.190 19.079 1.23 1.23 +ATOM 394 N GLU A 51 27.942 22.448 21.648 1.23 1.23 +ATOM 395 CA GLU A 51 29.015 21.657 22.288 1.23 1.23 +ATOM 396 C GLU A 51 29.942 21.106 21.240 1.23 1.23 +ATOM 397 O GLU A 51 29.470 20.677 20.190 1.23 1.23 +ATOM 398 CB GLU A 51 28.348 20.540 23.066 1.23 1.23 +ATOM 399 CG GLU A 51 29.247 19.456 23.705 1.23 1.23 +ATOM 400 CD GLU A 51 28.722 19.047 25.066 1.23 1.23 +ATOM 401 OE1 GLU A 51 29.139 18.132 25.746 1.23 1.23 +ATOM 402 OE2 GLU A 51 27.777 19.842 25.367 1.23 1.23 +ATOM 403 N ASP A 52 31.233 21.090 21.459 1.23 1.23 +ATOM 404 CA ASP A 52 32.262 20.670 20.514 1.23 1.23 +ATOM 405 C ASP A 52 32.128 19.364 19.750 1.23 1.23 +ATOM 406 O ASP A 52 32.546 19.317 18.558 1.23 1.23 +ATOM 407 CB ASP A 52 33.638 20.716 21.242 1.23 1.23 +ATOM 408 CG ASP A 52 34.174 22.129 21.354 1.23 1.23 +ATOM 409 OD1 ASP A 52 35.252 22.322 21.958 1.23 1.23 +ATOM 410 OD2 ASP A 52 33.544 23.086 20.883 1.23 1.23 +ATOM 411 N GLY A 53 31.697 18.311 20.406 1.23 1.23 +ATOM 412 CA GLY A 53 31.568 16.962 19.825 1.23 1.23 +ATOM 413 C GLY A 53 30.320 16.698 19.051 1.23 1.23 +ATOM 414 O GLY A 53 30.198 15.657 18.366 1.23 1.23 +ATOM 415 N ARG A 54 29.340 17.594 19.076 1.23 1.23 +ATOM 416 CA ARG A 54 28.108 17.439 18.276 1.23 1.23 +ATOM 417 C ARG A 54 28.375 17.999 16.887 1.23 1.23 +ATOM 418 O ARG A 54 29.326 18.786 16.690 1.23 1.23 +ATOM 419 CB ARG A 54 26.926 18.191 18.892 1.23 1.23 +ATOM 420 CG ARG A 54 26.621 17.799 20.352 1.23 1.23 +ATOM 421 CD ARG A 54 26.010 16.370 20.280 1.23 1.23 +ATOM 422 NE ARG A 54 26.975 15.521 20.942 1.23 1.23 +ATOM 423 CZ ARG A 54 27.603 14.423 20.655 1.23 1.23 +ATOM 424 NH1 ARG A 54 27.479 13.733 19.537 1.23 1.23 +ATOM 425 NH2 ARG A 54 28.519 13.967 21.550 1.23 1.23 +ATOM 426 N THR A 55 27.510 17.689 15.954 1.23 1.23 +ATOM 427 CA THR A 55 27.574 18.192 14.563 1.23 1.23 +ATOM 428 C THR A 55 26.482 19.280 14.432 1.23 1.23 +ATOM 429 O THR A 55 25.609 19.388 15.287 1.23 1.23 +ATOM 430 CB THR A 55 27.299 17.055 13.533 1.23 1.23 +ATOM 431 OG1 THR A 55 25.925 16.611 13.913 1.23 1.23 +ATOM 432 CG2 THR A 55 28.236 15.864 13.558 1.23 1.23 +ATOM 433 N LEU A 56 26.585 20.063 13.378 1.23 1.23 +ATOM 434 CA LEU A 56 25.594 21.109 13.072 1.23 1.23 +ATOM 435 C LEU A 56 24.241 20.436 12.857 1.23 1.23 +ATOM 436 O LEU A 56 23.264 20.951 13.329 1.23 1.23 +ATOM 437 CB LEU A 56 26.084 21.888 11.833 1.23 1.23 +ATOM 438 CG LEU A 56 27.426 22.616 11.902 1.23 1.23 +ATOM 439 CD1 LEU A 56 27.718 23.341 10.578 1.23 1.23 +ATOM 440 CD2 LEU A 56 27.380 23.721 12.955 1.23 1.23 +ATOM 441 N SER A 57 24.240 19.233 12.246 1.23 1.23 +ATOM 442 CA SER A 57 22.924 18.583 12.025 1.23 1.23 +ATOM 443 C SER A 57 22.229 18.244 13.325 1.23 1.23 +ATOM 444 O SER A 57 20.963 18.253 13.395 1.23 1.23 +ATOM 445 CB SER A 57 23.059 17.326 11.154 1.23 1.23 +ATOM 446 OG SER A 57 23.914 16.395 11.755 1.23 1.23 +ATOM 447 N ASP A 58 22.997 17.978 14.366 1.23 1.23 +ATOM 448 CA ASP A 58 22.418 17.638 15.693 1.23 1.23 +ATOM 449 C ASP A 58 21.460 18.737 16.163 1.23 1.23 +ATOM 450 O ASP A 58 20.497 18.506 16.900 1.23 1.23 +ATOM 451 CB ASP A 58 23.461 17.331 16.741 1.23 1.23 +ATOM 452 CG ASP A 58 24.184 16.016 16.619 1.23 1.23 +ATOM 453 OD1 ASP A 58 25.303 15.894 17.152 1.23 1.23 +ATOM 454 OD2 ASP A 58 23.572 15.107 15.975 1.23 1.23 +ATOM 455 N TYR A 59 21.846 19.954 15.905 1.23 1.23 +ATOM 456 CA TYR A 59 21.079 21.149 16.251 1.23 1.23 +ATOM 457 C TYR A 59 20.142 21.590 15.149 1.23 1.23 +ATOM 458 O TYR A 59 19.499 22.645 15.321 1.23 1.23 +ATOM 459 CB TYR A 59 22.085 22.254 16.581 1.23 1.23 +ATOM 460 CG TYR A 59 22.945 21.951 17.785 1.23 1.23 +ATOM 461 CD1 TYR A 59 24.272 21.544 17.644 1.23 1.23 +ATOM 462 CD2 TYR A 59 22.437 22.157 19.065 1.23 1.23 +ATOM 463 CE1 TYR A 59 25.052 21.285 18.776 1.23 1.23 +ATOM 464 CE2 TYR A 59 23.204 21.907 20.192 1.23 1.23 +ATOM 465 CZ TYR A 59 24.517 21.470 20.030 1.23 1.23 +ATOM 466 OH TYR A 59 25.248 21.302 21.191 1.23 1.23 +ATOM 467 N ASN A 60 19.993 20.884 14.049 1.23 1.23 +ATOM 468 CA ASN A 60 19.065 21.352 12.999 1.23 1.23 +ATOM 469 C ASN A 60 19.442 22.745 12.510 1.23 1.23 +ATOM 470 O ASN A 60 18.571 23.610 12.289 1.23 1.23 +ATOM 471 CB ASN A 60 17.586 21.282 13.461 1.23 1.23 +ATOM 472 CG ASN A 60 16.576 21.258 12.315 1.23 1.23 +ATOM 473 OD1 ASN A 60 15.440 21.819 12.378 1.23 1.23 +ATOM 474 ND2 ASN A 60 16.924 20.586 11.216 1.23 1.23 +ATOM 475 N ILE A 61 20.717 22.964 12.260 1.23 1.23 +ATOM 476 CA ILE A 61 21.184 24.263 11.690 1.23 1.23 +ATOM 477 C ILE A 61 21.110 24.111 10.173 1.23 1.23 +ATOM 478 O ILE A 61 21.841 23.198 9.686 1.23 1.23 +ATOM 479 CB ILE A 61 22.650 24.516 12.172 1.23 1.23 +ATOM 480 CG1 ILE A 61 22.662 24.819 13.699 1.23 1.23 +ATOM 481 CG2 ILE A 61 23.376 25.645 11.409 1.23 1.23 +ATOM 482 CD1 ILE A 61 24.123 24.981 14.195 1.23 1.23 +ATOM 483 N GLN A 62 20.291 24.875 9.507 1.23 1.23 +ATOM 484 CA GLN A 62 20.081 24.773 8.033 1.23 1.23 +ATOM 485 C GLN A 62 20.822 25.914 7.332 1.23 1.23 +ATOM 486 O GLN A 62 21.323 26.830 8.008 1.23 1.23 +ATOM 487 CB GLN A 62 18.599 24.736 7.727 1.23 1.23 +ATOM 488 CG GLN A 62 17.819 23.434 7.900 1.23 1.23 +ATOM 489 CD GLN A 62 16.509 23.529 7.116 1.23 1.23 +ATOM 490 OE1 GLN A 62 15.446 22.980 7.433 1.23 1.23 +ATOM 491 NE2 GLN A 62 16.539 24.293 6.009 1.23 1.23 +ATOM 492 N LYS A 63 20.924 25.862 6.006 1.23 1.23 +ATOM 493 CA LYS A 63 21.656 26.847 5.240 1.23 1.23 +ATOM 494 C LYS A 63 21.127 28.240 5.574 1.23 1.23 +ATOM 495 O LYS A 63 19.958 28.465 5.842 1.23 1.23 +ATOM 496 CB LYS A 63 21.631 26.642 3.731 1.23 1.23 +ATOM 497 CG LYS A 63 20.210 26.423 3.175 1.23 1.23 +ATOM 498 CD LYS A 63 20.268 26.589 1.656 1.23 1.23 +ATOM 499 CE LYS A 63 19.202 25.857 0.891 1.23 1.23 +ATOM 500 NZ LYS A 63 17.884 26.544 1.075 1.23 1.23 +ATOM 501 N GLU A 64 22.099 29.163 5.605 1.23 1.23 +ATOM 502 CA GLU A 64 21.907 30.563 5.881 1.23 1.23 +ATOM 503 C GLU A 64 21.466 30.953 7.261 1.23 1.23 +ATOM 504 O GLU A 64 21.066 32.112 7.533 1.23 1.23 +ATOM 505 CB GLU A 64 21.023 31.223 4.784 1.23 1.23 +ATOM 506 CG GLU A 64 21.861 31.342 3.474 1.23 1.23 +ATOM 507 CD GLU A 64 21.156 30.726 2.311 1.23 1.23 +ATOM 508 OE1 GLU A 64 19.942 30.793 2.170 1.23 1.23 +ATOM 509 OE2 GLU A 64 21.954 30.152 1.535 1.23 1.23 +ATOM 510 N SER A 65 21.674 30.034 8.191 1.23 1.23 +ATOM 511 CA SER A 65 21.419 30.253 9.620 1.23 1.23 +ATOM 512 C SER A 65 22.504 31.228 10.136 1.23 1.23 +ATOM 513 O SER A 65 23.579 31.321 9.554 1.23 1.23 +ATOM 514 CB SER A 65 21.637 28.923 10.353 1.23 1.23 +ATOM 515 OG SER A 65 20.544 28.047 10.059 1.23 1.23 +ATOM 516 N THR A 66 22.241 31.873 11.241 1.23 1.23 +ATOM 517 CA THR A 66 23.212 32.762 11.891 1.23 1.23 +ATOM 518 C THR A 66 23.509 32.224 13.290 1.23 1.23 +ATOM 519 O THR A 66 22.544 31.942 14.034 1.23 1.23 +ATOM 520 CB THR A 66 22.699 34.267 11.985 1.23 1.23 +ATOM 521 OG1 THR A 66 22.495 34.690 10.589 1.23 1.23 +ATOM 522 CG2 THR A 66 23.727 35.131 12.722 1.23 1.23 +ATOM 523 N LEU A 67 24.790 32.021 13.618 1.23 1.23 +ATOM 524 CA LEU A 67 25.149 31.609 14.980 1.23 1.23 +ATOM 525 C LEU A 67 25.698 32.876 15.669 1.23 1.23 +ATOM 526 O LEU A 67 26.158 33.730 14.894 1.23 1.23 +ATOM 527 CB LEU A 67 26.310 30.594 14.967 1.23 1.23 +ATOM 528 CG LEU A 67 26.290 29.480 13.960 1.23 1.23 +ATOM 529 CD1 LEU A 67 27.393 28.442 14.229 1.23 1.23 +ATOM 530 CD2 LEU A 67 24.942 28.807 13.952 1.23 1.23 +ATOM 531 N HIS A 68 25.621 32.945 16.950 1.23 1.23 +ATOM 532 CA HIS A 68 26.179 34.127 17.650 1.23 1.23 +ATOM 533 C HIS A 68 27.475 33.651 18.304 1.23 1.23 +ATOM 534 O HIS A 68 27.507 32.587 18.958 1.23 1.23 +ATOM 535 CB HIS A 68 25.214 34.565 18.780 1.23 1.23 +ATOM 536 CG HIS A 68 23.978 35.121 18.126 1.23 1.23 +ATOM 537 ND1 HIS A 68 23.853 36.432 17.781 1.23 1.23 +ATOM 538 CD2 HIS A 68 22.824 34.514 17.782 1.23 1.23 +ATOM 539 CE1 HIS A 68 22.674 36.627 17.200 1.23 1.23 +ATOM 540 NE2 HIS A 68 22.045 35.455 17.173 1.23 1.23 +ATOM 541 N LEU A 69 28.525 34.447 18.189 1.23 1.23 +ATOM 542 CA LEU A 69 29.801 34.145 18.829 1.23 1.23 +ATOM 543 C LEU A 69 30.052 35.042 20.004 1.23 1.23 +ATOM 544 O LEU A 69 30.105 36.305 19.788 1.23 1.23 +ATOM 545 CB LEU A 69 30.925 34.304 17.753 1.23 1.23 +ATOM 546 CG LEU A 69 32.345 34.183 18.358 1.23 1.23 +ATOM 547 CD1 LEU A 69 32.555 32.783 18.870 1.23 1.23 +ATOM 548 CD2 LEU A 69 33.361 34.491 17.245 1.23 1.23 +ATOM 549 N VAL A 70 30.124 34.533 21.191 1.23 1.23 +ATOM 550 CA VAL A 70 30.479 35.369 22.374 1.23 1.23 +ATOM 551 C VAL A 70 31.901 34.910 22.728 1.23 1.23 +ATOM 552 O VAL A 70 32.190 33.696 22.635 1.23 1.23 +ATOM 553 CB VAL A 70 29.472 35.181 23.498 1.23 1.23 +ATOM 554 CG1 VAL A 70 29.821 35.957 24.765 1.23 1.23 +ATOM 555 CG2 VAL A 70 28.049 35.454 23.071 1.23 1.23 +ATOM 556 N LEU A 71 32.763 35.831 23.090 1.23 1.23 +ATOM 557 CA LEU A 71 34.145 35.472 23.481 1.23 1.23 +ATOM 558 C LEU A 71 34.239 35.353 24.979 1.23 1.23 +ATOM 559 O LEU A 71 33.707 36.197 25.728 1.23 1.23 +ATOM 560 CB LEU A 71 35.114 36.564 22.907 1.23 1.23 +ATOM 561 CG LEU A 71 35.926 35.979 21.737 1.23 1.23 +ATOM 562 CD1 LEU A 71 35.003 35.084 20.920 1.23 1.23 +ATOM 563 CD2 LEU A 71 36.533 37.087 20.917 1.23 1.23 +ATOM 564 N ARG A 72 34.930 34.384 25.451 1.23 1.23 +ATOM 565 CA ARG A 72 35.161 34.174 26.896 1.23 1.23 +ATOM 566 C ARG A 72 36.671 34.296 27.089 1.23 1.23 +ATOM 567 O ARG A 72 37.305 33.233 26.795 1.23 1.23 +ATOM 568 CB ARG A 72 34.717 32.760 27.286 1.23 1.23 +ATOM 569 CG ARG A 72 35.752 32.054 28.160 1.23 1.23 +ATOM 570 CD ARG A 72 35.612 30.577 28.044 1.23 1.23 +ATOM 571 NE ARG A 72 35.040 30.252 26.730 1.23 1.23 +ATOM 572 CZ ARG A 72 34.338 29.103 26.650 1.23 1.23 +ATOM 573 NH1 ARG A 72 34.110 28.437 27.768 1.23 1.23 +ATOM 574 NH2 ARG A 72 34.014 28.657 25.457 1.23 1.23 +ATOM 575 N LEU A 73 37.197 35.397 27.513 1.23 1.23 +ATOM 576 CA LEU A 73 38.668 35.502 27.680 1.23 1.23 +ATOM 577 C LEU A 73 39.076 34.931 29.031 1.23 1.23 +ATOM 578 O LEU A 73 38.297 34.946 29.996 1.23 1.23 +ATOM 579 CB LEU A 73 39.080 36.941 27.406 1.23 1.23 +ATOM 580 CG LEU A 73 39.502 37.340 26.002 1.23 1.23 +ATOM 581 CD1 LEU A 73 38.684 36.647 24.923 1.23 1.23 +ATOM 582 CD2 LEU A 73 39.337 38.854 25.862 1.23 1.23 +ATOM 583 N ARG A 74 40.294 34.412 29.045 1.23 1.23 +ATOM 584 CA ARG A 74 40.873 33.802 30.253 1.23 1.23 +ATOM 585 C ARG A 74 41.765 34.829 30.944 1.23 1.23 +ATOM 586 O ARG A 74 42.945 34.994 30.583 1.23 1.23 +ATOM 587 CB ARG A 74 41.651 32.529 29.923 1.23 1.23 +ATOM 588 CG ARG A 74 41.608 31.444 30.989 1.23 1.23 +ATOM 589 CD ARG A 74 41.896 30.080 30.456 1.23 1.23 +ATOM 590 NE ARG A 74 43.311 29.735 30.563 1.23 1.23 +ATOM 591 CZ ARG A 74 44.174 29.905 29.554 1.23 1.23 +ATOM 592 NH1 ARG A 74 43.754 30.312 28.356 1.23 1.23 +ATOM 593 NH2 ARG A 74 45.477 29.726 29.763 1.23 1.23 +ATOM 594 N GLY A 75 41.165 35.531 31.898 1.23 1.23 +ATOM 595 CA GLY A 75 41.845 36.550 32.686 1.23 1.23 +ATOM 596 C GLY A 75 41.251 37.941 32.588 1.23 1.23 +ATOM 597 O GLY A 75 41.102 38.523 31.500 1.23 1.23 +ATOM 598 N GLY A 76 40.946 38.472 33.757 1.23 1.23 +ATOM 599 CA GLY A 76 40.373 39.813 33.944 1.23 1.23 +ATOM 600 C GLY A 76 40.031 39.992 35.432 1.23 1.23 +ATOM 601 O GLY A 76 38.933 40.525 35.687 1.23 1.23 +ATOM 602 OXT GLY A 76 40.862 39.575 36.251 1.23 1.23 +TER 603 GLY A 76 +ENDMDL diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/restype.reference b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/restype.reference new file mode 100644 index 0000000000000000000000000000000000000000..01b135c7d295492e2370ecc41a29529c6734cbfc --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/restype.reference @@ -0,0 +1,22 @@ +# Residue types in stdin +RES ALA : 118.35 +RES ARG : 546.58 +RES ASN : 165.76 +RES ASP : 395.13 +RES CYS : 0.00 +RES GLN : 418.65 +RES GLU : 644.31 +RES GLY : 447.82 +RES HIS : 77.90 +RES ILE : 67.19 +RES LEU : 351.84 +RES LYS : 639.27 +RES MET : 50.77 +RES PHE : 92.84 +RES PRO : 162.88 +RES SER : 168.12 +RES THR : 409.79 +RES TRP : 0.00 +RES TYR : 35.63 +RES VAL : 41.91 + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ALA.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ALA.pdb new file mode 100644 index 0000000000000000000000000000000000000000..84bdc5b5c6669e92cba62e630f1fcde88327d0c4 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ALA.pdb @@ -0,0 +1,34 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N ALA A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H ALA A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA ALA A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA ALA A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB ALA A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB ALA A 2 3.982 -1.226 4.551 1.00 0.00 H +ATOM 19 2HB ALA A 2 2.545 -1.221 3.775 1.00 0.00 H +ATOM 20 3HB ALA A 2 3.803 -2.060 3.158 1.00 0.00 H +ATOM 21 C ALA A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 22 O ALA A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 23 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 24 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 25 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 26 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 27 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 28 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 29 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 30 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 31 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 32 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 33 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 34 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ARG.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ARG.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8f074646a220976fd5a391359e1109ae7a158fb1 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ARG.pdb @@ -0,0 +1,48 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N ARG A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H ARG A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA ARG A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA ARG A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB ARG A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB ARG A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB ARG A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG ARG A 2 4.160 -1.318 5.039 1.00 0.00 C +ATOM 21 1HG ARG A 2 5.155 -1.351 4.944 1.00 0.00 H +ATOM 22 2HG ARG A 2 3.891 -0.509 5.563 1.00 0.00 H +ATOM 23 CD ARG A 2 3.697 -2.560 5.783 1.00 0.00 C +ATOM 24 1HD ARG A 2 2.702 -2.526 5.879 1.00 0.00 H +ATOM 25 2HD ARG A 2 3.965 -3.368 5.260 1.00 0.00 H +ATOM 26 NE ARG A 2 4.294 -2.640 7.113 1.00 0.00 N +ATOM 27 HE ARG A 2 4.912 -1.892 7.355 1.00 0.00 H +ATOM 28 CZ ARG A 2 4.066 -3.622 7.981 1.00 0.00 C +ATOM 29 NH1 ARG A 2 4.658 -3.608 9.172 1.00 0.00 N +ATOM 30 1HH1 ARG A 2 4.486 -4.346 9.824 1.00 0.00 H +ATOM 31 2HH1 ARG A 2 5.276 -2.860 9.414 1.00 0.00 H +ATOM 32 NH2 ARG A 2 3.245 -4.617 7.659 1.00 0.00 N +ATOM 33 1HH2 ARG A 2 2.799 -4.627 6.763 1.00 0.00 H +ATOM 34 2HH2 ARG A 2 3.073 -5.355 8.311 1.00 0.00 H +ATOM 35 C ARG A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 36 O ARG A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 37 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 38 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 39 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 40 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 41 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 42 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 43 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 44 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 45 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 46 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 47 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 48 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ASN.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ASN.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb74e9c2e3ab852c5a5df471c3e6074370118338 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ASN.pdb @@ -0,0 +1,38 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N ASN A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H ASN A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA ASN A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA ASN A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB ASN A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB ASN A 2 2.544 -1.205 3.765 1.00 0.00 H +ATOM 19 2HB ASN A 2 3.811 -2.049 3.145 1.00 0.00 H +ATOM 20 CG ASN A 2 4.174 -1.293 5.034 1.00 0.00 C +ATOM 21 OD1 ASN A 2 3.931 -2.222 5.802 1.00 0.00 O +ATOM 22 ND2 ASN A 2 4.996 -0.301 5.363 1.00 0.00 N +ATOM 23 1HD2 ASN A 2 5.172 0.440 4.713 1.00 0.00 H +ATOM 24 2HD2 ASN A 2 5.440 -0.295 6.259 1.00 0.00 H +ATOM 25 C ASN A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 26 O ASN A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 27 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 28 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 29 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 30 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 31 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 32 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 33 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 34 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 35 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 36 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 37 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 38 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ASP.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ASP.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f92e0ff96442586bb8b53e580c33ccbd1b1fe9d8 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ASP.pdb @@ -0,0 +1,36 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N ASP A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H ASP A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA ASP A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA ASP A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB ASP A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB ASP A 2 2.544 -1.202 3.763 1.00 0.00 H +ATOM 19 2HB ASP A 2 3.812 -2.047 3.142 1.00 0.00 H +ATOM 20 CG ASP A 2 4.166 -1.306 5.037 1.00 0.00 C +ATOM 21 OD1 ASP A 2 3.882 -2.275 5.773 1.00 0.00 O +ATOM 22 OD2 ASP A 2 4.946 -0.395 5.388 1.00 0.00 O +ATOM 23 C ASP A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 24 O ASP A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 25 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 26 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 27 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 28 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 29 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 30 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 31 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 32 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 33 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 34 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 35 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 36 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/CYS.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/CYS.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ddc6675e0adcc18ef31436acf99cd7a91b4ad82 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/CYS.pdb @@ -0,0 +1,35 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N CYS A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H CYS A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA CYS A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA CYS A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB CYS A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB CYS A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB CYS A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 SG CYS A 2 4.283 -1.326 5.302 1.00 0.00 S +ATOM 21 HG CYS A 2 3.948 -2.156 5.747 1.00 0.00 H +ATOM 22 C CYS A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 23 O CYS A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 24 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 25 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 26 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 27 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 28 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 29 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 30 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 31 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 32 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 33 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 34 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 35 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/GLN.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/GLN.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b12b3e4fc374ed3acff42c9724e5c196c0317bc7 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/GLN.pdb @@ -0,0 +1,41 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N GLN A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H GLN A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA GLN A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA GLN A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB GLN A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB GLN A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB GLN A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG GLN A 2 4.160 -1.318 5.039 1.00 0.00 C +ATOM 21 1HG GLN A 2 5.154 -1.351 4.937 1.00 0.00 H +ATOM 22 2HG GLN A 2 3.888 -0.507 5.557 1.00 0.00 H +ATOM 23 CD GLN A 2 3.713 -2.552 5.806 1.00 0.00 C +ATOM 24 OE1 GLN A 2 4.124 -2.773 6.944 1.00 0.00 O +ATOM 25 NE2 GLN A 2 2.866 -3.370 5.189 1.00 0.00 N +ATOM 26 1HE2 GLN A 2 2.552 -3.159 4.263 1.00 0.00 H +ATOM 27 2HE2 GLN A 2 2.542 -4.196 5.651 1.00 0.00 H +ATOM 28 C GLN A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 29 O GLN A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 30 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 31 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 32 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 33 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 34 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 35 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 36 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 37 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 38 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 39 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 40 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 41 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/GLU.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/GLU.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6e88aadba3aca5fd3425a76ca9f5fec61598655d --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/GLU.pdb @@ -0,0 +1,39 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N GLU A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H GLU A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA GLU A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA GLU A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB GLU A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB GLU A 2 2.544 -1.199 3.762 1.00 0.00 H +ATOM 19 2HB GLU A 2 3.814 -2.045 3.140 1.00 0.00 H +ATOM 20 CG GLU A 2 4.155 -1.327 5.041 1.00 0.00 C +ATOM 21 1HG GLU A 2 5.149 -1.362 4.938 1.00 0.00 H +ATOM 22 2HG GLU A 2 3.881 -0.517 5.560 1.00 0.00 H +ATOM 23 CD GLU A 2 3.711 -2.559 5.812 1.00 0.00 C +ATOM 24 OE1 GLU A 2 4.160 -2.735 6.966 1.00 0.00 O +ATOM 25 OE2 GLU A 2 2.915 -3.351 5.264 1.00 0.00 O +ATOM 26 C GLU A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 27 O GLU A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 28 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 29 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 30 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 31 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 32 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 33 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 34 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 35 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 36 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 37 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 38 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 39 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/GLY.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/GLY.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b6706b628ef15ed729c8f9fa31876eb1c70cd422 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/GLY.pdb @@ -0,0 +1,31 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N GLY A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H GLY A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA GLY A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 1HA GLY A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 2HA GLY A 2 3.685 -0.896 3.391 1.00 0.00 H +ATOM 18 C GLY A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 19 O GLY A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 20 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 21 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 22 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 23 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 24 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 25 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 26 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 27 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 28 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 29 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 30 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 31 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/HIS.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/HIS.pdb new file mode 100644 index 0000000000000000000000000000000000000000..556177d21e00c733a5f627d4c9cdac3a619e26a3 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/HIS.pdb @@ -0,0 +1,41 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N HIS A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H HIS A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA HIS A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA HIS A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB HIS A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB HIS A 2 2.544 -1.202 3.763 1.00 0.00 H +ATOM 19 2HB HIS A 2 3.812 -2.047 3.142 1.00 0.00 H +ATOM 20 CG HIS A 2 4.166 -1.306 5.037 1.00 0.00 C +ATOM 21 CD2 HIS A 2 3.965 -2.280 5.950 1.00 0.00 C +ATOM 22 NE2 HIS A 2 4.698 -1.984 7.044 1.00 0.00 N +ATOM 23 CE1 HIS A 2 5.353 -0.828 6.807 1.00 0.00 C +ATOM 24 ND1 HIS A 2 5.024 -0.409 5.567 1.00 0.00 N +ATOM 25 HD2 HIS A 2 3.376 -3.080 5.836 1.00 0.00 H +ATOM 26 HE1 HIS A 2 5.972 -0.363 7.440 1.00 0.00 H +ATOM 27 HD1 HIS A 2 5.358 0.421 5.119 1.00 0.00 H +ATOM 28 C HIS A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 29 O HIS A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 30 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 31 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 32 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 33 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 34 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 35 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 36 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 37 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 38 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 39 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 40 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 41 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ILE.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ILE.pdb new file mode 100644 index 0000000000000000000000000000000000000000..095d293c2e71ba0eecbcd5c81993d02e84b81122 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/ILE.pdb @@ -0,0 +1,43 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N ILE A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H ILE A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA ILE A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA ILE A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB ILE A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 HB ILE A 2 2.545 -1.217 3.772 1.00 0.00 H +ATOM 19 CG1 ILE A 2 4.206 -1.243 5.031 1.00 0.00 C +ATOM 20 CG2 ILE A 2 3.934 -2.512 2.913 1.00 0.00 C +ATOM 21 1HG2 ILE A 2 3.645 -3.309 3.444 1.00 0.00 H +ATOM 22 2HG2 ILE A 2 3.490 -2.529 2.018 1.00 0.00 H +ATOM 23 3HG2 ILE A 2 4.927 -2.533 2.793 1.00 0.00 H +ATOM 24 1HG1 ILE A 2 5.197 -1.260 4.895 1.00 0.00 H +ATOM 25 2HG1 ILE A 2 3.928 -0.414 5.517 1.00 0.00 H +ATOM 26 CD1 ILE A 2 3.825 -2.442 5.884 1.00 0.00 C +ATOM 27 1HD1 ILE A 2 4.294 -2.386 6.766 1.00 0.00 H +ATOM 28 2HD1 ILE A 2 2.836 -2.445 6.033 1.00 0.00 H +ATOM 29 3HD1 ILE A 2 4.095 -3.283 5.416 1.00 0.00 H +ATOM 30 C ILE A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 31 O ILE A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 32 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 33 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 34 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 35 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 36 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 37 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 38 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 39 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 40 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 41 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 42 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 43 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/LEU.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/LEU.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8a9391c5880a194bae52870887054808b89e947 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/LEU.pdb @@ -0,0 +1,43 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N LEU A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H LEU A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA LEU A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA LEU A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB LEU A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB LEU A 2 2.544 -1.184 3.753 1.00 0.00 H +ATOM 19 2HB LEU A 2 3.820 -2.035 3.127 1.00 0.00 H +ATOM 20 CG LEU A 2 4.119 -1.396 5.061 1.00 0.00 C +ATOM 21 HG LEU A 2 3.856 -0.609 5.620 1.00 0.00 H +ATOM 22 CD1 LEU A 2 3.586 -2.667 5.703 1.00 0.00 C +ATOM 23 CD2 LEU A 2 5.635 -1.478 4.994 1.00 0.00 C +ATOM 24 1HD1 LEU A 2 3.971 -2.763 6.620 1.00 0.00 H +ATOM 25 2HD1 LEU A 2 2.589 -2.617 5.763 1.00 0.00 H +ATOM 26 3HD1 LEU A 2 3.847 -3.456 5.147 1.00 0.00 H +ATOM 27 1HD2 LEU A 2 6.004 -1.584 5.917 1.00 0.00 H +ATOM 28 2HD2 LEU A 2 5.901 -2.264 4.436 1.00 0.00 H +ATOM 29 3HD2 LEU A 2 5.996 -0.641 4.584 1.00 0.00 H +ATOM 30 C LEU A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 31 O LEU A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 32 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 33 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 34 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 35 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 36 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 37 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 38 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 39 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 40 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 41 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 42 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 43 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/LYS.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/LYS.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cabeb8833ca848ac01b3c5e4fce1a5b760ac0bab --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/LYS.pdb @@ -0,0 +1,46 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N LYS A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H LYS A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA LYS A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA LYS A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB LYS A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB LYS A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB LYS A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG LYS A 2 4.159 -1.320 5.039 1.00 0.00 C +ATOM 21 1HG LYS A 2 5.154 -1.354 4.945 1.00 0.00 H +ATOM 22 2HG LYS A 2 3.890 -0.512 5.564 1.00 0.00 H +ATOM 23 CD LYS A 2 3.696 -2.562 5.784 1.00 0.00 C +ATOM 24 1HD LYS A 2 2.701 -2.528 5.879 1.00 0.00 H +ATOM 25 2HD LYS A 2 3.964 -3.370 5.260 1.00 0.00 H +ATOM 26 CE LYS A 2 4.316 -2.648 7.168 1.00 0.00 C +ATOM 27 1HE LYS A 2 5.311 -2.682 7.074 1.00 0.00 H +ATOM 28 2HE LYS A 2 4.048 -1.840 7.693 1.00 0.00 H +ATOM 29 NZ LYS A 2 3.863 -3.866 7.898 1.00 0.00 N +ATOM 30 1HZ LYS A 2 4.289 -3.891 8.802 1.00 0.00 H +ATOM 31 2HZ LYS A 2 2.868 -3.842 7.999 1.00 0.00 H +ATOM 32 3HZ LYS A 2 4.126 -4.681 7.382 1.00 0.00 H +ATOM 33 C LYS A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 34 O LYS A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 35 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 36 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 37 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 38 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 39 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 40 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 41 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 42 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 43 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 44 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 45 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 46 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/MET.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/MET.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8006553db8db344bff2c4fced54b4a5609cc31d --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/MET.pdb @@ -0,0 +1,41 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N MET A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H MET A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA MET A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA MET A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB MET A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB MET A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB MET A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG MET A 2 4.163 -1.313 5.038 1.00 0.00 C +ATOM 21 1HG MET A 2 5.157 -1.346 4.939 1.00 0.00 H +ATOM 22 2HG MET A 2 3.893 -0.503 5.559 1.00 0.00 H +ATOM 23 SD MET A 2 3.622 -2.787 5.939 1.00 0.00 S +ATOM 24 CE MET A 2 4.515 -2.576 7.476 1.00 0.00 C +ATOM 25 1HE MET A 2 4.308 -3.338 8.089 1.00 0.00 H +ATOM 26 2HE MET A 2 5.498 -2.555 7.290 1.00 0.00 H +ATOM 27 3HE MET A 2 4.239 -1.717 7.907 1.00 0.00 H +ATOM 28 C MET A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 29 O MET A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 30 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 31 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 32 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 33 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 34 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 35 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 36 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 37 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 38 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 39 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 40 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 41 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/PHE.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/PHE.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4608307985516101f78fddee04c83217c362c713 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/PHE.pdb @@ -0,0 +1,44 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N PHE A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H PHE A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA PHE A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA PHE A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB PHE A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB PHE A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB PHE A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG PHE A 2 4.160 -1.318 5.039 1.00 0.00 C +ATOM 21 CD1 PHE A 2 3.856 -2.387 5.874 1.00 0.00 C +ATOM 22 CE1 PHE A 2 4.425 -2.464 7.140 1.00 0.00 C +ATOM 23 CZ PHE A 2 5.298 -1.472 7.571 1.00 0.00 C +ATOM 24 CE2 PHE A 2 5.601 -0.403 6.736 1.00 0.00 C +ATOM 25 CD2 PHE A 2 5.033 -0.326 5.470 1.00 0.00 C +ATOM 26 HD1 PHE A 2 3.228 -3.101 5.563 1.00 0.00 H +ATOM 27 HE1 PHE A 2 4.207 -3.233 7.740 1.00 0.00 H +ATOM 28 HZ PHE A 2 5.707 -1.527 8.482 1.00 0.00 H +ATOM 29 HE2 PHE A 2 6.229 0.311 7.047 1.00 0.00 H +ATOM 30 HD2 PHE A 2 5.251 0.444 4.870 1.00 0.00 H +ATOM 31 C PHE A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 32 O PHE A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 33 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 34 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 35 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 36 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 37 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 38 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 39 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 40 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 41 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 42 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 43 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 44 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/PRO.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/PRO.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e334a54a1208f8e165ed2292311b7372b56d3efa --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/PRO.pdb @@ -0,0 +1,38 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N PRO A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 CA PRO A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 15 HA PRO A 2 3.582 -0.823 3.442 1.00 0.00 H +ATOM 16 CB PRO A 2 5.485 -0.148 2.701 1.00 0.00 C +ATOM 17 1HB PRO A 2 5.974 0.634 3.088 1.00 0.00 H +ATOM 18 2HB PRO A 2 5.825 -0.968 3.161 1.00 0.00 H +ATOM 19 CG PRO A 2 5.670 -0.233 1.205 1.00 0.00 C +ATOM 20 1HG PRO A 2 6.253 0.523 0.905 1.00 0.00 H +ATOM 21 2HG PRO A 2 6.102 -1.107 0.979 1.00 0.00 H +ATOM 22 CD PRO A 2 4.341 -0.142 0.494 1.00 0.00 C +ATOM 23 1HD PRO A 2 4.323 0.646 -0.122 1.00 0.00 H +ATOM 24 2HD PRO A 2 4.173 -0.965 -0.048 1.00 0.00 H +ATOM 25 C PRO A 2 3.672 1.286 3.613 1.00 0.00 C +ATOM 26 O PRO A 2 2.973 2.173 3.126 1.00 0.00 O +ATOM 27 N ALA A 3 4.205 1.404 4.826 1.00 0.00 N +ATOM 28 H ALA A 3 4.767 0.659 5.185 1.00 0.00 H +ATOM 29 CA ALA A 3 3.990 2.592 5.646 1.00 0.00 C +ATOM 30 HA ALA A 3 4.391 3.452 5.131 1.00 0.00 H +ATOM 31 CB ALA A 3 2.494 2.791 5.897 1.00 0.00 C +ATOM 32 1HB ALA A 3 2.356 3.606 6.460 1.00 0.00 H +ATOM 33 2HB ALA A 3 2.021 2.905 5.023 1.00 0.00 H +ATOM 34 3HB ALA A 3 2.126 1.992 6.373 1.00 0.00 H +ATOM 35 C ALA A 3 4.707 2.470 6.981 1.00 0.00 C +ATOM 36 O ALA A 3 5.367 1.473 7.271 1.00 0.00 O +ATOM 37 OXT ALA A 3 4.658 3.362 7.826 1.00 0.00 O +TER 38 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/SER.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/SER.pdb new file mode 100644 index 0000000000000000000000000000000000000000..87e99178c35fbec5b769dc28d00b639b0ce16d24 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/SER.pdb @@ -0,0 +1,35 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N SER A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H SER A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA SER A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA SER A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB SER A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB SER A 2 2.545 -1.216 3.771 1.00 0.00 H +ATOM 19 2HB SER A 2 3.806 -2.056 3.154 1.00 0.00 H +ATOM 20 OG SER A 2 4.156 -1.246 4.933 1.00 0.00 O +ATOM 21 HG SER A 2 3.847 -2.065 5.417 1.00 0.00 H +ATOM 22 C SER A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 23 O SER A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 24 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 25 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 26 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 27 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 28 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 29 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 30 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 31 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 32 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 33 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 34 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 35 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/THR.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/THR.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bae88bb93df2d3d440fd266892e2212b5a8892ef --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/THR.pdb @@ -0,0 +1,38 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N THR A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H THR A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA THR A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA THR A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB THR A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 HB THR A 2 2.545 -1.219 3.773 1.00 0.00 H +ATOM 19 OG1 THR A 2 4.183 -1.204 4.931 1.00 0.00 O +ATOM 20 CG2 THR A 2 3.920 -2.519 2.940 1.00 0.00 C +ATOM 21 1HG2 THR A 2 3.624 -3.304 3.484 1.00 0.00 H +ATOM 22 2HG2 THR A 2 3.476 -2.548 2.044 1.00 0.00 H +ATOM 23 3HG2 THR A 2 4.912 -2.552 2.820 1.00 0.00 H +ATOM 24 HG1 THR A 2 3.894 -2.013 5.442 1.00 0.00 H +ATOM 25 C THR A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 26 O THR A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 27 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 28 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 29 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 30 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 31 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 32 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 33 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 34 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 35 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 36 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 37 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 38 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/TRP.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/TRP.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b70545afe05eca590348c76ea66c044811d0334 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/TRP.pdb @@ -0,0 +1,48 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N TRP A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H TRP A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA TRP A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA TRP A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB TRP A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB TRP A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB TRP A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG TRP A 2 4.150 -1.319 5.021 1.00 0.00 C +ATOM 21 CD1 TRP A 2 3.934 -2.328 5.952 1.00 0.00 C +ATOM 22 NE1 TRP A 2 4.684 -2.036 7.085 1.00 0.00 N +ATOM 23 CE2 TRP A 2 5.364 -0.846 6.855 1.00 0.00 C +ATOM 24 CD2 TRP A 2 5.034 -0.403 5.579 1.00 0.00 C +ATOM 25 CE3 TRP A 2 5.582 0.778 5.090 1.00 0.00 C +ATOM 26 CZ3 TRP A 2 6.459 1.515 5.877 1.00 0.00 C +ATOM 27 CH2 TRP A 2 6.788 1.073 7.152 1.00 0.00 C +ATOM 28 CZ2 TRP A 2 6.241 -0.108 7.641 1.00 0.00 C +ATOM 29 HD1 TRP A 2 3.342 -3.125 5.828 1.00 0.00 H +ATOM 30 HE1 TRP A 2 4.727 -2.585 7.920 1.00 0.00 H +ATOM 31 HE3 TRP A 2 5.344 1.097 4.172 1.00 0.00 H +ATOM 32 HZ3 TRP A 2 6.852 2.365 5.525 1.00 0.00 H +ATOM 33 HH2 TRP A 2 7.419 1.603 7.718 1.00 0.00 H +ATOM 34 HZ2 TRP A 2 6.478 -0.427 8.559 1.00 0.00 H +ATOM 35 C TRP A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 36 O TRP A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 37 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 38 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 39 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 40 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 41 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 42 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 43 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 44 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 45 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 46 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 47 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 48 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/TYR.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/TYR.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1c25393c4b632dc4744136bc5c910e987b30fba2 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/TYR.pdb @@ -0,0 +1,45 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N TYR A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H TYR A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA TYR A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA TYR A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB TYR A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 1HB TYR A 2 2.544 -1.201 3.762 1.00 0.00 H +ATOM 19 2HB TYR A 2 3.813 -2.046 3.141 1.00 0.00 H +ATOM 20 CG TYR A 2 4.157 -1.315 5.029 1.00 0.00 C +ATOM 21 CD1 TYR A 2 3.855 -2.383 5.866 1.00 0.00 C +ATOM 22 CE1 TYR A 2 4.425 -2.458 7.131 1.00 0.00 C +ATOM 23 CZ TYR A 2 5.297 -1.465 7.560 1.00 0.00 C +ATOM 24 CE2 TYR A 2 5.600 -0.396 6.724 1.00 0.00 C +ATOM 25 CD2 TYR A 2 5.029 -0.322 5.459 1.00 0.00 C +ATOM 26 HD1 TYR A 2 3.227 -3.098 5.557 1.00 0.00 H +ATOM 27 HE1 TYR A 2 4.207 -3.227 7.733 1.00 0.00 H +ATOM 28 OH TYR A 2 5.863 -1.539 8.817 1.00 0.00 O +ATOM 29 HE2 TYR A 2 6.227 0.318 7.033 1.00 0.00 H +ATOM 30 HD2 TYR A 2 5.247 0.447 4.857 1.00 0.00 H +ATOM 31 HH TYR A 2 6.454 -0.741 8.937 1.00 0.00 H +ATOM 32 C TYR A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 33 O TYR A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 34 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 35 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 36 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 37 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 38 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 39 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 40 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 41 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 42 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 43 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 44 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 45 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/VAL.pdb b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/VAL.pdb new file mode 100644 index 0000000000000000000000000000000000000000..274d7cb317e7c7b904a865dad779e92576ce13c1 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/VAL.pdb @@ -0,0 +1,40 @@ +ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N +ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H +ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H +ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H +ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H +ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C +ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H +ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H +ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H +ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C +ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O +ATOM 13 N VAL A 2 3.328 -0.000 1.549 1.00 0.00 N +ATOM 14 H VAL A 2 3.898 -0.000 0.727 1.00 0.00 H +ATOM 15 CA VAL A 2 3.971 -0.000 2.860 1.00 0.00 C +ATOM 16 HA VAL A 2 3.685 0.896 3.391 1.00 0.00 H +ATOM 17 CB VAL A 2 3.538 -1.234 3.655 1.00 0.00 C +ATOM 18 HB VAL A 2 3.806 -2.056 3.154 1.00 0.00 H +ATOM 19 CG1 VAL A 2 4.198 -1.250 5.024 1.00 0.00 C +ATOM 20 CG2 VAL A 2 2.031 -1.243 3.854 1.00 0.00 C +ATOM 21 1HG1 VAL A 2 3.903 -2.062 5.527 1.00 0.00 H +ATOM 22 2HG1 VAL A 2 5.192 -1.268 4.914 1.00 0.00 H +ATOM 23 3HG1 VAL A 2 3.933 -0.429 5.531 1.00 0.00 H +ATOM 24 1HG2 VAL A 2 1.769 -2.056 4.374 1.00 0.00 H +ATOM 25 2HG2 VAL A 2 1.756 -0.423 4.355 1.00 0.00 H +ATOM 26 3HG2 VAL A 2 1.577 -1.257 2.963 1.00 0.00 H +ATOM 27 C VAL A 2 5.485 -0.000 2.725 1.00 0.00 C +ATOM 28 O VAL A 2 6.035 -0.000 1.625 1.00 0.00 O +ATOM 29 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N +ATOM 30 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H +ATOM 31 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C +ATOM 32 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H +ATOM 33 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C +ATOM 34 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H +ATOM 35 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H +ATOM 36 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H +ATOM 37 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C +ATOM 38 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O +ATOM 39 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O +TER 40 ALA A 3 diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/tmp.rsa b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/tmp.rsa new file mode 100644 index 0000000000000000000000000000000000000000..be852cfd7219714450cbbd0e2f9c6622838ef91f --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/rsa/tmp.rsa @@ -0,0 +1,23 @@ +>>>> C code +freesasa_residue_sasa sasa_ref[20] = { + {.name = "ALA", .total = 102.31, .main_chain = 46.96, .side_chain = 55.35, .polar = 28.51, .apolar = 73.80}, + {.name = "CYS", .total = 127.09, .main_chain = 45.71, .side_chain = 81.38, .polar = 28.51, .apolar = 98.58}, + {.name = "ASP", .total = 134.50, .main_chain = 45.25, .side_chain = 89.25, .polar = 81.36, .apolar = 53.14}, + {.name = "GLU", .total = 166.09, .main_chain = 45.60, .side_chain = 120.49, .polar = 103.10, .apolar = 63.00}, + {.name = "PHE", .total = 193.15, .main_chain = 44.02, .side_chain = 149.13, .polar = 28.51, .apolar = 164.64}, + {.name = "GLY", .total = 71.50, .main_chain = 71.50, .side_chain = 0.00, .polar = 29.80, .apolar = 41.69}, + {.name = "HIS", .total = 173.15, .main_chain = 44.71, .side_chain = 128.44, .polar = 68.23, .apolar = 104.92}, + {.name = "ILE", .total = 166.62, .main_chain = 38.94, .side_chain = 127.68, .polar = 24.25, .apolar = 142.37}, + {.name = "LYS", .total = 192.51, .main_chain = 45.59, .side_chain = 146.93, .polar = 77.19, .apolar = 115.32}, + {.name = "LEU", .total = 159.40, .main_chain = 45.05, .side_chain = 114.35, .polar = 28.51, .apolar = 130.89}, + {.name = "MET", .total = 185.85, .main_chain = 45.57, .side_chain = 140.28, .polar = 28.51, .apolar = 157.34}, + {.name = "ASN", .total = 137.97, .main_chain = 44.26, .side_chain = 93.71, .polar = 87.92, .apolar = 50.05}, + {.name = "PRO", .total = 131.26, .main_chain = 29.75, .side_chain = 101.50, .polar = 14.98, .apolar = 116.27}, + {.name = "GLN", .total = 172.15, .main_chain = 45.58, .side_chain = 126.57, .polar = 117.24, .apolar = 54.91}, + {.name = "ARG", .total = 232.08, .main_chain = 45.58, .side_chain = 186.50, .polar = 148.95, .apolar = 83.13}, + {.name = "SER", .total = 109.82, .main_chain = 46.67, .side_chain = 63.15, .polar = 54.97, .apolar = 54.85}, + {.name = "THR", .total = 131.81, .main_chain = 40.30, .side_chain = 91.51, .polar = 47.59, .apolar = 84.22}, + {.name = "VAL", .total = 146.03, .main_chain = 44.72, .side_chain = 101.31, .polar = 28.51, .apolar = 117.52}, + {.name = "TRP", .total = 226.33, .main_chain = 40.90, .side_chain = 185.43, .polar = 58.94, .apolar = 167.40}, + {.name = "TYR", .total = 206.14, .main_chain = 43.99, .side_chain = 162.14, .polar = 70.47, .apolar = 135.66}, +}; diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/seq.reference b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/seq.reference new file mode 100644 index 0000000000000000000000000000000000000000..01fb958de1742fbda2198024e9d3807e0b3ab6c0 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/seq.reference @@ -0,0 +1,78 @@ +# Residues in stdin +SEQ A 1 MET : 50.77 +SEQ A 2 GLN : 77.34 +SEQ A 3 ILE : 0.00 +SEQ A 4 PHE : 56.45 +SEQ A 5 VAL : 0.00 +SEQ A 6 LYS : 98.42 +SEQ A 7 THR : 23.60 +SEQ A 8 LEU : 139.46 +SEQ A 9 THR : 129.58 +SEQ A 10 GLY : 67.39 +SEQ A 11 LYS : 107.45 +SEQ A 12 THR : 61.25 +SEQ A 13 ILE : 2.70 +SEQ A 14 THR : 61.41 +SEQ A 15 LEU : 6.76 +SEQ A 16 GLU : 140.39 +SEQ A 17 VAL : 4.06 +SEQ A 18 GLU : 102.53 +SEQ A 19 PRO : 58.13 +SEQ A 20 SER : 81.70 +SEQ A 21 ASP : 32.83 +SEQ A 22 THR : 47.89 +SEQ A 23 ILE : 0.00 +SEQ A 24 GLU : 119.57 +SEQ A 25 ASN : 52.26 +SEQ A 26 VAL : 0.00 +SEQ A 27 LYS : 15.48 +SEQ A 28 ALA : 44.91 +SEQ A 29 LYS : 65.96 +SEQ A 30 ILE : 0.00 +SEQ A 31 GLN : 75.29 +SEQ A 32 ASP : 129.20 +SEQ A 33 LYS : 113.76 +SEQ A 34 GLU : 66.80 +SEQ A 35 GLY : 50.49 +SEQ A 36 ILE : 28.39 +SEQ A 37 PRO : 55.43 +SEQ A 38 PRO : 49.32 +SEQ A 39 ASP : 84.10 +SEQ A 40 GLN : 39.95 +SEQ A 41 GLN : 0.00 +SEQ A 42 ARG : 90.69 +SEQ A 43 LEU : 1.16 +SEQ A 44 ILE : 31.09 +SEQ A 45 PHE : 36.39 +SEQ A 46 ALA : 73.44 +SEQ A 47 GLY : 73.20 +SEQ A 48 LYS : 101.09 +SEQ A 49 GLN : 102.09 +SEQ A 50 LEU : 5.00 +SEQ A 51 GLU : 115.03 +SEQ A 52 ASP : 61.18 +SEQ A 53 GLY : 40.35 +SEQ A 54 ARG : 122.25 +SEQ A 55 THR : 30.77 +SEQ A 56 LEU : 0.00 +SEQ A 57 SER : 64.67 +SEQ A 58 ASP : 87.83 +SEQ A 59 TYR : 35.63 +SEQ A 60 ASN : 113.50 +SEQ A 61 ILE : 5.00 +SEQ A 62 GLN : 123.98 +SEQ A 63 LYS : 137.12 +SEQ A 64 GLU : 99.99 +SEQ A 65 SER : 21.74 +SEQ A 66 THR : 55.29 +SEQ A 67 LEU : 0.00 +SEQ A 68 HIS : 77.90 +SEQ A 69 LEU : 3.70 +SEQ A 70 VAL : 37.85 +SEQ A 71 LEU : 74.87 +SEQ A 72 ARG : 119.71 +SEQ A 73 LEU : 120.89 +SEQ A 74 ARG : 213.93 +SEQ A 75 GLY : 74.19 +SEQ A 76 GLY : 142.20 + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/test.config b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/test.config new file mode 100644 index 0000000000000000000000000000000000000000..afefc5f422b7b586bdcb62cb75b2b6b09b73467e --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/test.config @@ -0,0 +1,8 @@ +types: +A 1.0 polar # this is a comment +B 2.0 apolar +# this is a comment + +atoms: +AA aa A # comment +BB bb B \ No newline at end of file diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/test.config~ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/test.config~ new file mode 100644 index 0000000000000000000000000000000000000000..982a472ab2689d6a3a96e875f137322ab7203397 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/data/test.config~ @@ -0,0 +1,8 @@ +types: +A 1.0 a # this is a comment +B 2.0 b +# this is a comment + +atoms: +AA aa A # comment +BB bb B \ No newline at end of file diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test-cli b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test-cli new file mode 100755 index 0000000000000000000000000000000000000000..b62eaa83dff36097d47691fdfb4ae3ba70c44d36 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test-cli @@ -0,0 +1,390 @@ +#!/bin/bash + +# The tests here mainly check that errors are caught and that +# execution is successful in normal cases. For some cases the output +# is compared with reference output, but the correctness of +# calculations is generally handled by the unit tests. + +# Making this a .in-file was necessary to get 'make distcheck' to work + +cli=../src/freesasa +datadir=../tests/data +sharedir=../share/ +dump=tmp/test-cli.dump # will only contain the latest output +nofile=nonexistent-file +nodir=nonexistent-dir/file +smallpdb=$datadir/rsa/ALA.pdb +#global errors +errors=0 +use_xml=0 +if [[ "x" = "xyes" ]] ; then + use_xml=1 +fi +use_xmllint=0 +if [[ "x" = "xxmllint" ]] ; then + use_xmllint=1 +fi +use_json=0 +if [[ "x" = "xyes" ]] ; then + use_json=1 +fi +use_jsonlint=0 +if [[ "x" = "xjsonlint" ]] ; then + use_jsonlint=1 +fi + + +function assert_pass +{ + eval $1 + if [[ $? -ne 0 ]]; then + echo Error: \"$1\" failed + let errors=errors+1 + #else + # echo \"$1\" successful + fi +} + +function assert_fail +{ + eval $1 2>/dev/null + if [[ $? -eq 0 ]]; then + echo Error: \"$1\" did not fail as expected + let errors=errors+1 + #else + # echo \"$1\" failed as expected; + fi +} + +function assert_equal_opt +{ + tmp1=tmp/tmp1 + tmp2=tmp/tmp2 + eval $1 $2 > $tmp1 2>/dev/null + eval $1 $3 > $tmp2 2>/dev/null + diff $tmp1 $tmp2 + if [[ $? -ne 0 ]]; then + echo Error: \"$1\" gives different results with arguments \"$2\" and \"$3\" + let errors=errors+1 + #else + # echo \"$1\" gives same result with arguments \"$2\" and \"$3\". Success. + fi +} + +if [[ ! -d tmp ]]; then mkdir tmp; fi + +rm -f tmp/* +echo +echo "== Basic file errors ==" +assert_fail "$cli > $dump" +assert_fail "$cli $nofile > $dump" +assert_fail "$cli < $nofile > $dump" +assert_fail "$cli -c $nofile < $smallpdb > $dump" +assert_fail "$cli < $smallpdb > $nodir" +assert_fail "$cli -e $nodir $smallpdb" +assert_fail "$cli -o $nodir $smallpdb" +# can only have one output +assert_fail "$cli -o $dump -o $dump $smallpdb" +# deprecated +assert_fail "$cli --B-value-file $nodir < $smallpdb > $dump" +assert_fail "$cli --residue-type-file $nodir < $smallpdb > $dump" +assert_fail "$cli --residue-file $nodir < $smallpdb > $dump" +echo +echo "== General options ==" +# unknown options +assert_fail "$cli --blablabla $smallpdb" +assert_fail "$cli -x $smallpdb" +# no option argument +assert_fail "$cli $smallpdb -o" +# help message +assert_pass "$cli -h > $dump 2> /dev/null" +assert_pass "$cli --deprecated > $dump 2> /dev/null" +# check that it's a valid version number +version=`$cli -v | head -n 1` +assert_pass "echo $version | perl -ne 'if (m/FreeSASA (\d+\.)*\d$/) {exit 0} else {exit 1}'" +# check that running with several output options doesn't crash +assert_pass "$cli -o $dump -e tmp/err -n 1 $smallpdb" +echo +echo "== Testing S&R ==" +assert_pass "$cli -S < $datadir/1ubq.pdb > $dump" +echo +#check that output message has required components, also verifies that basics of computation still work +assert_pass "grep 'source\s\s*: stdin' $dump" +$cli -S $datadir/1ubq.pdb > $dump +assert_pass "grep 'source\s\s*: $datadir/1ubq.pdb' $dump" +assert_pass "grep 'atoms\s\s*: 602' $dump" +assert_pass "grep 'probe-radius\s\s*: [[:digit:]]' $dump" +assert_pass "grep 'threads\s\s*: [[:digit:]]' $dump" +assert_pass "grep 'testpoints\s\s*: [[:digit:]]' $dump" +assert_pass "grep 'algorithm\s\s*: \w' $dump" +assert_pass "grep 'Total\s\s*:\s\s*4834.72' $dump" +assert_pass "grep 'Polar\s\s*:\s\s*2515.82' $dump" +assert_pass "grep 'Apolar\s\s*:\s\s*2318.90' $dump" +# The above formulation of log output gives freedom in ordering and +# whitespace, and also version. Allows non-essential details to change +# without breaking the test. Will not be performed for variant +# parameter values, those should be covered by tests. +assert_pass "$cli -S -Y $datadir/1d3z.pdb -w > $dump" +assert_pass "grep 'atoms\s\s*: 1231' $dump" +assert_pass "grep 'Total\s\s*:\s\s*5035.61' $dump" +assert_pass "$cli -S -H -w $datadir/1ubq.pdb > $dump" # suppress warnings here +assert_pass "grep 'atoms\s\s*: 660' $dump" +assert_pass "grep 'Total\s\s*:\s\s*5656.65' $dump" +assert_pass "$cli -S -n 50 < $datadir/1ubq.pdb > $dump" +assert_fail "$cli -S -n 0 < $datadir/1ubq.pdb > $dump" +echo +echo "== Testing -m -M and -C options ==" +# using flags -S and -n 10 to speed things up +assert_pass "$cli -n 2 -S -M $datadir/1d3z.pdb > $dump" +n_mod=`grep 1d3z.pdb $dump | wc -l` +assert_pass "test $n_mod -eq 10" +assert_pass "$cli -n 2 -S -C $datadir/1d3z.pdb > $dump" +n_mod=`grep 1d3z.pdb $dump | wc -l` +assert_pass "test $n_mod -eq 1" +assert_pass "$cli -n 2 -S -M -C $datadir/1d3z.pdb > $dump" +n_mod=`grep 1d3z.pdb $dump | wc -l` +assert_pass "test $n_mod -eq 10" +assert_pass "$cli -n 2 -S -M $datadir/2jo4.pdb > $dump" +n_mod=`grep 2jo4.pdb $dump | wc -l` +assert_pass "test $n_mod -eq 10" +assert_pass "$cli -n 2 -S -C $datadir/2jo4.pdb > $dump" +n_mod=`grep 2jo4.pdb $dump | wc -l` +assert_pass "test $n_mod -eq 4" +assert_pass "$cli -n 2 -S -M -C $datadir/2jo4.pdb > $dump" +n_mod=`grep 2jo4.pdb $dump | wc -l` +assert_pass "test $n_mod -eq 40" +assert_fail "$cli -mM $datadir/2jo4.pdb > $dump" +echo +echo "== Testing L&R ==" +assert_pass "$cli -L < $smallpdb > $dump" +assert_pass "$cli -L -n 10 < $smallpdb > $dump" +assert_fail "$cli -L -n 0 < $smallpdb > $dump" +echo +echo "== Testing option --chain-groups ==" +assert_pass "$cli -g A -S -n 10 $smallpdb > $dump" +assert_fail "$cli -g B -S -n 10 $smallpdb > $dump" +assert_pass "$cli -g AB -S -n 10 $datadir/2jo4.pdb > $dump" +assert_fail "$cli -g E -S -n 10 $datadir/2jo4.pdb > $dump" +assert_pass "$cli -g AB+CD -S -n 10 $datadir/2jo4.pdb > $dump" +assert_fail "$cli -g A-B -S -n 10 $datadir/2jo4.pdb > $dump" +assert_fail "$cli -g AB -S -n 10 $smallpdb > $dump" +assert_fail "$cli -g A+B -S -n 10 $smallpdb > $dump" +echo +echo "== Testing probe radius ==" +assert_fail "$cli -S -n 10 -p=-1 < $datadir/1ubq.pdb > $dump" +assert_pass "$cli -S -n 10 -p 1 < $datadir/1ubq.pdb > $dump" +assert_pass "$cli -S -p 1.4 --format=pdb < $datadir/1ubq.pdb | grep -v REMARK > tmp/bfactor.pdb" +assert_pass "diff tmp/bfactor.pdb $datadir/1ubq.B.pdb" +echo "== Testing option --unknown ==" +assert_pass "$cli --unknown=guess -Y -w -n 2 $datadir/1d3z.pdb > $dump" +assert_pass "grep 1231 $dump" +assert_pass "$cli --unknown=skip -Y -w -n 2 $datadir/1d3z.pdb > $dump" +assert_pass "grep 602 $dump" +assert_fail "$cli --unknown=halt -Y -w -n 2 $datadir/1d3z.pdb > $dump" +# misspelling should fail +assert_fail "$cli --unknown=haltt -Y -w -n 2 $datadir/1d3z.pdb > $dump" +echo +echo "== Testing user-configurations ==" +assert_pass "$cli -c $sharedir/naccess.config -n 3 < $smallpdb > $dump" +assert_pass "$cli -c $sharedir/oons.config -n 3 < $smallpdb > $dump" +assert_fail "$cli -c $datadir/err.config -n 3 < $smallpdb > $dump" +# can't combine these options +assert_fail "$cli -c $datadir/naccess.config -n 3 -O < $smallpdb > $dump" +assert_fail "$cli -c $datadir/naccess.config -n 3 --radii=naccess < $smallpdb > $dump" +echo +echo "== Testing --radii" == +assert_pass "$cli --radii=naccess -n 3 < $datadir/1ubq.pdb > tmp/static.dat" +assert_pass "$cli -c $sharedir/naccess.config -n 3 < $datadir/1ubq.pdb > tmp/from_config.dat" +assert_pass "diff tmp/static.dat tmp/from_config.dat" +assert_pass "$cli --radii=protor -n 3 < $datadir/1ubq.pdb > tmp/static.dat" +assert_pass "$cli -c $sharedir/protor.config -n 3 < $datadir/1ubq.pdb > tmp/from_config.dat" +assert_pass "diff tmp/static.dat tmp/from_config.dat" +assert_fail "$cli --radii=bla -n 3 < $datadir/1ubq.pdb > $dump" +echo +echo "== Testing res format ==" +assert_pass "$cli -S --format=res -o tmp/restype -e $dump < $datadir/1ubq.pdb" +assert_pass "diff tmp/restype $datadir/restype.reference" +#deprecated +assert_pass "$cli -S -r < $datadir/1ubq.pdb > tmp/restype" +assert_pass "diff tmp/restype $datadir/restype.reference" +echo +echo "== Testing seq format ==" +assert_pass "$cli -S --format=seq -o tmp/seq < $datadir/1ubq.pdb" +assert_pass "diff tmp/seq $datadir/seq.reference" +#deprecated +assert_pass "$cli -S -R < $datadir/1ubq.pdb > tmp/seq" +assert_pass "diff tmp/seq $datadir/seq.reference" +echo +echo "== Testing PDB format ==" +assert_pass "$cli -S --format=pdb < $datadir/1ubq.pdb | grep -v REMARK > tmp/bfactor.pdb" +assert_pass "diff tmp/bfactor.pdb $datadir/1ubq.B.pdb" +#deprecated +assert_pass "$cli -S -B < $datadir/1ubq.pdb | grep -v REMARK > tmp/bfactor.pdb" +assert_pass "diff tmp/bfactor.pdb $datadir/1ubq.B.pdb" +echo +echo "== Testing RSA format ==" +for r in protor naccess +do + for p in $(ls $datadir/rsa/*.pdb) + do + rel=$($cli -L -n 1000 $p --format=rsa --radii=$r | grep "A 2" | sed "s/[[:space:]]\{1,\}/ /g" | cut -f 6,8,10,12,14 -d ' ') + if [[ $p == *"GLY"* ]] + then + assert_pass "test '$rel' = '100.0 N/A 100.0 100.0 100.0' && test $p" + else + assert_pass "test '$rel' = '100.0 100.0 100.0 100.0 100.0' && test $p" + fi + done +done +assert_fail "$cli --format=rsa -C $smallpdb" +assert_fail "$cli --format=rsa -M $smallpdb" +assert_pass "$cli -L -n 1000 --format=rsa -O -w $datadir/rsa/ALA.pdb > tmp/no_rel" +rel=$(grep "A 2" tmp/no_rel | sed "s/[[:space:]]\{1,\}/ /g" | cut -f 6,8,10,12,14 -d ' ') +assert_pass "test '$rel' = 'N/A N/A N/A N/A N/A'" +# deprecated +assert_pass "$cli --rsa $datadir/1ubq.pdb > $dump" + +# XML // very basic testing, just to make sure XML is valid and that the right tags are present +if [[ use_xml -eq 1 ]] ; then + echo + echo "== Testing XML ==" + xml_file=tmp/test.xml + + assert_pass "$cli --format=xml $smallpdb > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + + assert_pass "$cli --format=xml --depth=atom $smallpdb > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + assert_pass "grep ' $dump" + assert_pass "grep ' $dump" + assert_pass "grep ' $dump" + + assert_pass "$cli --format=xml --depth=residue $smallpdb > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + assert_fail "grep ' $dump" + assert_pass "grep ' $dump" + assert_pass "grep ' $dump" + + assert_pass "$cli --format=xml --depth=chain $smallpdb > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + assert_fail "grep ' $dump" + assert_fail "grep ' $dump" + assert_pass "grep ' $dump" + + assert_pass "$cli --format=xml --depth=structure $smallpdb > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + assert_fail "grep ' $dump" + assert_fail "grep ' $dump" + assert_fail "grep ' $dump" + + assert_pass "$cli --format=xml -C $datadir/2jo4.pdb > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + assert_fail "grep ' $dump" + + assert_pass "$cli --format=xml -C $smallpdb --select=\"ala, resn ala\" --select=\"C, name C\" > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + assert_pass "grep ' $dump" + + # misspelling + assert_fail "$cli --format=xml --depth=structures $smallpdb > $xml_file" +fi +# JSON // very basic testing, just to make sure JSON is valid and that the right tags are present +if [[ use_json -eq 1 ]] ; then + echo + echo "== Testing JSON ==" + json_file=tmp/test.json + assert_pass "$cli --format=json $smallpdb > $json_file" + if [[ use_jsonlint -eq 1 ]] ; then assert_pass "jsonlint $json_file > $dump"; fi + + assert_pass "$cli --format=json --depth=atom $smallpdb > $json_file" + if [[ use_jsonlint -eq 1 ]] ; then assert_pass "jsonlint $json_file > $dump"; fi + assert_pass "grep 'atom' $json_file > $dump" + assert_pass "grep 'residue' $json_file > $dump" + assert_pass "grep 'chain' $json_file > $dump" + + assert_pass "$cli --format=json -C $datadir/2jo4.pdb > $json_file" + if [[ use_jsonlint -eq 1 ]] ; then assert_pass "jsonlint $json_file > $dump"; fi + assert_fail "grep 'selection' $json_file > $dump" + + assert_pass "$cli --format=json $smallpdb --select=\"ala, resn ala\" --select=\"C, name C\" > $json_file" + if [[ use_jsonlint -eq 1 ]] ; then assert_pass "jsonlint $json_file > $dump"; fi + assert_pass "grep 'selection' $json_file > $dump" +fi +echo +echo "== Testing option --select ==" +assert_pass "$cli -S --select \"s1, resn ala\" --select \"s2, resn arg\" --select \"s3, resi 1\" $datadir/1ubq.pdb > tmp/select" +sel_ala=$(grep s1 tmp/select | cut -f 2 -d ':' | sed 's/\ //g') +res_ala=$(grep ALA tmp/restype | cut -f 2 -d ':' | sed 's/\ //g') +if [ "$res_ala" != "$sel_ala" ]; +then + let errors=errors+1 + echo "Error: --format=res and --select don't give same result for ALA ('$res_ala' and '$sel_ala')" +fi +sel_arg=$(grep s2 tmp/select | cut -f 2 -d ':' | sed 's/\ //g' | sed s/A2//) +res_arg=$(grep ARG tmp/restype | cut -f 2 -d ':' | sed 's/\ //g' | sed s/A2// | sed s/ARG//) +if [ "$res_arg" != "$sel_arg" ] +then + let errors=errors+1 + echo "Error: --format=res and --select don't give same result for ARG ('$res_arg' and '$sel_arg')" +fi +sel_res1=$(grep s3 tmp/select | cut -f 2 -d ':' | sed 's/\ //g' | sed s/A2//) +seq_res1=$(grep " 1 " tmp/seq | cut -f 2 -d ':' | cut -f 2 -d 'T' | sed 's/ //g') +if [ "$seq_res1" != "$sel_res1" ] +then + let errors=errors+1 + echo "Error: --format=seq and --select don't give same result for first residue in 1ubq.pdb ('$seq_res1' and '$sel_res1')" +fi +echo +echo +echo "== Testing multithreading ==" +assert_pass "$cli -t 1 -S -n 10 < $smallpdb > $dump" +assert_pass "$cli -t 2 -S -n 10 < $smallpdb > $dump" +assert_pass "$cli -t 10 -S -n 10 < $smallpdb > $dump" +assert_pass "$cli -t 1 -L -n 3 < $smallpdb > $dump" +assert_pass "$cli -t 2 -L -n 3 < $smallpdb > $dump" +assert_pass "$cli -t 10 -L -n 3 < $smallpdb > $dump" +assert_fail "$cli -t 0 < $smallpdb > $dump" +echo +echo "== Testing conflicting options ==" +assert_fail "$cli -m -M $smallpdb > $dump" +assert_fail "$cli -g A+B -C $smallpdb > $dump" +assert_fail "$cli -c $sharedir/naccess.config --radii=naccess $smallpdb > $dump" +assert_fail "$cli -O --radii=naccess $smallpdb > $dump" +assert_fail "$cli -c $sharedir/naccess.config -O $datadir/1ubq.pdb > $dump" +echo +echo "== Testing long-options ==" +assert_equal_opt "$cli $smallpdb" "-h" "--help" +assert_equal_opt "$cli $smallpdb" "-v" "--version" +assert_equal_opt "$cli $smallpdb" "-S -n 10" "--shrake-rupley -n 10" +assert_equal_opt "$cli $smallpdb" "-L -n 3 " "--lee-richards -n 3 " +assert_equal_opt "$cli $smallpdb" "-p 1.5 -n 3" "--probe-radius=1.5 -n 3" +assert_equal_opt "$cli $smallpdb" "-L -n 3 " "-L --resolution=3 " +assert_equal_opt "$cli $smallpdb" "-n 5" "--resolution=5" +assert_equal_opt "$cli $smallpdb" "-t 4" "--n-threads=4" +assert_equal_opt "$cli $smallpdb" "-c $sharedir/naccess.config" "--config-file=$sharedir/naccess.config" +assert_equal_opt "$cli $smallpdb" "-H -w" "--hetatm -w" +assert_equal_opt "$cli $datadir/1d3z.pdb" "-Y -n 2" "--hydrogen -n 2" +assert_equal_opt "$cli $datadir/1d3z.pdb" "-m -n 2" "--join-models -n 2" +assert_equal_opt "$cli $datadir/1d3z.pdb" "-C -n 2" "--separate-chains -n 2" +assert_equal_opt "$cli $datadir/1d3z.pdb" "-M -n 2" "--separate-models -n 2" +assert_equal_opt "$cli $smallpdb" "-w -n 2" "--no-warnings -n 2" +assert_equal_opt "$cli $datadir/2jo4.pdb" "-g AB+CD -n 2" "--chain-groups AB+CD -n 2" +assert_equal_opt "$cli $datadir/2jo4.pdb" "-g AB+CD -n 2" "-g AB -g CD -n 2" +assert_equal_opt "$cli $datadir/1ubq.B.pdb" "-O -n 2" "--radius-from-occupancy -n 2" +assert_equal_opt "$cli $smallpdb" "-f xml -n 2" "--format=xml -n 2" +# deprecated, just check that the program doesn't choke +assert_equal_opt "$cli $smallpdb" "-r -n 2" "--foreach-residue-type -n 2" +assert_equal_opt "$cli $smallpdb" "-R -n 2" "--foreach-residue -n 2" +assert_equal_opt "$cli $smallpdb" "-B -n 2" "--print-as-B-values -n 2" +assert_equal_opt "$cli $smallpdb" "-l -n 2" "--no-log -n 2" + +rm -f tmp/* + +echo +echo "There where $errors errors." +echo +if [ $errors -gt 0 ]; then + exit $errors +else + exit 0 +fi diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test-cli.in b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test-cli.in new file mode 100644 index 0000000000000000000000000000000000000000..63756745cc887909d116d615438bd11b8c6e4fd2 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test-cli.in @@ -0,0 +1,390 @@ +#!/bin/bash + +# The tests here mainly check that errors are caught and that +# execution is successful in normal cases. For some cases the output +# is compared with reference output, but the correctness of +# calculations is generally handled by the unit tests. + +# Making this a .in-file was necessary to get 'make distcheck' to work + +cli=../src/freesasa +datadir=@top_srcdir@/tests/data +sharedir=@top_srcdir@/share/ +dump=tmp/test-cli.dump # will only contain the latest output +nofile=nonexistent-file +nodir=nonexistent-dir/file +smallpdb=$datadir/rsa/ALA.pdb +#global errors +errors=0 +use_xml=0 +if [[ "x@USE_XML@" = "xyes" ]] ; then + use_xml=1 +fi +use_xmllint=0 +if [[ "x@XMLLINT@" = "xxmllint" ]] ; then + use_xmllint=1 +fi +use_json=0 +if [[ "x@USE_JSON@" = "xyes" ]] ; then + use_json=1 +fi +use_jsonlint=0 +if [[ "x@JSONLINT@" = "xjsonlint" ]] ; then + use_jsonlint=1 +fi + + +function assert_pass +{ + eval $1 + if [[ $? -ne 0 ]]; then + echo Error: \"$1\" failed + let errors=errors+1 + #else + # echo \"$1\" successful + fi +} + +function assert_fail +{ + eval $1 2>/dev/null + if [[ $? -eq 0 ]]; then + echo Error: \"$1\" did not fail as expected + let errors=errors+1 + #else + # echo \"$1\" failed as expected; + fi +} + +function assert_equal_opt +{ + tmp1=tmp/tmp1 + tmp2=tmp/tmp2 + eval $1 $2 > $tmp1 2>/dev/null + eval $1 $3 > $tmp2 2>/dev/null + diff $tmp1 $tmp2 + if [[ $? -ne 0 ]]; then + echo Error: \"$1\" gives different results with arguments \"$2\" and \"$3\" + let errors=errors+1 + #else + # echo \"$1\" gives same result with arguments \"$2\" and \"$3\". Success. + fi +} + +if [[ ! -d tmp ]]; then mkdir tmp; fi + +rm -f tmp/* +echo +echo "== Basic file errors ==" +assert_fail "$cli > $dump" +assert_fail "$cli $nofile > $dump" +assert_fail "$cli < $nofile > $dump" +assert_fail "$cli -c $nofile < $smallpdb > $dump" +assert_fail "$cli < $smallpdb > $nodir" +assert_fail "$cli -e $nodir $smallpdb" +assert_fail "$cli -o $nodir $smallpdb" +# can only have one output +assert_fail "$cli -o $dump -o $dump $smallpdb" +# deprecated +assert_fail "$cli --B-value-file $nodir < $smallpdb > $dump" +assert_fail "$cli --residue-type-file $nodir < $smallpdb > $dump" +assert_fail "$cli --residue-file $nodir < $smallpdb > $dump" +echo +echo "== General options ==" +# unknown options +assert_fail "$cli --blablabla $smallpdb" +assert_fail "$cli -x $smallpdb" +# no option argument +assert_fail "$cli $smallpdb -o" +# help message +assert_pass "$cli -h > $dump 2> /dev/null" +assert_pass "$cli --deprecated > $dump 2> /dev/null" +# check that it's a valid version number +version=`$cli -v | head -n 1` +assert_pass "echo $version | perl -ne 'if (m/FreeSASA (\d+\.)*\d$/) {exit 0} else {exit 1}'" +# check that running with several output options doesn't crash +assert_pass "$cli -o $dump -e tmp/err -n 1 $smallpdb" +echo +echo "== Testing S&R ==" +assert_pass "$cli -S < $datadir/1ubq.pdb > $dump" +echo +#check that output message has required components, also verifies that basics of computation still work +assert_pass "grep 'source\s\s*: stdin' $dump" +$cli -S $datadir/1ubq.pdb > $dump +assert_pass "grep 'source\s\s*: $datadir/1ubq.pdb' $dump" +assert_pass "grep 'atoms\s\s*: 602' $dump" +assert_pass "grep 'probe-radius\s\s*: [[:digit:]]' $dump" +assert_pass "grep 'threads\s\s*: [[:digit:]]' $dump" +assert_pass "grep 'testpoints\s\s*: [[:digit:]]' $dump" +assert_pass "grep 'algorithm\s\s*: \w' $dump" +assert_pass "grep 'Total\s\s*:\s\s*4834.72' $dump" +assert_pass "grep 'Polar\s\s*:\s\s*2515.82' $dump" +assert_pass "grep 'Apolar\s\s*:\s\s*2318.90' $dump" +# The above formulation of log output gives freedom in ordering and +# whitespace, and also version. Allows non-essential details to change +# without breaking the test. Will not be performed for variant +# parameter values, those should be covered by tests. +assert_pass "$cli -S -Y $datadir/1d3z.pdb -w > $dump" +assert_pass "grep 'atoms\s\s*: 1231' $dump" +assert_pass "grep 'Total\s\s*:\s\s*5035.61' $dump" +assert_pass "$cli -S -H -w $datadir/1ubq.pdb > $dump" # suppress warnings here +assert_pass "grep 'atoms\s\s*: 660' $dump" +assert_pass "grep 'Total\s\s*:\s\s*5656.65' $dump" +assert_pass "$cli -S -n 50 < $datadir/1ubq.pdb > $dump" +assert_fail "$cli -S -n 0 < $datadir/1ubq.pdb > $dump" +echo +echo "== Testing -m -M and -C options ==" +# using flags -S and -n 10 to speed things up +assert_pass "$cli -n 2 -S -M $datadir/1d3z.pdb > $dump" +n_mod=`grep 1d3z.pdb $dump | wc -l` +assert_pass "test $n_mod -eq 10" +assert_pass "$cli -n 2 -S -C $datadir/1d3z.pdb > $dump" +n_mod=`grep 1d3z.pdb $dump | wc -l` +assert_pass "test $n_mod -eq 1" +assert_pass "$cli -n 2 -S -M -C $datadir/1d3z.pdb > $dump" +n_mod=`grep 1d3z.pdb $dump | wc -l` +assert_pass "test $n_mod -eq 10" +assert_pass "$cli -n 2 -S -M $datadir/2jo4.pdb > $dump" +n_mod=`grep 2jo4.pdb $dump | wc -l` +assert_pass "test $n_mod -eq 10" +assert_pass "$cli -n 2 -S -C $datadir/2jo4.pdb > $dump" +n_mod=`grep 2jo4.pdb $dump | wc -l` +assert_pass "test $n_mod -eq 4" +assert_pass "$cli -n 2 -S -M -C $datadir/2jo4.pdb > $dump" +n_mod=`grep 2jo4.pdb $dump | wc -l` +assert_pass "test $n_mod -eq 40" +assert_fail "$cli -mM $datadir/2jo4.pdb > $dump" +echo +echo "== Testing L&R ==" +assert_pass "$cli -L < $smallpdb > $dump" +assert_pass "$cli -L -n 10 < $smallpdb > $dump" +assert_fail "$cli -L -n 0 < $smallpdb > $dump" +echo +echo "== Testing option --chain-groups ==" +assert_pass "$cli -g A -S -n 10 $smallpdb > $dump" +assert_fail "$cli -g B -S -n 10 $smallpdb > $dump" +assert_pass "$cli -g AB -S -n 10 $datadir/2jo4.pdb > $dump" +assert_fail "$cli -g E -S -n 10 $datadir/2jo4.pdb > $dump" +assert_pass "$cli -g AB+CD -S -n 10 $datadir/2jo4.pdb > $dump" +assert_fail "$cli -g A-B -S -n 10 $datadir/2jo4.pdb > $dump" +assert_fail "$cli -g AB -S -n 10 $smallpdb > $dump" +assert_fail "$cli -g A+B -S -n 10 $smallpdb > $dump" +echo +echo "== Testing probe radius ==" +assert_fail "$cli -S -n 10 -p=-1 < $datadir/1ubq.pdb > $dump" +assert_pass "$cli -S -n 10 -p 1 < $datadir/1ubq.pdb > $dump" +assert_pass "$cli -S -p 1.4 --format=pdb < $datadir/1ubq.pdb | grep -v REMARK > tmp/bfactor.pdb" +assert_pass "diff tmp/bfactor.pdb $datadir/1ubq.B.pdb" +echo "== Testing option --unknown ==" +assert_pass "$cli --unknown=guess -Y -w -n 2 $datadir/1d3z.pdb > $dump" +assert_pass "grep 1231 $dump" +assert_pass "$cli --unknown=skip -Y -w -n 2 $datadir/1d3z.pdb > $dump" +assert_pass "grep 602 $dump" +assert_fail "$cli --unknown=halt -Y -w -n 2 $datadir/1d3z.pdb > $dump" +# misspelling should fail +assert_fail "$cli --unknown=haltt -Y -w -n 2 $datadir/1d3z.pdb > $dump" +echo +echo "== Testing user-configurations ==" +assert_pass "$cli -c $sharedir/naccess.config -n 3 < $smallpdb > $dump" +assert_pass "$cli -c $sharedir/oons.config -n 3 < $smallpdb > $dump" +assert_fail "$cli -c $datadir/err.config -n 3 < $smallpdb > $dump" +# can't combine these options +assert_fail "$cli -c $datadir/naccess.config -n 3 -O < $smallpdb > $dump" +assert_fail "$cli -c $datadir/naccess.config -n 3 --radii=naccess < $smallpdb > $dump" +echo +echo "== Testing --radii" == +assert_pass "$cli --radii=naccess -n 3 < $datadir/1ubq.pdb > tmp/static.dat" +assert_pass "$cli -c $sharedir/naccess.config -n 3 < $datadir/1ubq.pdb > tmp/from_config.dat" +assert_pass "diff tmp/static.dat tmp/from_config.dat" +assert_pass "$cli --radii=protor -n 3 < $datadir/1ubq.pdb > tmp/static.dat" +assert_pass "$cli -c $sharedir/protor.config -n 3 < $datadir/1ubq.pdb > tmp/from_config.dat" +assert_pass "diff tmp/static.dat tmp/from_config.dat" +assert_fail "$cli --radii=bla -n 3 < $datadir/1ubq.pdb > $dump" +echo +echo "== Testing res format ==" +assert_pass "$cli -S --format=res -o tmp/restype -e $dump < $datadir/1ubq.pdb" +assert_pass "diff tmp/restype $datadir/restype.reference" +#deprecated +assert_pass "$cli -S -r < $datadir/1ubq.pdb > tmp/restype" +assert_pass "diff tmp/restype $datadir/restype.reference" +echo +echo "== Testing seq format ==" +assert_pass "$cli -S --format=seq -o tmp/seq < $datadir/1ubq.pdb" +assert_pass "diff tmp/seq $datadir/seq.reference" +#deprecated +assert_pass "$cli -S -R < $datadir/1ubq.pdb > tmp/seq" +assert_pass "diff tmp/seq $datadir/seq.reference" +echo +echo "== Testing PDB format ==" +assert_pass "$cli -S --format=pdb < $datadir/1ubq.pdb | grep -v REMARK > tmp/bfactor.pdb" +assert_pass "diff tmp/bfactor.pdb $datadir/1ubq.B.pdb" +#deprecated +assert_pass "$cli -S -B < $datadir/1ubq.pdb | grep -v REMARK > tmp/bfactor.pdb" +assert_pass "diff tmp/bfactor.pdb $datadir/1ubq.B.pdb" +echo +echo "== Testing RSA format ==" +for r in protor naccess +do + for p in $(ls $datadir/rsa/*.pdb) + do + rel=$($cli -L -n 1000 $p --format=rsa --radii=$r | grep "A 2" | sed "s/[[:space:]]\{1,\}/ /g" | cut -f 6,8,10,12,14 -d ' ') + if [[ $p == *"GLY"* ]] + then + assert_pass "test '$rel' = '100.0 N/A 100.0 100.0 100.0' && test $p" + else + assert_pass "test '$rel' = '100.0 100.0 100.0 100.0 100.0' && test $p" + fi + done +done +assert_fail "$cli --format=rsa -C $smallpdb" +assert_fail "$cli --format=rsa -M $smallpdb" +assert_pass "$cli -L -n 1000 --format=rsa -O -w $datadir/rsa/ALA.pdb > tmp/no_rel" +rel=$(grep "A 2" tmp/no_rel | sed "s/[[:space:]]\{1,\}/ /g" | cut -f 6,8,10,12,14 -d ' ') +assert_pass "test '$rel' = 'N/A N/A N/A N/A N/A'" +# deprecated +assert_pass "$cli --rsa $datadir/1ubq.pdb > $dump" + +# XML // very basic testing, just to make sure XML is valid and that the right tags are present +if [[ use_xml -eq 1 ]] ; then + echo + echo "== Testing XML ==" + xml_file=tmp/test.xml + + assert_pass "$cli --format=xml $smallpdb > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + + assert_pass "$cli --format=xml --depth=atom $smallpdb > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + assert_pass "grep ' $dump" + assert_pass "grep ' $dump" + assert_pass "grep ' $dump" + + assert_pass "$cli --format=xml --depth=residue $smallpdb > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + assert_fail "grep ' $dump" + assert_pass "grep ' $dump" + assert_pass "grep ' $dump" + + assert_pass "$cli --format=xml --depth=chain $smallpdb > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + assert_fail "grep ' $dump" + assert_fail "grep ' $dump" + assert_pass "grep ' $dump" + + assert_pass "$cli --format=xml --depth=structure $smallpdb > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + assert_fail "grep ' $dump" + assert_fail "grep ' $dump" + assert_fail "grep ' $dump" + + assert_pass "$cli --format=xml -C $datadir/2jo4.pdb > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + assert_fail "grep ' $dump" + + assert_pass "$cli --format=xml -C $smallpdb --select=\"ala, resn ala\" --select=\"C, name C\" > $xml_file" + if [[ use_xmllint -eq 1 ]] ; then assert_pass "xmllint $xml_file > $dump"; fi + assert_pass "grep ' $dump" + + # misspelling + assert_fail "$cli --format=xml --depth=structures $smallpdb > $xml_file" +fi +# JSON // very basic testing, just to make sure JSON is valid and that the right tags are present +if [[ use_json -eq 1 ]] ; then + echo + echo "== Testing JSON ==" + json_file=tmp/test.json + assert_pass "$cli --format=json $smallpdb > $json_file" + if [[ use_jsonlint -eq 1 ]] ; then assert_pass "jsonlint $json_file > $dump"; fi + + assert_pass "$cli --format=json --depth=atom $smallpdb > $json_file" + if [[ use_jsonlint -eq 1 ]] ; then assert_pass "jsonlint $json_file > $dump"; fi + assert_pass "grep 'atom' $json_file > $dump" + assert_pass "grep 'residue' $json_file > $dump" + assert_pass "grep 'chain' $json_file > $dump" + + assert_pass "$cli --format=json -C $datadir/2jo4.pdb > $json_file" + if [[ use_jsonlint -eq 1 ]] ; then assert_pass "jsonlint $json_file > $dump"; fi + assert_fail "grep 'selection' $json_file > $dump" + + assert_pass "$cli --format=json $smallpdb --select=\"ala, resn ala\" --select=\"C, name C\" > $json_file" + if [[ use_jsonlint -eq 1 ]] ; then assert_pass "jsonlint $json_file > $dump"; fi + assert_pass "grep 'selection' $json_file > $dump" +fi +echo +echo "== Testing option --select ==" +assert_pass "$cli -S --select \"s1, resn ala\" --select \"s2, resn arg\" --select \"s3, resi 1\" $datadir/1ubq.pdb > tmp/select" +sel_ala=$(grep s1 tmp/select | cut -f 2 -d ':' | sed 's/\ //g') +res_ala=$(grep ALA tmp/restype | cut -f 2 -d ':' | sed 's/\ //g') +if [ "$res_ala" != "$sel_ala" ]; +then + let errors=errors+1 + echo "Error: --format=res and --select don't give same result for ALA ('$res_ala' and '$sel_ala')" +fi +sel_arg=$(grep s2 tmp/select | cut -f 2 -d ':' | sed 's/\ //g' | sed s/A2//) +res_arg=$(grep ARG tmp/restype | cut -f 2 -d ':' | sed 's/\ //g' | sed s/A2// | sed s/ARG//) +if [ "$res_arg" != "$sel_arg" ] +then + let errors=errors+1 + echo "Error: --format=res and --select don't give same result for ARG ('$res_arg' and '$sel_arg')" +fi +sel_res1=$(grep s3 tmp/select | cut -f 2 -d ':' | sed 's/\ //g' | sed s/A2//) +seq_res1=$(grep " 1 " tmp/seq | cut -f 2 -d ':' | cut -f 2 -d 'T' | sed 's/ //g') +if [ "$seq_res1" != "$sel_res1" ] +then + let errors=errors+1 + echo "Error: --format=seq and --select don't give same result for first residue in 1ubq.pdb ('$seq_res1' and '$sel_res1')" +fi +echo +echo +echo "== Testing multithreading ==" +assert_pass "$cli -t 1 -S -n 10 < $smallpdb > $dump" +assert_pass "$cli -t 2 -S -n 10 < $smallpdb > $dump" +assert_pass "$cli -t 10 -S -n 10 < $smallpdb > $dump" +assert_pass "$cli -t 1 -L -n 3 < $smallpdb > $dump" +assert_pass "$cli -t 2 -L -n 3 < $smallpdb > $dump" +assert_pass "$cli -t 10 -L -n 3 < $smallpdb > $dump" +assert_fail "$cli -t 0 < $smallpdb > $dump" +echo +echo "== Testing conflicting options ==" +assert_fail "$cli -m -M $smallpdb > $dump" +assert_fail "$cli -g A+B -C $smallpdb > $dump" +assert_fail "$cli -c $sharedir/naccess.config --radii=naccess $smallpdb > $dump" +assert_fail "$cli -O --radii=naccess $smallpdb > $dump" +assert_fail "$cli -c $sharedir/naccess.config -O $datadir/1ubq.pdb > $dump" +echo +echo "== Testing long-options ==" +assert_equal_opt "$cli $smallpdb" "-h" "--help" +assert_equal_opt "$cli $smallpdb" "-v" "--version" +assert_equal_opt "$cli $smallpdb" "-S -n 10" "--shrake-rupley -n 10" +assert_equal_opt "$cli $smallpdb" "-L -n 3 " "--lee-richards -n 3 " +assert_equal_opt "$cli $smallpdb" "-p 1.5 -n 3" "--probe-radius=1.5 -n 3" +assert_equal_opt "$cli $smallpdb" "-L -n 3 " "-L --resolution=3 " +assert_equal_opt "$cli $smallpdb" "-n 5" "--resolution=5" +assert_equal_opt "$cli $smallpdb" "-t 4" "--n-threads=4" +assert_equal_opt "$cli $smallpdb" "-c $sharedir/naccess.config" "--config-file=$sharedir/naccess.config" +assert_equal_opt "$cli $smallpdb" "-H -w" "--hetatm -w" +assert_equal_opt "$cli $datadir/1d3z.pdb" "-Y -n 2" "--hydrogen -n 2" +assert_equal_opt "$cli $datadir/1d3z.pdb" "-m -n 2" "--join-models -n 2" +assert_equal_opt "$cli $datadir/1d3z.pdb" "-C -n 2" "--separate-chains -n 2" +assert_equal_opt "$cli $datadir/1d3z.pdb" "-M -n 2" "--separate-models -n 2" +assert_equal_opt "$cli $smallpdb" "-w -n 2" "--no-warnings -n 2" +assert_equal_opt "$cli $datadir/2jo4.pdb" "-g AB+CD -n 2" "--chain-groups AB+CD -n 2" +assert_equal_opt "$cli $datadir/2jo4.pdb" "-g AB+CD -n 2" "-g AB -g CD -n 2" +assert_equal_opt "$cli $datadir/1ubq.B.pdb" "-O -n 2" "--radius-from-occupancy -n 2" +assert_equal_opt "$cli $smallpdb" "-f xml -n 2" "--format=xml -n 2" +# deprecated, just check that the program doesn't choke +assert_equal_opt "$cli $smallpdb" "-r -n 2" "--foreach-residue-type -n 2" +assert_equal_opt "$cli $smallpdb" "-R -n 2" "--foreach-residue -n 2" +assert_equal_opt "$cli $smallpdb" "-B -n 2" "--print-as-B-values -n 2" +assert_equal_opt "$cli $smallpdb" "-l -n 2" "--no-log -n 2" + +rm -f tmp/* + +echo +echo "There where $errors errors." +echo +if [ $errors -gt 0 ]; then + exit $errors +else + exit 0 +fi diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_classifier.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_classifier.c new file mode 100644 index 0000000000000000000000000000000000000000..718e6eec0a101dc637434357bacd03f4fe7490e4 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_classifier.c @@ -0,0 +1,483 @@ +#include +#include +#include +#include +#include +#include +#include "tools.h" + +struct atom { + const char *a; + const char *b; + const double radius; + const int class; +}; +#define ali_C 2.00 +#define aro_C 1.75 +#define car_O 1.40 +#define car_C 1.55 +#define ami_N 1.55 +#define hyd_O 1.40 +#define sulf 2.00 +#define sele 1.90 +#define phos 1.80 +#define unk_P 1.5 +#define r_unk -1.0 +#define APO FREESASA_ATOM_APOLAR +#define POL FREESASA_ATOM_POLAR +#define UNK FREESASA_ATOM_UNKNOWN +#define NUC 3 + +#define naa 20 +const char *aa[naa] = {"ALA", "ARG", "ASN", "ASP", "CYS", "GLN", "GLU", + "GLY", "HIS", "ILE", "LEU", "LYS", "MET", "PHE", + "PRO", "SER", "THR", "TRP", "TYR", "VAL"}; +#define n_other 6 +const char *other_aa[n_other] = {"GLX", "SEC", "PYL", "PYH", "ASX", "CSE"}; + +#define n_capping 2 +const char *capping[n_capping] = {"ACE","NH2"}; + +#define n_nuc 13 +const char *nuc[n_nuc] = {"DA","DC","DG","DT","DU","DI","A","C","G","T","U","I","N"}; + +const struct atom atoms[] = { + {"ALA"," C ",car_C,POL}, {"ALA"," O ",car_O,POL}, {"ALA"," CA ",ali_C,APO}, + {"ALA"," N ",ami_N,POL}, {"ALA"," CB ",ali_C,APO}, {"ALA"," X ",r_unk,UNK}, +// 6 + {"ARG"," C ",car_C,POL}, {"ARG"," O ",car_O,POL}, {"ARG"," CA ",ali_C,APO}, + {"ARG"," N ",ami_N,POL}, {"ARG"," CB ",ali_C,APO}, {"ARG"," CG ",ali_C,APO}, + {"ARG"," CD ",ali_C,APO}, {"ARG"," CZ ",ali_C,APO}, {"ARG"," NE ",ami_N,POL}, + {"ARG"," NH1",ami_N,POL}, {"ARG"," NH2",ami_N,POL}, {"ARG"," X ",r_unk,UNK}, +// 18 + {"ASN"," C ",car_C,POL}, {"ASN"," O ",car_O,POL}, {"ASN"," CA ",ali_C,APO}, + {"ASN"," N ",ami_N,POL}, {"ASN"," CB ",ali_C,APO}, {"ASN"," CG ",car_C,POL}, + {"ASN"," OD1",car_O,POL}, {"ASN"," ND2",ami_N,POL}, {"ASN"," Y ",r_unk,UNK}, +// 27 + {"ASP"," C ",car_C,POL}, {"ASP"," O ",car_O,POL}, {"ASP"," CA ",ali_C,APO}, + {"ASP"," N ",ami_N,POL}, {"ASP"," CB ",ali_C,APO}, {"ASP"," CG ",car_C,POL}, + {"ASP"," OD1",car_O,POL}, {"ASP"," OD2",car_O,POL}, {"ASP"," Y ",r_unk,UNK}, +// 36 + {"CYS"," C ",car_C,POL}, {"CYS"," O ",car_O,POL}, {"CYS"," CA ",ali_C,APO}, + {"CYS"," N ",ami_N,POL}, {"CYS"," CB ",ali_C,APO}, {"CYS"," SG ",sulf,POL}, + {"CYS"," X ",r_unk,UNK}, +// 43 + {"GLN"," C ",car_C,POL}, {"GLN"," O ",car_O,POL}, {"GLN"," CA ",ali_C,APO}, + {"GLN"," N ",ami_N,POL}, {"GLN"," CB ",ali_C,APO}, {"GLN"," CG ",ali_C,APO}, + {"GLN"," CD ",car_C,POL}, {"GLN"," OE1",car_O,POL}, {"GLN"," NE2",ami_N,POL}, + {"GLN"," Y ",r_unk,UNK}, +// 53 + {"GLU"," C ",car_C,POL}, {"GLU"," O ",car_O,POL}, {"GLU"," CA ",ali_C,APO}, + {"GLU"," N ",ami_N,POL}, {"GLU"," CB ",ali_C,APO}, {"GLU"," CG ",ali_C,APO}, + {"GLU"," CD ",car_C,POL}, {"GLU"," OE1",car_O,POL}, {"GLU"," OE2",car_O,POL}, + {"GLU"," Y ",r_unk,UNK}, +// 63 + {"GLY"," C ",car_C,POL}, {"GLY"," O ",car_O,POL}, {"GLY"," CA ",ali_C,APO}, + {"GLY"," N ",ami_N,POL}, {"GLY"," X ",r_unk,UNK}, +// 68 + {"HIS"," C ",car_C,POL}, {"HIS"," O ",car_O,POL}, {"HIS"," CA ",ali_C,APO}, + {"HIS"," N ",ami_N,POL}, {"HIS"," CB ",ali_C,APO}, {"HIS"," CG ",aro_C,APO}, + {"HIS"," ND1",ami_N,POL}, {"HIS"," CD2",aro_C,APO}, {"HIS"," NE2",ami_N,POL}, + {"HIS"," CE1",aro_C,APO}, {"HIS"," X ",r_unk,UNK}, +// 79 + {"ILE"," C ",car_C,POL}, {"ILE"," O ",car_O,POL}, {"ILE"," CA ",ali_C,APO}, + {"ILE"," N ",ami_N,POL}, {"ILE"," CB ",ali_C,APO}, {"ILE"," CG1",ali_C,APO}, + {"ILE"," CG2",ali_C,APO}, {"ILE"," CD1",ali_C,APO}, {"ILE"," X ",r_unk,UNK}, +// 88 + {"LEU"," C ",car_C,POL}, {"LEU"," O ",car_O,POL}, {"LEU"," CA ",ali_C,APO}, + {"LEU"," N ",ami_N,POL}, {"LEU"," CB ",ali_C,APO}, {"LEU"," CG ",ali_C,APO}, + {"LEU"," CD1",ali_C,APO}, {"LEU"," CD2",ali_C,APO}, {"LEU"," X ",r_unk,UNK}, +// 97 + {"LYS"," C ",car_C,POL}, {"LYS"," O ",car_O,POL}, {"LYS"," CA ",ali_C,APO}, + {"LYS"," N ",ami_N,POL}, {"LYS"," CB ",ali_C,APO}, {"LYS"," CG ",ali_C,APO}, + {"LYS"," CG ",ali_C,APO}, {"LYS"," CD ",ali_C,APO}, {"LYS"," CE ",ali_C,APO}, + {"LYS"," NZ ",ami_N,POL}, {"LYS"," X ",r_unk,UNK}, +// 108 + {"MET"," C ",car_C,POL}, {"MET"," O ",car_O,POL}, {"MET"," CA ",ali_C,APO}, + {"MET"," N ",ami_N,POL}, {"MET"," CB ",ali_C,APO}, {"MET"," CG ",ali_C,APO}, + {"MET"," SD ",sulf, POL}, {"MET"," CE ",ali_C,APO}, {"MET"," X ",r_unk,UNK}, +// 117 + {"PHE"," C ",car_C,POL}, {"PHE"," O ",car_O,POL}, {"PHE"," CA ",ali_C,APO}, + {"PHE"," N ",ami_N,POL}, {"PHE"," CB ",ali_C,APO}, {"PHE"," CG ",aro_C,APO}, + {"PHE"," CD1",aro_C,APO}, {"PHE"," CD2",aro_C,APO}, {"PHE"," CE1",aro_C,APO}, + {"PHE"," CE2",aro_C,APO}, {"PHE"," CZ ",aro_C,APO}, {"PHE"," X ",r_unk,UNK}, +// 129 + {"PRO"," C ",car_C,POL}, {"PRO"," O ",car_O,POL}, {"PRO"," CA ",ali_C,APO}, + {"PRO"," N ",ami_N,POL}, {"PRO"," CB ",aro_C,APO}, {"PRO"," CG ",aro_C,APO}, + {"PRO"," CD ",aro_C,APO}, {"PRO"," X ",r_unk,UNK}, +// 137 + {"SER"," C ",car_C,POL}, {"SER"," O ",car_O,POL}, {"SER"," CA ",ali_C,APO}, + {"SER"," N ",ami_N,POL}, {"SER"," CB ",ali_C,APO}, {"SER"," OG ",hyd_O,POL}, + {"SER"," X ",r_unk,UNK}, +// 144 + {"THR"," C ",car_C,POL}, {"THR"," O ",car_O,POL}, {"THR"," CA ",ali_C,APO}, + {"THR"," N ",ami_N,POL}, {"THR"," CB ",ali_C,APO}, {"THR"," OG1",hyd_O,POL}, + {"THR"," CG2",ali_C,APO}, {"THR"," X ",r_unk,UNK}, +// 152 + {"TRP"," C ",car_C,POL}, {"TRP"," O ",car_O,POL}, {"TRP"," CA ",ali_C,APO}, + {"TRP"," N ",ami_N,POL}, {"TRP"," CB ",ali_C,APO}, {"TRP"," CG ",aro_C,APO}, + {"TRP"," CD1",aro_C,APO}, {"TRP"," CD2",aro_C,APO}, {"TRP"," NE1",ami_N,POL}, + {"TRP"," CE2",aro_C,APO}, {"TRP"," CE3",aro_C,APO}, {"TRP"," CZ2",aro_C,APO}, + {"TRP"," CZ3",aro_C,APO}, {"TRP"," CH2",aro_C,APO}, {"TRP"," X ",r_unk,UNK}, +// 167 + {"TYR"," C ",car_C,POL}, {"TYR"," O ",car_O,POL}, {"TYR"," CA ",ali_C,APO}, + {"TYR"," N ",ami_N,POL}, {"TYR"," CB ",ali_C,APO}, {"TYR"," CG ",aro_C,APO}, + {"TYR"," CD1",aro_C,APO}, {"TYR"," CD2",aro_C,APO}, {"TYR"," CE1",aro_C,APO}, + {"TYR"," CE2",aro_C,APO}, {"TYR"," CZ ",aro_C,APO}, {"TYR"," OH ",hyd_O,POL}, + {"TYR"," X ",r_unk,UNK}, +// 180 + {"VAL"," C ",car_C,POL}, {"VAL"," O ",car_O,POL}, {"VAL"," CA ",ali_C,APO}, + {"VAL"," N ",ami_N,POL}, {"VAL"," CB ",ali_C,APO}, {"VAL"," CG1",ali_C,APO}, + {"VAL"," CG2",ali_C,APO}, {"VAL"," X ",r_unk,UNK}, +// 188 + {"ASX"," C ",car_C,POL}, {"ASX"," O ",car_O,POL}, {"ASX"," CA ",ali_C,APO}, + {"ASX"," N ",ami_N,POL}, {"ASX"," CB ",ali_C,APO}, {"ASX"," CG ",car_C,POL}, + {"ASX"," XD1",unk_P,POL}, {"ASX"," XD2",unk_P,POL}, {"ASX"," AD1",unk_P,POL}, + {"ASX"," AD2",unk_P,POL}, {"ASX"," Y ",r_unk,UNK}, +// 199 + {"GLX"," C ",car_C,POL}, {"GLX"," O ",car_O,POL}, {"GLX"," CA ",ali_C,APO}, + {"GLX"," N ",ami_N,POL}, {"GLX"," CB ",ali_C,APO}, {"GLX"," CG ",ali_C,APO}, + {"GLX"," CD ",car_C,POL}, {"GLX"," XE1",unk_P,POL}, {"GLX"," XE2",unk_P,POL}, + {"GLX"," AE1",unk_P,POL}, {"GLX"," AE2",unk_P,POL}, {"GLX"," Y ",r_unk,UNK}, +// 211 + {"CSE"," C ",car_C,POL}, {"CSE"," O ",car_O,POL}, {"CSE"," CA ",ali_C,APO}, + {"CSE"," N ",ami_N,POL}, {"CSE"," CB ",ali_C,APO}, {"CSE","SE ",sele,POL}, + {"CSE"," X ",r_unk,UNK}, +// 218 + {"SEC"," C ",car_C,POL}, {"SEC"," O ",car_O,POL}, {"SEC"," CA ",ali_C,APO}, + {"SEC"," N ",ami_N,POL}, {"SEC"," CB ",ali_C,APO}, {"SEC","SE ",sele,POL}, + {"SEC"," X ",r_unk,UNK}, +// 225 + {"PYL"," C ",car_C,POL}, {"PYL"," O ",car_O,POL}, {"PYL"," CA ",ali_C,APO}, + {"PYL"," N ",ami_N,POL}, {"PYL"," CB ",ali_C,APO}, {"PYL"," CG ",ali_C,APO}, + {"PYL"," CG ",ali_C,APO}, {"PYL"," CD ",ali_C,APO}, {"PYL"," CE ",ali_C,APO}, + {"PYL"," NZ ",ami_N,POL}, {"PYL"," O2 ",car_O,POL}, {"PYL"," C2 ",car_C,POL}, + {"PYL"," CA2",aro_C,APO}, {"PYL"," CB2",ali_C,APO}, {"PYL"," CG2",aro_C,APO}, + {"PYL"," CD2",aro_C,APO}, {"PYL"," CE2",aro_C,APO}, {"PYL"," N2 ",ami_N,POL}, +// 243 + {"ACE"," C ",car_C,POL}, {"ACE"," O ",car_O,POL}, {"ACE"," CH3",ali_C,APO}, + {"NH2"," NH2",ami_N,POL}, +// 247 + {" A"," P ",phos, POL}, {" A"," OP1",car_O,POL}, {" A"," OP2",car_O,POL}, + {" A"," OP3",car_O,POL}, {" A"," O5'",car_O,POL}, {" A"," C5'",ali_C,APO}, + {" A"," C4'",aro_C,APO}, {" A"," O4'",car_O,POL}, {" A"," C3'",aro_C,APO}, + {" A"," O3'",car_O,POL}, {" A"," C2'",aro_C,APO}, {" A"," O2'",car_O,POL}, + {" A"," C1'",aro_C,APO}, {" A"," N9 ",ami_N,POL}, {" A"," C8 ",aro_C,APO}, + {" A"," N7 ",ami_N,POL}, {" A"," C5 ",aro_C,APO}, {" A"," C6 ",aro_C,APO}, + {" A"," N6 ",ami_N,POL}, {" A"," N1 ",ami_N,POL}, {" A"," C2 ",aro_C,APO}, + {" A"," N3 ",ami_N,POL}, {" A"," C4 ",aro_C,APO}, +// 270 + {" C"," P ",phos, POL}, {" C"," OP1",car_O,POL}, {" C"," OP2",car_O,POL}, + {" C"," OP3",car_O,POL}, {" C"," O5'",car_O,POL}, {" C"," C5'",ali_C,APO}, + {" C"," C4'",aro_C,APO}, {" C"," O4'",car_O,POL}, {" C"," C3'",aro_C,APO}, + {" C"," O3'",car_O,POL}, {" C"," C2'",aro_C,APO}, {" C"," O2'",car_O,POL}, + {" C"," C1'",aro_C,APO}, {" C"," N1 ",ami_N,POL}, {" C"," C2 ",aro_C,APO}, + {" C"," O2 ",car_O,POL}, {" C"," N3 ",ami_N,POL}, {" C"," C4 ",aro_C,APO}, + {" C"," N4 ",ami_N,POL}, {" C"," C5 ",aro_C,APO}, {" C"," C6 ",aro_C,APO}, +// 291 + {" G"," P ",phos, POL}, {" G"," OP1",car_O,POL}, {" G"," OP2",car_O,POL}, + {" G"," OP3",car_O,POL}, {" G"," O5'",car_O,POL}, {" G"," C5'",ali_C,APO}, + {" G"," C4'",aro_C,APO}, {" G"," O4'",car_O,POL}, {" G"," C3'",aro_C,APO}, + {" G"," O3'",car_O,POL}, {" G"," C2'",aro_C,APO}, {" G"," O2'",car_O,POL}, + {" G"," C1'",aro_C,APO}, {" G"," N9 ",ami_N,POL}, {" G"," C8 ",aro_C,APO}, + {" G"," N7 ",ami_N,POL}, {" G"," C5 ",aro_C,APO}, {" G"," C6 ",aro_C,APO}, + {" G"," O6 ",car_O,POL}, {" G"," N1 ",ami_N,POL}, {" G"," C2 ",aro_C,APO}, + {" G"," N3 ",ami_N,POL}, {" G"," C4 ",aro_C,APO}, +// 304 + {" T"," P ",phos, POL}, {" T"," OP1",car_O,POL}, {" T"," OP2",car_O,POL}, + {" T"," OP3",car_O,POL}, {" T"," O5'",car_O,POL}, {" T"," C5'",ali_C,APO}, + {" T"," C4'",aro_C,APO}, {" T"," O4'",car_O,POL}, {" T"," C3'",aro_C,APO}, + {" T"," O3'",car_O,POL}, {" T"," C2'",aro_C,APO}, {" T"," O2'",car_O,POL}, + {" T"," C1'",aro_C,APO}, {" T"," N1 ",ami_N,POL}, {" T"," C2 ",aro_C,APO}, + {" T"," O2 ",car_O,POL}, {" T"," N3 ",ami_N,POL}, {" T"," C4 ",aro_C,APO}, + {" T"," O4 ",car_O,POL}, {" T"," C5 ",aro_C,APO}, {" T"," C6 ",aro_C,APO}, + {" T"," C7 ",aro_C,APO}, +// 326 + {" U"," P ",phos, POL}, {" U"," OP1",car_O,POL}, {" U"," OP2",car_O,POL}, + {" U"," OP3",car_O,POL}, {" U"," O5'",car_O,POL}, {" U"," C5'",ali_C,APO}, + {" U"," C4'",aro_C,APO}, {" U"," O4'",car_O,POL}, {" U"," C3'",aro_C,APO}, + {" U"," O3'",car_O,POL}, {" U"," C2'",aro_C,APO}, {" U"," O2'",car_O,POL}, + {" U"," C1'",aro_C,APO}, {" U"," N1 ",ami_N,POL}, {" U"," C2 ",aro_C,APO}, + {" U"," O2 ",car_O,POL}, {" U"," N3 ",ami_N,POL}, {" U"," C4 ",aro_C,APO}, + {" U"," O4 ",car_O,POL}, {" U"," C5 ",aro_C,APO}, {" U"," C6 ",aro_C,APO}, +// 347 + {" I"," P ",phos, POL}, {" I"," OP1",car_O,POL}, {" I"," OP2",car_O,POL}, + {" I"," OP3",car_O,POL}, {" I"," O5'",car_O,POL}, {" I"," C5'",ali_C,APO}, + {" I"," C4'",aro_C,APO}, {" I"," O4'",car_O,POL}, {" I"," C3'",aro_C,APO}, + {" I"," O3'",car_O,POL}, {" I"," C2'",aro_C,APO}, {" I"," O2'",car_O,POL}, + {" I"," C1'",aro_C,APO}, {" I"," N9 ",ami_N,POL}, {" I"," C8 ",aro_C,APO}, + {" I"," N7 ",ami_N,POL}, {" I"," C5 ",aro_C,APO}, {" I"," C6 ",aro_C,APO}, + {" I"," N6 ",ami_N,POL}, {" I"," N1 ",ami_N,POL}, {" I"," C2 ",aro_C,APO}, + {" I"," N3 ",ami_N,POL}, {" I"," C4 ",aro_C,APO}, + + {" DA"," P ",phos, POL}, {" DA"," OP1",car_O,POL}, {" DA"," OP2",car_O,POL}, + {" DA"," OP3",car_O,POL}, {" DA"," O5'",car_O,POL}, {" DA"," C5'",ali_C,APO}, + {" DA"," C4'",aro_C,APO}, {" DA"," O4'",car_O,POL}, {" DA"," C3'",aro_C,APO}, + {" DA"," O3'",car_O,POL}, {" DA"," C2'",aro_C,APO}, + {" DA"," C1'",aro_C,APO}, {" DA"," N9 ",ami_N,POL}, {" DA"," C8 ",aro_C,APO}, + {" DA"," N7 ",ami_N,POL}, {" DA"," C5 ",aro_C,APO}, {" DA"," C6 ",aro_C,APO}, + {" DA"," N6 ",ami_N,POL}, {" DA"," N1 ",ami_N,POL}, {" DA"," C2 ",aro_C,APO}, + {" DA"," N3 ",ami_N,POL}, {" DA"," C4 ",aro_C,APO}, + + {" DC"," P ",phos, POL}, {" DC"," OP1",car_O,POL}, {" DC"," OP2",car_O,POL}, + {" DC"," OP3",car_O,POL}, {" DC"," O5'",car_O,POL}, {" DC"," C5'",ali_C,APO}, + {" DC"," C4'",aro_C,APO}, {" DC"," O4'",car_O,POL}, {" DC"," C3'",aro_C,APO}, + {" DC"," O3'",car_O,POL}, {" DC"," C2'",aro_C,APO}, + {" DC"," C1'",aro_C,APO}, {" DC"," N1 ",ami_N,POL}, {" DC"," C2 ",aro_C,APO}, + {" DC"," O2 ",car_O,POL}, {" DC"," N3 ",ami_N,POL}, {" DC"," C4 ",aro_C,APO}, + {" DC"," N4 ",ami_N,POL}, {" DC"," C5 ",aro_C,APO}, {" DC"," C6 ",aro_C,APO}, + + {" DG"," P ",phos, POL}, {" DG"," OP1",car_O,POL}, {" DG"," OP2",car_O,POL}, + {" DG"," OP3",car_O,POL}, {" DG"," O5'",car_O,POL}, {" DG"," C5'",ali_C,APO}, + {" DG"," C4'",aro_C,APO}, {" DG"," O4'",car_O,POL}, {" DG"," C3'",aro_C,APO}, + {" DG"," O3'",car_O,POL}, {" DG"," C2'",aro_C,APO}, + {" DG"," C1'",aro_C,APO}, {" DG"," N9 ",ami_N,POL}, {" DG"," C8 ",aro_C,APO}, + {" DG"," N7 ",ami_N,POL}, {" DG"," C5 ",aro_C,APO}, {" DG"," C6 ",aro_C,APO}, + {" DG"," O6 ",car_O,POL}, {" DG"," N1 ",ami_N,POL}, {" DG"," C2 ",aro_C,APO}, + {" DG"," N3 ",ami_N,POL}, {" DG"," C4 ",aro_C,APO}, + + {" DT"," P ",phos, POL}, {" DT"," OP1",car_O,POL}, {" DT"," OP2",car_O,POL}, + {" DT"," OP3",car_O,POL}, {" DT"," O5'",car_O,POL}, {" DT"," C5'",ali_C,APO}, + {" DT"," C4'",aro_C,APO}, {" DT"," O4'",car_O,POL}, {" DT"," C3'",aro_C,APO}, + {" DT"," O3'",car_O,POL}, {" DT"," C2'",aro_C,APO}, + {" DT"," C1'",aro_C,APO}, {" DT"," N1 ",ami_N,POL}, {" DT"," C2 ",aro_C,APO}, + {" DT"," O2 ",car_O,POL}, {" DT"," N3 ",ami_N,POL}, {" DT"," C4 ",aro_C,APO}, + {" DT"," O4 ",car_O,POL}, {" DT"," C5 ",aro_C,APO}, {" DT"," C6 ",aro_C,APO}, + {" DT"," C7 ",aro_C,APO}, + + {" DU"," P ",phos, POL}, {" DU"," OP1",car_O,POL}, {" DU"," OP2",car_O,POL}, + {" DU"," OP3",car_O,POL}, {" DU"," O5'",car_O,POL}, {" DU"," C5'",ali_C,APO}, + {" DU"," C4'",aro_C,APO}, {" DU"," O4'",car_O,POL}, {" DU"," C3'",aro_C,APO}, + {" DU"," O3'",car_O,POL}, {" DU"," C2'",aro_C,APO}, + {" DU"," C1'",aro_C,APO}, {" DU"," N1 ",ami_N,POL}, {" DU"," C2 ",aro_C,APO}, + {" DU"," O2 ",car_O,POL}, {" DU"," N3 ",ami_N,POL}, {" DU"," C4 ",aro_C,APO}, + {" DU"," O4 ",car_O,POL}, {" DU"," C5 ",aro_C,APO}, {" DU"," C6 ",aro_C,APO}, + + {" DI"," P ",phos, POL}, {" DI"," OP1",car_O,POL}, {" DI"," OP2",car_O,POL}, + {" DI"," OP3",car_O,POL}, {" DI"," O5'",car_O,POL}, {" DI"," C5'",ali_C,APO}, + {" DI"," C4'",aro_C,APO}, {" DI"," O4'",car_O,POL}, {" DI"," C3'",aro_C,APO}, + {" DI"," O3'",car_O,POL}, {" DI"," C2'",aro_C,APO}, + {" DI"," C1'",aro_C,APO}, {" DI"," N9 ",ami_N,POL}, {" DI"," C8 ",aro_C,APO}, + {" DI"," N7 ",ami_N,POL}, {" DI"," C5 ",aro_C,APO}, {" DI"," C6 ",aro_C,APO}, + {" DI"," N6 ",ami_N,POL}, {" DI"," N1 ",ami_N,POL}, {" DI"," C2 ",aro_C,APO}, + {" DI"," N3 ",ami_N,POL}, {" DI"," C4 ",aro_C,APO}, +}; + +const int n_atom_types = sizeof(atoms)/sizeof(struct atom); + +static const freesasa_classifier *oons_c = &freesasa_oons_classifier; + +// tests freesasa_classifier_radius() and freesasa_guess_radius +START_TEST (test_radius) +{ + char buf[50]; + freesasa_set_verbosity(FREESASA_V_SILENT); // the X and Y atoms give warnings + for (int i = 0; i < n_atom_types; ++i) { + const struct atom a = atoms[i]; + double r1 = freesasa_classifier_radius(oons_c, a.a, a.b); + ck_assert(float_eq(r1, a.radius, 1e-10)); + } + ck_assert(float_eq(freesasa_guess_radius(" H"), 1.10, 1e-10)); + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +START_TEST (test_class) +{ + char buf[50]; + for (int i = 0; i < n_atom_types; ++i) { + const struct atom a = atoms[i]; + int c = freesasa_classifier_class(oons_c, a.a, a.b); + if (c == FREESASA_WARN) { ck_assert(a.class == UNK); continue; } + sprintf(buf,"Classification error for %s %s %s %s", + a.a, a.b, freesasa_classifier_class2str(c), + freesasa_classifier_class2str(a.class)); + ck_assert_msg(c == a.class, buf); + } + freesasa_set_verbosity(FREESASA_V_SILENT); + ck_assert(freesasa_classifier_class(oons_c, "ABC", " X ") == FREESASA_ATOM_UNKNOWN); + + ck_assert(freesasa_classifier_class2str(100) == NULL); + ck_assert(freesasa_classifier_class2str(-1) == NULL); + ck_assert_str_eq(freesasa_classifier_class2str(FREESASA_ATOM_APOLAR), "Apolar"); + ck_assert_str_eq(freesasa_classifier_class2str(FREESASA_ATOM_POLAR), "Polar"); + ck_assert_str_eq(freesasa_classifier_class2str(FREESASA_ATOM_UNKNOWN), "Unknown"); + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + + +START_TEST (test_residue) +{ + // check consistency of classification and string output + int nrt = freesasa_classify_n_residue_types(); + for (int i = 0; i < nrt; ++i) { + const char *res = freesasa_classify_residue_name(i); + ck_assert_int_eq(freesasa_classify_residue(res),i); + } + + // check numbering + for (int i = 0; i < naa; ++i) { + ck_assert_int_lt(freesasa_classify_residue(aa[i]), naa); + } + + ck_assert_int_ge(freesasa_classify_residue("UNK"), naa); + ck_assert_int_ge(freesasa_classify_residue("XXX"), naa); + + for (int i = 0; i < n_other; ++i) { + ck_assert_int_ge(freesasa_classify_residue(other_aa[i]), naa); + } + for (int i = 0; i < n_capping; ++i) { + ck_assert_int_ge(freesasa_classify_residue(capping[i]), naa); + } + for (int i = 0; i < n_nuc; ++i) { + ck_assert_int_ge(freesasa_classify_residue(nuc[i]), naa); + } +} +END_TEST + +START_TEST (test_user) +{ + FILE *clf = fopen(SHAREDIR "oons.config", "r"); + ck_assert(clf != NULL); + + freesasa_classifier* c = freesasa_classifier_from_file(clf); + ck_assert(c != NULL); + ck_assert(freesasa_classifier_class(c, "ALA", "CA") == FREESASA_ATOM_APOLAR); + ck_assert(freesasa_classifier_class(c, "ALA", "O") == FREESASA_ATOM_POLAR); + ck_assert(float_eq(freesasa_classifier_radius(c, "ALA","CA"), 2.0, 1e-5)); + ck_assert(float_eq(freesasa_classifier_radius(c, "ALA","N"), 1.55, 1e-5)); + // compare oons.config and built in classification (should be identical for standard atoms) + for (int i = 0; i < 188; ++i) { + const char *res_name = atoms[i].a, *atom_name = atoms[i].b; + if (strcmp(atom_name," X ") == 0) continue; + if (strcmp(atom_name," Y ") == 0) continue; + ck_assert(float_eq(freesasa_classifier_radius(c, res_name, atom_name), + freesasa_classifier_radius(oons_c, res_name, atom_name), 1e-5)); + ck_assert(freesasa_classifier_class(c, res_name, atom_name) == + freesasa_classifier_class(oons_c, res_name, atom_name)); + } + freesasa_set_verbosity(FREESASA_V_SILENT); + ck_assert(freesasa_classifier_radius(c, "ALA", "X") < 0); + ck_assert(freesasa_classifier_radius(c, "X", "CB") > 0); + ck_assert(freesasa_classifier_radius(c, "X", "X") < 0); + ck_assert(freesasa_classifier_class(c, "ALA", "X") == FREESASA_ATOM_UNKNOWN); + ck_assert(freesasa_classifier_class(c, "X", "CB") == FREESASA_ATOM_APOLAR); + ck_assert(freesasa_classifier_class(c, "X", "X") == FREESASA_ATOM_UNKNOWN); + freesasa_classifier_free(c); + + FILE *f = fopen(DATADIR "empty.pdb", "r"); + c = freesasa_classifier_from_file(f); + ck_assert(c==NULL); + fclose(f); + freesasa_classifier_free(c); + + f = fopen(DATADIR "err.config", "r"); + c = freesasa_classifier_from_file(f); + ck_assert(c==NULL); + fclose(f); + freesasa_classifier_free(c); + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +START_TEST (test_backbone) +{ + ck_assert(freesasa_atom_is_backbone("C")); + ck_assert(freesasa_atom_is_backbone(" C ")); + ck_assert(freesasa_atom_is_backbone(" CA ")); + ck_assert(freesasa_atom_is_backbone(" CA ")); + ck_assert(freesasa_atom_is_backbone("CA")); + ck_assert(freesasa_atom_is_backbone("N")); + ck_assert(freesasa_atom_is_backbone("O")); + ck_assert(freesasa_atom_is_backbone("OXT")); + ck_assert(freesasa_atom_is_backbone("P")); + ck_assert(freesasa_atom_is_backbone("OP1")); + ck_assert(freesasa_atom_is_backbone("OP2")); + ck_assert(freesasa_atom_is_backbone("O5'")); + ck_assert(freesasa_atom_is_backbone("C5'")); + ck_assert(freesasa_atom_is_backbone("C4'")); + ck_assert(freesasa_atom_is_backbone("O4'")); + ck_assert(freesasa_atom_is_backbone("C3'")); + ck_assert(freesasa_atom_is_backbone("O3'")); + ck_assert(freesasa_atom_is_backbone("C2'")); + ck_assert(freesasa_atom_is_backbone("C1'")); + ck_assert(freesasa_atom_is_backbone("") == 0); + ck_assert(freesasa_atom_is_backbone("X") == 0); +} +END_TEST + +START_TEST (test_memerr) +{ + freesasa_set_verbosity(FREESASA_V_SILENT); + set_fail_after(1); + void *ptr[] = {freesasa_classifier_types_new(), + freesasa_classifier_residue_new("ALA"), + freesasa_classifier_new()}; + set_fail_after(0); + + for (int i = 0; i < sizeof(ptr)/sizeof(void*); ++i) { + ck_assert_ptr_eq(ptr[i], NULL); + } + + for (int i = 1; i < 4; ++i) { + struct classifier_types *types = freesasa_classifier_types_new(); + struct classifier_residue *res = freesasa_classifier_residue_new("ALA"); + struct freesasa_classifier *clf = freesasa_classifier_new(); + int ret; + + if (i < 2) { + set_fail_after(i); + ret = freesasa_classifier_add_type(types,"a","A",1.0); + set_fail_after(0); + ck_assert_int_eq(ret, FREESASA_FAIL); + } + set_fail_after(i); + ret = freesasa_classifier_add_atom(res,"A",1.0,0); + set_fail_after(0); + ck_assert_int_eq(ret, FREESASA_FAIL); + + set_fail_after(i); + ret = freesasa_classifier_add_residue(clf,"A"); + set_fail_after(0); + ck_assert_int_eq(ret, FREESASA_FAIL); + + freesasa_classifier_types_free(types); + freesasa_classifier_residue_free(res); + freesasa_classifier_free(clf); + } + // don't test all levels, but make sure errors in low level + // allocation propagates to the interface + FILE *config = fopen(SHAREDIR "naccess.config","r"); + for (int i = 1; i < 200; ++i) { + set_fail_after(i); + void *ptr = freesasa_classifier_from_file(config); + set_fail_after(0); + ck_assert_ptr_eq(ptr,NULL); + rewind(config); + } + fclose(config); + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +extern TCase * test_classifier_static(); + +Suite* classifier_suite() +{ + Suite *s = suite_create("Classify"); + TCase *tc_core = tcase_create("Core"); + tcase_add_test(tc_core,test_radius); + tcase_add_test(tc_core,test_class); + tcase_add_test(tc_core,test_residue); + tcase_add_test(tc_core,test_user); + tcase_add_test(tc_core,test_backbone); + tcase_add_test(tc_core,test_memerr); + + TCase *tc_static = test_classifier_static(); + + suite_add_tcase(s,tc_core); + suite_add_tcase(s,tc_static); + + return s; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_coord.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_coord.c new file mode 100644 index 0000000000000000000000000000000000000000..e482ef44587cf629759ed5f5b586bb87fa90909b --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_coord.c @@ -0,0 +1,111 @@ +#include +#include +#include +#include +#include +#include +#include "tools.h" + +coord_t *coord; + +static void setup(void) +{ + coord = freesasa_coord_new(); +} +static void teardown(void) +{ + if (coord) free(coord); +} + +START_TEST (test_coord) +{ + ck_assert_ptr_ne(coord,NULL); + double xyz[9] = {0,0,0, 1,0,0, 0,1,0}; + ck_assert_int_eq(freesasa_coord_append(coord,(double*)xyz,3),FREESASA_SUCCESS); + ck_assert(float_eq(freesasa_coord_dist(coord,0,2), 1, 1e-10)); + ck_assert(float_eq(freesasa_coord_dist(coord,1,2), sqrt(2), 1e-10)); + ck_assert(float_eq(freesasa_coord_dist(coord,1,0), 1, 1e-10)); + ck_assert(float_eq(freesasa_coord_dist2(coord,0,0), 0, 1e-10)); + ck_assert(float_eq(freesasa_coord_dist2(coord,0,1), 1, 1e-10)); + ck_assert(float_eq(freesasa_coord_dist2(coord,0,2), 1, 1e-10)); + ck_assert(float_eq(freesasa_coord_dist2(coord,1,2), 2, 1e-10)); + ck_assert(float_eq(freesasa_coord_dist2(coord,1,0), 1, 1e-10)); + double xyz2[3] = {1,1,1}; + freesasa_coord_set_i(coord,2,(double*)xyz2); + ck_assert(float_eq(freesasa_coord_dist(coord,0,0), 0, 1e-10)); + ck_assert(float_eq(freesasa_coord_dist(coord,0,2), sqrt(3), 1e-10)); + ck_assert(float_eq(freesasa_coord_dist(coord,1,2), sqrt(2), 1e-10)); + ck_assert(float_eq(freesasa_coord_dist2(coord,0,2), 3, 1e-10)); + ck_assert(float_eq(freesasa_coord_dist2(coord,1,2), 2, 1e-10)); + freesasa_coord_set_i_xyz(coord,1,-1,-1,-1); + ck_assert(float_eq(freesasa_coord_dist(coord,1,1), 0, 1e-10)); + ck_assert(float_eq(freesasa_coord_dist(coord,1,2), sqrt(12), 1e-10)); + ck_assert(float_eq(freesasa_coord_dist(coord,1,0), sqrt(3), 1e-10)); + ck_assert(float_eq(freesasa_coord_dist2(coord,1,2), 12, 1e-10)); + ck_assert(float_eq(freesasa_coord_dist2(coord,0,2), 3, 1e-10)); + + freesasa_coord_set_all(coord,&xyz[3],2); + ck_assert(float_eq(freesasa_coord_dist(coord,0,0), 0, 1e-10)); + ck_assert(float_eq(freesasa_coord_dist2(coord,0,1), 2, 1e-10)); + + double x[2] = {2,2}, y[2] = {1,2}, z[2] = {0,1}; + ck_assert_int_eq(freesasa_coord_append_xyz(coord,(double*)x,(double*)y,(double*)z,2),FREESASA_SUCCESS); + ck_assert(float_eq(freesasa_coord_dist2(coord,0,2), 2, 1e-10)); + ck_assert(float_eq(freesasa_coord_dist2(coord,1,2), 4, 1e-10)); + ck_assert(float_eq(freesasa_coord_dist2(coord,0,3), 6, 1e-10)); + + freesasa_coord_set_all_xyz(coord,x,y,z,2); + ck_assert(freesasa_coord_n(coord) == 2); + ck_assert(float_eq(freesasa_coord_dist2(coord,0,1), 2, 1e-10)); + + freesasa_coord_set_length_i(coord,1,6); + const double *ci = freesasa_coord_i(coord,1); + ck_assert(ci != NULL); + ck_assert(float_eq(ci[0], 4, 1e-10) && float_eq(ci[1], 4, 1e-10) && float_eq(ci[2], 2, 1e-10)); + + freesasa_coord_set_length_all(coord,3); + ck_assert(float_eq(ci[0], 2, 1e-10) && float_eq(ci[1], 2, 1e-10) && float_eq(ci[2], 1, 1e-10)); + + coord_t *c2 = freesasa_coord_new(); + ck_assert(c2 != NULL); + ck_assert_int_eq(freesasa_coord_append(c2, xyz2, 1), FREESASA_SUCCESS); + ck_assert(float_eq(freesasa_coord_dist2_12(coord, c2, 1, 0), 2, 1e-10)); + freesasa_coord_free(c2); +} +END_TEST + +START_TEST (test_memerr) +{ + set_fail_after(0); + static double v[18] = {0,0,0, 1,1,1, -1,1,-1, 2,0,-2, 2,2,0, -5,5,5}; + struct coord_t coord = {.xyz = v, .n = 6, .is_linked = 0}; + coord_t *coord_dyn = freesasa_coord_new(); + set_fail_after(1); + freesasa_set_verbosity(FREESASA_V_SILENT); + void *ptr[] = {freesasa_coord_new(), + freesasa_coord_copy(&coord), + freesasa_coord_new_linked(v,1)}; + int ret[] = {freesasa_coord_append(coord_dyn, v, 1), + freesasa_coord_append_xyz(coord_dyn, v, v+1, v+2, 1)}; + set_fail_after(0); + for (int i = 0; i < sizeof(ptr)/sizeof(void*); ++i) + ck_assert_ptr_eq(ptr[i],NULL); + for (int i = 0; i < sizeof(ret)/sizeof(int); ++i) + ck_assert_int_eq(ret[i], FREESASA_FAIL); + + freesasa_set_verbosity(FREESASA_V_NORMAL); + freesasa_coord_free(coord_dyn); + set_fail_after(0); +} +END_TEST + +Suite* coord_suite() +{ + Suite *s = suite_create("Coord"); + TCase *tc_core = tcase_create("Core"); + tcase_add_checked_fixture(tc_core,setup,teardown); + tcase_add_test(tc_core,test_coord); + tcase_add_test(tc_core,test_memerr); + suite_add_tcase(s,tc_core); + return s; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_freesasa.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_freesasa.c new file mode 100644 index 0000000000000000000000000000000000000000..99f189255f5f54c7ff457a1b0c1cb71e70cc140c --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_freesasa.c @@ -0,0 +1,573 @@ +#include +#include +#include +#include +#if HAVE_CONFIG_H +# include +#endif + +#include +#include +#include "tools.h" + +#define PASS 1 +#define NOPASS 0 + +double total_ref, polar_ref, apolar_ref; +double tolerance; + +freesasa_parameters parameters; + +double rel_err(double v1, double v2) { + return fabs(v1-v2)/(fabs(v1)+fabs(v2)); +} + +double surface_hidden_sphere_intersection(double r1, double r2, double d) +{ + if (d > r1 + r2) return 0; + if (r1+d < r2) return 4*M_PI*r1*r1; + if (r2+d < r1) return 4*M_PI*r2*r2; + return M_PI/d * ( r1*(r2*r2 - (d-r1)*(d-r1)) + +r2*(r1*r1 - (d-r2)*(d-r2)) ) ; +} +double surface_spheres_intersecting(double r1, double r2, double d) +{ + return 4*M_PI*(r1*r1+r2*r2) - surface_hidden_sphere_intersection(r1,r2,d); +} + +double surface_two_spheres(const double *x, const double *r, double probe) +{ + double d2 = (x[0]-x[3])*(x[0]-x[3]) + (x[1]-x[4])*(x[1]-x[4]) + + (x[2]-x[5])*(x[2]-x[5]); + return surface_spheres_intersecting(r[0]+probe,r[1]+probe,sqrt(d2)); +} + +int test_sasa(double ref, const char *test, const double *xyz, + const double *r, int n) +{ + double err; + freesasa_result *result; + int pass = PASS; + result = freesasa_calc_coord(xyz,r,n,¶meters); + if ((err = rel_err(ref,result->total)) + > tolerance) { + pass = NOPASS; + } + freesasa_result_free(result); + return pass; +} + +void setup_lr_precision(void) +{ + parameters = freesasa_default_parameters; + parameters.alg = FREESASA_LEE_RICHARDS; + parameters.lee_richards_n_slices = 20000; + tolerance = 1e-5; +} +void teardown_lr_precision(void) +{ + +} +void setup_sr_precision(void) +{ + parameters = freesasa_default_parameters; + parameters.alg = FREESASA_SHRAKE_RUPLEY; + parameters.shrake_rupley_n_points = 5000; + tolerance = 1e-3; +} +void teardown_sr_precision(void) +{ + +} + +START_TEST (test_sasa_alg_basic) +{ + // Two spheres, compare with analytic results + double coord[6] = {0,0,0,2,0,0}; + double r[2] = {1,2}; + double probe = parameters.probe_radius; + double n = 2; + + ck_assert(test_sasa(surface_two_spheres(coord,r,probe), + "Two intersecting spheres along x-axis.", + coord,r,n)); + coord[3] = 0; coord[4] = 2; + ck_assert(test_sasa(surface_two_spheres(coord,r,probe), + "Two intersecting spheres along y-axis.", + coord,r,n)); + + coord[4] = 0; coord[5] = 2; + ck_assert(test_sasa(surface_two_spheres(coord,r,probe), + "Two intersecting spheres along z-axis.", + coord,r,n)); + + // Four spheres in a plane, all calculations should give similar results + double coord2[12] = {0,0,0, 1,0,0, 0,1,0, 1,1,0}; + double r2[4] = {1,1,2,1}; + n = 4; + freesasa_result *result = freesasa_calc_coord(coord2,r2,4,¶meters); + double ref = result->total; + freesasa_result_free(result); + + //translate + for (int i = 0; i < 12; ++i) coord2[i] += 1.; + ck_assert(test_sasa(ref,"Four spheres in plane, translated", + coord2,r2,n)); + + //rotate 90 degrees round z-axis + double coord3[12] = {0,1,0, 0,0,0, 1,1,0, 1,0,0}; + memcpy(coord2,coord3,12*sizeof(double)); + ck_assert(test_sasa(ref,"Four spheres in plane, rotated 90 deg round z-axis.", + coord2,r2,n)); + + //rotate -45 degrees round z-axis + double sqr2 = sqrt(2); + double coord4[12] = {-1./sqr2,1./sqr2,0, 0,0,0, 0,sqr2,0, 1/sqr2,1/sqr2,0}; + memcpy(coord2,coord4,12*sizeof(double)); + ck_assert(test_sasa(ref,"Four spheres in plane, rotated 45 deg round z-axis.", + coord2,r2,n)); + + //rotate 90 degrees round x-axis + double coord5[12] = {-1./sqr2,0,1/sqr2, 0,0,0, 0,0,sqr2, 1/sqr2,0,1/sqr2}; + memcpy(coord2,coord5,12*sizeof(double)); + ck_assert(test_sasa(ref,"Four spheres in plane, rotated 90 deg round x-axis.", + coord2,r2,n)); + +} +END_TEST + +START_TEST (test_minimal_calc) +{ + double coord[3] = {0,0,0}; + double r[1] = {1.0}; + + freesasa_result *result = freesasa_calc_coord(coord, r, 1, NULL); + + ck_assert_ptr_ne(result, NULL); + + // access areas + ck_assert(fabs(result->sasa[0] - result->total) < 1e-10); + ck_assert(fabs(result->total - (4*M_PI*M_PI*2.4*2.4))); + + freesasa_result_free(result); +} +END_TEST + + +void setup_sr (void) +{ + parameters = freesasa_default_parameters; + parameters.alg = FREESASA_SHRAKE_RUPLEY; + parameters.shrake_rupley_n_points = 100; + parameters.n_threads = 1; + total_ref = 4834.716265; + polar_ref = 2515.821238; + apolar_ref = 2318.895027; +} +void teardown_sr(void) +{ + +} + +void setup_lr (void) +{ + parameters = freesasa_default_parameters; + parameters.alg = FREESASA_LEE_RICHARDS; + parameters.lee_richards_n_slices = 20; + parameters.n_threads = 1; + total_ref = 4804.055641; + polar_ref = 2504.217302; + apolar_ref = 2299.838339; +} +void teardown_lr(void) +{ + +} + +START_TEST (test_sasa_1ubq) +{ + FILE *pdb = fopen(DATADIR "1ubq.pdb","r"); + ck_assert(pdb != NULL); + const freesasa_classifier *classifier = &freesasa_default_classifier; + freesasa_structure *st = freesasa_structure_from_pdb(pdb, classifier, 0); + freesasa_result *res; + freesasa_node *tree = freesasa_tree_new(); + ck_assert((res = freesasa_calc_structure(st, ¶meters)) != NULL); + + freesasa_nodearea res_class = freesasa_result_classes(st, res); + + freesasa_tree_add_result(tree, res, st, "test"); + fclose(pdb); + + ck_assert(float_eq(res->total, total_ref, 1e-5)); + ck_assert(float_eq(res_class.polar, polar_ref, 1e-5)); + ck_assert(float_eq(res_class.apolar, apolar_ref, 1e-5)); + + FILE *devnull = fopen("/dev/null","w"); + ck_assert(freesasa_write_pdb(devnull, tree) == FREESASA_SUCCESS); + ck_assert(freesasa_tree_export(devnull, tree, FREESASA_PDB) == FREESASA_SUCCESS); + ck_assert(freesasa_tree_export(devnull, tree, FREESASA_LOG) == FREESASA_SUCCESS); + ck_assert(freesasa_tree_export(devnull, tree, FREESASA_RES) == FREESASA_SUCCESS); + ck_assert(freesasa_tree_export(devnull, tree, FREESASA_SEQ) == FREESASA_SUCCESS); + ck_assert(freesasa_tree_export(devnull, tree, FREESASA_RSA) == FREESASA_SUCCESS); + if (USE_JSON) { + ck_assert(freesasa_tree_export(devnull, tree, FREESASA_JSON) == FREESASA_SUCCESS); + } else { + ck_assert(freesasa_tree_export(devnull, tree, FREESASA_JSON) == FREESASA_FAIL); + } + if (USE_XML) { + ck_assert(freesasa_tree_export(devnull, tree, FREESASA_XML) == FREESASA_SUCCESS); + } else { + ck_assert(freesasa_tree_export(devnull, tree, FREESASA_XML) == FREESASA_FAIL); + } + fclose(devnull); + + freesasa_set_verbosity(FREESASA_V_SILENT); + FILE *nowrite = fopen("/dev/null","r"); + ck_assert(freesasa_write_log(nowrite, tree) == FREESASA_FAIL); + ck_assert(freesasa_tree_export(nowrite, tree, FREESASA_RSA) == FREESASA_FAIL); + ck_assert(freesasa_tree_export(nowrite, tree, FREESASA_JSON) == FREESASA_FAIL); + if (USE_JSON) { + ck_assert(freesasa_tree_export(nowrite, tree, FREESASA_JSON) == FREESASA_FAIL); + } + if (USE_XML) { + ck_assert(freesasa_tree_export(nowrite, tree, FREESASA_XML) == FREESASA_FAIL); + } + fclose(nowrite); + freesasa_set_verbosity(FREESASA_V_NORMAL); + + freesasa_structure_free(st); + freesasa_result_free(res); + freesasa_node_free(tree); +} +END_TEST + +START_TEST (test_write_pdb) { + FILE *tf = fopen("tmp/dummy_bfactors.pdb","w+"), + *ref = fopen(DATADIR "reference_bfactors.pdb","r"), + *pdb = fopen(DATADIR "1ubq.pdb","r"), + *devnull = fopen("/dev/null", "w"); + ck_assert(tf != NULL); + ck_assert(ref != NULL); + ck_assert(pdb != NULL); + freesasa_structure *s = freesasa_structure_from_pdb(pdb, NULL, 0); + const int n = freesasa_structure_n(s); + freesasa_result res; + freesasa_node *root; + fclose(pdb); + + res.sasa = malloc(sizeof(double)*n); + for (int i = 0; i < n; ++i) res.sasa[i] = 1.23; + res.parameters = freesasa_default_parameters; + res.n_atoms = n; + + freesasa_structure_set_radius(s, res.sasa); + root = freesasa_tree_init(&res, s, "bla"); + ck_assert(freesasa_write_pdb(tf, root) == FREESASA_SUCCESS); + + rewind(tf); + free(res.sasa); + + //check that output matches reference file + size_t bufsize = 100; + char *buf_tf = malloc(bufsize), *buf_ref = malloc(bufsize); + while(getline(&buf_tf,&bufsize,tf) > 0 && getline(&buf_ref,&bufsize,ref) > 0) { + // skip remarks + while (strncmp(buf_ref, "REMARK", 6) == 0 && getline(&buf_ref, &bufsize, ref) > 0); + while (strncmp(buf_tf, "REMARK", 6) == 0 && getline(&buf_tf, &bufsize, tf) > 0); + ck_assert_str_eq(buf_ref,buf_tf); + } + free(buf_tf); + free(buf_ref); + + freesasa_structure_free(s); + freesasa_node_free(root); + + // Can't write pdb from structure not initialized from pdb + s = freesasa_structure_new(); + freesasa_structure_add_atom(s,"C","ALA"," 1",'C',0,0,0); + freesasa_set_verbosity(FREESASA_V_SILENT); + root = freesasa_tree_init(&res, s, "bla"); + ck_assert_int_eq(freesasa_write_pdb(devnull, root), FREESASA_FAIL); + freesasa_set_verbosity(FREESASA_V_NORMAL); + + freesasa_structure_free(s); + freesasa_node_free(root); + fclose(devnull); + fclose(ref); + fclose(tf); + +} +END_TEST + + +START_TEST (test_trimmed_pdb) +{ + // This test is due to suggestion from João Rodrigues (issue #6 on Github) + double total_ref = 16133.867124; + double polar_ref = 7432.608118; + double apolar_ref = 8701.259006; + freesasa_parameters param = freesasa_default_parameters; + const freesasa_classifier *classifier = &freesasa_default_classifier; + freesasa_result *result; + freesasa_structure *st; + freesasa_nodearea res_class; + FILE *pdb; + param.alg = FREESASA_SHRAKE_RUPLEY; + + pdb = fopen(DATADIR "3bzd_trimmed.pdb","r"); + ck_assert(pdb != NULL); + st = freesasa_structure_from_pdb(pdb, classifier, 0); + fclose(pdb); + + result = freesasa_calc_structure(st,¶m); + ck_assert_ptr_ne(result, NULL); + res_class = freesasa_result_classes(st, result); + + ck_assert(float_eq(result->total, total_ref, 1e-5)); + ck_assert(float_eq(res_class.polar, polar_ref, 1e-5)); + ck_assert(float_eq(res_class.apolar, apolar_ref, 1e-5)); + + freesasa_structure_free(st); + freesasa_result_free(result); +} +END_TEST + +START_TEST (test_user_classes) +{ + FILE *pdb = fopen(DATADIR "1ubq.pdb","r"), + *clf = fopen(SHAREDIR "protor.config", "r"); + freesasa_structure *st, *st_ref; + freesasa_classifier *user_classifier; + freesasa_result *res, *res_ref; + freesasa_nodearea res_class, res_class_ref; + const double *radii, *radii_ref; + + ck_assert(pdb != NULL); + ck_assert(clf != NULL); + + user_classifier = freesasa_classifier_from_file(clf); + fclose(clf); + ck_assert(user_classifier != NULL); + + st = freesasa_structure_from_pdb(pdb, user_classifier, 0); + ck_assert(st != NULL); + rewind(pdb); + st_ref = freesasa_structure_from_pdb(pdb, &freesasa_protor_classifier, 0); + ck_assert(st_ref != NULL); + fclose(pdb); + + radii = freesasa_structure_radius(st); + radii_ref = freesasa_structure_radius(st_ref); + ck_assert(radii != NULL); + ck_assert(radii_ref != NULL); + for (int i = 0; i < freesasa_structure_n(st); ++i) { + ck_assert(float_eq(radii[i], radii_ref[i], 1e-10)); + } + res = freesasa_calc_structure(st, NULL); + res_ref = freesasa_calc_structure(st_ref, NULL); + ck_assert_ptr_ne(res, NULL); + ck_assert_ptr_ne(res, NULL); + res_class = freesasa_result_classes(st, res); + res_class_ref = freesasa_result_classes(st_ref, res_ref); + ck_assert(float_eq(res_class.total, res_class_ref.total, 1e-10)); + ck_assert(float_eq(res_class.polar, res_class_ref.polar, 1e-10)); + ck_assert(float_eq(res_class.apolar, res_class_ref.apolar, 1e-10)); + ck_assert(float_eq(res_class.unknown, res_class_ref.unknown, 1e-10)); + ck_assert(float_eq(res_class.side_chain, res_class_ref.side_chain, 1e-10)); + ck_assert(float_eq(res_class.main_chain, res_class_ref.main_chain, 1e-10)); + + freesasa_structure_free(st); + freesasa_classifier_free(user_classifier); + freesasa_result_free(res); +} +END_TEST + + +START_TEST (test_calc_errors) +{ + freesasa_set_verbosity(FREESASA_V_NORMAL); + + fputs("Testing error messages:\n",stderr); + freesasa_fail("Test fail-message."); + freesasa_warn("Test warn-message."); + ck_assert(freesasa_get_verbosity() == 0); + freesasa_set_verbosity(FREESASA_V_SILENT); + + //test empty PDB-file + FILE *empty = fopen(DATADIR "empty.pdb","r"); + ck_assert(empty != NULL); + ck_assert(freesasa_structure_from_pdb(empty, NULL, 0) == NULL); + fclose(empty); + + freesasa_set_verbosity(FREESASA_V_NORMAL); + +} +END_TEST + +START_TEST (test_multi_calc) +{ +#if USE_THREADS + FILE *pdb = fopen(DATADIR "1ubq.pdb","r"); + freesasa_structure *st = freesasa_structure_from_pdb(pdb, NULL, 0); + freesasa_result *res; + freesasa_parameters p = freesasa_default_parameters; + + fclose(pdb); + + //S&R + p.n_threads = 2; + p.alg = FREESASA_SHRAKE_RUPLEY; + ck_assert((res = freesasa_calc_structure(st,&p)) != NULL); + ck_assert(fabs(res->total - 4834.716265) < 1e-5); + // L&R + p.alg = FREESASA_LEE_RICHARDS; + p.lee_richards_n_slices = 20; + ck_assert((res = freesasa_calc_structure(st,&p)) != NULL); + ck_assert(fabs(res->total - 4804.055641) < 1e-5); + + freesasa_structure_free(st); + freesasa_result_free(res); +#endif /* USE_THREADS */ +} +END_TEST + +// test an NMR structure with hydrogens and several models +START_TEST (test_1d3z) +{ + FILE *pdb = fopen(DATADIR "1d3z.pdb","r"); + int n = 0; + freesasa_parameters param = freesasa_default_parameters; + param.alg = FREESASA_SHRAKE_RUPLEY; + freesasa_structure* st = freesasa_structure_from_pdb(pdb, NULL, 0); + freesasa_result *result = freesasa_calc_structure(st, ¶m); + double *radii_ref = malloc(sizeof(double)*602); + ck_assert(freesasa_structure_n(st) == 602); + ck_assert(fabs(result->total - 5000.340175) < 1e-5); + memcpy(radii_ref,freesasa_structure_radius(st),sizeof(double)*602); + rewind(pdb); + freesasa_structure_free(st); + + freesasa_set_verbosity(FREESASA_V_SILENT); + st = freesasa_structure_from_pdb(pdb, NULL, FREESASA_INCLUDE_HYDROGEN); + result = freesasa_calc_structure(st, ¶m); + ck_assert(freesasa_structure_n(st) == 1231); + ck_assert(fabs(result->total - 5035.614493) < 1e-5); + rewind(pdb); + freesasa_set_verbosity(FREESASA_V_NORMAL); + + freesasa_structure** ss = freesasa_structure_array(pdb, &n, NULL, FREESASA_SEPARATE_MODELS); + ck_assert(n == 10); + result = freesasa_calc_structure(ss[0], ¶m); + ck_assert(freesasa_structure_n(ss[0]) == 602); + ck_assert(fabs(result->total - 5000.340175) < 1e-5); + for (int i = 0; i < n; ++i) { + const double *r2 = freesasa_structure_radius(ss[i]); + ck_assert(r2 != NULL); + for (int j = 0; j < 602; ++j) { + ck_assert(fabs(r2[j] - radii_ref[j]) < 1e-10); + } + freesasa_structure_free(ss[i]); + } + free(ss); + freesasa_result_free(result); + freesasa_structure_free(st); + fclose(pdb); +} +END_TEST + +START_TEST (test_memerr) +{ + freesasa_parameters p = freesasa_default_parameters; + double v[18] = {0,0,0, 1,1,1, -1,1,-1, 2,0,-2, 2,2,0, -5,5,5}; + struct coord_t coord = {.xyz = v, .n = 6, .is_linked = 0}; + const double r[6] = {4,2,2,2,2,2}; + void *ptr; + p.shrake_rupley_n_points = 10; // so the loop below will be fast + + freesasa_set_verbosity(FREESASA_V_SILENT); + for (int i = 1; i < 40; ++i) { + p.alg = FREESASA_SHRAKE_RUPLEY; + set_fail_after(i); + ptr = freesasa_calc(&coord, r, &p); + set_fail_after(0); + ck_assert_ptr_eq(ptr, NULL); + p.alg = FREESASA_LEE_RICHARDS; + set_fail_after(i); + ptr = freesasa_calc(&coord, r, &p); + set_fail_after(0); + ck_assert_ptr_eq(ptr, NULL); + } + + FILE *file = fopen(DATADIR "1ubq.pdb","r"); + freesasa_structure *s = freesasa_structure_from_pdb(file, NULL, 0); + for (int i = 1; i < 256; i *= 2) { //try to spread it out without doing too many calculations + set_fail_after(i); + ptr = freesasa_calc_structure(s, NULL); + set_fail_after(0); + ck_assert_ptr_eq(ptr, NULL); + set_fail_after(i); + ptr = freesasa_structure_get_chains(s, "A"); + set_fail_after(0); + ck_assert_ptr_eq(ptr, NULL); + } + freesasa_structure_free(s); + fclose(file); + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +extern TCase * test_LR_static(); + +Suite *sasa_suite() +{ + Suite *s = suite_create("SASA-calculation"); + + TCase *tc_basic = tcase_create("API"); + tcase_add_test(tc_basic, test_minimal_calc); + tcase_add_test(tc_basic, test_calc_errors); + tcase_add_test(tc_basic, test_user_classes); + tcase_add_test(tc_basic, test_write_pdb); + tcase_add_test(tc_basic, test_memerr); + + TCase *tc_lr_basic = tcase_create("Basic L&R"); + tcase_add_checked_fixture(tc_lr_basic,setup_lr_precision,teardown_lr_precision); + tcase_add_test(tc_lr_basic, test_sasa_alg_basic); + + TCase *tc_lr_static = test_LR_static(); + + TCase *tc_sr_basic = tcase_create("Basic S&R"); + tcase_add_checked_fixture(tc_sr_basic,setup_sr_precision,teardown_sr_precision); + tcase_add_test(tc_sr_basic, test_sasa_alg_basic); + + TCase *tc_lr = tcase_create("1UBQ-L&R"); + tcase_add_checked_fixture(tc_lr,setup_lr,teardown_lr); + tcase_add_test(tc_lr, test_sasa_1ubq); + + TCase *tc_sr = tcase_create("1UBQ-S&R"); + tcase_add_checked_fixture(tc_sr,setup_sr,teardown_sr); + tcase_add_test(tc_sr, test_sasa_1ubq); + + TCase *tc_trimmed = tcase_create("Trimmed PDB file"); + tcase_add_test(tc_trimmed, test_trimmed_pdb); + + TCase *tc_1d3z = tcase_create("NMR PDB-file 1D3Z (several models, hydrogens)"); + tcase_add_test(tc_1d3z,test_1d3z); + + suite_add_tcase(s, tc_basic); + suite_add_tcase(s, tc_lr_basic); + suite_add_tcase(s, tc_lr_static); + suite_add_tcase(s, tc_sr_basic); + suite_add_tcase(s, tc_lr); + suite_add_tcase(s, tc_sr); + suite_add_tcase(s, tc_trimmed); + suite_add_tcase(s, tc_1d3z); + +#if USE_THREADS + printf("Using pthread\n"); + TCase *tc_pthr = tcase_create("Pthread"); + tcase_add_test(tc_pthr,test_multi_calc); + suite_add_tcase(s, tc_pthr); +#endif + return s; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_json.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_json.c new file mode 100644 index 0000000000000000000000000000000000000000..626c61191f5a5fdb485ce6a0b995841b294abc27 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_json.c @@ -0,0 +1,247 @@ +#if HAVE_CONFIG_H +# include +#endif +#include +#include +#include +#include +#include "tools.h" + +extern json_object * +freesasa_node2json(freesasa_node *node, int exclude_type); + +static int +compare_nodearea(json_object *obj, const freesasa_nodearea *ref, int is_abs) +{ + struct json_object_iterator it = json_object_iter_begin(obj), + it_end = json_object_iter_end(obj); + double total, polar, apolar, bb, sc; + while (!json_object_iter_equal(&it, &it_end)) { + const char *key = json_object_iter_peek_name(&it); + json_object *val = json_object_iter_peek_value(&it); + if (!strcmp(key, "total")) { + ck_assert(json_object_is_type(val, json_type_double)); + total = json_object_get_double(val); + } else if (!strcmp(key, "polar")) { + ck_assert(json_object_is_type(val, json_type_double)); + polar = json_object_get_double(val); + } else if (!strcmp(key, "apolar")) { + ck_assert(json_object_is_type(val, json_type_double)); + apolar = json_object_get_double(val); + } else if (!strcmp(key, "main-chain")) { + ck_assert(json_object_is_type(val, json_type_double)); + bb = json_object_get_double(val); + } else if (!strcmp(key, "side-chain")) { + ck_assert(json_object_is_type(val, json_type_double)); + sc = json_object_get_double(val); + } else { + ck_assert(0); + } + json_object_iter_next(&it); + } + ck_assert(total > 0); + if (is_abs) { + ck_assert(float_eq(total, polar+apolar, 1e-10)); + ck_assert(float_eq(total, sc+bb, 1e-10)); + ck_assert(float_eq(total, ref->total, 1e-10)); + ck_assert(float_eq(polar, ref->polar, 1e-10)); + ck_assert(float_eq(apolar, ref->apolar, 1e-10)); + ck_assert(float_eq(sc, ref->side_chain, 1e-10)); + ck_assert(float_eq(bb, ref->main_chain, 1e-10)); + } + return 1; +} + +int +test_atom(freesasa_node *node) +{ + ck_assert_ptr_ne(node, NULL); + json_object *atom = freesasa_node2json(node, FREESASA_NODE_NONE); + ck_assert_ptr_ne(atom, NULL); + + struct json_object_iterator it = json_object_iter_begin(atom), + it_end = json_object_iter_end(atom); + while(!json_object_iter_equal(&it, &it_end)) { + const char *key = json_object_iter_peek_name(&it); + json_object *val = json_object_iter_peek_value(&it); + if (!strcmp(key, "name")) { + ck_assert(json_object_is_type(val, json_type_string)); + ck_assert_str_eq(json_object_get_string(val), "N"); + } else if (!strcmp(key, "area")) { + ck_assert(json_object_is_type(val, json_type_double)); + ck_assert(json_object_get_double(val) > 0); + } else if (!strcmp(key, "is-polar")) { + ck_assert(json_object_is_type(val, json_type_boolean)); + ck_assert(json_object_get_boolean(val)); + } else if (!strcmp(key, "is-main-chain")) { + ck_assert(json_object_is_type(val, json_type_boolean)); + ck_assert(json_object_get_boolean(val)); + } else if (!strcmp(key, "radius")) { + ck_assert(json_object_is_type(val, json_type_double)); + ck_assert(json_object_get_double(val) > 0); + } else { + ck_assert(0); + } + json_object_iter_next(&it); + } + json_object_put(atom); + + return 1; +} + +int +test_residue(freesasa_node *node) +{ + ck_assert_ptr_ne(node, NULL); + json_object *residue = freesasa_node2json(node, FREESASA_NODE_NONE); + ck_assert_ptr_ne(residue, NULL); + const freesasa_nodearea *resarea = freesasa_node_area(node); + struct json_object_iterator it = json_object_iter_begin(residue), + it_end = json_object_iter_end(residue); + + while(!json_object_iter_equal(&it, &it_end)) { + const char *key = json_object_iter_peek_name(&it); + json_object *val = json_object_iter_peek_value(&it); + if (!strcmp(key, "name")) { + ck_assert(json_object_is_type(val, json_type_string)); + ck_assert_str_eq(json_object_get_string(val), "MET"); + } else if (!strcmp(key, "number")) { + ck_assert(json_object_is_type(val, json_type_string)); + ck_assert_str_eq(json_object_get_string(val), "1"); + } else if (!strcmp(key, "n-atoms")) { + ck_assert(json_object_is_type(val, json_type_int)); + ck_assert_int_eq(json_object_get_int(val), 8); + } else if (!strcmp(key, "atoms")) { + ck_assert(json_object_is_type(val, json_type_array)); + //this is checked further by test_atom + } else if (!strcmp(key, "area")) { + ck_assert(compare_nodearea(val, resarea, 1)); + } else if (!strcmp(key, "relative-area")) { + ck_assert(compare_nodearea(val, resarea, 0)); + } else { + ck_assert_str_eq(key, "unknown-key"); + } + + json_object_iter_next(&it); + } + + json_object_put(residue); + return 1; +} + +int +test_chain(freesasa_node *node, const freesasa_result *result) +{ + ck_assert_ptr_ne(node, NULL); + json_object *chain = freesasa_node2json(node, FREESASA_NODE_NONE); + const freesasa_nodearea *chain_area = freesasa_node_area(node); + ck_assert_ptr_ne(chain, NULL); + ck_assert(float_eq(chain_area->total, result->total, 1e-10)); + + struct json_object_iterator it = json_object_iter_begin(chain), + it_end = json_object_iter_end(chain); + while(!json_object_iter_equal(&it, &it_end)) { + const char *key = json_object_iter_peek_name(&it); + json_object *val = json_object_iter_peek_value(&it); + if (!strcmp(key, "label")) { + ck_assert(json_object_is_type(val, json_type_string)); + ck_assert_str_eq(json_object_get_string(val), "A"); + } else if (!strcmp(key, "n-residues")) { + ck_assert(json_object_is_type(val, json_type_int)); + ck_assert_int_eq(json_object_get_int(val), 76); + } else if (!strcmp(key, "area")) { + ck_assert(compare_nodearea(val, chain_area, 1)); + } else if (!strcmp(key, "residues")) { + ck_assert(json_object_is_type(val, json_type_array)); + // the rest is checked in test_residue + } else { + ck_assert_str_eq(key, "unknown-key"); + } + json_object_iter_next(&it); + } + + json_object_put(chain); + return 1; +} + +int +test_structure(freesasa_node *node) +{ + ck_assert_ptr_ne(node, NULL); + freesasa_nodearea structure_area = { + .name = "1ubq", + .total = 4804.0556411417447, + .polar = 2504.2173023011442, + .apolar = 2299.838338840601, + .side_chain = 3689.8982162353718, + .main_chain = 1114.157424906374 + }; + json_object *jstruct = freesasa_node2json(node, FREESASA_NODE_NONE); + ck_assert_ptr_ne(jstruct, NULL); + + struct json_object_iterator it = json_object_iter_begin(jstruct), + it_end = json_object_iter_end(jstruct); + while(!json_object_iter_equal(&it, &it_end)) { + const char *key = json_object_iter_peek_name(&it); + json_object *val = json_object_iter_peek_value(&it); + if (!strcmp(key, "input")) { + ck_assert(json_object_is_type(val, json_type_string)); + ck_assert_str_eq(json_object_get_string(val), "test"); + } else if (!strcmp(key, "chain-labels")) { + ck_assert(json_object_is_type(val, json_type_string)); + ck_assert_str_eq(json_object_get_string(val), "A"); + } else if (!strcmp(key, "area")) { + compare_nodearea(val, &structure_area, 1); + } else if (!strcmp(key, "model")) { + ck_assert(json_object_is_type(val, json_type_int)); + // ck_assert_str_eq(json_object_get_string(val), "1"); + // these components are tested in test_chains + } else if (!strcmp(key, "chains")) { + ck_assert(json_object_is_type(val, json_type_array)); + // these components are tested in test_chains + } else { + ck_assert_str_eq(key, "unknown-key"); + } + + json_object_iter_next(&it); + } + + json_object_put(jstruct); + return 1; +} + +START_TEST (test_json) +{ + FILE *pdb = fopen(DATADIR "1ubq.pdb", "r"); + freesasa_structure *ubq = + freesasa_structure_from_pdb(pdb, &freesasa_default_classifier, 0); + fclose(pdb); + freesasa_result *result = freesasa_calc_structure(ubq, NULL); + freesasa_node *tree = freesasa_tree_new(); + freesasa_tree_add_result(tree, result, ubq, "test"); + freesasa_node *result_node = freesasa_node_children(tree); + freesasa_node *structures = freesasa_node_children(result_node); + freesasa_node *chains = freesasa_node_children(structures); + freesasa_node *residues = freesasa_node_children(chains); + freesasa_node *atoms = freesasa_node_children(residues); + + ck_assert(test_atom(atoms)); + ck_assert(test_residue(residues)); + ck_assert(test_chain(chains, result)); + ck_assert(test_structure(structures)); + + freesasa_structure_free(ubq); + freesasa_result_free(result); + freesasa_node_free(tree); +} +END_TEST + +Suite* json_suite() { + Suite *s = suite_create("JSON"); + TCase *tc_core = tcase_create("Core"); + tcase_add_test(tc_core, test_json); + + suite_add_tcase(s, tc_core); + + return s; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_main.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_main.c new file mode 100644 index 0000000000000000000000000000000000000000..fb6bc57430d3b08d083e21f18eeee4068c34270f --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_main.c @@ -0,0 +1,46 @@ +#include +#include +#include +#include +#if HAVE_CONFIG_H +# include +#endif + +extern Suite* pdb_suite(); +extern Suite* classifier_suite(); +extern Suite* coord_suite(); +extern Suite* structure_suite(); +extern Suite* sasa_suite(); +extern Suite* nb_suite(); +extern Suite* selector_suite(); +extern Suite* result_node_suite(); + +#ifdef USE_JSON +extern Suite* json_suite(); +#endif +#ifdef USE_XML +extern Suite* xml_suite(); +#endif + +int main(int argc, char **argv) { + mkdir("./tmp/",S_IRWXU); + + // Suites added in order of complexity + SRunner *sr = srunner_create(pdb_suite()); + srunner_add_suite(sr,classifier_suite()); + srunner_add_suite(sr,coord_suite()); + srunner_add_suite(sr,structure_suite()); + srunner_add_suite(sr,sasa_suite()); + srunner_add_suite(sr,nb_suite()); + srunner_add_suite(sr,selector_suite()); + srunner_add_suite(sr,result_node_suite()); +#if USE_JSON + srunner_add_suite(sr,json_suite()); +#endif +#if USE_XML + srunner_add_suite(sr,xml_suite()); +#endif + srunner_run_all(sr,CK_VERBOSE); + + return (srunner_ntests_failed(sr) == 0) ? EXIT_SUCCESS : EXIT_FAILURE; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_nb.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_nb.c new file mode 100644 index 0000000000000000000000000000000000000000..99b68432b68016109a74cdf1e5d5b59a90f9bad6 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_nb.c @@ -0,0 +1,60 @@ +#include +#include +#include +#include "tools.h" + +const double v[18] = {0,0,0, 1,1,1, -1,1,-1, 2,0,-2, 2,2,0, -5,5,5}; +const double r[6] = {4,2,2,2,2,2}; + +START_TEST (test_nb) +{ + coord_t *coord = freesasa_coord_new(); + nb_list *nb; + freesasa_coord_append(coord,v,6); + ck_assert_ptr_eq(freesasa_nb_new(NULL,NULL),NULL); + ck_assert_ptr_eq(freesasa_nb_new(NULL,r),NULL); + ck_assert_ptr_eq(freesasa_nb_new(coord,NULL),NULL); + + nb = freesasa_nb_new(coord,r); + ck_assert(nb != NULL); + ck_assert(freesasa_nb_contact(nb,0,1)); + ck_assert(freesasa_nb_contact(nb,1,0)); + ck_assert(freesasa_nb_contact(nb,0,5) == 0); + freesasa_nb_free(nb); + freesasa_coord_free(coord); +} +END_TEST + +START_TEST (test_memerr) +{ + freesasa_set_verbosity(FREESASA_V_SILENT); + double v[18] = {0,0,0, 1,1,1, -1,1,-1, 2,0,-2, 2,2,0, -5,5,5}; + struct coord_t coord = {.xyz = v, .n = 6, .is_linked = 0}; + const double r[6] = {4,2,2,2,2,2}; + + for (int i = 1; i < 30; ++i) { + set_fail_after(i); + void *ptr = freesasa_nb_new(&coord,r); + set_fail_after(0); + ck_assert_ptr_eq(ptr, NULL); + } + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +extern TCase * test_nb_static(); + +Suite* nb_suite() { + Suite *s = suite_create("Neighbor lists"); + + TCase *tc_nb = tcase_create("Basic"); + tcase_add_test(tc_nb,test_nb); + tcase_add_test(tc_nb,test_memerr); + + TCase *tc_static = test_nb_static(); + + suite_add_tcase(s, tc_nb); + suite_add_tcase(s, tc_static); + + return s; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_node.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_node.c new file mode 100644 index 0000000000000000000000000000000000000000..cd6d6edec67892692ad154518a0c4823fc381061 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_node.c @@ -0,0 +1,133 @@ +#include +#include +#include +#include "tools.h" + +static void +test_tree(freesasa_node *structure, + const freesasa_result *result) +{ + freesasa_node *next, *chain, *residue, *atom; + + const freesasa_nodearea *area; + ck_assert_ptr_ne((chain = freesasa_node_children(structure)), NULL); + ck_assert_ptr_ne((residue = freesasa_node_children(chain)), NULL); + ck_assert_ptr_ne((atom = freesasa_node_children(residue)), NULL); + + ck_assert_int_eq(freesasa_node_type(structure), FREESASA_NODE_STRUCTURE); + ck_assert_int_eq(freesasa_node_type(chain), FREESASA_NODE_CHAIN); + ck_assert_int_eq(freesasa_node_type(residue), FREESASA_NODE_RESIDUE); + ck_assert_int_eq(freesasa_node_type(atom), FREESASA_NODE_ATOM); + + ck_assert_str_eq(freesasa_node_name(structure), "A"); + ck_assert_str_eq(freesasa_node_name(chain), "A"); + ck_assert_str_eq(freesasa_node_name(residue), "MET"); + ck_assert_str_eq(freesasa_node_name(atom), " N "); + + ck_assert_int_eq(freesasa_node_structure_n_chains(structure), 1); + ck_assert_int_eq(freesasa_node_structure_n_atoms(structure), 602); + ck_assert_str_eq(freesasa_node_structure_chain_labels(structure), "A"); + + ck_assert_int_eq(freesasa_node_chain_n_residues(chain), 76); + + // iterate + next = freesasa_node_next(structure); + ck_assert_ptr_eq(next, NULL); + next = freesasa_node_next(chain); + ck_assert_ptr_eq(next, NULL); + next = freesasa_node_next(residue); + ck_assert_ptr_ne(next, NULL); + ck_assert_str_eq(freesasa_node_name(next), "GLN"); + next = freesasa_node_next(atom); + ck_assert_str_eq(freesasa_node_name(next), " CA "); + + ck_assert_ptr_ne((area = freesasa_node_area(structure)), NULL); + ck_assert(float_eq(result->total, area->total, 1e-10)); + ck_assert_ptr_ne((area = freesasa_node_area(chain)), NULL); + ck_assert(float_eq(result->total, area->total, 1e-10)); + next = freesasa_node_next(residue); + ck_assert_ptr_ne((area = freesasa_node_area(next)), NULL); + ck_assert_ptr_ne((area = freesasa_node_area(atom)), NULL); + ck_assert(float_eq(result->sasa[0], area->total, 1e-10)); + next = freesasa_node_next(atom); + ck_assert_ptr_ne((area = freesasa_node_area(next)), NULL); + ck_assert(float_eq(result->sasa[1], area->total, 1e-10)); +} + +START_TEST (test_result_node) +{ + FILE *file = fopen(DATADIR "1ubq.pdb","r"); + freesasa_structure *structure = freesasa_structure_from_pdb(file, NULL, 0); + freesasa_result *result = freesasa_calc_structure(structure, NULL); + freesasa_node *tree = freesasa_tree_new(), *tree2 = freesasa_tree_new(); + freesasa_node *rn; + + ck_assert_ptr_ne(tree, NULL); + ck_assert_ptr_ne(tree2, NULL); + + ck_assert_int_eq(freesasa_tree_add_result(tree, result, structure, "test"), FREESASA_SUCCESS); + ck_assert_int_eq(freesasa_tree_add_result(tree2, result, structure, "test2"), FREESASA_SUCCESS); + + ck_assert_ptr_ne(tree, NULL); + ck_assert_ptr_eq(freesasa_node_parent(tree), NULL); + ck_assert_int_eq(freesasa_node_type(tree), FREESASA_NODE_ROOT); + ck_assert_ptr_eq(freesasa_node_name(tree), NULL); + ck_assert_ptr_eq(freesasa_node_next(tree), NULL); + ck_assert_ptr_ne((rn = freesasa_node_children(tree)), NULL); + ck_assert_str_eq(freesasa_node_name(rn), "test"); + ck_assert_int_eq(freesasa_node_type(rn), FREESASA_NODE_RESULT); + ck_assert_ptr_ne((rn = freesasa_node_children(rn)), NULL); + test_tree(rn, result); + + freesasa_tree_join(tree, &tree2); + ck_assert(tree2 == NULL); + rn = freesasa_node_children(tree); // result in tree + ck_assert_ptr_ne(rn, NULL); + rn = freesasa_node_children(rn); // structure in tree + test_tree(rn, result); + rn = freesasa_node_children(tree); + rn = freesasa_node_next(rn); // result in tree2 + ck_assert_ptr_ne(rn, NULL); + rn = freesasa_node_children(rn); // structure in tree2 + ck_assert_ptr_ne(rn, NULL); + test_tree(rn, result); + + freesasa_node_free(tree); + freesasa_structure_free(structure); + freesasa_result_free(result); +} +END_TEST + +START_TEST (test_memerr) { + FILE *file = fopen(DATADIR "1ubq.pdb","r"); + freesasa_structure *structure = freesasa_structure_from_pdb(file, NULL, 0); + freesasa_result *result = freesasa_calc_structure(structure, NULL); + freesasa_node *rn; + freesasa_set_verbosity(FREESASA_V_SILENT); + rn = freesasa_tree_new(); + for (int i = 1; i < 200; ++i) { + int ret; + set_fail_after(i); + ret = freesasa_tree_add_result(rn, result, structure, "test"); + set_fail_after(0); + ck_assert_int_eq(ret, FREESASA_FAIL); + } + freesasa_set_verbosity(FREESASA_V_NORMAL); + freesasa_structure_free(structure); + freesasa_result_free(result); + fclose(file); +} END_TEST + +Suite* result_node_suite() { + Suite *s = suite_create("Result-node"); + + TCase *tc_core = tcase_create("Core"); + tcase_add_test(tc_core, test_result_node); + tcase_add_test(tc_core, test_memerr); + + suite_add_tcase(s, tc_core); + + return s; +} + + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_pdb.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_pdb.c new file mode 100644 index 0000000000000000000000000000000000000000..d0af06c80ca989b14c83727f34a0b772c9534b39 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_pdb.c @@ -0,0 +1,190 @@ +#include +#include +#include +#include +#include +#include +#include "tools.h" + +START_TEST (test_pdb_empty_lines) +{ + char buf[80]; + double x[3]; + + // check string parsing + ck_assert_int_eq(freesasa_pdb_get_atom_name(buf,""),FREESASA_FAIL); + ck_assert_str_eq(buf,""); + ck_assert_int_eq(freesasa_pdb_get_res_name(buf,""),FREESASA_FAIL); + ck_assert_str_eq(buf,""); + ck_assert_int_eq(freesasa_pdb_get_res_number(buf,""),FREESASA_FAIL); + ck_assert_str_eq(buf,""); + ck_assert_int_eq(freesasa_pdb_get_symbol(buf,""),FREESASA_FAIL); + ck_assert_str_eq(buf,""); + + // check coordinate parsing + ck_assert_int_eq(freesasa_pdb_get_coord(x,""),FREESASA_FAIL); + + // check label parsing + ck_assert_int_eq(freesasa_pdb_get_chain_label(""),'\0'); + ck_assert_int_eq(freesasa_pdb_get_alt_coord_label(""),'\0'); + + // check element parsing + ck_assert_int_eq(freesasa_pdb_ishydrogen(""),FREESASA_FAIL); +} +END_TEST + +START_TEST (test_pdb_lines) +{ + char buf[80]; + double x[3], v; + const char *lines[] = { + "ATOM 585 C ARG A 74 41.765 34.829 30.944 0.45 36.22 C", + "ATOM 573 NH1AARG A 72 34.110 28.437 27.768 1.00 35.02 N ", + "HETATM 610 O HOH A 83 27.707 15.908 4.653 1.00 20.30 O ", + "ATOM 573 H ARG A 72 34.110 28.437 27.768 1.00 35.02 H ",}; + //Atom-name + freesasa_pdb_get_atom_name(buf,lines[0]); + ck_assert_str_eq(buf," C "); + freesasa_pdb_get_atom_name(buf,lines[1]); + ck_assert_str_eq(buf," NH1"); + freesasa_pdb_get_atom_name(buf,lines[2]); + ck_assert_str_eq(buf," O "); + + //Res-name + freesasa_pdb_get_res_name(buf,lines[0]); + ck_assert_str_eq(buf,"ARG"); + freesasa_pdb_get_res_name(buf,lines[2]); + ck_assert_str_eq(buf,"HOH"); + + //Res-number + freesasa_pdb_get_res_number(buf,lines[0]); + ck_assert_str_eq(buf," 74"); + freesasa_pdb_get_res_number(buf,lines[1]); + ck_assert_str_eq(buf," 72"); + freesasa_pdb_get_res_number(buf,lines[2]); + ck_assert_str_eq(buf," 83"); + + //coordinates + freesasa_pdb_get_coord(x,lines[0]); + ck_assert(float_eq(x[0], 41.765, 1e-6) && + float_eq(x[1], 34.829, 1e-6) && + float_eq(x[2], 30.944, 1e-6) ); + + //chain label + ck_assert_int_eq(freesasa_pdb_get_chain_label(lines[0]), 'A'); + + // alt coord labels + ck_assert_int_eq(freesasa_pdb_get_alt_coord_label(lines[0]), ' '); + ck_assert_int_eq(freesasa_pdb_get_alt_coord_label(lines[1]), 'A'); + + // is hydrogen + ck_assert(!freesasa_pdb_ishydrogen(lines[0])); + ck_assert(freesasa_pdb_ishydrogen(lines[3])); + + // symbol + ck_assert_int_eq(freesasa_pdb_get_symbol(buf,lines[0]),FREESASA_SUCCESS); + ck_assert_str_eq(buf," C"); + ck_assert_int_eq(freesasa_pdb_get_symbol(buf,lines[1]),FREESASA_SUCCESS); + ck_assert_str_eq(buf," N"); + + // B-factor + ck_assert_int_eq(freesasa_pdb_get_bfactor(&v, lines[0]), FREESASA_SUCCESS); + ck_assert(float_eq(v, 36.22, 1e-4)); + + // Occupancy + ck_assert_int_eq(freesasa_pdb_get_occupancy(&v, lines[0]), FREESASA_SUCCESS); + ck_assert(float_eq(v, 0.45, 1e-4)); +} +END_TEST + +START_TEST (test_get_models) { + // FILE without models + FILE *pdb = fopen(DATADIR "1ubq.pdb","r"); + struct file_range* it; + int n = freesasa_pdb_get_models(pdb,&it); + ck_assert_int_eq(n,0); + ck_assert(it == NULL); + fclose(pdb); + + // this file has models + pdb = fopen(DATADIR "2jo4.pdb","r"); + n = freesasa_pdb_get_models(pdb,&it); + ck_assert_int_eq(n,10); + for (int i = 0; i < n; ++i) { + char *line = NULL; + size_t len; + ck_assert_int_gt(it[i].end,it[i].begin); + fseek(pdb,it[i].begin,0); + ck_assert(getline(&line,&len,pdb) > 0); + // each segment should begin with MODEL + ck_assert(strncmp(line,"MODEL",5) == 0); + while(1) { + ck_assert(getline(&line,&len,pdb) > 0); + // there should be only one MODEL per model + ck_assert(strncmp(line,"MODEL",5) != 0); + if (ftell(pdb) >= it[i].end) break; + } + // the last line of the segment should be ENDMDL + ck_assert(strncmp(line,"ENDMDL",6) == 0); + free(line); + } + free(it); + fclose(pdb); +} +END_TEST + +START_TEST (test_get_chains) +{ + // Test a non PDB file + FILE *pdb = fopen(DATADIR "err.config", "r"); + struct file_range whole_file = freesasa_whole_file(pdb), *it = NULL; + int nc = freesasa_pdb_get_chains(pdb, whole_file, &it, 0); + fclose(pdb); + ck_assert_int_eq(nc,0); + ck_assert_ptr_eq(it,NULL); + + // This file only has one chain + pdb = fopen(DATADIR "1ubq.pdb", "r"); + whole_file = freesasa_whole_file(pdb); + nc = freesasa_pdb_get_chains(pdb,whole_file,&it,0); + fclose(pdb); + ck_assert_int_eq(nc,1); + ck_assert_ptr_ne(it,NULL); + free(it); + + // This file has 4 chains + pdb = fopen(DATADIR "2jo4.pdb","r"); + int nm = freesasa_pdb_get_models(pdb,&it); + ck_assert_int_eq(nm,10); + ck_assert_ptr_ne(it,NULL); + for (int i = 0; i < nm; ++i) { + struct file_range *jt = NULL; + nc = freesasa_pdb_get_chains(pdb,it[i],&jt,0); + ck_assert_int_eq(nc,4); + ck_assert_ptr_ne(jt,NULL); + for (int j = 1; j < nc; ++j) { + ck_assert_int_ge(jt[j].begin, jt[j-1].end); + } + free(jt); + } + free(it); +} +END_TEST + +extern TCase * test_pdb_static(); + +Suite *pdb_suite() { + Suite *s = suite_create("PDB-parser"); + TCase *tc_core = tcase_create("Core"); + tcase_add_test(tc_core, test_pdb_empty_lines); + tcase_add_test(tc_core, test_pdb_lines); + tcase_add_test(tc_core, test_get_models); + tcase_add_test(tc_core, test_get_chains); + + TCase *tc_static = test_pdb_static(); + + suite_add_tcase(s, tc_core); + suite_add_tcase(s, tc_static); + + return s; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_selection.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_selection.c new file mode 100644 index 0000000000000000000000000000000000000000..51788bf956b10920f96886ea0b378206b8756c11 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_selection.c @@ -0,0 +1,418 @@ +#include +#include +#include +#include +#include +#include +#include "tools.h" + +#define N 11 + +freesasa_structure *structure; +freesasa_result *result; +double radii[N] = {0.6,0.8,1.0,1.2,1.4,1.6,1.8,2,2.2,2.4,2.6}; +const char *name[N] = { " CA ", " CA ", " CA ", " O ", " N ", " SD ", " CB ", " OXT", "SE ", " P ", " O5'"}; +const char *resn[N] = { "ALA", "ALA", "ALA", "ALA", "ARG", "MET", "VAL", "GLU", "SEC", " DC", " DA"}; +const char *resi[N] = { " -2", " -1", " 1", " 1", " 2", " 3", " 4", " 1", " 2", " 4", " 5"}; +const char chain[N] = { 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'B', 'B', 'B', 'B'}; +const int symb_O[N] = { 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 1}; +const int symb_C[N] = { 1, 1, 1, 0, 0, 0, 1, 0, 0, 0, 0}; +const int symb_N[N] = { 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0}; +const int symb_S[N] = { 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0}; +const int symb_SE[N]= { 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0}; +const int symb_P[N] = { 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0}; +const int resn_A[N] = { 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0}; +const int resn_R[N] = { 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0}; +const int resn_M[N] = { 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0}; +const int resn_V[N] = { 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0}; +const int resn_Q[N] = { 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0}; +const int resn_U[N] = { 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0}; +const int resn_DC[N]= { 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0}; +const int name_CA[N]= { 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0}; +const int name_O[N] = { 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0}; +const int name_OXT[N]={ 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0}; +const int name_O5p[N]={ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1}; +const int resi_1r4[N]={ 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 0}; +const int resi_1[N] = { 0, 0, 1, 1, 0, 0, 0, 1, 0, 0, 0}; +const int resi_2r4[N]={ 0, 0, 0, 0, 1, 1, 1, 0, 1, 1, 0}; +const int resi_m2r1[N]={ 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0}; +const int resi_m2rm1[N]={ 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0}; +const int chain_A[N]= { 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0}; +const int chain_B[N]= { 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1}; +const int all[N]= { 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1}; +char selection_name[100][FREESASA_MAX_SELECTION_NAME+1]; +double value[100]; + +static void +test_select(const char **command,int n_commands) +{ + freesasa_selection *sel; + for (int i = 0; i < n_commands; ++i) { + ck_assert_int_eq(freesasa_select_area(command[i], selection_name[i], value+i, structure, result), + FREESASA_SUCCESS); + sel = freesasa_selection_new(command[i], structure, result); + ck_assert_ptr_ne(sel, NULL); + ck_assert_str_eq(freesasa_selection_command(sel), command[i]); + ck_assert_str_eq(freesasa_selection_name(sel), selection_name[i]); + ck_assert(float_eq(freesasa_selection_area(sel), value[i], 1e-10)); + freesasa_selection_free(sel); + } +} + +static void setup(void) +{ + structure = freesasa_structure_new(); + for (int i = 0; i < N; ++i) { + freesasa_structure_add_atom(structure,name[i],resn[i],resi[i],chain[i],i*10,0,0); + } + result = freesasa_calc_structure(structure, NULL); +} + + +static void teardown(void) +{ + freesasa_structure_free(structure); + freesasa_result_free(result); +} + +static double addup(const int *sel, const freesasa_result *res) +{ + double sum = 0; + for (int i = 0; i < res->n_atoms; ++i) + sum += sel[i]*res->sasa[i]; + return sum; +} + +START_TEST (test_selection_name) +{ + freesasa_select_area("c, name ca", selection_name[0], value, structure, result); + ck_assert_str_eq(selection_name[0], "c"); + freesasa_select_area("1, name ca", selection_name[0], value, structure, result); + ck_assert_str_eq(selection_name[0], "1"); + freesasa_select_area("c1, name ca", selection_name[0], value, structure, result); + ck_assert_str_eq(selection_name[0], "c1"); + freesasa_select_area("1c, name ca", selection_name[0], value, structure, result); + ck_assert_str_eq(selection_name[0], "1c"); + freesasa_select_area("-1, name ca", selection_name[0], value, structure, result); + ck_assert_str_eq(selection_name[0], "-1"); + freesasa_select_area("-1+2_abc, name ca", selection_name[0], value, structure, result); + ck_assert_str_eq(selection_name[0], "-1+2_abc"); +} END_TEST + +START_TEST (test_name) +{ + const char *commands[] = {"c1, name ca+o", + "c2, name ca", + "c3, name oxt", + "c4, name ca AND name o", + "c5, name ca OR name o", + "c6, name ca+o+oxt", + "c7, name o5'", + "c8, name o5'+ca"}; + test_select(commands,7); + ck_assert(value[0] > 5); // check that it's non-zero + ck_assert(float_eq(value[0], addup(name_CA,result) + addup(name_O,result), 1e-10)); + ck_assert(float_eq(value[0], value[4], 1e-10)); + ck_assert(float_eq(value[1], addup(name_CA,result), 1e-10)); + ck_assert(float_eq(value[2], addup(name_OXT,result), 1e-10)); + ck_assert(float_eq(value[3], 0, 1e-10)); + ck_assert(float_eq(value[5], + addup(name_CA,result) + addup(name_O,result) + addup(name_OXT,result), + 1e-10)); + ck_assert(float_eq(value[6], addup(name_O5p, result), 1e-10)); + + freesasa_set_verbosity(FREESASA_V_SILENT); + ck_assert_int_eq(freesasa_select_area("c1, name ABCDE",selection_name[0],value,structure,result), + FREESASA_WARN); + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +START_TEST (test_symbol) +{ + const char *commands[] = {"c1, symbol o+c", + "c2, symbol O", + "c3, symbol C", + "c4, symbol O AND symbol C", + "c5, symbol O OR symbol C", + "c6, symbol O+C+SE", + "c7, symbol SE", + "c8, symbol O+C+SE and not symbol se"}; + test_select(commands,8); + ck_assert_str_eq(selection_name[0], "c1"); + ck_assert_str_eq(selection_name[1], "c2"); + ck_assert_str_eq(selection_name[2], "c3"); + ck_assert(value[0] > 5); //just to check that it's non-zero + ck_assert(float_eq(value[0], addup(symb_O,result) + addup(symb_C,result), 1e-10)); + ck_assert(float_eq(value[1], addup(symb_O,result), 1e-10)); + ck_assert(float_eq(value[2], addup(symb_C,result), 1e-10)); + ck_assert(float_eq(value[3], 0, 1e-10)); + ck_assert(float_eq(value[4], value[0], 1e-10)); + ck_assert(float_eq(value[5], + addup(symb_O,result) + addup(symb_C,result) + addup(symb_SE,result), + 1e-10)); + ck_assert(float_eq(value[6], addup(symb_SE,result), 1e-10)); + ck_assert(float_eq(value[7], value[0], 1e-10)); + + freesasa_set_verbosity(FREESASA_V_SILENT); + ck_assert_int_eq(freesasa_select_area("c1, symbol ABC",selection_name[0],value,structure,result), + FREESASA_WARN); + ck_assert_int_eq(freesasa_select_area("c1, symbol 1",selection_name[0],value,structure,result), + FREESASA_WARN); + ck_assert_int_eq(freesasa_select_area("c1, symbol &%",selection_name[0],value,structure,result), + FREESASA_FAIL); + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +START_TEST (test_resn) +{ + const char *commands[] = {"c1, resn ala+arg", + "c2, resn ala", + "c3, resn arg", + "c4, resn ala AND resn arg", + "c5, resn ala OR resn arg", + "c6, resn ala+arg AND NOT resn arg"}; + test_select(commands,6); + ck_assert(value[0] > 5); + ck_assert(float_eq(value[0], addup(resn_A,result) + addup(resn_R,result), 1e-10)); + ck_assert(float_eq(value[1], addup(resn_A,result), 1e-10)); + ck_assert(float_eq(value[2], addup(resn_R,result), 1e-10)); + ck_assert(float_eq(value[3], 0, 1e-10)); + ck_assert(float_eq(value[4], value[0], 1e-10)); + ck_assert(float_eq(value[5], value[1], 1e-10)); + + freesasa_set_verbosity(FREESASA_V_SILENT); + ck_assert_int_eq(freesasa_select_area("c1, resn ABCD",selection_name[0],value,structure,result), + FREESASA_WARN); + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +START_TEST (test_resi) +{ + const char *commands[] = {"c1, resi \\-2-5", + "c2, resi 2-4", + "c3, resi 1", + "c4, resi \\-2 AND resi \\-1-5", + "c5, resi \\-2 OR resi \\-1-5", + "c6, resi \\-2-2+2-5", + "c7, resi \\-1+\\-2-4+5", + "c8, resi \\-2-2+7+9+3-5+100", + "c9, resi 1-4 AND NOT resi 2-4", + "c10,resi \\-2-", + "c11,resi -5", + "c12,resi \\-2-2+2-5", + "c13,resi -5 AND NOT resi \\-2+\\-1+1+5", + "c14,resi 1-2+3- AND NOT resi 5", + "c15,resi 2- AND NOT resi 5", + }; + freesasa_set_verbosity(FREESASA_V_SILENT); + test_select(commands,15); + freesasa_set_verbosity(FREESASA_V_NORMAL); + ck_assert(value[0] > 5); + ck_assert(float_eq(value[0], addup(all, result), 1e-10)); + ck_assert(float_eq(value[1], addup(resi_2r4,result), 1e-10)); + ck_assert(float_eq(value[2], addup(resi_1,result), 1e-10)); + ck_assert(float_eq(value[3], 0, 1e-10)); + ck_assert(float_eq(value[4], value[0], 1e-10)); + ck_assert(float_eq(value[5], value[0], 1e-10)); + ck_assert(float_eq(value[6], value[0], 1e-10)); + ck_assert(float_eq(value[7], value[0], 1e-10)); + ck_assert(float_eq(value[8], value[2], 1e-10)); + ck_assert(float_eq(value[9], value[0], 1e-10)); + ck_assert(float_eq(value[10], value[0], 1e-10)); + ck_assert(float_eq(value[11], value[0], 1e-10)); + ck_assert(float_eq(value[12], value[1], 1e-10)); + ck_assert(float_eq(value[13], value[1]+value[2], 1e-10)); + ck_assert(float_eq(value[14], value[1], 1e-10)); + + freesasa_set_verbosity(FREESASA_V_SILENT); + ck_assert_int_eq(freesasa_select_area("c1, resi A",selection_name[0],value,structure,result), + FREESASA_WARN); + ck_assert_int_eq(freesasa_select_area("c1, resi 1A",selection_name[0],value,structure,result), + FREESASA_WARN); + ck_assert_int_eq(freesasa_select_area("c1, resi 1-A",selection_name[0],value,structure,result), + FREESASA_WARN); + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +START_TEST (test_chain) +{ + const char *commands[] = {"c1, chain A+B", + "c2, chain A", + "c3, chain B", + "c4, chain A AND chain B", + "c5, chain A OR chain B", + "c6, chain A-B", + "c7, chain A-B AND NOT chain A"}; + test_select(commands,7); + ck_assert(value[0] > 5); + ck_assert(float_eq(value[0], addup(chain_A,result) + addup(chain_B,result), 1e-10)); + ck_assert(float_eq(value[0], value[4], 1e-10)); + ck_assert(float_eq(value[0], value[5], 1e-10)); + ck_assert(float_eq(value[1], addup(chain_A,result), 1e-10)); + ck_assert(float_eq(value[2], addup(chain_B,result), 1e-10)); + ck_assert(float_eq(value[3], 0, 1e-10)); + ck_assert(float_eq(value[6], addup(chain_B,result), 1e-10)); + + freesasa_set_verbosity(FREESASA_V_SILENT); + ck_assert_int_eq(freesasa_select_area("c1, chain AA",selection_name[0],value,structure,result), + FREESASA_WARN); + ck_assert_int_eq(freesasa_select_area("c1, chain A-1",selection_name[0],value,structure,result), + FREESASA_WARN); + ck_assert_int_eq(freesasa_select_area("c1, chain &",selection_name[0],value,structure,result), + FREESASA_FAIL); + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +START_TEST (test_syntax_error) +{ + double a; + int i; + char s[FREESASA_MAX_SELECTION_NAME+1]; + char s2[2*FREESASA_MAX_SELECTION_NAME+1], c='a'; + const char *err[] = {"","a","a,","a,b", + // no selection arg + "a,resi","a,resn","a,name","a,symbol","a,chain", + // no name of selection + ",resn ala",",resi 1",",name ca",", symbol c",",chain a", + "resn ala","resi 1","name ca","symbol c","chain a", + // comma wrong place, no name + "resn, ala","resi, 1","name, ca","symbol, c","chain, a", + // ranges (-) used where not allowed + "a, resn ala-arg", "a, name ca-cb","a, symbol c-o", + // illegal range syntax + "a, resi 1-2-3", "a, resi -1-2", "a, resi 1-2-", "a, chain A-", + // trailing + + "a, resn ala+", "a, resn ala+arg+", + "a, resi 1-2+","a, resi 1+2-5+", + // boolean operators + "a, (resn ala) AND","a,(resn ala) OR","a,(resn ala) OR NOT", + "a, (resn ala) AND arg","a,(resn ala) OR arg", + "a, (resn ala) OR NOT arg", + "a, ala OR resn arg", + }; + int n = sizeof(err)/sizeof(char*); + freesasa_set_verbosity(FREESASA_V_SILENT); + for (i = 0; i < n; ++i) { + ck_assert_int_eq(freesasa_select_area(err[i],s,&a,structure,result), FREESASA_FAIL); + } + + // check that really long strings are truncated properly + for (i = 0; i < FREESASA_MAX_SELECTION_NAME+5; ++i) { + s2[i] = c+(i%25); + } + strcpy(s2+i, ", resn ala"); + ck_assert_int_eq(freesasa_select_area(s2, s, &a, structure, result), FREESASA_SUCCESS); + ck_assert_int_eq(strlen(s), FREESASA_MAX_SELECTION_NAME); + ck_assert(strncmp(s2, s, strlen(s)) == 0); + freesasa_set_verbosity(FREESASA_V_NORMAL); +} END_TEST + + // check that some complex constructs don't cause errors, but no checks for valid selection +START_TEST (test_complex_syntax) +{ + double a; + char s[FREESASA_MAX_SELECTION_NAME+1]; + const char *stmt[] = {"a, (resn ala AND resi 1-3) OR (NOT chain A+B AND (symbol C OR symbol O))", + "a, NOT symbol SE+C AND NOT resi 5-7+1+\\-6-\\-2+100+200+10-11" + }; + int n = sizeof(stmt)/sizeof(char*); + freesasa_set_verbosity(FREESASA_V_SILENT); + for (int i = 0; i < n; ++i) { + ck_assert_int_eq(freesasa_select_area(stmt[i],s,&a,structure,result),FREESASA_SUCCESS); + } + freesasa_set_verbosity(FREESASA_V_NORMAL); +} END_TEST + +extern void *freesasa_selection_dummy_ptr; + +extern int +freesasa_wrap_select_atoms(void* selection, + const expression *expr, + const freesasa_structure *structure); + +extern freesasa_selection * +freesasa_selection_alloc(const char *name, const char *command); + +START_TEST (test_memerr) +{ + void *ptr1, *ptr2, *ptr3, *ptr4; + freesasa_set_verbosity(FREESASA_V_SILENT); + set_fail_after(1); + ptr1 = freesasa_selection_atom(E_SYMBOL, "C"); + ptr2 = freesasa_selection_create(NULL, "bla"); + ptr3 = freesasa_selection_selector(E_SYMBOL, NULL); + ptr4 = freesasa_selection_operation(E_AND, NULL, NULL); + set_fail_after(0); + ck_assert_ptr_eq(ptr1, NULL); + ck_assert_ptr_eq(ptr2, NULL); + ck_assert_ptr_eq(ptr3, NULL); + ck_assert_ptr_eq(ptr4, NULL); + set_fail_after(2); + ptr1 = freesasa_selection_atom(E_SYMBOL, "C"); + set_fail_after(2); + ptr2 = freesasa_selection_create(NULL, "bla"); + set_fail_after(0); + ck_assert_ptr_eq(ptr1, NULL); + ck_assert_ptr_eq(ptr2, NULL); + + expression e = {.left = NULL, .right = NULL, .type = E_OR, .value = NULL}; + + for (int i = 1; i < 5; ++i) { + set_fail_after(i); + int ret = freesasa_wrap_select_atoms(freesasa_selection_dummy_ptr, &e, structure); + set_fail_after(0); + ck_assert_int_eq(ret, FREESASA_FAIL); + } + + freesasa_selection *sel, *sel2; + for (int i = 1; i < 4; ++i) { + set_fail_after(i); + sel = freesasa_selection_alloc("bla", "bla"); + set_fail_after(0); + ck_assert_ptr_eq(sel, NULL); + + // this one should be valid + sel = freesasa_selection_alloc("bla", "bla"); + set_fail_after(i); + sel2 = freesasa_selection_clone(sel); + set_fail_after(0); + ck_assert_ptr_eq(sel2, NULL); + } + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +extern TCase * test_selection_static(); + +Suite *selector_suite() { + Suite *s = suite_create("Selector"); + + TCase *tc_core = tcase_create("Core"); + tcase_add_checked_fixture(tc_core,setup,teardown); + tcase_add_test(tc_core, test_selection_name); + tcase_add_test(tc_core, test_name); + tcase_add_test(tc_core, test_symbol); + tcase_add_test(tc_core, test_resn); + tcase_add_test(tc_core, test_resi); + tcase_add_test(tc_core, test_chain); + tcase_add_test(tc_core, test_memerr); + + TCase *tc_static = test_selection_static(); + + TCase *tc_syntax = tcase_create("Syntax"); + // just to avoid passing NULL pointers + tcase_add_checked_fixture(tc_syntax,setup,teardown); + tcase_add_test(tc_syntax, test_syntax_error); + tcase_add_test(tc_syntax, test_complex_syntax); + + suite_add_tcase(s, tc_core); + suite_add_tcase(s, tc_syntax); + suite_add_tcase(s, tc_static); + + return s; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_structure.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_structure.c new file mode 100644 index 0000000000000000000000000000000000000000..536d9d5cbaed357e09728eaa0dfb011eed2a7a68 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_structure.c @@ -0,0 +1,461 @@ +#include +#include +#include +#include +#include +#include +#include +#include "tools.h" + +#define N 6 +const char an[N][PDB_ATOM_NAME_STRL+1] = {" C "," CA "," O "," CB "," SD ", "SE "}; +const char rna[N][PDB_ATOM_RES_NAME_STRL+1] = {"MET", "MET", "MET", "MET", "MET", "SEC",}; +const char rnu[N][PDB_ATOM_RES_NUMBER_STRL+1] = {" 1"," 1"," 1"," 1"," 1"," 2"}; +const char symbol[N][PDB_ATOM_SYMBOL_STRL+1] = {" C"," C"," O"," C"," S","SE"}; +const char cl[N] = {'A','A','A','A','A','A'}; +const double bfactors[N] = {1., 1., 1., 1., 1., 1.}; + +freesasa_structure *s; + +START_TEST (test_structure_api) +{ + s = freesasa_structure_new(); + for (int i = 0; i < N; ++i) { + ck_assert_int_eq(freesasa_structure_add_atom(s,an[i],rna[i],rnu[i],cl[i],i,i,i), + FREESASA_SUCCESS); + } + for (int i = 0; i < N; ++i) { + ck_assert_str_eq(freesasa_structure_atom_name(s,i),an[i]); + ck_assert_str_eq(freesasa_structure_atom_res_name(s,i),rna[i]); + ck_assert_str_eq(freesasa_structure_atom_res_number(s,i),rnu[i]); + ck_assert_str_eq(freesasa_structure_atom_symbol(s,i),symbol[i]); + ck_assert_int_eq(freesasa_structure_atom_chain(s,i),cl[i]); + } + freesasa_structure_atom_set_radius(s, 0, 10.0); + ck_assert(float_eq(freesasa_structure_atom_radius(s, 0), 10.0, 1e-10)); + + const coord_t *c = freesasa_structure_xyz(s); + ck_assert(freesasa_structure_coord_array(s) == freesasa_coord_all(c)); + for (int i = 0; i < N; ++i) { + const double *xyz = freesasa_coord_i(c, i); + ck_assert(fabs(xyz[0]+xyz[1]+xyz[2]-3*i) < 1e-10); + } + ck_assert_int_eq(freesasa_structure_n(s), N); + ck_assert_int_eq(freesasa_structure_n_residues(s), 2); + ck_assert_int_eq(freesasa_structure_n_chains(s), 1); + + ck_assert_str_eq(freesasa_structure_residue_name(s,0), rna[0]); + ck_assert_str_eq(freesasa_structure_residue_number(s,0), rnu[0]); + ck_assert_int_eq(freesasa_structure_residue_chain(s,0), cl[0]); + + ck_assert_int_eq(freesasa_structure_chain_index(s, 'A'), 0); + freesasa_set_verbosity(FREESASA_V_SILENT); + ck_assert_int_eq(freesasa_structure_chain_index(s, 'B'), FREESASA_FAIL); + freesasa_set_verbosity(FREESASA_V_NORMAL); + + int first, last; + ck_assert(freesasa_structure_residue_atoms(s, 0, &first, &last) == FREESASA_SUCCESS); + ck_assert(first == 0 && last == N-2); + ck_assert(freesasa_structure_chain_atoms(s, 'A', &first, &last) == FREESASA_SUCCESS); + ck_assert(first == 0 && last == N-1); + ck_assert(freesasa_structure_chain_residues(s, 'A', &first, &last) == FREESASA_SUCCESS); + ck_assert_int_eq(first, 0); + ck_assert_int_eq(last, 1); + freesasa_structure_free(s); + s = NULL; +} +END_TEST + +START_TEST (test_add_atom) +{ + freesasa_structure *s = freesasa_structure_new(); + freesasa_set_verbosity(FREESASA_V_SILENT); + ck_assert_int_eq(freesasa_structure_add_atom(s,"HABC","ALA"," 1",'A',0,0,0), FREESASA_SUCCESS); + ck_assert_int_eq(freesasa_structure_add_atom(s,"SE ","SEC"," 1",'A',0,0,0), FREESASA_SUCCESS); + ck_assert_int_eq(freesasa_structure_add_atom(s,"CL ","ABC"," 1",'A',0,0,0), FREESASA_SUCCESS); + ck_assert_int_eq(freesasa_structure_add_atom(s,"1H2' "," G"," 1",'A',0,0,0), FREESASA_SUCCESS); + ck_assert_int_eq(freesasa_structure_n(s), 4); + ck_assert_str_eq(freesasa_structure_atom_symbol(s,0)," H"); + ck_assert_str_eq(freesasa_structure_atom_symbol(s,1),"SE"); + ck_assert_str_eq(freesasa_structure_atom_symbol(s,2),"CL"); + ck_assert_str_eq(freesasa_structure_atom_symbol(s,3)," H"); + + ck_assert_int_eq(freesasa_structure_add_atom(s,"A","ALA"," 1",'A',0,0,0),FREESASA_SUCCESS); + ck_assert_int_eq(freesasa_structure_add_atom(s," C ","AL"," 1",'A',0,0,0),FREESASA_SUCCESS); + ck_assert_int_eq(freesasa_structure_add_atom(s," C ","ALA"," 1",'A',0,0,0),FREESASA_SUCCESS); + ck_assert_int_eq(freesasa_structure_n(s), 7); + + ck_assert_int_eq(freesasa_structure_add_atom_wopt(s,"A","ALA"," 1",'A',0,0,0,NULL,FREESASA_SKIP_UNKNOWN),FREESASA_WARN); + ck_assert_int_eq(freesasa_structure_add_atom_wopt(s,"HABC","ALA"," 1",'A',0,0,0,NULL,FREESASA_SKIP_UNKNOWN), FREESASA_WARN); + ck_assert_int_eq(freesasa_structure_add_atom_wopt(s,"SE ","SEC"," 1",'A',0,0,0,NULL,FREESASA_SKIP_UNKNOWN), FREESASA_SUCCESS); + ck_assert_int_eq(freesasa_structure_add_atom_wopt(s,"CL ","ABC"," 1",'A',0,0,0,NULL,FREESASA_SKIP_UNKNOWN), FREESASA_WARN); + ck_assert_int_eq(freesasa_structure_n(s), 8); + + ck_assert_int_eq(freesasa_structure_add_atom_wopt(s,"HABC","ALA"," 1",'A',0,0,0,NULL,FREESASA_HALT_AT_UNKNOWN), FREESASA_FAIL); + ck_assert_int_eq(freesasa_structure_add_atom_wopt(s,"SE ","SEC"," 1",'A',0,0,0,NULL,FREESASA_HALT_AT_UNKNOWN), FREESASA_SUCCESS); + ck_assert_int_eq(freesasa_structure_add_atom_wopt(s,"CL ","ABC"," 1",'A',0,0,0,NULL,FREESASA_HALT_AT_UNKNOWN), FREESASA_FAIL); + ck_assert_int_eq(freesasa_structure_n(s), 9); + + ck_assert_int_eq(freesasa_structure_add_atom_wopt(s,"HABC","ALA"," 1",'A',0,0,0,NULL,FREESASA_HALT_AT_UNKNOWN | FREESASA_SKIP_UNKNOWN), FREESASA_FAIL); + ck_assert_int_eq(freesasa_structure_add_atom_wopt(s,"SE ","SEC"," 1",'A',0,0,0,NULL,FREESASA_HALT_AT_UNKNOWN | FREESASA_SKIP_UNKNOWN), FREESASA_SUCCESS); + ck_assert_int_eq(freesasa_structure_add_atom_wopt(s,"CL ","ABC"," 1",'A',0,0,0,NULL,FREESASA_HALT_AT_UNKNOWN | FREESASA_SKIP_UNKNOWN), FREESASA_FAIL); + ck_assert_int_eq(freesasa_structure_n(s), 10); + + for (int i = 0; i < freesasa_structure_n(s); ++i) { + ck_assert_int_eq(freesasa_structure_atom_class(s, i), + freesasa_classifier_class(&freesasa_default_classifier, freesasa_structure_atom_res_name(s, i), freesasa_structure_atom_name(s,i))); + } + + freesasa_set_verbosity(FREESASA_V_NORMAL); + + freesasa_structure_free(s); +} +END_TEST + +double a2r(const char *rn, const char *am) +{ + return 1.0; +} + +void setup_1ubq(void) +{ + FILE *pdb = fopen(DATADIR "1ubq.pdb","r"); + ck_assert(pdb != NULL); + if (s) freesasa_structure_free(s); + s = freesasa_structure_from_pdb(pdb, NULL, 0); + fclose(pdb); +} + +void teardown_1ubq(void) +{ + freesasa_structure_free(s); + s = NULL; +} + +START_TEST (test_structure_1ubq) +{ + ck_assert(freesasa_structure_n(s) == 602); + ck_assert(freesasa_structure_n_residues(s) == 76); + // check at random atom to see that parsing was correct + ck_assert_str_eq(freesasa_structure_atom_res_name(s,8),"GLN"); + ck_assert_str_eq(freesasa_structure_atom_name(s,8)," N "); + ck_assert_str_eq(freesasa_structure_atom_res_number(s,8)," 2"); + ck_assert_int_eq(freesasa_structure_atom_chain(s,8),'A'); + ck_assert_str_eq(freesasa_structure_atom_symbol(s,8)," N"); + + // check coordinates of that random atom + const coord_t *c = freesasa_structure_xyz(s); + ck_assert(c != NULL); + const double *x = freesasa_coord_i(c,8); + ck_assert(x != NULL); + ck_assert(fabs(x[0]-26.335+x[1]-27.770+x[2]-3.258) < 1e-10); +} +END_TEST + +START_TEST (test_pdb) +{ + const char *file_names[] = {DATADIR "alt_model_twochain.pdb", + DATADIR "empty.pdb", + DATADIR "empty_model.pdb"}; + const int result_null[] = {0,1,1}; + freesasa_set_verbosity(FREESASA_V_SILENT); + for (int i = 0; i < 3; ++i) { + FILE *pdb = fopen(file_names[i],"r"); + ck_assert(pdb != NULL); + freesasa_structure *s = freesasa_structure_from_pdb(pdb,NULL,0); + if (result_null[i]) ck_assert(s == NULL); + else ck_assert(s != NULL); + fclose(pdb); + freesasa_structure_free(s); + } + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +START_TEST (test_hydrogen) +{ + FILE *pdb = fopen(DATADIR "1d3z.pdb","r"); + ck_assert(pdb != NULL); + freesasa_structure* s = freesasa_structure_from_pdb(pdb,NULL,0); + ck_assert(s != NULL); + ck_assert(freesasa_structure_n(s) == 602); + freesasa_structure_free(s); + rewind(pdb); + + freesasa_set_verbosity(FREESASA_V_SILENT); + + s = freesasa_structure_from_pdb(pdb,NULL,FREESASA_INCLUDE_HYDROGEN); + ck_assert(s != NULL); + ck_assert(freesasa_structure_n(s) == 1231); + freesasa_structure_free(s); + + rewind(pdb); + ck_assert_ptr_eq(freesasa_structure_from_pdb(pdb,NULL,FREESASA_INCLUDE_HYDROGEN | FREESASA_HALT_AT_UNKNOWN), NULL); + + rewind(pdb); + s = freesasa_structure_from_pdb(pdb,NULL,FREESASA_INCLUDE_HYDROGEN | FREESASA_SKIP_UNKNOWN); + ck_assert(s != NULL); + ck_assert(freesasa_structure_n(s) == 602); + freesasa_structure_free(s); + + freesasa_set_verbosity(FREESASA_V_NORMAL); + fclose(pdb); +} +END_TEST + +START_TEST (test_hetatm) +{ + FILE *pdb = fopen(DATADIR "1ubq.pdb","r"); + ck_assert(pdb != NULL); + freesasa_set_verbosity(FREESASA_V_SILENT); // unknown atoms warnings suppressed + freesasa_structure* s = freesasa_structure_from_pdb(pdb,NULL,FREESASA_INCLUDE_HETATM); + freesasa_set_verbosity(FREESASA_V_NORMAL); + ck_assert(s != NULL); + ck_assert(freesasa_structure_n(s) == 660); + freesasa_structure_free(s); + fclose(pdb); +} +END_TEST + +START_TEST (test_structure_array) +{ + FILE *pdb; + int n = 0; + freesasa_structure **ss; + + freesasa_set_verbosity(FREESASA_V_SILENT); + pdb = fopen(DATADIR "err.config", "r"); + ck_assert_ptr_eq(freesasa_structure_array(pdb, &n, NULL, FREESASA_SEPARATE_MODELS), NULL); + fclose(pdb); + + pdb = fopen(DATADIR "1d3z.pdb", "r"); + ck_assert_ptr_eq(freesasa_structure_array(pdb, &n, NULL, 0), NULL); + + rewind(pdb); + freesasa_set_verbosity(FREESASA_V_NORMAL); + + ss = freesasa_structure_array(pdb, &n, NULL, FREESASA_SEPARATE_MODELS); + + ck_assert(ss != NULL); + ck_assert(n == 10); + + for (int i = 0; i < n; ++i) { + ck_assert(ss[i] != NULL); + ck_assert(freesasa_structure_n(ss[i]) == 602); + freesasa_structure_free(ss[i]); + } + free(ss); + + rewind(pdb); + ss = freesasa_structure_array(pdb, &n, NULL, FREESASA_SEPARATE_CHAINS); + ck_assert(ss != NULL); + ck_assert(n == 1); + ck_assert(ss[0] != NULL); + ck_assert(freesasa_structure_n(ss[0]) == 602); + freesasa_structure_free(ss[0]); + free(ss); + + rewind(pdb); + freesasa_set_verbosity(FREESASA_V_SILENT); // Silence Hydrogen warnings + ss = freesasa_structure_array(pdb, &n, NULL, FREESASA_SEPARATE_CHAINS | FREESASA_SEPARATE_MODELS | + FREESASA_INCLUDE_HYDROGEN); + ck_assert(ss != NULL); + ck_assert(n == 10); + for (int i = 0; i < n; ++i) { + ck_assert(ss[i] != NULL); + ck_assert(freesasa_structure_n(ss[i]) == 1231); + freesasa_structure_free(ss[i]); + } + free(ss); + + fclose(pdb); + pdb = fopen(DATADIR "2jo4.pdb", "r"); + ss = freesasa_structure_array(pdb, &n, NULL, FREESASA_SEPARATE_MODELS | + FREESASA_INCLUDE_HETATM | FREESASA_INCLUDE_HYDROGEN); + ck_assert(ss != NULL); + ck_assert(n == 10); + for (int i = 0; i < n; ++i) { + ck_assert(ss[i] != NULL); + ck_assert(freesasa_structure_n(ss[i]) == 286*4); + freesasa_structure_free(ss[i]); + } + free(ss); + + fclose(pdb); + pdb = fopen(DATADIR "2jo4.pdb", "r"); + ss = freesasa_structure_array(pdb, &n, NULL, FREESASA_SEPARATE_MODELS | FREESASA_SEPARATE_CHAINS | + FREESASA_INCLUDE_HETATM | FREESASA_INCLUDE_HYDROGEN); + ck_assert(ss != NULL); + ck_assert(n == 10*4); + for (int i = 0; i < n; ++i) { + ck_assert(ss[i] != NULL); + ck_assert(freesasa_structure_n(ss[i]) == 286); + freesasa_structure_free(ss[i]); + } + free(ss); + + rewind(pdb); + freesasa_structure *s = freesasa_structure_from_pdb(pdb, NULL, FREESASA_INCLUDE_HETATM | + FREESASA_INCLUDE_HYDROGEN | + FREESASA_JOIN_MODELS); + ck_assert(s != NULL); + ck_assert(freesasa_structure_n(s) == 286*4*10); + freesasa_structure_free(s); + + fclose(pdb); + pdb = fopen(DATADIR "1ubq.pdb","r"); + ss = freesasa_structure_array(pdb, &n, NULL, FREESASA_SEPARATE_CHAINS); + + ck_assert(ss != NULL); + ck_assert(n == 1); + ck_assert(freesasa_structure_n(ss[0]) == 602); + freesasa_structure_free(ss[0]); + free(ss); + fclose(pdb); + freesasa_set_verbosity(FREESASA_V_NORMAL); + + pdb = fopen(DATADIR "err.config","r"); + freesasa_set_verbosity(FREESASA_V_SILENT); + ss = freesasa_structure_array(pdb, &n, NULL, FREESASA_SEPARATE_CHAINS); + freesasa_set_verbosity(FREESASA_V_NORMAL); + ck_assert(ss == NULL); +} +END_TEST + +START_TEST (test_get_chains) { + FILE *pdb = fopen(DATADIR "2jo4.pdb","r"); + freesasa_structure *s = freesasa_structure_from_pdb(pdb, NULL, 0); + int first, last; + ck_assert_int_eq(freesasa_structure_n(s), 4*129); + ck_assert_int_eq(freesasa_structure_n_chains(s), 4); + ck_assert_str_eq(freesasa_structure_chain_labels(s), "ABCD"); + ck_assert_int_eq(freesasa_structure_chain_atoms(s, 'A', &first, &last),FREESASA_SUCCESS); + ck_assert_int_eq(first, 0); + ck_assert_int_eq(last, 128); + ck_assert_int_eq(freesasa_structure_chain_atoms(s, 'B', &first, &last),FREESASA_SUCCESS); + ck_assert_int_eq(first, 129); + ck_assert_int_eq(last, 129*2-1); + ck_assert_int_eq(freesasa_structure_chain_atoms(s, 'C', &first, &last),FREESASA_SUCCESS); + ck_assert_int_eq(first, 129*2); + ck_assert_int_eq(last, 129*3-1); + ck_assert_int_eq(freesasa_structure_chain_atoms(s, 'D', &first, &last),FREESASA_SUCCESS); + ck_assert_int_eq(first, 129*3); + ck_assert_int_eq(last, 129*4-1); + + freesasa_structure *s2 = freesasa_structure_get_chains(s,""); + ck_assert(s2 == NULL); + s2 = freesasa_structure_get_chains(s,"X"); + ck_assert(s2 == NULL); + + s2 = freesasa_structure_get_chains(s,"A"); + ck_assert(freesasa_structure_n(s2) == 129); + ck_assert(freesasa_structure_atom_chain(s2,0) == 'A'); + ck_assert_str_eq(freesasa_structure_chain_labels(s2),"A"); + freesasa_structure_free(s2); + + s2 = freesasa_structure_get_chains(s,"D"); + ck_assert(freesasa_structure_n(s2) == 129); + ck_assert(freesasa_structure_atom_chain(s2,0) == 'D'); + ck_assert_str_eq(freesasa_structure_chain_labels(s2),"D"); + freesasa_structure_free(s2); + + s2 = freesasa_structure_get_chains(s,"AC"); + ck_assert(freesasa_structure_n(s2) == 2*129); + ck_assert(freesasa_structure_atom_chain(s2,0) == 'A'); + ck_assert(freesasa_structure_atom_chain(s2,129) == 'C'); + ck_assert_str_eq(freesasa_structure_chain_labels(s2),"AC"); + freesasa_structure_free(s2); + + s2 = freesasa_structure_get_chains(s,"E"); + ck_assert_ptr_eq(s2, NULL); + + s2 = freesasa_structure_get_chains(s,"AE"); + ck_assert_ptr_eq(s2, NULL); + + freesasa_structure_free(s); +} +END_TEST + +START_TEST (test_occupancy) +{ + FILE *pdb = fopen(DATADIR "1ubq.occ.pdb", "r"); + ck_assert_ptr_ne(pdb, NULL); + freesasa_structure *s = freesasa_structure_from_pdb(pdb, NULL, FREESASA_RADIUS_FROM_OCCUPANCY); + fclose(pdb); + ck_assert_ptr_ne(s, NULL); + const double *r = freesasa_structure_radius(s); + ck_assert_ptr_ne(r, NULL); + ck_assert(float_eq(r[0], 3.64, 1e-6)); + ck_assert(float_eq(r[1], 1.88, 1e-6)); + ck_assert(float_eq(r[2], 1.61, 1e-6)); + freesasa_structure_free(s); + +} +END_TEST + + +START_TEST (test_memerr) +{ + FILE *file = fopen(DATADIR "1ubq.pdb","r"); + void *ptr; + int n; + freesasa_set_verbosity(FREESASA_V_SILENT); + set_fail_after(1); + ptr = freesasa_structure_new(); + set_fail_after(0); + ck_assert_ptr_eq(ptr, NULL); + for (int i = 1; i < 100; ++i) { + rewind(file); + set_fail_after(i); + ptr = freesasa_structure_from_pdb(file, NULL, 0); + set_fail_after(0); + ck_assert_ptr_eq(ptr, NULL); + } + + file = fopen(DATADIR "2jo4.pdb", "r"); + for (int i = 1; i < 100; ++i) { + rewind(file); + set_fail_after(i); + ptr = freesasa_structure_array(file, &n, NULL, FREESASA_SEPARATE_MODELS); + set_fail_after(0); + ck_assert_ptr_eq(ptr,NULL); + + rewind(file); + set_fail_after(i); + ptr = freesasa_structure_array(file, &n, NULL, FREESASA_SEPARATE_MODELS | FREESASA_SEPARATE_CHAINS); + set_fail_after(0); + ck_assert_ptr_eq(ptr,NULL); + } + set_fail_after(0); + fclose(file); + freesasa_set_verbosity(FREESASA_V_NORMAL); +} +END_TEST + +Suite* structure_suite() { + // what goes in what Case is kind of arbitrary + Suite *s = suite_create("Structure"); + TCase *tc_core = tcase_create("Core"); + tcase_add_test(tc_core, test_structure_api); + tcase_add_test(tc_core, test_add_atom); + tcase_add_test(tc_core, test_memerr); + + TCase *tc_pdb = tcase_create("PDB"); + tcase_add_test(tc_pdb,test_pdb); + tcase_add_test(tc_pdb,test_hydrogen); + tcase_add_test(tc_pdb,test_hetatm); + tcase_add_test(tc_pdb,test_structure_array); + tcase_add_test(tc_pdb,test_get_chains); + tcase_add_test(tc_pdb,test_occupancy); + + TCase *tc_1ubq = tcase_create("1UBQ"); + tcase_add_checked_fixture(tc_1ubq,setup_1ubq,teardown_1ubq); + tcase_add_test(tc_1ubq,test_structure_1ubq); + + suite_add_tcase(s, tc_core); + suite_add_tcase(s, tc_pdb); + suite_add_tcase(s, tc_1ubq); + + return s; +} + diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_xml.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_xml.c new file mode 100644 index 0000000000000000000000000000000000000000..8de6c1a13ae697ee6aedede2abfac3144027fa44 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/test_xml.c @@ -0,0 +1,144 @@ +#define _GNU_SOURCE +#include +#include +#include +#include +#include +#include "tools.h" + +#define fail_counter(err) if (fail_after > 0) { ++n_fails; if (n_fails >= fail_after) return (err); } + +static int n_fails; +static int fail_after; + +static void +local_set_fail_after(int limit) +{ + if (limit < 0) limit = 0; + fail_after = limit; + n_fails = 0; +} + +// mock functions +xmlDocPtr xmlNewDoc(const xmlChar *a) +{ + fail_counter(NULL); + xmlDocPtr (*real_newdoc)(const xmlChar *) = dlsym(RTLD_NEXT, "xmlNewDoc"); + return real_newdoc(a); +} + +xmlNodePtr xmlNewNode(xmlNsPtr a, const xmlChar *b) +{ + fail_counter(NULL); + xmlNodePtr (*real_newnode)(xmlNsPtr, const xmlChar*) = dlsym(RTLD_NEXT, "xmlNewNode"); + return real_newnode(a, b); +} + + +xmlNsPtr xmlNewNs(xmlNodePtr a, const xmlChar *b, const xmlChar *c) +{ + fail_counter(NULL); + xmlNsPtr (*real_newns)(xmlNodePtr, const xmlChar*, const xmlChar*) = dlsym(RTLD_NEXT, "xmlNewNs"); + return real_newns(a,b,c); +} + +xmlBufferPtr xmlBufferCreate(void) +{ + fail_counter(NULL); + xmlBufferPtr (*real_bc)() = dlsym(RTLD_NEXT, "xmlBufferCreate"); + return real_bc(); +} + +xmlTextWriterPtr xmlNewTextWriterMemory(xmlBufferPtr a, int b) +{ + fail_counter(NULL); + xmlTextWriterPtr (*real_ntwm)(xmlBufferPtr, int) = dlsym(RTLD_NEXT, "xmlNewTextWriterMemory"); + return real_ntwm(a,b); +} + +xmlNodePtr xmlAddChild(xmlNodePtr a, xmlNodePtr b) { + fail_counter(NULL); + xmlNodePtr (*real_add)(xmlNodePtr, xmlNodePtr) = dlsym(RTLD_NEXT, "xmlAddChild"); + return real_add(a, b); +} + +xmlAttrPtr xmlNewProp(xmlNodePtr a, const xmlChar *b, const xmlChar *c) +{ + fail_counter(NULL); + xmlAttrPtr (*real_np)(xmlNodePtr, const xmlChar*, const xmlChar*) = dlsym(RTLD_NEXT, "xmlNewProp"); + return real_np(a, b, c); +} + +int +xmlTextWriterStartDocument(xmlTextWriterPtr a, const char *b, const char *c, const char *d) +{ + fail_counter(-1); + int (*real_twsd)(xmlTextWriterPtr, const char*, const char*, const char*) = + dlsym(RTLD_NEXT, "xmlTextWriterStartDocument"); + return real_twsd(a, b, c, d); +} + +int xmlTextWriterFlush(xmlTextWriterPtr a) { + fail_counter(-1); + int (*real_twf)(xmlTextWriterPtr) = dlsym(RTLD_NEXT, "xmlTextWriterFlush"); + return real_twf(a); +} + +int xmlNodeDump(xmlBufferPtr a, xmlDocPtr b, xmlNodePtr c, int d, int e) +{ + fail_counter(0); + int (*real_nd)(xmlBufferPtr, xmlDocPtr, xmlNodePtr, int, int) = + dlsym(RTLD_NEXT, "xmlNodeDump"); + return real_nd(a, b, c, d, e); +} + +int xmlTextWriterEndDocument(xmlTextWriterPtr a) { + fail_counter(-1); + int (*real_twed)(xmlTextWriterPtr) = dlsym(RTLD_NEXT, "xmlTextWriterEndDocument"); + return real_twed(a); +} + +START_TEST (test_libxmlerr) +{ + FILE *pdb = fopen(DATADIR "1ubq.pdb", "r"), *devnull = fopen("/dev/null", "w"); + freesasa_structure *ubq = + freesasa_structure_from_pdb(pdb, &freesasa_default_classifier, 0); + fclose(pdb); + freesasa_result *result = freesasa_calc_structure(ubq, NULL); + freesasa_node *tree = freesasa_tree_new(), *structure_node; + freesasa_selection *selection = freesasa_selection_new("ala, resn ala", ubq, result); + int ret; + freesasa_tree_add_result(tree, result, ubq, "test"); + structure_node = freesasa_node_children(freesasa_node_children(tree)); + freesasa_node_structure_add_selection(structure_node, selection); + + freesasa_set_verbosity(FREESASA_V_SILENT); + for (int i = 1; i < 100; ++i) { + local_set_fail_after(i); + ret = freesasa_write_xml(devnull, tree, FREESASA_OUTPUT_ATOM); + local_set_fail_after(0); + ck_assert_int_eq(ret, FREESASA_FAIL); + } + for (int i = 1; i < 35; ++i) { + local_set_fail_after(i); + ret = freesasa_write_xml(devnull, tree, FREESASA_OUTPUT_STRUCTURE); + local_set_fail_after(0); + ck_assert_int_eq(ret, FREESASA_FAIL); + } + freesasa_set_verbosity(FREESASA_V_NORMAL); + freesasa_node_free(tree); + freesasa_result_free(result); + freesasa_selection_free(selection); + freesasa_structure_free(ubq); +} +END_TEST + +Suite* xml_suite() { + Suite *s = suite_create("XML"); + TCase *tc_core = tcase_create("Core"); + tcase_add_test(tc_core, test_libxmlerr); + + suite_add_tcase(s, tc_core); + + return s; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/tools.c b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/tools.c new file mode 100644 index 0000000000000000000000000000000000000000..8a1147b3aaa43d4c023b34a37e344372832e3df7 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/tools.c @@ -0,0 +1,61 @@ +#define _GNU_SOURCE +#include +#include +#include +#include "tools.h" + +static int n_fails = 0; +static int fail_after = 0; + +void* +malloc(size_t s) +{ + if (fail_after > 0) { + ++n_fails; + if (n_fails >= fail_after) return NULL; + } + void *(*real_malloc)(size_t) = dlsym(RTLD_NEXT, "malloc"); + return real_malloc(s); +} + + +void* +realloc(void * ptr, size_t s) +{ + if (fail_after > 0) { + ++n_fails; + if (n_fails >= fail_after) + return NULL; + } + void *(*real_realloc)(void *, size_t) = dlsym(RTLD_NEXT, "realloc"); + return real_realloc(ptr, s); +} + +void* +strdup(const char *s) +{ + if (fail_after > 0) { + ++n_fails; + if (n_fails >= fail_after) { + return NULL; + } + } + void *(*real_strdup)(const char*) = dlsym(RTLD_NEXT, "strdup"); + return real_strdup(s); +} + +void +set_fail_after(int limit) { + if (limit < 0) limit = 0; + fail_after = limit; + n_fails = 0; +} + +int float_eq(double a, double b, double tolerance) +{ + if (fabs(a-b) < tolerance) return 1; + printf("floats not equal: a = %f, b = %f, diff = %f, tolerance = %f\n", + a, b, fabs(a-b), tolerance); + fflush(stdout); + return 0; +} diff --git a/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/tools.h b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/tools.h new file mode 100644 index 0000000000000000000000000000000000000000..5aaec629bd9475c30b6d38a30b3f13bdb982da26 --- /dev/null +++ b/aggrescan3d/aggrescan/data/freesasa-2.0.1/tests/tools.h @@ -0,0 +1,10 @@ +#ifndef TOOLS_H +#define TOOLS_H + +int +float_eq(double a, double b, double tolerance); + +void +set_fail_after(int freq); + +#endif diff --git a/aggrescan3d/aggrescan/data/matrices/aggrescan.mat b/aggrescan3d/aggrescan/data/matrices/aggrescan.mat new file mode 100644 index 0000000000000000000000000000000000000000..b36ab42505fd597f27a2ecdd8e57b704a6cb2d41 --- /dev/null +++ b/aggrescan3d/aggrescan/data/matrices/aggrescan.mat @@ -0,0 +1,21 @@ +I 1.9136 +F 1.8456 +V 1.6856 +L 1.4716 +Y 1.2506 +W 1.1286 +M 1.0016 +C 0.6956 +A 0.0556 +T -0.0674 +S -0.2024 +P -0.2424 +G -0.4434 +K -1.6164 +H -0.9414 +Q -1.1394 +R -1.7534 +N -1.2104 +E -1.7304 +D -1.7014 + diff --git a/aggrescan3d/aggrescan/data/paintit.py b/aggrescan3d/aggrescan/data/paintit.py new file mode 100755 index 0000000000000000000000000000000000000000..6cec85c5a6bf1ba6d98ed786597fdfd3881ff00d --- /dev/null +++ b/aggrescan3d/aggrescan/data/paintit.py @@ -0,0 +1,109 @@ +#!/usr/bin/env python + +import sys +import pymol +from pymol import cmd, stored, util + + +pymol_mode = sys.argv[1] +pdb_file = sys.argv[2] +output_file = sys.argv[3] + +try: + pdb_code = pdb_file.split('/')[1].split('.')[0] +except IndexError: + pdb_code = pdb_file.split('.')[0] + +if pymol_mode == "s": + pymol.pymol_argv = ['pymol','-qc'] # PyMol quiet launch without GUI + out_folder = sys.argv[4] + +fh = open(output_file, "r") +lines = fh.readlines() + +pymol.finish_launching() +cmd.load(pdb_file) +#cmd.remove("HET") +cmd.set_name(pdb_code, pdb_code+'_A3D') +cmd.hide("all") +cmd.show("surface", "all") +cmd.color("white", "all") + +#define the reds +cmd.set_color( "red1", [1, 0, 0 ] ) # most intense red +cmd.set_color( "red2", [1, 0.2, 0.2] ) +cmd.set_color( "red3", [1, 0.4, 0.4] ) +cmd.set_color( "red4", [1, 0.6, 0.6] ) +cmd.set_color( "red5", [1, 0.8, 0.8] ) # lightest red + +#define the blues +cmd.set_color( "blue1", [0, 0, 1] ) # most intense blue +cmd.set_color( "blue2", [0.2, 0.2, 1] ) +cmd.set_color( "blue3", [0.4, 0.4, 1] ) +cmd.set_color( "blue4", [0.6, 0.6, 1] ) +cmd.set_color( "blue5", [0.8, 0.8, 1] ) # lightest blue + +high_score=0 +high_res = -1500100900 +for line in lines[1:]: + if not (line == "\n" or line.startswith('#')): + line_params = line.strip().replace('//', '').split(" ") + score = float(line_params[3]) + + chain = line_params[0] + if chain == '-': + my_res = "resi " + line_params[1] + else: + my_res = "chain " + line_params[0] + " and resi " + line_params[1] + + if score > 0: # residues with a value above 0 will be colored red + if score < 0.5: + cmd.color("red4", my_res) + elif score < 1: + cmd.color("red3", my_res) + elif score < 1.5: + cmd.color("red2", my_res) + else: + cmd.color("red1", my_res) + if score > high_score: + high_score = score + high_res = my_res + elif score < -0.5: # residues with a value below -0.5 will be colored blue + if score > -1: + cmd.color("blue5", my_res) + elif score > -1.5: + cmd.color("blue4", my_res) + elif score > -2: + cmd.color("blue3", my_res) + elif score > -2.5: + cmd.color("blue2", my_res) + else: + cmd.color("blue1", my_res) + +# create an object for the high score hot spot of the protein +if high_res != -1500100900: + cmd.create("hot_spot", "("+high_res+",byres "+high_res+" around 5 and not HET \ + and not color white and not color blue1 and not color blue2 and not color blue3 \ + and not color blue4 and not color blue5)") + +stored.neighbours=[] +cmd.iterate("(hot_spot & n. ca)","stored.neighbours.append((resi,resn))") +cmd.reset() + + +# Save PyMol session +if pymol_mode == "s": + cmd.viewport("640","480") + cmd.origin() + cmd.set("field_of_view",30) + cmd.set("surface_quality", "1") + cmd.set("ray_trace_mode", "1") + cmd.bg_color("white") + cmd.set("antialias", "2") + for xx in range(1,19): + cmd.rotate("y",20) + cmd.ray("640","480") + cmd.png("mov%05d.png" %(xx)) + + + cmd.quit() diff --git a/aggrescan3d/aggrescan/data/repairPDB.txt b/aggrescan3d/aggrescan/data/repairPDB.txt new file mode 100644 index 0000000000000000000000000000000000000000..16fa8070a1f477ddfee2c6a4448bfa87082b32a3 --- /dev/null +++ b/aggrescan3d/aggrescan/data/repairPDB.txt @@ -0,0 +1,3 @@ +pdb=input.pdb +command=RepairPDB +water=-CRYSTAL diff --git a/aggrescan3d/aggrescan/data/rotabase.txt b/aggrescan3d/aggrescan/data/rotabase.txt new file mode 100755 index 0000000000000000000000000000000000000000..b445e7c76f6f3b4235ab2401a85ad72c1f0cb394 --- /dev/null +++ b/aggrescan3d/aggrescan/data/rotabase.txt @@ -0,0 +1,51218 @@ +******************************************** +*** *** +*** FoldX 3.0b4 (c) *** +*** *** +*** code by the FoldX consortium *** +*** *** +*** Jesper Borg, Frederic Rousseau *** +*** Joost Schymkowitz, Luis Serrano *** +*** and Francois Stricher *** +*** and any other of the 5! permutations *** +*** based on an original concept by *** +*** Raphael Guerois and Luis Serrano *** +******************************************** + + +BEGIN +ALA +binDef +-180 0 +-180 -170 -160 -150 -140 -130 -120 -110 -100 -90 -80 -70 -60 -50 -40 -30 -20 -10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 +-180 -170 -160 -150 -140 -130 -120 -110 -100 -90 -80 -70 -60 -50 -40 -30 -20 -10 0 10 20 30 40 50 60 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cmd.get_names("all") +cmd.color("red",cmd.get_names("all")[0]) +cmd.color("blue",cmd.get_names("all")[1]) +show cartoon +orient +set ray_opaque_background, off +set ray_trace_mode,0 +set antialias,2 +ray +cmd.png("superimposed.png") \ No newline at end of file diff --git a/aggrescan3d/aggrescan/dynamic_module.py b/aggrescan3d/aggrescan/dynamic_module.py new file mode 100644 index 0000000000000000000000000000000000000000..60042f960d161fe97f84cd5db0dc63667f2ae71a --- /dev/null +++ b/aggrescan3d/aggrescan/dynamic_module.py @@ -0,0 +1,219 @@ +# -*- coding: utf-8 -*- + +import os +import errno +import shutil +from . import logger +from os.path import join, abspath +from subprocess import Popen, PIPE +from glob import glob +from pkg_resources import resource_filename +import json +import tarfile +from .postProcessing import prepare_output +from .analysis import aggregation_analysis as analyze +from collections import OrderedDict + +_name = "CABS" + + +def run_cabs(config, pdb_input="input.pdb"): + """Takes an Aggrescan3D Job config dictionary and should never change it""" + real_work_dir = config["work_dir"] + os.chdir(real_work_dir) + real_cabs_dir = os.path.join(real_work_dir, "CABS_sim") + real_models_dir = os.path.join(real_cabs_dir, "output_pdbs") + try: + _makedir(real_cabs_dir) + _makedir("models") + _makedir("stats") + shutil.copyfile(pdb_input, os.path.join(real_cabs_dir, + pdb_input)) + except OSError: + raise logger.CabsError("Failed to prepare CABS directory at: %s" % real_cabs_dir) + + os.chdir(real_cabs_dir) + logger.info(module_name=_name, + msg="Running CABS flex simulation") + cabs_cmd = _prepare_command(pdb_input=pdb_input, cabs_dir=config["cabs_dir"], + cabs_config=config["cabs_config"], n_models=config["n_models"]) + logger.debug(module_name=_name, + msg="CABS ran with: %s" % " ".join(cabs_cmd)) + out, err = Popen(cabs_cmd, stdout=PIPE, stderr=PIPE).communicate() + if err: + with open(join(real_work_dir, "CABSerror"), 'w') as f: + f.write(err) + _cleanup_files(work_dir=real_work_dir, cabs_dir=real_cabs_dir, clean=False) + raise logger.CabsError("Please see CABSerror file within your work directory for more details", + err_file="CABSerror") + try: + _check_output(models_dir=real_models_dir, n_models=config["n_models"]) + except logger.CabsError: + shutil.move(join(real_cabs_dir, "CABS.log"), join(real_work_dir, "CABS.log")) + _cleanup_files(work_dir=real_work_dir, cabs_dir=real_cabs_dir, clean=False) + raise logger.CabsError("Please see CABS.log file within your work directory for more details", + err_file="CABS.log") + + shutil.copyfile(pdb_input, join("output_pdbs", pdb_input)) + os.chdir("output_pdbs") + models = glob("model*.pdb") + top = "" + max_avg = -100 + averages = {} + all_models_data = [] + for model in models: + model_path = abspath(model) + analyze(config=config, target=model_path, working_dir=real_models_dir, agg_work_dir=real_work_dir) + data, stats = prepare_output(work_dir=real_models_dir, final=False, + model_name=model.split(".")[0], scores_to_pdb=True, get_data=True) + all_models_data.append(data["All"]) + current_avg = stats["All"]["avg_value"] + averages[model] = current_avg + if current_avg > max_avg: + max_avg = stats["All"]["avg_value"] + top = model + shutil.move("A3D.csv", join(real_work_dir, "stats", model.split(".")[0] + ".csv")) + shutil.move(model, join(real_work_dir, "models", model)) + analyze(config=config, target=pdb_input, working_dir=real_models_dir, agg_work_dir=real_work_dir) + stats = prepare_output(work_dir=real_models_dir, final=False, + model_name=pdb_input.split(".")[0], scores_to_pdb=True, get_data=False) + current_avg = stats["All"]["avg_value"] + averages[pdb_input] = current_avg + if current_avg > max_avg: + top = pdb_input + + shutil.copyfile(pdb_input, "CABS_average.pdb") # Create a "fake" average model from input + with open("A3D.csv", 'r') as f: + a3d_file_backup = f.readlines() + + shutil.move("A3D.csv", join(real_work_dir, "stats", pdb_input.split(".")[0] + ".csv")) + shutil.move(pdb_input, join(real_work_dir, "models", pdb_input)) # Move the actual input out + + _create_avg_A3D(all_models_data, a3d_file_backup, real_models_dir) # Create a "fake" A3D file that has averages of all CABS models for each residue + stats = prepare_output(work_dir='', final=False, + model_name="CABS_average", scores_to_pdb=True, get_data=False) + shutil.move("CABS_average.pdb", join(real_work_dir, "models", "CABS_average.pdb")) + shutil.move("A3D.csv", join(real_work_dir, "stats", "CABS_average" + ".csv")) + averages["CABS_average.pdb"] = stats["All"]["avg_value"] + with open('averages', 'w') as avg: + json.dump(_sort_dict(my_dict=averages), avg) + + os.chdir(real_work_dir) + _cleanup_files(work_dir=real_work_dir, cabs_dir=real_cabs_dir, input_pdb=pdb_input, top=top, clean=True) + superimpose(first_model="input.pdb", second_model="folded.pdb") + + +def _create_avg_A3D(data, a3d_content, work_dir): + """Assuming the order is the same in data and a3d_content this should be the case as data is read from an A3D file""" + new_data = [0 for i in range(len(data[0]))] + for model in data: + for res_index in range(len(model)): + new_data[res_index] += model[res_index][1] + new_data = [i/len(data) for i in new_data] + with open(join(work_dir, "A3D.csv"), "w") as f: + counter = 0 + first = True + suma = 0 + for line in a3d_content: + if first is True: + f.write(line) + first = False + else: + parsed = line.split(",") + parsed[-1] = "%.4f\r\n" % new_data[counter] + newline = ",".join(parsed) + suma += new_data[counter] + f.write(newline) + counter += 1 + + +def superimpose(first_model, second_model): + try: + pymol_cmd = ["pymol", "-cq", resource_filename("aggrescan", join("data", "superimpose.pml")), "--", first_model, second_model] + out, err = Popen(pymol_cmd, stdout=PIPE, stderr=PIPE).communicate() + if err: + logger.warning(module_name="Pymol", + msg="Pymol reports an error: %s" % err) + shutil.move("superimposed.png", "CABSflex_supe.png") + except OSError: + logger.warning(module_name=_name, + msg="Pymol failed to launch (most likely not present on the system)." + "Couldn't create a superimposed picture of CABS input and output ") + except (shutil.Error, IOError): + logger.critical(module_name="Pymol", + msg="Pymol failed to create a superimposed image for input and " + "most aggregation prone CABS model") + + +def _prepare_command(pdb_input="input.pdb", cabs_dir=".", cabs_config='', n_models=12): + """Prepare CABS settings according to user input""" + cabs_cmd = [] + if cabs_dir: + cabs_cmd.extend(["python", cabs_dir, "flex"]) + else: + cabs_cmd.append("CABSflex") + if cabs_config: + cabs_cmd.extend(["-c", cabs_config]) + else: + cabs_cmd.extend(["--image-file-format", "png", "-v", "4"]) + cabs_cmd.extend(["--input", pdb_input, "--clustering-medoids", str(n_models), "--aa-rebuild", "--log"]) + return cabs_cmd + + +def _cleanup_files(work_dir="", cabs_dir="", input_pdb="", top="", clean=True): + """If clean some files will be saved, else only remove all created files""" + if clean: + shutil.move(join(cabs_dir, "plots", "RMSF_seq.png"), join(work_dir, "CABSflex_rmsf.png")) + shutil.move(join(cabs_dir, "plots", "RMSF.csv"), join(work_dir, "CABSflex_rmsf.csv")) + shutil.copyfile(join(work_dir, "models", top.strip()), join(work_dir, "folded.pdb")) + shutil.copyfile(join(cabs_dir, "output_pdbs", "averages"), "averages") + + if logger.get_log_level() >= 2 and clean: + logger.log_file(module_name="CABS", + msg="Saving top CABS models as %s" % "models.tar.gz") + with tarfile.open(join(work_dir, "models.tar.gz"), "w:gz") as tar: + tar.add(join(work_dir, "models"), arcname=os.path.sep) + logger.log_file(module_name="CABS", + msg="Saving Aggrescan3D statistics for all CABS models as %s" % "stats.tar.gz") + with tarfile.open(join(work_dir, "stats.tar.gz"), "w:gz") as tar: + tar.add(join(work_dir, "stats"), arcname=os.path.sep) + + shutil.rmtree(join(work_dir, "stats"), ignore_errors=True) + shutil.rmtree(join(work_dir, "models"), ignore_errors=True) + _del_cabs_dir(cabs_dir=cabs_dir) + + +def _del_cabs_dir(cabs_dir="CABS_sim"): + shutil.rmtree(cabs_dir, ignore_errors=True) + + +def _check_output(models_dir, n_models): + """Check if all the required files were created""" + _file_list = ["CABS.log"] + _file_list.extend([join(models_dir, "model_%s.pdb" % str(i)) for i in range(n_models)]) + _file_list.append(join("plots", "RMSF_seq*")) + _file_list.append(join("plots", "RMSF*")) + for filename in _file_list: + if not glob(filename): + logger.critical(module_name="CABS", + msg="File %s which CABS should have generated was not found." % filename) + raise logger.CabsError + + +def _sort_dict(my_dict): + """Return a reverse-sorted by value, OrderedDict of a regular dictionary with number values""" + new_dict = OrderedDict() + for key, value in sorted(iter(my_dict.items()), key=lambda k_v: (k_v[1], k_v[0]), reverse=True): + new_dict[key] = value + return new_dict + + +def _makedir(path): + """Ignore error if path exists""" + try: + os.makedirs(path) + except OSError as e: + if e.errno == errno.EEXIST and os.path.isdir(path): + pass + else: + raise diff --git a/aggrescan3d/aggrescan/foldx_module.py b/aggrescan3d/aggrescan/foldx_module.py new file mode 100644 index 0000000000000000000000000000000000000000..c285e1f6ee9222de782e349123e7b569cae71730 --- /dev/null +++ b/aggrescan3d/aggrescan/foldx_module.py @@ -0,0 +1,115 @@ +# -*- coding: utf-8 -*- + +import os +import shutil +from . import logger +from subprocess import PIPE, Popen +from os.path import join, isfile +import platform + + +_name = "FoldX" +if platform.system() == "Windows": + _bin_name = "foldx.exe" +else: + _bin_name = "foldx" +# TODO maybe exploit the new foldx options for a cleaner pipeline of the pdb files etc + + +class FoldxWrap: + """ + Expects a path to folder with FoldX binary and rotabase.txt files and a script dir with repairPDB.txt file + If the file is not present in scripts dir, the class will attempt to create it + This class can be used to run energy minimization and mutant creation with foldx + """ + def __init__(self, foldx_dir="", work_dir="", skip_minimization=False, ph=None): + self.bin_dir = foldx_dir + self.agg_work_dir = work_dir + self.skip = skip_minimization + self.ph = ph if ph else 7.0 + self.repair_cmd = [ + "--pdb", "input.pdb", + "--command", "RepairPDB", + "--water", "-CRYSTAL", + "--pH", "%.2f" % self.ph] + self.build_mutant_cmd = [ + "--pdb", "input_Repair.pdb", + "--command", "BuildModel", + "--mutant-file", "individual_list.txt", + "--pH", "%.2f" % self.ph] + try: + self._check_files() + except logger.FoldXError: + raise + + def minimize_energy(self, working_dir="", cleanup=True, skip_min=False): + try: + os.chdir(working_dir) + except OSError: + raise logger.FoldXError("FoldX run in a non-existing directory %s" % working_dir) + if not isfile(join(working_dir, "input.pdb")): + raise logger.FoldXError("input.pdb file not present if FoldX working directory %s" % working_dir) + if not isfile(join(working_dir, "rotabase.txt")): + # In case of multiple minimizations te code below could raise a same file error + try: + os.symlink(join(self.bin_dir, "rotabase.txt"), join(working_dir, "rotabase.txt")) + except (OSError, AttributeError): # Windows will not necessarily allow symlink creation + shutil.copyfile(join(self.bin_dir, "rotabase.txt"), join(working_dir, "rotabase.txt")) + fold_cmd = [join(self.bin_dir, _bin_name)] + self.repair_cmd + if not skip_min: + self._run_foldx(cmd=fold_cmd, msg="Starting FoldX energy minimalization", outfile="finalRepair.out") + else: + # since the job is ran on output from parent this "input" should be the output of the parent process + shutil.move("input.pdb", "input_Repair.pdb") # Pretend it was ran + if cleanup: + try: + shutil.move("input_Repair.fxout", "RepairPDB.fxout") + shutil.move("input_Repair.pdb", "folded.pdb") + except IOError: + raise logger.FoldXError("FoldX didn't produce expected repair files. " + "Can't continue without it. This is unexpected and could indicate FoldX issues.") + + def build_mutant(self, working_dir="", mutation_list=""): + os.chdir(working_dir) + logger.to_file(filename="individual_list.txt", content=mutation_list) + self.minimize_energy(working_dir=working_dir, cleanup=False, skip_min=self.skip) + _cmd = [join(self.bin_dir, _bin_name)] + self.build_mutant_cmd + self._run_foldx(cmd=_cmd, msg="Building mutant model", outfile="buildMutant.out") + try: + shutil.move("input_Repair_1.pdb", "input.pdb") + except IOError: + raise logger.FoldXError("FoldX didn't produce expected mutant file. " + "Can't continue without it. This is unexpected and could indicate FoldX issues.") + self._cleanup() + + @staticmethod + def _run_foldx(cmd, msg='', outfile=''): + """Assumes the directory it's run from contains """ + logger.info(module_name="FoldX", msg=msg) + logger.debug(module_name="FoldX", msg="Starting FoldX with %s" % " ".join(cmd)) + out, err = Popen(cmd, stdout=PIPE, stderr=PIPE).communicate() + if err: + logger.warning(module_name="FoldX", msg=err) + logger.to_file(filename=outfile, content=out, allow_err=False) + +# TODO proper cleanup handling this is a mess + is this even necessary? + def _cleanup(self): + with open("Dif_input_Repair.fxout", 'r') as enelog: + d = enelog.readlines()[-1] + d = d.split()[1] + " kcal/mol" + logger.to_file(filename=join(self.agg_work_dir, "MutantEnergyDiff"), content=d) + + try: + os.mkdir(join(self.agg_work_dir, "foldxOutput")) + except OSError: + logger.log_file(module_name=_name, msg="Couldn't create foldxOutput folder (probably already exists)") + shutil.move("Raw_input_Repair.fxout", + join(self.agg_work_dir, "foldxOutput/Stability_RepairPDB_input.fxout")) + shutil.move("Dif_input_Repair.fxout", + join(self.agg_work_dir, "foldxOutput/Dif_BuildModel_RepairPDB_input.fxout")) + + def _check_files(self): + if not isfile(join(self.bin_dir,"rotabase.txt")) or not isfile(join(self.bin_dir,_bin_name)): + raise logger.FoldXError("Provided FoldX directory (%s) misses either %s or %s " % + (self.bin_dir, "rotabase.txt", _bin_name) + + "files which are required for the program to run.") diff --git a/aggrescan3d/aggrescan/logger.py b/aggrescan3d/aggrescan/logger.py new file mode 100644 index 0000000000000000000000000000000000000000..5259a5905b1301e650c2facdb4d012518177385e --- /dev/null +++ b/aggrescan3d/aggrescan/logger.py @@ -0,0 +1,279 @@ +# -*- coding: utf-8 -*- + +import os +import sys +from time import time, strftime, gmtime +import textwrap +import platform + +_name = "Logger" + +colors = { + "blue": '\033[94m', + "yellow": '\033[93m', + 'green': '\033[92m', + 'red': '\033[91m', + 'light_blue': '\033[96m', + 'purple': '\033[95m', + 'end': '\033[0m', +} + +log_levels = { + 0: "[CRITICAL]", + 1: "[WARNING]", + 2: "[INFO]", + 3: "[OUT FILES]", + 4: "[DEBUG]" +} + +color_prefix = { + 0: colors["red"] + "[CRITICAL]" + colors["end"], + 1: colors["yellow"] + "[WARNING]" + colors["end"], + 2: colors["blue"] + "[INFO]" + colors["end"], + 3: colors["purple"] + "[OUT FILES]" + colors["end"], + 4: colors["green"] + "[DEBUG]" + colors["end"], +} + +_init_time = time() +_log_level = 2 +_color = True +_stream = sys.stderr +_line_format = '%-20s %-19s%-75s %s\n' +_first_line_format = '%-20s %-19s%-75s \n' +_middle_line_format = '%-22s%-75s \n' +_last_line_format = '%-22s%-75s %s\n' +_line_break = 76 +_remote = False +_prefix = color_prefix +_work_dir = "" + + +def setup(log_level=2, remote=False, work_dir=''): + global _log_level, _color, _stream, _remote, _line_break, _prefix, _work_dir + global _line_format, _middle_line_format, _first_line_format, _last_line_format + _log_level = log_level + _remote = remote + _work_dir = work_dir + if _remote or not sys.stderr.isatty(): + _color = False + _line_format = '%-12s %-10s%-75s %s\n' + _first_line_format = '%-12s %-10s%-75s \n' + _middle_line_format = '%-22s %-75s \n' + _last_line_format = '%-22s %-75s %s\n' + _prefix = log_levels + if _remote: + _log_path = os.path.join(work_dir, "Aggrescan.log") + try: + _stream = open(_log_path, 'a+') + except IOError: + try: + os.makedirs(work_dir) + _stream = open(_log_path, 'a+') + except OSError: + warning(module_name=_name, + msg="Could not open a log file at %s. Writing to standard error instead." % _log_path) + else: + _stream.close() + _stream = _log_path + else: + _stream.close() + _stream = _log_path + if platform.system() == "Windows": + _color = False # Windows doesn't support this way of coloring its logs in the command line + _prefix = log_levels + info(_name, 'Verbosity set to: ' + str(log_level) + " - " + log_levels[log_level]) + + +def log_files(): + """ + :return: True if verbosity is high enough to save extra output (LOG FILE level) + """ + return _log_level >= 3 + + +def get_log_level(): + return _log_level + + +def coloring(color_name="light_blue", msg=""): + if _color: + return colors[color_name] + msg + colors["end"] + return msg + + +def log(module_name="MISC", msg="Processing ", l_level=2, out=None): + if out is None: + # This is not great but should use stderr if there's a problem with log file, hopefully no race happens + # This whole thing is attempting to force the log to really flush its data in real time + try: + out = open(_stream, 'a+') + except TypeError: # This should mean _stream is actually stderr + out = _stream + if l_level <= _log_level: + t = gmtime(time() - _init_time) + if len(msg) < _line_break: + msg = _line_format % ( + _prefix[l_level], coloring(msg=module_name + ":", color_name='light_blue'), + msg, strftime('(%H:%M:%S)', t) + ) + out.write(msg) + out.flush() + else: + lines = textwrap.wrap(msg, width=_line_break-1) + first_line = _first_line_format % ( + _prefix[l_level], coloring(msg=module_name + ":", color_name='light_blue'), lines[0] + ) + out.write(first_line) + for lineNumber in range(1, len(lines) - 1): + line = _middle_line_format % (" ", lines[lineNumber]) + out.write(line) + final_line = _last_line_format % (" ", lines[-1], strftime('(%H:%M:%S)', t)) + out.write(final_line) + out.flush() + + if out is not sys.stderr: + out.close() + + +def critical(module_name="_name", msg=""): + log(module_name=module_name, msg=msg, l_level=0) + + +def warning(module_name="_name", msg=""): + log(module_name=module_name, msg=msg, l_level=1) + + +def info(module_name="_name", msg=""): + log(module_name=module_name, msg=msg, l_level=2) + + +def log_file(module_name="_name", msg=""): + log(module_name=module_name, msg=msg, l_level=3) + + +def debug(module_name="_name", msg=""): + log(module_name=module_name, msg=msg, l_level=4) + + +def to_file(filename='', content='', msg='', allow_err=True, traceback=True): + """ + + :param filename: path for the file to be saved + :param content: a string to be saved (be careful not to pass a string that is too long + :param msg: optional: a message to be logged + :param allow_err: if True a warning will be logged on OSError, if False program exit call will be made + :param traceback: if True an Exception will be raised on exit call + :return: + """ + if filename and content: + try: + if os.path.isfile(filename): + log_file(module_name=_name, msg="Overwriting %s" % filename) + try: + content = content.decode() + except (UnicodeDecodeError, AttributeError): + pass + with open(filename, 'w') as f: + f.write(content) + except IOError: + if allow_err: + warning(module_name=_name, msg="IOError while writing to: %s" % filename) + else: + exit_program(module_name=_name, msg="IOError while writing to: %s" % filename, traceback=traceback) + if msg: + log_file(module_name=_name, msg=msg) + + +def exit_program(module_name=_name, msg="Shutting down", traceback=None, exc=None): + """ + Exits the program, depending on options might do it quietly, raise, or print traceback + :param module_name: string with the calling module's name + :param msg: string, message to be printed when the program exits + :param traceback: str, if log level is high traceback will be printed + :param exc: a specific exception passed by the caller + :return: None + """ + + if exc: + _msg = '%s: %s' % (msg, exc.message) + else: + _msg = msg + critical(module_name=module_name, msg=_msg) + if _log_level > 3 and traceback: + _stream.write(traceback) + sys.exit(1) + + +def record_exception(trace_stack): + global _work_dir + with open(os.path.join(_work_dir, "Aggrescan.error"), 'w') as f: + file_header = "Aggrescan encountered an error and it wasn't one we were expecting. \n" \ + "Please see the the following Traceback, perhaps it will be helpfull in understanding what happened.\n" \ + "We would be grateful if you reported the incident to one of the authors so we can correct the error.\n" + f.write(file_header) + f.write(trace_stack) + + +class AggrescanError(Exception): + """Generic class for Aggrescan Exceptions that should be handled or otherwise logged + The subclasses are meant to do most of the work, so this is obviously work in progress + and hopefully subclasses will do more in the future""" + def __init__(self, *args, **kwargs): + self.module_name = "" + self.log_if_remote = "" + self.work_dir_error = "" + self.error_msg = "" + self.err_file = "" + if "module_name" in kwargs: + self.module_name = kwargs["module_name"] + if "err_file" in kwargs: # Prevents the error log from being created - since the error is path/dir related + self.err_file = kwargs["err_file"] + if "work_dir_error" in kwargs: + self.work_dir_error = True + self.logger_msg = self.module_name + " encountered an error" + if args: + self.error_msg = args[0] + Exception.__init__(self, *args) + # This function and err_file serve a somewhat convoluted function - they split what is the message + # to be displayed on screen and the one that would be logged in a file into two separate places using a proxy - + # extra error file + + def generate_error_file(self): + global _work_dir + if not self.work_dir_error: + out_file = os.path.join(_work_dir, "Aggrescan.error") + file_header = "One of Aggrescan3D modules (%s) encountered an error. \n" % self.module_name + with open(out_file, 'a+') as f: + if self.err_file: + f.write(file_header) + with open(os.path.join(_work_dir, self.err_file), 'r') as err_file: + f.write(err_file.read()) + else: + f.write(file_header) + f.write(self.error_msg) + + +class FoldXError(AggrescanError): + def __init__(self, *args, **kwargs): + _module_name = "FoldX" + AggrescanError.__init__(self, *args, module_name=_module_name, **kwargs) + + +class CabsError(AggrescanError): + def __init__(self, *args, **kwargs): + _module_name = "CABS" + AggrescanError.__init__(self, *args, module_name=_module_name, **kwargs) + + +class ASAError(AggrescanError): + def __init__(self, program_name, filename): + _module_name = "ASA" + msg = "Aggrescan encountered an error while performing accessibility calculations with %s. " \ + "See the details in the Aggrescan.error file in your working directory." % program_name + AggrescanError.__init__(self, msg, module_name=_module_name, err_file=filename) + + +class InputError(AggrescanError): + def __init__(self, *args): + _module_name = "OptParser" + AggrescanError.__init__(self, *args, module_name=_module_name) diff --git a/aggrescan3d/aggrescan/newRunJob.py b/aggrescan3d/aggrescan/newRunJob.py new file mode 100644 index 0000000000000000000000000000000000000000..a4e8eaafa072c72b453ac3e5d8037206a4605121 --- /dev/null +++ b/aggrescan3d/aggrescan/newRunJob.py @@ -0,0 +1,257 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +import os +import shutil +import json +from pkg_resources import resource_filename +from subprocess import Popen, PIPE +from os.path import exists, isdir, join, isfile +from . import logger +from . import pdb +from .postProcessing import prepare_output +from .analysis import aggregation_analysis as analyze +from .dynamic_module import run_cabs +from .foldx_module import FoldxWrap as fold +from glob import glob +from .optparser import save_config_file +from .auto_mutation import run_auto_mutation + +__all__ = ["Job"] +_name = "runJob" + + +''' +Note to future self: +The Job atributes are kinda global variables here they + +Pdb files fate during simulation is as follows: +original_input.pdb is kept during all the simulation and then renamed as input.pdb +input.pdb is the foldx result at each simulation stage, and is the "current" file +folded.pdb is a product of calculations usually soon renamed to input.pdb +output.pdb is the final product of the simulation +Whole thing is a mess mostly due to how foldx works (which has now improved but this program is still behind on it) +''' + + +class Job: + def __init__(self, config): + for argName, argValue in list(config.items()): + setattr(self, argName, argValue) + logger.debug(module_name=_name, msg="Setting %s to %s" % (argName, argValue)) + self.config = config + if exists(self.work_dir): + if not isdir(self.work_dir): + raise logger.AggrescanError('Selected working directory: %s already exists and is not a directory. ' + 'Quitting.' % self.work_dir, + module_name=_name, + work_dir_error=True) + if self.overwrite and isfile(join(self.work_dir, "output.pdb")): + raise logger.AggrescanError("The --overwrite options was seen. " + "\nStopping the program to avoid overwriting files " + "(workdir exists and contains output.pdb).", + module_name=_name, + work_dir_error=True) + else: + logger.warning(module_name=_name, + msg='Working directory already exists (possibly overwriting previous results -ow ' + 'to prevent this behavior)') + else: + try: + os.makedirs(self.work_dir) + except OSError: + raise logger.AggrescanError("Could not create working directory at %s" % self.work_dir, + module_name=_name, + work_dir_error=True) + try: + os.mkdir(self.tmp_dir) + except OSError: + pass + if self.foldx: + self.foldx_handler = fold(foldx_dir=self.foldx, work_dir=self.work_dir, + skip_minimization=self.subprocess, ph=self.ph) + save_config_file(config=config, work_dir=self.work_dir) + + def run_job(self): + logger.info(module_name=_name, msg='Starting aggrescan3d job on: %s with %s chain(s) selected' % + (self.protein, self.chain or "all")) + logger.info(module_name=_name, msg="Creating pdb object from: %s" % self.protein) + pdbObj = pdb.Pdb(self.protein, output=join(self.work_dir, 'input.pdb'), chain=self.chain) + pdbObj.validate() + pdbObj.savePdbFile(path=join(self.work_dir, "original_input.pdb")) + pdbObj.savePdbFile(path=join(self.tmp_dir, "input.pdb")) + if self.mutate: + if self.foldx: + mutation = self.find_mutations(pdb_obj=pdbObj) + self.foldx_handler.build_mutant(working_dir=self.tmp_dir, mutation_list=mutation) + else: + raise logger.AggrescanError("FoldX required for mutation analysis. To run aggrescan on a mutant without" + " FoldX provide a mutant pdb file and run Aggrescan3D on it.", + module_name=_name) + + if self.foldx: + self.foldx_handler.minimize_energy(working_dir=self.tmp_dir) + else: + logger.info(module_name=_name, + msg="FoldX not utilized. Treating input pdb file as it was already optimized.") + pdbObj.savePdbFile(path=join(self.tmp_dir, "folded.pdb")) + + if self.dynamic: + os.chdir(self.work_dir) + shutil.move(join(self.tmp_dir, "folded.pdb"), "input.pdb") + run_cabs(config=self.config) + shutil.move(join(self.work_dir, "folded.pdb"), join(self.tmp_dir, "folded.pdb")) + analyze(config=self.config, target="folded.pdb", working_dir=self.tmp_dir, agg_work_dir=self.work_dir) + if self.movie: + self.create_movie() + self.post_processing(work_dir=self.tmp_dir, final=True, model_name="folded") + self.cleanup() + if self.auto_mutation: + self.check_auto_mut(pdb_obj=pdbObj) # This will also modify the auto_mutation excluded part slightly + run_auto_mutation(work_dir=self.work_dir, options=self.auto_mutation, + foldx_loc=self.foldx, distance=self.distance, ph=self.ph) + + def post_processing(self, work_dir="", final=True, model_name="folded"): # TODO remove this function? + prepare_output(work_dir=work_dir, final=final, model_name=model_name) + + def find_mutations(self, pdb_obj=None): + chain_numbering = pdb_obj.getChainIdxResname() + t = json.loads(chain_numbering) + to_mutate = [] + for row in self.mutate: + oi = str(row['idx']) + on = str(row['oldres']) + nn = str(row['newres']) + ch = str(row['chain']) + found = False + try: + for r in t[ch]: + if r['resname'] == on and r['chain'] == ch \ + and r['residx'] == oi: + to_mutate.append(on + ch + oi + nn) + found = True + break + except KeyError: + logger.warning(module_name=_name, msg="Mutation %s likely tried to mutate a chain " + "that doesn't exist." % json.dumps(row)) + logger.info(module_name=_name, msg="Available chains: %s" % list(t.keys())) + + if not found: + logger.warning(module_name=_name, msg="Could not find the requested mutation: %s" % json.dumps(row)) + if len(to_mutate) == 0: + raise logger.AggrescanError("Mutations table provided but its parsing failed. " + "Most likely all the provided mutations were incorrect " + "(referring to non existing residues, numbering errors, etc.)", + module_name=_name) + mutation = ",".join(to_mutate).strip() + ";" + logger.debug(module_name=_name, msg="Mutation list: %s" % mutation) + return mutation + + def check_auto_mut(self, pdb_obj=None): + print(self.auto_mutation) + if len(self.auto_mutation) > 2: + chain_numbering = pdb_obj.getChainIdxResname() + t = json.loads(chain_numbering) + counted = 0 + for row in self.auto_mutation[2]: + oi = str(row['idx']) + ch = str(row['chain']) + found = False + try: + for r in t[ch]: + if r['chain'] == ch \ + and r['residx'] == oi: + found = True + counted += 1 + break + except KeyError: + logger.warning(module_name="Auto_mut", msg="Attempted to exclude a residue that probably" + "doesn't exist. (%s)" % json.dumps(row)) + logger.info(module_name="Auto_mut", msg="Available chains: %s" % list(t.keys())) + + if not found: + logger.warning(module_name="Auto_mut", msg="Couldn't find the residue number %s in chain %s to exclude from " + "auto mutation" % (oi, ch)) + if counted == 0: + logger.critical(msg="Residues to exclude from automated mutations provided but none " + "could be found in the pdb file.", + module_name="Auto_mut") + # Parse it into "mutation syntax" for easier comparisons later on + self.auto_mutation = list(self.auto_mutation) + self.auto_mutation[2] = [i['idx'] + i["chain"] for i in self.auto_mutation[2]] + + def cleanup(self): + """Move output from the temporary directory to work directory before the former is deleted""" + os.chdir(self.tmp_dir) + shutil.move(join(self.tmp_dir, "A3D.csv"), join(self.work_dir, "A3D.csv")) + shutil.move(join(self.tmp_dir, "output.pdb"), join(self.work_dir, "output.pdb")) + shutil.move(join(self.tmp_dir, "folded_stats"), join(self.work_dir, "A3D_summary.json")) + shutil.move(join(self.work_dir, "original_input.pdb"), join(self.work_dir, "input.pdb")) + extensions = [".svg", ".png"] + for ext in extensions: + for f in glob("*%s" % ext): + shutil.move(f, join(self.work_dir, f)) + + def create_movie(self): + """ + First uses paintit.py to create movie frame png, then run avconv to create a movie + This is a legacy function while it should work it's no longer really relevant or updated/tested + """ + os.chdir(self.tmp_dir) + pymCmd = "pymol -qc %s -- s input.pdb input_output ." % resource_filename("aggrescan", join("data", "paintit.py")) + logger.debug(module_name="pyMol", msg="Pymol ran with: %s" % pymCmd) + + try: + out,err = Popen(pymCmd,stdout=PIPE,stderr=PIPE,shell=True).communicate() + if err: + logger.critical(module_name="pyMol", + msg="Pymol encountered an error: %s Movie creation failed." % err.strip("\n")) + return + except OSError as e: + logger.debug(module_name="pyMol", msg="Exception caught: %s" % e) + logger.critical(module_name="pyMol", msg="OSError while launching pymol. Perhaps it's not installed?") + return + + self.movie = self.movie.strip() + if self.movie == "mp4": + av_cmd = 'avconv -r 8 -i mov%05d.png -vcodec libx264 -pix_fmt yuv420p -profile:v baseline ' \ + '-preset slower -crf 18 -vf "scale=trunc(in_w/2)*2:trunc(in_h/2)*2" clip.mp4' + logger.info(module_name="Movie",msg="Creting movie with %s format" % self.movie) + elif self.movie == "webm": + av_cmd = 'avconv -r 8 -i mov%05d.png -c:v libvpx -c:a libvorbis -pix_fmt yuv420p ' \ + '-b:v 2M -crf 5 -vf "scale=trunc(in_w/2)*2:trunc(in_h/2)*2" clip.webm' + logger.info(module_name="Movie",msg="Creting movie with %s format" % self.movie) + else: + logger.warning(module_name="Movie",msg="Wrong movie format specified: %s Using webm instead." % self.movie) + av_cmd = 'avconv -r 8 -i mov%05d.png -c:v libvpx -c:a libvorbis -pix_fmt yuv420p ' \ + '-b:v 2M -crf 5 -vf "scale=trunc(in_w/2)*2:trunc(in_h/2)*2" clip.webm' + self.movie = "webm" + + try: + logger.debug(module_name="Avconv", msg="Avconv ran with: %s" % av_cmd) + out, err = Popen(av_cmd,stdout=PIPE, stderr=PIPE, shell=True).communicate() + if err: + logger.debug(module_name="Avconv", + msg="Avconv output: %s" % err.strip("\n")) + if self.movie == "mp4": + shutil.move("clip.mp4", join(self.work_dir,"clip.mp4")) + else: + shutil.move("clip.webm", join(self.work_dir,"clip.webm")) + + except OSError as e: + logger.critical(module_name="Avconv", msg="OSError while launching avconv. Perhaps it's not installed?") + logger.debug(module_name="Avconv", msg="Exception caught: %s" % e) + + except IOError as e2: + logger.critical(module_name="Avconv", msg="Couldn't move the clip to working directory. " + "Movie creation likely failed") + logger.debug(module_name="Avconv", msg="Exception caught: %s" % e2) + + finally: + file_list = os.listdir(self.tmp_dir) + for f in file_list: + if ".png" in f: + os.remove(f) + + def get_tempdir(self): + return self.tmp_dir diff --git a/aggrescan3d/aggrescan/optparser.py b/aggrescan3d/aggrescan/optparser.py new file mode 100644 index 0000000000000000000000000000000000000000..883a3ae28c0d8a0766ded2b34add3540cb14c404 --- /dev/null +++ b/aggrescan3d/aggrescan/optparser.py @@ -0,0 +1,457 @@ +# -*- coding: utf-8 -*- + +"""Module that handles argument parsing and stores default program options""" +import argparse +from os import getcwd +from os.path import abspath, join, isfile +import json +import re +from . import logger +from pkg_resources import resource_filename + + +_name = "AggParser" + +_shorts = { + 'i': 'protein', + 'm': 'mutate', + 'd': 'dynamic', + 'D': 'distance', + 'w': 'work_dir', + 'O': 'overwrite', + 'v': 'verbose', + 'C': 'chain', + 'f': 'foldx', + 'M': 'movie', + 'n': 'naccess', + 'o': 'output', + 'r': 'remote', + 'cabs': "cabs_dir", + 'cabs_config': 'cabs_config', + 'n_models': 'n_models', + 'am': 'auto_mutation', + 'ph': 'ph' +} + + +class ExtendAction(argparse.Action): + def __call__(self, parser, namespace, values, option_string=None): + items = getattr(namespace, self.dest) or [] + items.extend(values) + setattr(namespace, self.dest, items) + + +def ph_range(ph): + try: + ph_value = float(ph) + except ValueError: + raise argparse.ArgumentTypeError("pH should be provided as a non-zero number value") + if ph_value <= 0 or ph_value > 14: + raise argparse.ArgumentTypeError("pH should be take values between (0,14]") + else: + return ph_value + + +def parse(options): + parser = get_parser_object() + read = parser.parse_args(options) + data, mut = [], [] + if read.config_file: + data, mut = parse_config_file(read.config_file) + data.extend(options) + read = parser.parse_args(data) + auto_mutation = _parse_auto_mut(read.auto_mutation) + + # This is a safety measure in case a path is changed inside the program and the relative would be no longer valid + cabs_config, foldx, naccess = '', '', '' + if read.cabs_config: + cabs_config = abspath(read.cabs_config) + if read.foldx != "argument_not_used" and read.foldx is not None: # Prevent assiging a path to not-used argument + read.foldx = abspath(read.foldx) + if read.naccess: + naccess = abspath(read.naccess) + foldx = _handle_foldx(read.foldx) + work_dir = abspath(read.work_dir) + tmp_dir = join(work_dir, "tmp") + new_mut = _parse_mut(read.mutate) + if new_mut: + mut.extend(new_mut) + # Catch some of the unwanted option combinations here. + if new_mut and auto_mutation: + raise logger.InputError("Both manual and automated mutations selected. Please select just one of those as they are exclusive.") + if auto_mutation and read.dynamic: + raise logger.InputError("Automated mutations are not (yet?) supported with dynamic mode.") + if auto_mutation and not foldx: + raise logger.InputError("Automated mutations require FoldX to work. Please specify a path with -f.") + + options = { + 'protein': read.protein, + 'dynamic': read.dynamic, + 'mutate': mut, + 'distance': read.distance, + 'work_dir': work_dir, + 'overwrite': read.overwrite, + 'verbose': read.verbose, + 'chain': read.chain, + 'movie': read.movie, + 'naccess': naccess, + "foldx": foldx, + 'auto_mutation': auto_mutation, + 'remote': read.remote, + "cabs_dir": read.cabs_dir, + "cabs_config": cabs_config, + "n_models": read.n_models, + "tmp_dir": tmp_dir, + "subprocess": read.subprocess, + "ph": read.ph + } + return options + + +def parse_config_file(filename): + parsed = [] + option_pattern = re.compile( + r'(?P