Hugging Face's logo

Spaces:
Hukuna
/
ProteinDesignDemo
Sleeping

App Files Community
Hukuna commited on
Commit
869dc68
·
1 Parent(s): 0125f75

update demo

Browse files
Files changed (13) hide show
  1. .gitignore +1 -0
  2. __pycache__/demo.cpython-38.pyc +0 -0
  3. __pycache__/utils.cpython-38.pyc +0 -0
  4. app.py +20 -0
  5. chroma_gen/tests/_streamlit/demoapp/app.py +1 -1
  6. demo.py +1 -98
  7. output/free_protein.pdb +0 -0
  8. output/free_protein_trajectory.pdb +0 -0
  9. output/protein.pdb +0 -0
  10. output/protein_trajectory.pdb +640 -640
  11. use_cases_demo.py → pages/1_🧬_usage_case.py +3 -3
  12. pages/{design.py → 2_👋_design.py} +29 -121
  13. utils.py +76 -0
.gitignore ADDED
@@ -0,0 +1 @@
 
 
1
+ .env
__pycache__/demo.cpython-38.pyc CHANGED
Binary files a/__pycache__/demo.cpython-38.pyc and b/__pycache__/demo.cpython-38.pyc differ
 
__pycache__/utils.cpython-38.pyc ADDED
Binary file (2.9 kB). View file
 
app.py ADDED
@@ -0,0 +1,20 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ import streamlit as st
2
+
3
+ st.set_page_config(
4
+ page_title="Hello",
5
+ page_icon="👋",
6
+ )
7
+
8
+ st.write("# Welcome to ProteinDesignDemo! 👋")
9
+
10
+ st.markdown(
11
+ """
12
+ ProteinDesignDemo is an demo framework built specifically for
13
+ protein design.
14
+
15
+ **👈 Select a page from the sidebar** to see some examples
16
+ of what ProteinDesignDemo can do!
17
+ ### Want to learn more?
18
+ - Jump into [documentation](https://www.nature.com/articles/s41586-023-06728-8)
19
+ """
20
+ )
chroma_gen/tests/_streamlit/demoapp/app.py CHANGED
@@ -1,5 +1,5 @@
1
  import streamlit as st
2
- import demo
3
 
4
  st.set_page_config(
5
  page_title="Chroma Demos",
 
1
  import streamlit as st
2
+ import demo as demo
3
 
4
  st.set_page_config(
5
  page_title="Chroma Demos",
demo.py CHANGED
@@ -1,98 +1,4 @@
1
- # @title Setup
2
-
3
- # @markdown [Get your API key here](https://chroma-weights.generatebiomedicines.com) and enter it below before running.
4
-
5
- import os
6
-
7
- os.environ["CUBLAS_WORKSPACE_CONFIG"] = ":4096:8"
8
- import contextlib
9
-
10
-
11
-
12
- import torch
13
-
14
- # torch.use_deterministic_algorithms(False)
15
-
16
- import warnings
17
- from tqdm import tqdm, TqdmExperimentalWarning
18
-
19
- warnings.filterwarnings("ignore", category=TqdmExperimentalWarning)
20
- from functools import partialmethod
21
-
22
- tqdm.__init__ = partialmethod(tqdm.__init__, leave=False)
23
-
24
- import streamlit as st
25
- from stmol import *
26
-
27
- api_key='2cdade6d058b4fd1b85fa5badb501312'
28
-
29
- def download(outputFile,newFileName,description):
30
- with open(outputFile, "rb") as file:
31
- btn = st.download_button(
32
- label=description,
33
- data=file,
34
- file_name=newFileName,
35
- )
36
-
37
-
38
-
39
- import pandas as pd
40
- def display(output,style,resn):
41
- # imformation
42
- protein=Protein.from_PDB(output,device=device)
43
- st.subheader("Protein Information:")
44
- st.write(f"Device: GPU")
45
- st.write(f"Protein Length: {len(protein)} residues")
46
- st.write(f"Structured Residue Count: {protein.length(structured=True)}")
47
-
48
- # 显示 Protein 的序列
49
- st.subheader("Protein Sequence:")
50
- protein_sequence = protein.sequence(format="three-letter-list")
51
- st.markdown(f"**Protein Sequence:** {protein_sequence}")
52
- st.write(protein_sequence)
53
- # 显示 Protein 的结构
54
- with open(output, "r") as file:
55
- pdb_content = file.read()
56
-
57
- obj = makeobj(pdb_content,style=style,background='white')
58
-
59
- # 使用 stmol 展示蛋白质结构
60
- st.subheader("Protein Structure:")
61
- traj_output = output.replace(".pdb", "_trajectory.pdb")
62
-
63
- protein_newName = st.text_input("The specified file name. Default is {}.".format(output[output.rfind("/") + 1:])+"Please press [Enter] to confirm the change before download.", value=output[output.rfind("/") + 1:], key='protein_newName')
64
- download(output,protein_newName,"Download sample")
65
- traj_newName = st.text_input("The specified file name. Default is {}.".format(traj_output[traj_output.rfind("/") + 1:])+"Please press [Enter] to confirm the change before download.", value=traj_output[traj_output.rfind("/") + 1:], key='traj_newName')
66
- download(traj_output,traj_newName,"Download trajectory")
67
- if resn !='*':
68
- obj = render_pdb_resn(obj ,resn_lst =resn)
69
- showmol(obj, width=1800)
70
-
71
-
72
-
73
-
74
- def render(protein, trajectories, output="./output/protein.pdb"):
75
- protein.to_PDB(output)
76
- traj_output = output.replace(".pdb", "_trajectory.pdb")
77
- trajectories["trajectory"].to_PDB(traj_output)
78
-
79
-
80
-
81
- import locale
82
-
83
- locale.getpreferredencoding = lambda: "UTF-8"
84
-
85
- from chroma import Chroma, Protein, conditioners
86
- from chroma.models import graph_classifier, procap
87
- from chroma.utility.api import register_key
88
- from chroma.utility.chroma import letter_to_point_cloud, plane_split_protein
89
-
90
- register_key(api_key)
91
-
92
- device = 'cuda' if torch.cuda.is_available() else 'cpu'
93
- with contextlib.redirect_stdout(None):
94
- chroma = Chroma(device=device)
95
-
96
 
97
  def proteinSample(length,steps,output):
98
  protein, trajectories = chroma.sample(
@@ -111,9 +17,6 @@ def GenerateProteinDemo(style,resn):
111
 
112
  display(output,style,resn)
113
 
114
-
115
-
116
-
117
  def complexSample(chain1_length,chain2_length,chain3_length,chain4_length,steps,output):
118
  protein, trajectories = chroma.sample(
119
  chain_lengths=[chain1_length, chain2_length, chain3_length, chain4_length],
 
1
+ from utils import *
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
2
 
3
  def proteinSample(length,steps,output):
4
  protein, trajectories = chroma.sample(
 
17
 
18
  display(output,style,resn)
19
 
 
 
 
20
  def complexSample(chain1_length,chain2_length,chain3_length,chain4_length,steps,output):
21
  protein, trajectories = chroma.sample(
22
  chain_lengths=[chain1_length, chain2_length, chain3_length, chain4_length],
output/free_protein.pdb CHANGED
The diff for this file is too large to render. See raw diff
 
output/free_protein_trajectory.pdb CHANGED
The diff for this file is too large to render. See raw diff
 
output/protein.pdb CHANGED
The diff for this file is too large to render. See raw diff
 
output/protein_trajectory.pdb CHANGED
@@ -1,642 +1,642 @@
1
- ATOM 1 N ALA A 1 14.808 -3.552 7.591 1.00 0.00 A
2
- ATOM 2 CA ALA A 1 13.824 -3.321 6.550 1.00 0.00 A
3
- ATOM 3 C ALA A 1 13.911 -1.926 5.965 1.00 0.00 A
4
- ATOM 4 O ALA A 1 14.196 -0.963 6.664 1.00 0.00 A
5
- ATOM 5 N ALA A 2 13.640 -1.814 4.676 1.00 0.00 A
6
- ATOM 6 CA ALA A 2 13.709 -0.546 3.961 1.00 0.00 A
7
- ATOM 7 C ALA A 2 12.294 -0.117 3.638 1.00 0.00 A
8
- ATOM 8 O ALA A 2 11.637 -0.730 2.789 1.00 0.00 A
9
- ATOM 9 N ALA A 3 11.811 0.928 4.307 1.00 0.00 A
10
- ATOM 10 CA ALA A 3 10.476 1.453 4.094 1.00 0.00 A
11
- ATOM 11 C ALA A 3 10.540 2.678 3.189 1.00 0.00 A
12
- ATOM 12 O ALA A 3 11.298 3.618 3.455 1.00 0.00 A
13
- ATOM 13 N ALA A 4 9.740 2.657 2.130 1.00 0.00 A
14
- ATOM 14 CA ALA A 4 9.626 3.767 1.189 1.00 0.00 A
15
- ATOM 15 C ALA A 4 8.196 4.282 1.239 1.00 0.00 A
16
- ATOM 16 O ALA A 4 7.266 3.555 0.878 1.00 0.00 A
17
- ATOM 17 N ALA A 5 8.027 5.526 1.680 1.00 0.00 A
18
- ATOM 18 CA ALA A 5 6.705 6.128 1.813 1.00 0.00 A
19
- ATOM 19 C ALA A 5 6.559 7.227 0.774 1.00 0.00 A
20
- ATOM 20 O ALA A 5 7.379 8.147 0.727 1.00 0.00 A
21
- ATOM 21 N ALA A 6 5.520 7.128 -0.051 1.00 0.00 A
22
- ATOM 22 CA ALA A 6 5.222 8.101 -1.099 1.00 0.00 A
23
- ATOM 23 C ALA A 6 3.901 8.780 -0.755 1.00 0.00 A
24
- ATOM 24 O ALA A 6 2.857 8.125 -0.715 1.00 0.00 A
25
- ATOM 25 N ALA A 7 3.948 10.075 -0.510 1.00 0.00 A
26
- ATOM 26 CA ALA A 7 2.765 10.862 -0.165 1.00 0.00 A
27
- ATOM 27 C ALA A 7 2.429 11.774 -1.335 1.00 0.00 A
28
- ATOM 28 O ALA A 7 3.273 12.572 -1.768 1.00 0.00 A
29
- ATOM 29 N ALA A 8 1.197 11.680 -1.829 1.00 0.00 A
30
- ATOM 30 CA ALA A 8 0.720 12.511 -2.935 1.00 0.00 A
31
- ATOM 31 C ALA A 8 -0.404 13.410 -2.433 1.00 0.00 A
32
- ATOM 32 O ALA A 8 -1.390 12.905 -1.878 1.00 0.00 A
33
- ATOM 33 N ALA A 9 -0.249 14.704 -2.627 1.00 0.00 A
34
- ATOM 34 CA ALA A 9 -1.217 15.721 -2.197 1.00 0.00 A
35
- ATOM 35 C ALA A 9 -1.719 16.443 -3.420 1.00 0.00 A
36
- ATOM 36 O ALA A 9 -0.921 16.929 -4.234 1.00 0.00 A
37
- ATOM 37 N ALA A 10 -3.047 16.586 -3.538 1.00 0.00 A
38
- ATOM 38 CA ALA A 10 -3.660 17.352 -4.618 1.00 0.00 A
39
- ATOM 39 C ALA A 10 -4.191 18.788 -4.160 1.00 0.00 A
40
- ATOM 40 O ALA A 10 -4.767 19.433 -4.970 1.00 0.00 A
41
- ATOM 41 N ALA A 11 -4.022 19.074 -2.891 1.00 0.00 A
42
- ATOM 42 CA ALA A 11 -4.479 20.341 -2.335 1.00 0.00 A
43
- ATOM 43 C ALA A 11 -3.354 21.344 -2.282 1.00 0.00 A
44
- ATOM 44 O ALA A 11 -2.271 21.210 -2.844 1.00 0.00 A
45
- ATOM 45 N ALA A 12 -3.609 22.468 -1.585 1.00 0.00 A
46
- ATOM 46 CA ALA A 12 -2.607 23.546 -1.453 1.00 0.00 A
47
- ATOM 47 C ALA A 12 -1.476 23.196 -0.518 1.00 0.00 A
48
- ATOM 48 O ALA A 12 -0.487 23.884 -0.430 1.00 0.00 A
49
- ATOM 49 N ALA A 13 -1.590 22.039 0.148 1.00 0.00 A
50
- ATOM 50 CA ALA A 13 -0.499 21.509 0.971 1.00 0.00 A
51
- ATOM 51 C ALA A 13 -0.919 21.040 2.339 1.00 0.00 A
52
- ATOM 52 O ALA A 13 -0.078 20.522 3.094 1.00 0.00 A
53
- ATOM 53 N ALA A 14 -2.197 21.163 2.683 1.00 0.00 A
54
- ATOM 54 CA ALA A 14 -2.658 20.707 3.992 1.00 0.00 A
55
- ATOM 55 C ALA A 14 -2.395 19.207 4.162 1.00 0.00 A
56
- ATOM 56 O ALA A 14 -1.903 18.771 5.205 1.00 0.00 A
57
- ATOM 57 N ALA A 15 -2.719 18.445 3.126 1.00 0.00 A
58
- ATOM 58 CA ALA A 15 -2.491 16.981 3.205 1.00 0.00 A
59
- ATOM 59 C ALA A 15 -1.000 16.664 3.255 1.00 0.00 A
60
- ATOM 60 O ALA A 15 -0.574 15.773 4.018 1.00 0.00 A
61
- ATOM 61 N ALA A 16 -0.197 17.362 2.476 1.00 0.00 A
62
- ATOM 62 CA ALA A 16 1.241 17.050 2.454 1.00 0.00 A
63
- ATOM 63 C ALA A 16 1.880 17.402 3.812 1.00 0.00 A
64
- ATOM 64 O ALA A 16 2.737 16.593 4.263 1.00 0.00 A
65
- ATOM 65 N ALA A 17 1.468 18.484 4.459 1.00 0.00 A
66
- ATOM 66 CA ALA A 17 1.999 18.734 5.786 1.00 0.00 A
67
- ATOM 67 C ALA A 17 1.652 17.672 6.771 1.00 0.00 A
68
- ATOM 68 O ALA A 17 2.479 17.272 7.620 1.00 0.00 A
69
- ATOM 69 N ALA A 18 0.428 17.139 6.699 1.00 0.00 A
70
- ATOM 70 CA ALA A 18 0.028 16.038 7.584 1.00 0.00 A
71
- ATOM 71 C ALA A 18 0.899 14.809 7.344 1.00 0.00 A
72
- ATOM 72 O ALA A 18 1.362 14.180 8.319 1.00 0.00 A
73
- ATOM 73 N ALA A 19 1.107 14.454 6.083 1.00 0.00 A
74
- ATOM 74 CA ALA A 19 1.920 13.278 5.795 1.00 0.00 A
75
- ATOM 75 C ALA A 19 3.350 13.481 6.285 1.00 0.00 A
76
- ATOM 76 O ALA A 19 3.939 12.578 6.881 1.00 0.00 A
77
- ATOM 77 N ALA A 20 3.921 14.657 6.057 1.00 0.00 A
78
- ATOM 78 CA ALA A 20 5.296 14.898 6.497 1.00 0.00 A
79
- ATOM 79 C ALA A 20 5.413 14.812 8.025 1.00 0.00 A
80
- ATOM 80 O ALA A 20 6.388 14.250 8.545 1.00 0.00 A
81
- ATOM 81 N ALA A 21 4.421 15.348 8.740 1.00 0.00 A
82
- ATOM 82 CA ALA A 21 4.437 15.249 10.206 1.00 0.00 A
83
- ATOM 83 C ALA A 21 4.358 13.815 10.653 1.00 0.00 A
84
- ATOM 84 O ALA A 21 5.035 13.412 11.633 1.00 0.00 A
85
- ATOM 85 N ALA A 22 3.523 13.001 9.999 1.00 0.00 A
86
- ATOM 86 CA ALA A 22 3.416 11.600 10.370 1.00 0.00 A
87
- ATOM 87 C ALA A 22 4.719 10.863 10.079 1.00 0.00 A
88
- ATOM 88 O ALA A 22 5.185 10.067 10.913 1.00 0.00 A
89
- ATOM 89 N ALA A 23 5.324 11.108 8.934 1.00 0.00 A
90
- ATOM 90 CA ALA A 23 6.607 10.511 8.592 1.00 0.00 A
91
- ATOM 91 C ALA A 23 7.668 10.878 9.624 1.00 0.00 A
92
- ATOM 92 O ALA A 23 8.440 10.019 10.087 1.00 0.00 A
93
- ATOM 93 N ALA A 24 7.722 12.160 9.993 1.00 0.00 A
94
- ATOM 94 CA ALA A 24 8.681 12.587 11.006 1.00 0.00 A
95
- ATOM 95 C ALA A 24 8.453 11.900 12.344 1.00 0.00 A
96
- ATOM 96 O ALA A 24 9.409 11.518 13.016 1.00 0.00 A
97
- ATOM 97 N ALA A 25 7.191 11.711 12.731 1.00 0.00 A
98
- ATOM 98 CA ALA A 25 6.895 11.056 13.982 1.00 0.00 A
99
- ATOM 99 C ALA A 25 7.360 9.597 13.945 1.00 0.00 A
100
- ATOM 100 O ALA A 25 7.803 9.054 14.958 1.00 0.00 A
101
- ATOM 101 N ALA A 26 7.286 8.968 12.773 1.00 0.00 A
102
- ATOM 102 CA ALA A 26 7.754 7.598 12.612 1.00 0.00 A
103
- ATOM 103 C ALA A 26 9.249 7.508 12.373 1.00 0.00 A
104
- ATOM 104 O ALA A 26 9.774 6.409 12.164 1.00 0.00 A
105
- ATOM 105 N ALA A 27 9.945 8.631 12.369 1.00 0.00 A
106
- ATOM 106 CA ALA A 27 11.401 8.631 12.194 1.00 0.00 A
107
- ATOM 107 C ALA A 27 11.870 8.598 10.762 1.00 0.00 A
108
- ATOM 108 O ALA A 27 13.081 8.517 10.539 1.00 0.00 A
109
- ATOM 109 N ALA A 28 10.969 8.688 9.790 1.00 0.00 A
110
- ATOM 110 CA ALA A 28 11.380 8.668 8.402 1.00 0.00 A
111
- ATOM 111 C ALA A 28 12.183 9.920 8.044 1.00 0.00 A
112
- ATOM 112 O ALA A 28 12.061 10.971 8.662 1.00 0.00 A
113
- ATOM 113 N ALA A 29 12.970 9.791 6.995 1.00 0.00 A
114
- ATOM 114 CA ALA A 29 13.812 10.864 6.489 1.00 0.00 A
115
- ATOM 115 C ALA A 29 13.331 11.252 5.104 1.00 0.00 A
116
- ATOM 116 O ALA A 29 13.269 10.407 4.199 1.00 0.00 A
117
- ATOM 117 N ALA A 30 12.943 12.511 4.931 1.00 0.00 A
118
- ATOM 118 CA ALA A 30 12.426 12.966 3.637 1.00 0.00 A
119
- ATOM 119 C ALA A 30 13.539 12.909 2.601 1.00 0.00 A
120
- ATOM 120 O ALA A 30 14.621 13.489 2.788 1.00 0.00 A
121
- ATOM 121 N ALA A 31 13.269 12.218 1.499 1.00 0.00 A
122
- ATOM 122 CA ALA A 31 14.263 12.061 0.423 1.00 0.00 A
123
- ATOM 123 C ALA A 31 14.107 13.114 -0.658 1.00 0.00 A
124
- ATOM 124 O ALA A 31 15.099 13.714 -1.098 1.00 0.00 A
125
- ATOM 125 N ALA A 32 12.874 13.391 -1.089 1.00 0.00 A
126
- ATOM 126 CA ALA A 32 12.636 14.386 -2.129 1.00 0.00 A
127
- ATOM 127 C ALA A 32 11.207 14.875 -2.119 1.00 0.00 A
128
- ATOM 128 O ALA A 32 10.290 14.163 -1.665 1.00 0.00 A
129
- ATOM 129 N ALA A 33 11.019 16.071 -2.653 1.00 0.00 A
130
- ATOM 130 CA ALA A 33 9.693 16.714 -2.851 1.00 0.00 A
131
- ATOM 131 C ALA A 33 9.650 17.199 -4.288 1.00 0.00 A
132
- ATOM 132 O ALA A 33 10.576 17.881 -4.732 1.00 0.00 A
133
- ATOM 133 N ALA A 34 8.613 16.823 -5.028 1.00 0.00 A
134
- ATOM 134 CA ALA A 34 8.436 17.306 -6.396 1.00 0.00 A
135
- ATOM 135 C ALA A 34 6.982 17.702 -6.655 1.00 0.00 A
136
- ATOM 136 O ALA A 34 6.054 17.210 -6.007 1.00 0.00 A
137
- ATOM 137 N ALA A 35 6.800 18.507 -7.670 1.00 0.00 A
138
- ATOM 138 CA ALA A 35 5.500 19.038 -8.085 1.00 0.00 A
139
- ATOM 139 C ALA A 35 5.277 18.700 -9.547 1.00 0.00 A
140
- ATOM 140 O ALA A 35 6.178 18.853 -10.391 1.00 0.00 A
141
- ATOM 141 N ALA A 36 4.075 18.183 -9.850 1.00 0.00 A
142
- ATOM 142 CA ALA A 36 3.742 17.682 -11.190 1.00 0.00 A
143
- ATOM 143 C ALA A 36 2.326 18.146 -11.511 1.00 0.00 A
144
- ATOM 144 O ALA A 36 1.512 18.399 -10.648 1.00 0.00 A
145
- ATOM 145 N ALA A 37 2.023 18.133 -12.814 1.00 0.00 A
146
- ATOM 146 CA ALA A 37 0.714 18.459 -13.367 1.00 0.00 A
147
- ATOM 147 C ALA A 37 -0.003 17.198 -13.833 1.00 0.00 A
148
- ATOM 148 O ALA A 37 0.533 16.459 -14.639 1.00 0.00 A
149
- ATOM 149 N ALA A 38 -1.207 16.988 -13.311 1.00 0.00 A
150
- ATOM 150 CA ALA A 38 -2.042 15.859 -13.744 1.00 0.00 A
151
- ATOM 151 C ALA A 38 -2.729 16.182 -15.055 1.00 0.00 A
152
- ATOM 152 O ALA A 38 -2.769 17.332 -15.480 1.00 0.00 A
153
- ATOM 153 N ALA A 39 -3.321 15.164 -15.678 1.00 0.00 A
154
- ATOM 154 CA ALA A 39 -4.034 15.383 -16.976 1.00 0.00 A
155
- ATOM 155 C ALA A 39 -5.143 16.377 -16.834 1.00 0.00 A
156
- ATOM 156 O ALA A 39 -5.482 17.105 -17.807 1.00 0.00 A
157
- ATOM 157 N ALA A 40 -5.756 16.502 -15.639 1.00 0.00 A
158
- ATOM 158 CA ALA A 40 -6.867 17.432 -15.452 1.00 0.00 A
159
- ATOM 159 C ALA A 40 -6.430 18.892 -15.183 1.00 0.00 A
160
- ATOM 160 O ALA A 40 -7.285 19.733 -15.019 1.00 0.00 A
161
- ATOM 161 N ALA A 41 -5.117 19.093 -15.084 1.00 0.00 A
162
- ATOM 162 CA ALA A 41 -4.569 20.426 -14.810 1.00 0.00 A
163
- ATOM 163 C ALA A 41 -4.308 20.706 -13.345 1.00 0.00 A
164
- ATOM 164 O ALA A 41 -3.782 21.789 -13.028 1.00 0.00 A
165
- ATOM 165 N ALA A 42 -4.682 19.736 -12.469 1.00 0.00 A
166
- ATOM 166 CA ALA A 42 -4.451 19.907 -11.032 1.00 0.00 A
167
- ATOM 167 C ALA A 42 -2.970 19.721 -10.699 1.00 0.00 A
168
- ATOM 168 O ALA A 42 -2.287 18.916 -11.341 1.00 0.00 A
169
- ATOM 169 N ALA A 43 -2.506 20.511 -9.726 1.00 0.00 A
170
- ATOM 170 CA ALA A 43 -1.117 20.461 -9.258 1.00 0.00 A
171
- ATOM 171 C ALA A 43 -0.999 19.388 -8.146 1.00 0.00 A
172
- ATOM 172 O ALA A 43 -1.769 19.401 -7.197 1.00 0.00 A
173
- ATOM 173 N ALA A 44 -0.029 18.477 -8.274 1.00 0.00 A
174
- ATOM 174 CA ALA A 44 0.210 17.430 -7.302 1.00 0.00 A
175
- ATOM 175 C ALA A 44 1.590 17.601 -6.679 1.00 0.00 A
176
- ATOM 176 O ALA A 44 2.567 17.882 -7.391 1.00 0.00 A
177
- ATOM 177 N ALA A 45 1.648 17.475 -5.351 1.00 0.00 A
178
- ATOM 178 CA ALA A 45 2.900 17.552 -4.599 1.00 0.00 A
179
- ATOM 179 C ALA A 45 3.219 16.129 -4.067 1.00 0.00 A
180
- ATOM 180 O ALA A 45 2.439 15.588 -3.293 1.00 0.00 A
181
- ATOM 181 N ALA A 46 4.371 15.608 -4.463 1.00 0.00 A
182
- ATOM 182 CA ALA A 46 4.794 14.272 -4.091 1.00 0.00 A
183
- ATOM 183 C ALA A 46 5.983 14.367 -3.145 1.00 0.00 A
184
- ATOM 184 O ALA A 46 6.969 15.049 -3.441 1.00 0.00 A
185
- ATOM 185 N ALA A 47 5.908 13.656 -2.027 1.00 0.00 A
186
- ATOM 186 CA ALA A 47 6.973 13.611 -1.033 1.00 0.00 A
187
- ATOM 187 C ALA A 47 7.381 12.146 -0.827 1.00 0.00 A
188
- ATOM 188 O ALA A 47 6.535 11.307 -0.531 1.00 0.00 A
189
- ATOM 189 N ALA A 48 8.670 11.877 -0.972 1.00 0.00 A
190
- ATOM 190 CA ALA A 48 9.228 10.545 -0.795 1.00 0.00 A
191
- ATOM 191 C ALA A 48 10.067 10.519 0.487 1.00 0.00 A
192
- ATOM 192 O ALA A 48 10.909 11.390 0.698 1.00 0.00 A
193
- ATOM 193 N ALA A 49 9.802 9.517 1.338 1.00 0.00 A
194
- ATOM 194 CA ALA A 49 10.525 9.354 2.594 1.00 0.00 A
195
- ATOM 195 C ALA A 49 11.058 7.935 2.697 1.00 0.00 A
196
- ATOM 196 O ALA A 49 10.381 6.980 2.289 1.00 0.00 A
197
- ATOM 197 N ALA A 50 12.258 7.796 3.237 1.00 0.00 A
198
- ATOM 198 CA ALA A 50 12.949 6.517 3.392 1.00 0.00 A
199
- ATOM 199 C ALA A 50 13.224 6.266 4.868 1.00 0.00 A
200
- ATOM 200 O ALA A 50 13.767 7.141 5.549 1.00 0.00 A
201
- ATOM 201 N ALA A 51 12.881 5.074 5.352 1.00 0.00 A
202
- ATOM 202 CA ALA A 51 13.099 4.692 6.752 1.00 0.00 A
203
- ATOM 203 C ALA A 51 13.801 3.345 6.788 1.00 0.00 A
204
- ATOM 204 O ALA A 51 13.333 2.382 6.149 1.00 0.00 A
205
- ATOM 205 N ALA A 52 14.897 3.274 7.538 1.00 0.00 A
206
- ATOM 206 CA ALA A 52 15.617 2.022 7.751 1.00 0.00 A
207
- ATOM 207 C ALA A 52 15.177 1.490 9.122 1.00 0.00 A
208
- ATOM 208 O ALA A 52 15.480 2.096 10.149 1.00 0.00 A
209
- ATOM 209 N ALA A 53 14.488 0.357 9.122 1.00 0.00 A
210
- ATOM 210 CA ALA A 53 13.995 -0.263 10.340 1.00 0.00 A
211
- ATOM 211 C ALA A 53 15.036 -1.275 10.830 1.00 0.00 A
212
- ATOM 212 O ALA A 53 15.212 -2.327 10.200 1.00 0.00 A
213
- ATOM 213 N ALA A 54 15.677 -0.973 11.966 1.00 0.00 A
214
- ATOM 214 CA ALA A 54 16.665 -1.868 12.565 1.00 0.00 A
215
- ATOM 215 C ALA A 54 16.047 -3.064 13.279 1.00 0.00 A
216
- ATOM 216 O ALA A 54 16.798 -3.947 13.721 1.00 0.00 A
217
- ATOM 217 N ALA A 55 14.719 -3.111 13.414 1.00 0.00 A
218
- ATOM 218 CA ALA A 55 14.031 -4.251 13.994 1.00 0.00 A
219
- ATOM 219 C ALA A 55 13.791 -5.397 13.041 1.00 0.00 A
220
- ATOM 220 O ALA A 55 13.010 -6.302 13.351 1.00 0.00 A
221
- ATOM 221 N ALA A 56 14.395 -5.370 11.861 1.00 0.00 A
222
- ATOM 222 CA ALA A 56 14.249 -6.455 10.928 1.00 0.00 A
223
- ATOM 223 C ALA A 56 12.945 -6.518 10.192 1.00 0.00 A
224
- ATOM 224 O ALA A 56 12.576 -7.586 9.688 1.00 0.00 A
225
- ATOM 225 N ALA A 57 12.236 -5.406 10.069 1.00 0.00 A
226
- ATOM 226 CA ALA A 57 10.959 -5.386 9.383 1.00 0.00 A
227
- ATOM 227 C ALA A 57 11.192 -5.617 7.883 1.00 0.00 A
228
- ATOM 228 O ALA A 57 12.256 -5.276 7.364 1.00 0.00 A
229
- ATOM 229 N ALA A 58 10.212 -6.176 7.200 1.00 0.00 A
230
- ATOM 230 CA ALA A 58 10.342 -6.397 5.758 1.00 0.00 A
231
- ATOM 231 C ALA A 58 10.331 -5.087 4.979 1.00 0.00 A
232
- ATOM 232 O ALA A 58 9.915 -4.038 5.481 1.00 0.00 A
233
- ATOM 233 N ALA A 59 10.824 -5.168 3.741 1.00 0.00 A
234
- ATOM 234 CA ALA A 59 10.768 -4.013 2.853 1.00 0.00 A
235
- ATOM 235 C ALA A 59 9.322 -3.655 2.530 1.00 0.00 A
236
- ATOM 236 O ALA A 59 8.529 -4.522 2.132 1.00 0.00 A
237
- ATOM 237 N ALA A 60 8.981 -2.383 2.705 1.00 0.00 A
238
- ATOM 238 CA ALA A 60 7.615 -1.910 2.537 1.00 0.00 A
239
- ATOM 239 C ALA A 60 7.577 -0.673 1.652 1.00 0.00 A
240
- ATOM 240 O ALA A 60 8.407 0.229 1.800 1.00 0.00 A
241
- ATOM 241 N ALA A 61 6.608 -0.641 0.737 1.00 0.00 A
242
- ATOM 242 CA ALA A 61 6.306 0.538 -0.067 1.00 0.00 A
243
- ATOM 243 C ALA A 61 4.897 0.990 0.295 1.00 0.00 A
244
- ATOM 244 O ALA A 61 3.944 0.211 0.168 1.00 0.00 A
245
- ATOM 245 N ALA A 62 4.770 2.232 0.750 1.00 0.00 A
246
- ATOM 246 CA ALA A 62 3.500 2.772 1.213 1.00 0.00 A
247
- ATOM 247 C ALA A 62 3.118 3.977 0.361 1.00 0.00 A
248
- ATOM 248 O ALA A 62 3.956 4.843 0.094 1.00 0.00 A
249
- ATOM 249 N ALA A 63 1.856 4.021 -0.062 1.00 0.00 A
250
- ATOM 250 CA ALA A 63 1.308 5.143 -0.814 1.00 0.00 A
251
- ATOM 251 C ALA A 63 0.092 5.681 -0.075 1.00 0.00 A
252
- ATOM 252 O ALA A 63 -0.766 4.914 0.364 1.00 0.00 A
253
- ATOM 253 N ALA A 64 0.023 7.009 0.061 1.00 0.00 A
254
- ATOM 254 CA ALA A 64 -1.089 7.660 0.740 1.00 0.00 A
255
- ATOM 255 C ALA A 64 -1.524 8.886 -0.051 1.00 0.00 A
256
- ATOM 256 O ALA A 64 -0.697 9.574 -0.657 1.00 0.00 A
257
- ATOM 257 N ALA A 65 -2.825 9.139 -0.055 1.00 0.00 A
258
- ATOM 258 CA ALA A 65 -3.380 10.271 -0.762 1.00 0.00 A
259
- ATOM 259 C ALA A 65 -4.883 10.123 -0.885 1.00 0.00 A
260
- ATOM 260 O ALA A 65 -5.521 9.391 -0.127 1.00 0.00 A
261
- ATOM 261 N ALA A 66 -5.444 10.839 -1.855 1.00 0.00 A
262
- ATOM 262 CA ALA A 66 -6.878 10.787 -2.079 1.00 0.00 A
263
- ATOM 263 C ALA A 66 -7.287 9.401 -2.576 1.00 0.00 A
264
- ATOM 264 O ALA A 66 -6.498 8.674 -3.179 1.00 0.00 A
265
- ATOM 265 N ALA A 67 -8.552 9.051 -2.313 1.00 0.00 A
266
- ATOM 266 CA ALA A 67 -9.008 7.688 -2.593 1.00 0.00 A
267
- ATOM 267 C ALA A 67 -8.740 7.280 -4.038 1.00 0.00 A
268
- ATOM 268 O ALA A 67 -8.068 6.276 -4.299 1.00 0.00 A
269
- ATOM 269 N ALA A 68 -9.243 8.060 -4.995 1.00 0.00 A
270
- ATOM 270 CA ALA A 68 -9.094 7.676 -6.398 1.00 0.00 A
271
- ATOM 271 C ALA A 68 -7.626 7.621 -6.795 1.00 0.00 A
272
- ATOM 272 O ALA A 68 -7.172 6.672 -7.455 1.00 0.00 A
273
- ATOM 273 N ALA A 69 -6.848 8.637 -6.405 1.00 0.00 A
274
- ATOM 274 CA ALA A 69 -5.428 8.638 -6.729 1.00 0.00 A
275
- ATOM 275 C ALA A 69 -4.683 7.514 -6.030 1.00 0.00 A
276
- ATOM 276 O ALA A 69 -3.788 6.889 -6.616 1.00 0.00 A
277
- ATOM 277 N ALA A 70 -5.049 7.225 -4.778 1.00 0.00 A
278
- ATOM 278 CA ALA A 70 -4.404 6.127 -4.059 1.00 0.00 A
279
- ATOM 279 C ALA A 70 -4.692 4.791 -4.723 1.00 0.00 A
280
- ATOM 280 O ALA A 70 -3.801 3.935 -4.815 1.00 0.00 A
281
- ATOM 281 N ALA A 71 -5.917 4.589 -5.198 1.00 0.00 A
282
- ATOM 282 CA ALA A 71 -6.245 3.345 -5.876 1.00 0.00 A
283
- ATOM 283 C ALA A 71 -5.437 3.145 -7.142 1.00 0.00 A
284
- ATOM 284 O ALA A 71 -4.932 2.055 -7.403 1.00 0.00 A
285
- ATOM 285 N ALA A 72 -5.312 4.201 -7.955 1.00 0.00 A
286
- ATOM 286 CA ALA A 72 -4.518 4.122 -9.180 1.00 0.00 A
287
- ATOM 287 C ALA A 72 -3.057 3.842 -8.851 1.00 0.00 A
288
- ATOM 288 O ALA A 72 -2.412 3.000 -9.496 1.00 0.00 A
289
- ATOM 289 N ALA A 73 -2.517 4.535 -7.848 1.00 0.00 A
290
- ATOM 290 CA ALA A 73 -1.125 4.317 -7.476 1.00 0.00 A
291
- ATOM 291 C ALA A 73 -0.918 2.915 -6.916 1.00 0.00 A
292
- ATOM 292 O ALA A 73 0.085 2.263 -7.223 1.00 0.00 A
293
- ATOM 293 N ALA A 74 -1.858 2.436 -6.100 1.00 0.00 A
294
- ATOM 294 CA ALA A 74 -1.728 1.095 -5.537 1.00 0.00 A
295
- ATOM 295 C ALA A 74 -1.723 0.030 -6.624 1.00 0.00 A
296
- ATOM 296 O ALA A 74 -0.932 -0.916 -6.564 1.00 0.00 A
297
- ATOM 297 N ALA A 75 -2.607 0.160 -7.621 1.00 0.00 A
298
- ATOM 298 CA ALA A 75 -2.638 -0.812 -8.711 1.00 0.00 A
299
- ATOM 299 C ALA A 75 -1.319 -0.823 -9.473 1.00 0.00 A
300
- ATOM 300 O ALA A 75 -0.797 -1.888 -9.815 1.00 0.00 A
301
- ATOM 301 N ALA A 76 -0.768 0.359 -9.736 1.00 0.00 A
302
- ATOM 302 CA ALA A 76 0.506 0.431 -10.446 1.00 0.00 A
303
- ATOM 303 C ALA A 76 1.625 -0.150 -9.580 1.00 0.00 A
304
- ATOM 304 O ALA A 76 2.474 -0.902 -10.079 1.00 0.00 A
305
- ATOM 305 N ALA A 77 1.634 0.189 -8.293 1.00 0.00 A
306
- ATOM 306 CA ALA A 77 2.676 -0.319 -7.399 1.00 0.00 A
307
- ATOM 307 C ALA A 77 2.578 -1.832 -7.248 1.00 0.00 A
308
- ATOM 308 O ALA A 77 3.599 -2.526 -7.220 1.00 0.00 A
309
- ATOM 309 N ALA A 78 1.356 -2.360 -7.148 1.00 0.00 A
310
- ATOM 310 CA ALA A 78 1.182 -3.809 -7.046 1.00 0.00 A
311
- ATOM 311 C ALA A 78 1.737 -4.523 -8.276 1.00 0.00 A
312
- ATOM 312 O ALA A 78 2.426 -5.548 -8.148 1.00 0.00 A
313
- ATOM 313 N ALA A 79 1.448 -3.995 -9.463 1.00 0.00 A
314
- ATOM 314 CA ALA A 79 1.967 -4.592 -10.691 1.00 0.00 A
315
- ATOM 315 C ALA A 79 3.493 -4.586 -10.704 1.00 0.00 A
316
- ATOM 316 O ALA A 79 4.126 -5.583 -11.077 1.00 0.00 A
317
- ATOM 317 N ALA A 80 4.094 -3.470 -10.291 1.00 0.00 A
318
- ATOM 318 CA ALA A 80 5.547 -3.392 -10.254 1.00 0.00 A
319
- ATOM 319 C ALA A 80 6.125 -4.303 -9.187 1.00 0.00 A
320
- ATOM 320 O ALA A 80 7.196 -4.891 -9.366 1.00 0.00 A
321
- ATOM 321 N ALA A 81 5.437 -4.410 -8.052 1.00 0.00 A
322
- ATOM 322 CA ALA A 81 5.944 -5.245 -6.965 1.00 0.00 A
323
- ATOM 323 C ALA A 81 5.984 -6.723 -7.347 1.00 0.00 A
324
- ATOM 324 O ALA A 81 6.896 -7.447 -6.941 1.00 0.00 A
325
- ATOM 325 N ALA A 82 4.996 -7.179 -8.115 1.00 0.00 A
326
- ATOM 326 CA ALA A 82 4.974 -8.540 -8.580 1.00 0.00 A
327
- ATOM 327 C ALA A 82 6.314 -8.839 -9.266 1.00 0.00 A
328
- ATOM 328 O ALA A 82 7.118 -9.621 -8.773 1.00 0.00 A
329
- ATOM 329 N ALA A 83 6.505 -8.327 -10.459 1.00 0.00 A
330
- ATOM 330 CA ALA A 83 7.567 -7.422 -10.873 1.00 0.00 A
331
- ATOM 331 C ALA A 83 8.879 -7.716 -10.172 1.00 0.00 A
332
- ATOM 332 O ALA A 83 9.428 -8.821 -10.285 1.00 0.00 A
333
- ATOM 333 N ALA A 84 9.366 -6.730 -9.426 1.00 0.00 A
334
- ATOM 334 CA ALA A 84 10.669 -6.833 -8.769 1.00 0.00 A
335
- ATOM 335 C ALA A 84 10.743 -8.032 -7.826 1.00 0.00 A
336
- ATOM 336 O ALA A 84 11.747 -8.734 -7.782 1.00 0.00 A
337
- ATOM 337 N ALA A 85 9.648 -8.290 -7.098 1.00 0.00 A
338
- ATOM 338 CA ALA A 85 9.671 -9.398 -6.135 1.00 0.00 A
339
- ATOM 339 C ALA A 85 9.860 -10.752 -6.826 1.00 0.00 A
340
- ATOM 340 O ALA A 85 10.646 -11.579 -6.369 1.00 0.00 A
341
- ATOM 341 N ALA A 86 9.157 -10.955 -7.932 1.00 0.00 A
342
- ATOM 342 CA ALA A 86 9.300 -12.204 -8.670 1.00 0.00 A
343
- ATOM 343 C ALA A 86 10.707 -12.409 -9.202 1.00 0.00 A
344
- ATOM 344 O ALA A 86 11.287 -13.485 -9.114 1.00 0.00 A
345
- ATOM 345 N ALA A 87 11.285 -11.320 -9.740 1.00 0.00 A
346
- ATOM 346 CA ALA A 87 12.676 -11.413 -10.264 1.00 0.00 A
347
- ATOM 347 C ALA A 87 13.635 -11.800 -9.132 1.00 0.00 A
348
- ATOM 348 O ALA A 87 14.609 -12.544 -9.368 1.00 0.00 A
349
- ATOM 349 N ALA A 88 13.384 -11.307 -7.922 1.00 0.00 A
350
- ATOM 350 CA ALA A 88 14.242 -11.606 -6.786 1.00 0.00 A
351
- ATOM 351 C ALA A 88 13.876 -12.810 -5.983 1.00 0.00 A
352
- ATOM 352 O ALA A 88 14.494 -13.120 -4.964 1.00 0.00 A
353
- ATOM 353 N ALA A 89 12.821 -13.518 -6.417 1.00 0.00 A
354
- ATOM 354 CA ALA A 89 12.340 -14.743 -5.760 1.00 0.00 A
355
- ATOM 355 C ALA A 89 12.012 -14.484 -4.289 1.00 0.00 A
356
- ATOM 356 O ALA A 89 12.565 -15.105 -3.374 1.00 0.00 A
357
- ATOM 357 N ALA A 90 11.079 -13.556 -4.083 1.00 0.00 A
358
- ATOM 358 CA ALA A 90 10.617 -13.181 -2.754 1.00 0.00 A
359
- ATOM 359 C ALA A 90 9.100 -13.232 -2.707 1.00 0.00 A
360
- ATOM 360 O ALA A 90 8.426 -13.081 -3.730 1.00 0.00 A
361
- ATOM 361 N ALA A 91 8.566 -13.428 -1.501 1.00 0.00 A
362
- ATOM 362 CA ALA A 91 7.139 -13.343 -1.303 1.00 0.00 A
363
- ATOM 363 C ALA A 91 6.676 -11.895 -1.296 1.00 0.00 A
364
- ATOM 364 O ALA A 91 7.421 -10.973 -0.949 1.00 0.00 A
365
- ATOM 365 N ALA A 92 5.416 -11.700 -1.693 1.00 0.00 A
366
- ATOM 366 CA ALA A 92 4.834 -10.353 -1.789 1.00 0.00 A
367
- ATOM 367 C ALA A 92 3.461 -10.345 -1.122 1.00 0.00 A
368
- ATOM 368 O ALA A 92 2.691 -11.311 -1.256 1.00 0.00 A
369
- ATOM 369 N ALA A 93 3.168 -9.267 -0.399 1.00 0.00 A
370
- ATOM 370 CA ALA A 93 1.871 -9.055 0.232 1.00 0.00 A
371
- ATOM 371 C ALA A 93 1.401 -7.643 -0.069 1.00 0.00 A
372
- ATOM 372 O ALA A 93 2.164 -6.680 0.084 1.00 0.00 A
373
- ATOM 373 N ALA A 94 0.147 -7.508 -0.502 1.00 0.00 A
374
- ATOM 374 CA ALA A 94 -0.451 -6.214 -0.821 1.00 0.00 A
375
- ATOM 375 C ALA A 94 -1.611 -5.966 0.137 1.00 0.00 A
376
- ATOM 376 O ALA A 94 -2.514 -6.802 0.261 1.00 0.00 A
377
- ATOM 377 N ALA A 95 -1.588 -4.814 0.809 1.00 0.00 A
378
- ATOM 378 CA ALA A 95 -2.628 -4.422 1.750 1.00 0.00 A
379
- ATOM 379 C ALA A 95 -3.230 -3.093 1.303 1.00 0.00 A
380
- ATOM 380 O ALA A 95 -2.510 -2.091 1.204 1.00 0.00 A
381
- ATOM 381 N ALA A 96 -4.526 -3.086 1.031 1.00 0.00 A
382
- ATOM 382 CA ALA A 96 -5.254 -1.882 0.637 1.00 0.00 A
383
- ATOM 383 C ALA A 96 -6.139 -1.465 1.809 1.00 0.00 A
384
- ATOM 384 O ALA A 96 -7.148 -2.113 2.095 1.00 0.00 A
385
- ATOM 385 N ALA A 97 -5.745 -0.383 2.489 1.00 0.00 A
386
- ATOM 386 CA ALA A 97 -6.484 0.110 3.639 1.00 0.00 A
387
- ATOM 387 C ALA A 97 -7.716 0.929 3.241 1.00 0.00 A
388
- ATOM 388 O ALA A 97 -8.488 1.311 4.124 1.00 0.00 A
389
- ATOM 389 N ALA A 98 -7.895 1.205 1.952 1.00 0.00 A
390
- ATOM 390 CA ALA A 98 -9.041 1.987 1.452 1.00 0.00 A
391
- ATOM 391 C ALA A 98 -10.008 1.028 0.774 1.00 0.00 A
392
- ATOM 392 O ALA A 98 -9.746 0.560 -0.341 1.00 0.00 A
393
- ATOM 393 N ALA A 99 -11.121 0.746 1.438 1.00 0.00 A
394
- ATOM 394 CA ALA A 99 -12.088 -0.198 0.882 1.00 0.00 A
395
- ATOM 395 C ALA A 99 -12.654 0.268 -0.437 1.00 0.00 A
396
- ATOM 396 O ALA A 99 -12.893 -0.542 -1.338 1.00 0.00 A
397
- ATOM 397 N ALA A 100 -12.896 1.571 -0.569 1.00 0.00 A
398
- ATOM 398 CA ALA A 100 -13.441 2.093 -1.820 1.00 0.00 A
399
- ATOM 399 C ALA A 100 -12.453 1.903 -2.965 1.00 0.00 A
400
- ATOM 400 O ALA A 100 -12.844 1.477 -4.060 1.00 0.00 A
401
- ATOM 401 N ALA A 101 -11.178 2.224 -2.737 1.00 0.00 A
402
- ATOM 402 CA ALA A 101 -10.166 2.039 -3.780 1.00 0.00 A
403
- ATOM 403 C ALA A 101 -9.985 0.565 -4.120 1.00 0.00 A
404
- ATOM 404 O ALA A 101 -9.803 0.209 -5.288 1.00 0.00 A
405
- ATOM 405 N ALA A 102 -10.058 -0.307 -3.106 1.00 0.00 A
406
- ATOM 406 CA ALA A 102 -9.961 -1.736 -3.365 1.00 0.00 A
407
- ATOM 407 C ALA A 102 -11.062 -2.239 -4.266 1.00 0.00 A
408
- ATOM 408 O ALA A 102 -10.825 -3.010 -5.199 1.00 0.00 A
409
- ATOM 409 N ALA A 103 -12.291 -1.800 -4.001 1.00 0.00 A
410
- ATOM 410 CA ALA A 103 -13.426 -2.220 -4.822 1.00 0.00 A
411
- ATOM 411 C ALA A 103 -13.289 -1.718 -6.251 1.00 0.00 A
412
- ATOM 412 O ALA A 103 -13.618 -2.430 -7.204 1.00 0.00 A
413
- ATOM 413 N ALA A 104 -12.813 -0.483 -6.418 1.00 0.00 A
414
- ATOM 414 CA ALA A 104 -12.633 0.054 -7.764 1.00 0.00 A
415
- ATOM 415 C ALA A 104 -11.553 -0.728 -8.524 1.00 0.00 A
416
- ATOM 416 O ALA A 104 -11.738 -1.045 -9.709 1.00 0.00 A
417
- ATOM 417 N ALA A 105 -10.453 -1.058 -7.857 1.00 0.00 A
418
- ATOM 418 CA ALA A 105 -9.410 -1.855 -8.502 1.00 0.00 A
419
- ATOM 419 C ALA A 105 -9.955 -3.232 -8.890 1.00 0.00 A
420
- ATOM 420 O ALA A 105 -9.682 -3.735 -9.981 1.00 0.00 A
421
- ATOM 421 N ALA A 106 -10.706 -3.850 -8.000 1.00 0.00 A
422
- ATOM 422 CA ALA A 106 -11.274 -5.159 -8.285 1.00 0.00 A
423
- ATOM 423 C ALA A 106 -12.200 -5.129 -9.515 1.00 0.00 A
424
- ATOM 424 O ALA A 106 -12.233 -6.088 -10.302 1.00 0.00 A
425
- ATOM 425 N ALA A 107 -12.928 -4.022 -9.701 1.00 0.00 A
426
- ATOM 426 CA ALA A 107 -13.816 -3.904 -10.825 1.00 0.00 A
427
- ATOM 427 C ALA A 107 -13.162 -3.547 -12.128 1.00 0.00 A
428
- ATOM 428 O ALA A 107 -13.733 -3.686 -13.186 1.00 0.00 A
429
- ATOM 429 N ALA A 108 -11.911 -3.099 -12.048 1.00 0.00 A
430
- ATOM 430 CA ALA A 108 -11.155 -2.736 -13.239 1.00 0.00 A
431
- ATOM 431 C ALA A 108 -10.488 -3.977 -13.844 1.00 0.00 A
432
- ATOM 432 O ALA A 108 -9.762 -4.697 -13.158 1.00 0.00 A
433
- ATOM 433 N ALA A 109 -10.752 -4.224 -15.125 1.00 0.00 A
434
- ATOM 434 CA ALA A 109 -10.212 -5.408 -15.783 1.00 0.00 A
435
- ATOM 435 C ALA A 109 -8.681 -5.371 -15.793 1.00 0.00 A
436
- ATOM 436 O ALA A 109 -8.025 -6.398 -15.581 1.00 0.00 A
437
- ATOM 437 N ALA A 110 -8.097 -4.203 -16.039 1.00 0.00 A
438
- ATOM 438 CA ALA A 110 -6.644 -4.084 -16.033 1.00 0.00 A
439
- ATOM 439 C ALA A 110 -6.086 -4.409 -14.637 1.00 0.00 A
440
- ATOM 440 O ALA A 110 -5.092 -5.124 -14.508 1.00 0.00 A
441
- ATOM 441 N ALA A 111 -6.719 -3.888 -13.592 1.00 0.00 A
442
- ATOM 442 CA ALA A 111 -6.227 -4.158 -12.232 1.00 0.00 A
443
- ATOM 443 C ALA A 111 -6.399 -5.628 -11.867 1.00 0.00 A
444
- ATOM 444 O ALA A 111 -5.513 -6.235 -11.249 1.00 0.00 A
445
- ATOM 445 N ALA A 112 -7.513 -6.225 -12.266 1.00 0.00 A
446
- ATOM 446 CA ALA A 112 -7.744 -7.653 -12.005 1.00 0.00 A
447
- ATOM 447 C ALA A 112 -6.656 -8.502 -12.679 1.00 0.00 A
448
- ATOM 448 O ALA A 112 -6.146 -9.430 -12.074 1.00 0.00 A
449
- ATOM 449 N ALA A 113 -6.320 -8.179 -13.914 1.00 0.00 A
450
- ATOM 450 CA ALA A 113 -5.274 -8.905 -14.633 1.00 0.00 A
451
- ATOM 451 C ALA A 113 -3.938 -8.747 -13.915 1.00 0.00 A
452
- ATOM 452 O ALA A 113 -3.193 -9.714 -13.762 1.00 0.00 A
453
- ATOM 453 N ALA A 114 -3.605 -7.516 -13.515 1.00 0.00 A
454
- ATOM 454 CA ALA A 114 -2.355 -7.279 -12.786 1.00 0.00 A
455
- ATOM 455 C ALA A 114 -2.301 -8.084 -11.497 1.00 0.00 A
456
- ATOM 456 O ALA A 114 -1.280 -8.685 -11.176 1.00 0.00 A
457
- ATOM 457 N ALA A 115 -3.419 -8.143 -10.778 1.00 0.00 A
458
- ATOM 458 CA ALA A 115 -3.464 -8.886 -9.525 1.00 0.00 A
459
- ATOM 459 C ALA A 115 -3.287 -10.382 -9.793 1.00 0.00 A
460
- ATOM 460 O ALA A 115 -2.548 -11.067 -9.060 1.00 0.00 A
461
- ATOM 461 N ALA A 116 -3.938 -10.894 -10.834 1.00 0.00 A
462
- ATOM 462 CA ALA A 116 -3.766 -12.298 -11.195 1.00 0.00 A
463
- ATOM 463 C ALA A 116 -2.305 -12.610 -11.539 1.00 0.00 A
464
- ATOM 464 O ALA A 116 -1.773 -13.653 -11.123 1.00 0.00 A
465
- ATOM 465 N ALA A 117 -1.648 -11.712 -12.273 1.00 0.00 A
466
- ATOM 466 CA ALA A 117 -0.243 -11.945 -12.622 1.00 0.00 A
467
- ATOM 467 C ALA A 117 0.643 -11.903 -11.380 1.00 0.00 A
468
- ATOM 468 O ALA A 117 1.563 -12.719 -11.248 1.00 0.00 A
469
- ATOM 469 N ALA A 118 0.385 -10.972 -10.465 1.00 0.00 A
470
- ATOM 470 CA ALA A 118 1.153 -10.940 -9.225 1.00 0.00 A
471
- ATOM 471 C ALA A 118 1.009 -12.250 -8.454 1.00 0.00 A
472
- ATOM 472 O ALA A 118 1.995 -12.796 -7.947 1.00 0.00 A
473
- ATOM 473 N ALA A 119 -0.222 -12.736 -8.337 1.00 0.00 A
474
- ATOM 474 CA ALA A 119 -0.451 -13.985 -7.616 1.00 0.00 A
475
- ATOM 475 C ALA A 119 0.289 -15.153 -8.275 1.00 0.00 A
476
- ATOM 476 O ALA A 119 0.894 -15.965 -7.574 1.00 0.00 A
477
- ATOM 477 N ALA A 120 0.258 -15.216 -9.611 1.00 0.00 A
478
- ATOM 478 CA ALA A 120 0.963 -16.297 -10.291 1.00 0.00 A
479
- ATOM 479 C ALA A 120 2.479 -16.157 -10.084 1.00 0.00 A
480
- ATOM 480 O ALA A 120 3.148 -17.157 -9.998 1.00 0.00 A
481
- ATOM 481 N ALA A 121 2.986 -14.983 -9.977 1.00 0.00 A
482
- ATOM 482 CA ALA A 121 4.414 -14.773 -9.758 1.00 0.00 A
483
- ATOM 483 C ALA A 121 4.839 -15.098 -8.335 1.00 0.00 A
484
- ATOM 484 O ALA A 121 6.035 -15.108 -8.049 1.00 0.00 A
485
- ATOM 485 N ALA A 122 3.890 -15.355 -7.438 1.00 0.00 A
486
- ATOM 486 CA ALA A 122 4.207 -15.766 -6.080 1.00 0.00 A
487
- ATOM 487 C ALA A 122 3.667 -14.877 -4.988 1.00 0.00 A
488
- ATOM 488 O ALA A 122 4.128 -14.975 -3.844 1.00 0.00 A
489
- ATOM 489 N ALA A 123 2.702 -14.016 -5.295 1.00 0.00 A
490
- ATOM 490 CA ALA A 123 2.116 -13.165 -4.263 1.00 0.00 A
491
- ATOM 491 C ALA A 123 1.373 -14.015 -3.241 1.00 0.00 A
492
- ATOM 492 O ALA A 123 0.609 -14.913 -3.604 1.00 0.00 A
493
- ATOM 493 N ALA A 124 1.596 -13.737 -1.959 1.00 0.00 A
494
- ATOM 494 CA ALA A 124 1.069 -14.574 -0.897 1.00 0.00 A
495
- ATOM 495 C ALA A 124 -0.309 -14.158 -0.413 1.00 0.00 A
496
- ATOM 496 O ALA A 124 -1.130 -15.005 -0.081 1.00 0.00 A
497
- ATOM 497 N ALA A 125 -0.590 -12.859 -0.364 1.00 0.00 A
498
- ATOM 498 CA ALA A 125 -1.862 -12.390 0.178 1.00 0.00 A
499
- ATOM 499 C ALA A 125 -2.220 -11.014 -0.369 1.00 0.00 A
500
- ATOM 500 O ALA A 125 -1.345 -10.174 -0.578 1.00 0.00 A
501
- ATOM 501 N ALA A 126 -3.516 -10.817 -0.586 1.00 0.00 A
502
- ATOM 502 CA ALA A 126 -4.093 -9.511 -0.909 1.00 0.00 A
503
- ATOM 503 C ALA A 126 -5.194 -9.238 0.104 1.00 0.00 A
504
- ATOM 504 O ALA A 126 -6.146 -9.987 0.222 1.00 0.00 A
505
- ATOM 505 N ALA A 127 -5.056 -8.134 0.833 1.00 0.00 A
506
- ATOM 506 CA ALA A 127 -6.002 -7.778 1.888 1.00 0.00 A
507
- ATOM 507 C ALA A 127 -6.666 -6.438 1.577 1.00 0.00 A
508
- ATOM 508 O ALA A 127 -5.989 -5.475 1.208 1.00 0.00 A
509
- ATOM 509 N ALA A 128 -7.979 -6.399 1.738 1.00 0.00 A
510
- ATOM 510 CA ALA A 128 -8.761 -5.176 1.563 1.00 0.00 A
511
- ATOM 511 C ALA A 128 -9.400 -4.805 2.900 1.00 0.00 A
512
- ATOM 512 O ALA A 128 -10.160 -5.595 3.474 1.00 0.00 A
513
- ATOM 513 N ALA A 129 -9.076 -3.617 3.397 1.00 0.00 A
514
- ATOM 514 CA ALA A 129 -9.616 -3.123 4.665 1.00 0.00 A
515
- ATOM 515 C ALA A 129 -10.505 -1.916 4.392 1.00 0.00 A
516
- ATOM 516 O ALA A 129 -10.060 -0.921 3.810 1.00 0.00 A
517
- ATOM 517 N ALA A 130 -11.746 -2.004 4.831 1.00 0.00 A
518
- ATOM 518 CA ALA A 130 -12.707 -0.929 4.612 1.00 0.00 A
519
- ATOM 519 C ALA A 130 -12.454 0.204 5.602 1.00 0.00 A
520
- ATOM 520 O ALA A 130 -12.472 0.000 6.825 1.00 0.00 A
521
- ATOM 521 N ALA A 131 -12.180 1.395 5.071 1.00 0.00 A
522
- ATOM 522 CA ALA A 131 -11.925 2.573 5.879 1.00 0.00 A
523
- ATOM 523 C ALA A 131 -12.843 3.708 5.458 1.00 0.00 A
524
- ATOM 524 O ALA A 131 -13.392 3.717 4.351 1.00 0.00 A
525
- ATOM 525 N ALA A 132 -13.001 4.677 6.354 1.00 0.00 A
526
- ATOM 526 CA ALA A 132 -13.809 5.852 6.074 1.00 0.00 A
527
- ATOM 527 C ALA A 132 -13.169 6.696 4.976 1.00 0.00 A
528
- ATOM 528 O ALA A 132 -11.980 7.013 5.033 1.00 0.00 A
529
- ATOM 529 N ALA A 133 -13.976 7.071 3.974 1.00 0.00 A
530
- ATOM 530 CA ALA A 133 -13.463 7.836 2.833 1.00 0.00 A
531
- ATOM 531 C ALA A 133 -12.832 9.148 3.275 1.00 0.00 A
532
- ATOM 532 O ALA A 133 -11.844 9.590 2.673 1.00 0.00 A
533
- ATOM 533 N ALA A 134 -13.372 9.780 4.309 1.00 0.00 A
534
- ATOM 534 CA ALA A 134 -12.835 11.084 4.761 1.00 0.00 A
535
- ATOM 535 C ALA A 134 -11.406 10.957 5.256 1.00 0.00 A
536
- ATOM 536 O ALA A 134 -10.718 11.983 5.310 1.00 0.00 A
537
- ATOM 537 N ALA A 135 -10.949 9.781 5.651 1.00 0.00 A
538
- ATOM 538 CA ALA A 135 -9.603 9.549 6.130 1.00 0.00 A
539
- ATOM 539 C ALA A 135 -8.606 9.282 4.998 1.00 0.00 A
540
- ATOM 540 O ALA A 135 -7.432 9.076 5.264 1.00 0.00 A
541
- ATOM 541 N ALA A 136 -9.072 9.277 3.752 1.00 0.00 A
542
- ATOM 542 CA ALA A 136 -8.213 9.017 2.615 1.00 0.00 A
543
- ATOM 543 C ALA A 136 -7.934 7.537 2.416 1.00 0.00 A
544
- ATOM 544 O ALA A 136 -8.593 6.659 2.975 1.00 0.00 A
545
- ATOM 545 N ALA A 137 -6.910 7.274 1.590 1.00 0.00 A
546
- ATOM 546 CA ALA A 137 -6.552 5.917 1.194 1.00 0.00 A
547
- ATOM 547 C ALA A 137 -5.086 5.657 1.475 1.00 0.00 A
548
- ATOM 548 O ALA A 137 -4.241 6.552 1.337 1.00 0.00 A
549
- ATOM 549 N ALA A 138 -4.789 4.424 1.880 1.00 0.00 A
550
- ATOM 550 CA ALA A 138 -3.422 3.982 2.134 1.00 0.00 A
551
- ATOM 551 C ALA A 138 -3.227 2.607 1.512 1.00 0.00 A
552
- ATOM 552 O ALA A 138 -4.067 1.718 1.686 1.00 0.00 A
553
- ATOM 553 N ALA A 139 -2.129 2.439 0.785 1.00 0.00 A
554
- ATOM 554 CA ALA A 139 -1.769 1.172 0.160 1.00 0.00 A
555
- ATOM 555 C ALA A 139 -0.375 0.777 0.619 1.00 0.00 A
556
- ATOM 556 O ALA A 139 0.534 1.610 0.629 1.00 0.00 A
557
- ATOM 557 N ALA A 140 -0.214 -0.489 0.997 1.00 0.00 A
558
- ATOM 558 CA ALA A 140 1.060 -1.011 1.486 1.00 0.00 A
559
- ATOM 559 C ALA A 140 1.453 -2.235 0.668 1.00 0.00 A
560
- ATOM 560 O ALA A 140 0.640 -3.141 0.468 1.00 0.00 A
561
- ATOM 561 N ALA A 141 2.702 -2.250 0.202 1.00 0.00 A
562
- ATOM 562 CA ALA A 141 3.284 -3.407 -0.475 1.00 0.00 A
563
- ATOM 563 C ALA A 141 4.457 -3.900 0.366 1.00 0.00 A
564
- ATOM 564 O ALA A 141 5.408 -3.152 0.607 1.00 0.00 A
565
- ATOM 565 N ALA A 142 4.387 -5.159 0.809 1.00 0.00 A
566
- ATOM 566 CA ALA A 142 5.412 -5.751 1.661 1.00 0.00 A
567
- ATOM 567 C ALA A 142 6.153 -6.841 0.898 1.00 0.00 A
568
- ATOM 568 O ALA A 142 5.521 -7.756 0.350 1.00 0.00 A
569
- ATOM 569 N ALA A 143 7.479 -6.752 0.881 1.00 0.00 A
570
- ATOM 570 CA ALA A 143 8.345 -7.746 0.252 1.00 0.00 A
571
- ATOM 571 C ALA A 143 9.102 -8.480 1.353 1.00 0.00 A
572
- ATOM 572 O ALA A 143 9.890 -7.866 2.085 1.00 0.00 A
573
- ATOM 573 N ALA A 144 8.852 -9.781 1.473 1.00 0.00 A
574
- ATOM 574 CA ALA A 144 9.509 -10.636 2.465 1.00 0.00 A
575
- ATOM 575 C ALA A 144 10.851 -11.138 1.940 1.00 0.00 A
576
- ATOM 576 O ALA A 144 11.068 -11.250 0.730 1.00 0.00 A
577
- ATOM 577 N ALA A 145 11.750 -11.491 2.870 1.00 0.00 A
578
- ATOM 578 CA ALA A 145 13.058 -12.003 2.489 1.00 0.00 A
579
- ATOM 579 C ALA A 145 12.872 -13.411 1.869 1.00 0.00 A
580
- ATOM 580 O ALA A 145 11.921 -14.096 2.131 1.00 0.00 A
581
- ATOM 581 N ALA A 146 13.844 -13.777 1.044 1.00 0.00 A
582
- ATOM 582 CA ALA A 146 13.794 -15.049 0.353 1.00 0.00 A
583
- ATOM 583 C ALA A 146 13.686 -16.225 1.340 1.00 0.00 A
584
- ATOM 584 O ALA A 146 12.882 -17.146 1.152 1.00 0.00 A
585
- ATOM 585 N ALA A 147 14.515 -16.199 2.372 1.00 0.00 A
586
- ATOM 586 CA ALA A 147 14.508 -17.243 3.384 1.00 0.00 A
587
- ATOM 587 C ALA A 147 13.154 -17.366 4.047 1.00 0.00 A
588
- ATOM 588 O ALA A 147 12.704 -18.460 4.312 1.00 0.00 A
589
- ATOM 589 N ALA A 148 12.501 -16.268 4.336 1.00 0.00 A
590
- ATOM 590 CA ALA A 148 11.196 -16.245 4.977 1.00 0.00 A
591
- ATOM 591 C ALA A 148 10.138 -16.832 4.033 1.00 0.00 A
592
- ATOM 592 O ALA A 148 9.321 -17.646 4.449 1.00 0.00 A
593
- ATOM 593 N ALA A 149 10.206 -16.456 2.758 1.00 0.00 A
594
- ATOM 594 CA ALA A 149 9.248 -17.039 1.771 1.00 0.00 A
595
- ATOM 595 C ALA A 149 9.451 -18.563 1.645 1.00 0.00 A
596
- ATOM 596 O ALA A 149 8.481 -19.299 1.578 1.00 0.00 A
597
- ATOM 597 N ALA A 150 10.701 -18.984 1.563 1.00 0.00 A
598
- ATOM 598 CA ALA A 150 10.969 -20.458 1.415 1.00 0.00 A
599
- ATOM 599 C ALA A 150 10.469 -21.193 2.626 1.00 0.00 A
600
- ATOM 600 O ALA A 150 9.961 -22.317 2.480 1.00 0.00 A
601
- ATOM 601 N ALA A 151 10.572 -20.642 3.819 1.00 0.00 A
602
- ATOM 602 CA ALA A 151 10.113 -21.311 5.034 1.00 0.00 A
603
- ATOM 603 C ALA A 151 8.575 -21.440 5.019 1.00 0.00 A
604
- ATOM 604 O ALA A 151 8.021 -22.550 5.401 1.00 0.00 A
605
- ATOM 605 N ALA A 152 7.928 -20.265 4.537 1.00 0.00 A
606
- ATOM 606 CA ALA A 152 6.474 -20.338 4.448 1.00 0.00 A
607
- ATOM 607 C ALA A 152 6.007 -21.351 3.400 1.00 0.00 A
608
- ATOM 608 O ALA A 152 5.041 -22.092 3.658 1.00 0.00 A
609
- ATOM 609 N ALA A 153 6.699 -21.414 2.273 1.00 0.00 A
610
- ATOM 610 CA ALA A 153 6.356 -22.365 1.256 1.00 0.00 A
611
- ATOM 611 C ALA A 153 6.512 -23.906 1.779 1.00 0.00 A
612
- ATOM 612 O ALA A 153 5.669 -24.701 1.512 1.00 0.00 A
613
- ATOM 613 N ALA A 154 7.572 -24.158 2.504 1.00 0.00 A
614
- ATOM 614 CA ALA A 154 7.783 -25.439 3.118 1.00 0.00 A
615
- ATOM 615 C ALA A 154 6.659 -25.765 4.061 1.00 0.00 A
616
- ATOM 616 O ALA A 154 6.189 -26.964 4.054 1.00 0.00 A
617
- ATOM 617 N ALA A 155 6.217 -24.801 4.888 1.00 0.00 A
618
- ATOM 618 CA ALA A 155 5.140 -25.124 5.828 1.00 0.00 A
619
- ATOM 619 C ALA A 155 3.843 -25.463 5.097 1.00 0.00 A
620
- ATOM 620 O ALA A 155 3.113 -26.398 5.476 1.00 0.00 A
621
- ATOM 621 N ALA A 156 3.533 -24.695 4.040 1.00 0.00 A
622
- ATOM 622 CA ALA A 156 2.318 -24.954 3.267 1.00 0.00 A
623
- ATOM 623 C ALA A 156 2.372 -26.333 2.594 1.00 0.00 A
624
- ATOM 624 O ALA A 156 1.369 -27.088 2.539 1.00 0.00 A
625
- ATOM 625 N ALA A 157 3.538 -26.676 2.067 1.00 0.00 A
626
- ATOM 626 CA ALA A 157 3.673 -28.095 1.458 1.00 0.00 A
627
- ATOM 627 C ALA A 157 3.383 -29.123 2.503 1.00 0.00 A
628
- ATOM 628 O ALA A 157 2.694 -30.108 2.196 1.00 0.00 A
629
- ATOM 629 N ALA A 158 3.926 -28.957 3.712 1.00 0.00 A
630
- ATOM 630 CA ALA A 158 3.693 -29.944 4.754 1.00 0.00 A
631
- ATOM 631 C ALA A 158 2.223 -29.994 5.162 1.00 0.00 A
632
- ATOM 632 O ALA A 158 1.694 -31.099 5.384 1.00 0.00 A
633
- ATOM 633 N ALA A 159 1.548 -28.849 5.249 1.00 0.00 A
634
- ATOM 634 CA ALA A 159 0.156 -28.905 5.680 1.00 0.00 A
635
- ATOM 635 C ALA A 159 -0.757 -29.531 4.639 1.00 0.00 A
636
- ATOM 636 O ALA A 159 -1.747 -30.179 5.012 1.00 0.00 A
637
- ATOM 637 N ALA A 160 -0.430 -29.387 3.354 1.00 0.00 A
638
- ATOM 638 CA ALA A 160 -1.234 -29.962 2.296 1.00 0.00 A
639
- ATOM 639 C ALA A 160 -1.214 -31.511 2.417 1.00 0.00 A
640
- ATOM 640 O ALA A 160 -2.345 -32.115 2.280 1.00 0.00 A
641
  TER
642
  END
 
1
+ ATOM 1 N ALA A 1 13.882 7.350 -8.605 1.00 0.00 A
2
+ ATOM 2 CA ALA A 1 12.808 6.435 -8.091 1.00 0.00 A
3
+ ATOM 3 C ALA A 1 11.426 6.864 -8.571 1.00 0.00 A
4
+ ATOM 4 O ALA A 1 11.217 8.047 -8.906 1.00 0.00 A
5
+ ATOM 5 N ALA A 2 10.494 5.920 -8.618 1.00 0.00 A
6
+ ATOM 6 CA ALA A 2 9.134 6.205 -9.068 1.00 0.00 A
7
+ ATOM 7 C ALA A 2 8.494 7.300 -8.209 1.00 0.00 A
8
+ ATOM 8 O ALA A 2 7.883 8.247 -8.729 1.00 0.00 A
9
+ ATOM 9 N ALA A 3 8.652 7.182 -6.894 1.00 0.00 A
10
+ ATOM 10 CA ALA A 3 8.096 8.156 -5.966 1.00 0.00 A
11
+ ATOM 11 C ALA A 3 9.108 9.275 -5.701 1.00 0.00 A
12
+ ATOM 12 O ALA A 3 10.164 9.024 -5.124 1.00 0.00 A
13
+ ATOM 13 N ALA A 4 8.772 10.477 -6.125 1.00 0.00 A
14
+ ATOM 14 CA ALA A 4 9.642 11.642 -5.941 1.00 0.00 A
15
+ ATOM 15 C ALA A 4 9.702 12.061 -4.478 1.00 0.00 A
16
+ ATOM 16 O ALA A 4 8.708 11.992 -3.759 1.00 0.00 A
17
+ ATOM 17 N ALA A 5 10.874 12.519 -4.042 1.00 0.00 A
18
+ ATOM 18 CA ALA A 5 11.027 12.965 -2.660 1.00 0.00 A
19
+ ATOM 19 C ALA A 5 10.076 14.115 -2.346 1.00 0.00 A
20
+ ATOM 20 O ALA A 5 9.475 14.180 -1.271 1.00 0.00 A
21
+ ATOM 21 N ALA A 6 9.922 15.050 -3.286 1.00 0.00 A
22
+ ATOM 22 CA ALA A 6 9.020 16.153 -3.090 1.00 0.00 A
23
+ ATOM 23 C ALA A 6 7.576 15.655 -2.918 1.00 0.00 A
24
+ ATOM 24 O ALA A 6 6.852 16.176 -2.066 1.00 0.00 A
25
+ ATOM 25 N ALA A 7 7.158 14.757 -3.741 1.00 0.00 A
26
+ ATOM 26 CA ALA A 7 5.818 14.146 -3.658 1.00 0.00 A
27
+ ATOM 27 C ALA A 7 5.612 13.461 -2.310 1.00 0.00 A
28
+ ATOM 28 O ALA A 7 4.565 13.619 -1.673 1.00 0.00 A
29
+ ATOM 29 N ALA A 8 6.611 12.707 -1.875 1.00 0.00 A
30
+ ATOM 30 CA ALA A 8 6.531 11.987 -0.604 1.00 0.00 A
31
+ ATOM 31 C ALA A 8 6.357 12.984 0.537 1.00 0.00 A
32
+ ATOM 32 O ALA A 8 5.533 12.792 1.435 1.00 0.00 A
33
+ ATOM 33 N ALA A 9 7.137 14.067 0.511 1.00 0.00 A
34
+ ATOM 34 CA ALA A 9 7.060 15.066 1.573 1.00 0.00 A
35
+ ATOM 35 C ALA A 9 5.705 15.789 1.575 1.00 0.00 A
36
+ ATOM 36 O ALA A 9 5.140 16.023 2.634 1.00 0.00 A
37
+ ATOM 37 N ALA A 10 5.176 16.056 0.382 1.00 0.00 A
38
+ ATOM 38 CA ALA A 10 3.865 16.710 0.258 1.00 0.00 A
39
+ ATOM 39 C ALA A 10 2.783 15.816 0.842 1.00 0.00 A
40
+ ATOM 40 O ALA A 10 1.884 16.196 1.546 1.00 0.00 A
41
+ ATOM 41 N ALA A 11 2.877 14.539 0.515 1.00 0.00 A
42
+ ATOM 42 CA ALA A 11 1.943 13.509 0.972 1.00 0.00 A
43
+ ATOM 43 C ALA A 11 1.984 13.381 2.482 1.00 0.00 A
44
+ ATOM 44 O ALA A 11 0.961 13.494 3.167 1.00 0.00 A
45
+ ATOM 45 N ALA A 12 3.193 13.266 3.004 1.00 0.00 A
46
+ ATOM 46 CA ALA A 12 3.369 13.137 4.478 1.00 0.00 A
47
+ ATOM 47 C ALA A 12 2.768 14.312 5.202 1.00 0.00 A
48
+ ATOM 48 O ALA A 12 2.119 14.171 6.221 1.00 0.00 A
49
+ ATOM 49 N ALA A 13 2.979 15.540 4.671 1.00 0.00 A
50
+ ATOM 50 CA ALA A 13 2.474 16.737 5.348 1.00 0.00 A
51
+ ATOM 51 C ALA A 13 0.971 16.919 5.242 1.00 0.00 A
52
+ ATOM 52 O ALA A 13 0.366 17.580 6.071 1.00 0.00 A
53
+ ATOM 53 N ALA A 14 0.368 16.282 4.251 1.00 0.00 A
54
+ ATOM 54 CA ALA A 14 -1.067 16.405 4.018 1.00 0.00 A
55
+ ATOM 55 C ALA A 14 -1.911 15.246 4.526 1.00 0.00 A
56
+ ATOM 56 O ALA A 14 -3.121 15.320 4.734 1.00 0.00 A
57
+ ATOM 57 N ALA A 15 -1.270 14.083 4.781 1.00 0.00 A
58
+ ATOM 58 CA ALA A 15 -1.995 12.886 5.159 1.00 0.00 A
59
+ ATOM 59 C ALA A 15 -1.213 12.053 6.185 1.00 0.00 A
60
+ ATOM 60 O ALA A 15 -0.049 12.347 6.482 1.00 0.00 A
61
+ ATOM 61 N ALA A 16 -1.857 11.023 6.700 1.00 0.00 A
62
+ ATOM 62 CA ALA A 16 -1.226 10.132 7.659 1.00 0.00 A
63
+ ATOM 63 C ALA A 16 -0.192 9.270 6.929 1.00 0.00 A
64
+ ATOM 64 O ALA A 16 -0.494 8.631 5.939 1.00 0.00 A
65
+ ATOM 65 N ALA A 17 1.026 9.267 7.460 1.00 0.00 A
66
+ ATOM 66 CA ALA A 17 2.099 8.497 6.834 1.00 0.00 A
67
+ ATOM 67 C ALA A 17 2.594 7.342 7.684 1.00 0.00 A
68
+ ATOM 68 O ALA A 17 2.908 7.509 8.855 1.00 0.00 A
69
+ ATOM 69 N ALA A 18 2.664 6.158 7.083 1.00 0.00 A
70
+ ATOM 70 CA ALA A 18 3.130 4.946 7.762 1.00 0.00 A
71
+ ATOM 71 C ALA A 18 4.448 4.528 7.132 1.00 0.00 A
72
+ ATOM 72 O ALA A 18 4.581 4.526 5.894 1.00 0.00 A
73
+ ATOM 73 N ALA A 19 5.410 4.152 7.955 1.00 0.00 A
74
+ ATOM 74 CA ALA A 19 6.713 3.724 7.456 1.00 0.00 A
75
+ ATOM 75 C ALA A 19 7.188 2.436 8.120 1.00 0.00 A
76
+ ATOM 76 O ALA A 19 6.880 2.189 9.295 1.00 0.00 A
77
+ ATOM 77 N ALA A 20 7.933 1.640 7.368 1.00 0.00 A
78
+ ATOM 78 CA ALA A 20 8.471 0.385 7.882 1.00 0.00 A
79
+ ATOM 79 C ALA A 20 7.404 -0.546 8.435 1.00 0.00 A
80
+ ATOM 80 O ALA A 20 7.601 -1.204 9.458 1.00 0.00 A
81
+ ATOM 81 N ALA A 21 6.261 -0.596 7.751 1.00 0.00 A
82
+ ATOM 82 CA ALA A 21 5.150 -1.443 8.174 1.00 0.00 A
83
+ ATOM 83 C ALA A 21 5.483 -2.926 8.036 1.00 0.00 A
84
+ ATOM 84 O ALA A 21 5.911 -3.373 6.965 1.00 0.00 A
85
+ ATOM 85 N ALA A 22 5.285 -3.678 9.115 1.00 0.00 A
86
+ ATOM 86 CA ALA A 22 5.526 -5.117 9.108 1.00 0.00 A
87
+ ATOM 87 C ALA A 22 4.171 -5.796 9.280 1.00 0.00 A
88
+ ATOM 88 O ALA A 22 3.543 -5.698 10.337 1.00 0.00 A
89
+ ATOM 89 N ALA A 23 3.714 -6.484 8.240 1.00 0.00 A
90
+ ATOM 90 CA ALA A 23 2.402 -7.111 8.264 1.00 0.00 A
91
+ ATOM 91 C ALA A 23 2.397 -8.529 8.844 1.00 0.00 A
92
+ ATOM 92 O ALA A 23 3.241 -9.362 8.501 1.00 0.00 A
93
+ ATOM 93 N ALA A 24 1.430 -8.773 9.724 1.00 0.00 A
94
+ ATOM 94 CA ALA A 24 1.253 -10.060 10.359 1.00 0.00 A
95
+ ATOM 95 C ALA A 24 -0.240 -10.352 10.432 1.00 0.00 A
96
+ ATOM 96 O ALA A 24 -1.061 -9.437 10.332 1.00 0.00 A
97
+ ATOM 97 N ALA A 25 -0.606 -11.624 10.616 1.00 0.00 A
98
+ ATOM 98 CA ALA A 25 -2.012 -11.982 10.703 1.00 0.00 A
99
+ ATOM 99 C ALA A 25 -2.716 -11.249 11.861 1.00 0.00 A
100
+ ATOM 100 O ALA A 25 -3.838 -10.762 11.689 1.00 0.00 A
101
+ ATOM 101 N ALA A 26 -2.057 -11.193 13.004 1.00 0.00 A
102
+ ATOM 102 CA ALA A 26 -2.664 -10.489 14.160 1.00 0.00 A
103
+ ATOM 103 C ALA A 26 -2.938 -9.030 13.851 1.00 0.00 A
104
+ ATOM 104 O ALA A 26 -3.969 -8.482 14.286 1.00 0.00 A
105
+ ATOM 105 N ALA A 27 -2.028 -8.364 13.147 1.00 0.00 A
106
+ ATOM 106 CA ALA A 27 -2.228 -6.947 12.865 1.00 0.00 A
107
+ ATOM 107 C ALA A 27 -3.374 -6.787 11.864 1.00 0.00 A
108
+ ATOM 108 O ALA A 27 -4.186 -5.880 12.032 1.00 0.00 A
109
+ ATOM 109 N ALA A 28 -3.428 -7.686 10.893 1.00 0.00 A
110
+ ATOM 110 CA ALA A 28 -4.503 -7.646 9.910 1.00 0.00 A
111
+ ATOM 111 C ALA A 28 -5.866 -7.788 10.593 1.00 0.00 A
112
+ ATOM 112 O ALA A 28 -6.811 -7.065 10.275 1.00 0.00 A
113
+ ATOM 113 N ALA A 29 -5.949 -8.724 11.534 1.00 0.00 A
114
+ ATOM 114 CA ALA A 29 -7.191 -8.957 12.274 1.00 0.00 A
115
+ ATOM 115 C ALA A 29 -7.582 -7.691 13.046 1.00 0.00 A
116
+ ATOM 116 O ALA A 29 -8.742 -7.309 13.063 1.00 0.00 A
117
+ ATOM 117 N ALA A 30 -6.599 -7.025 13.615 1.00 0.00 A
118
+ ATOM 118 CA ALA A 30 -6.874 -5.800 14.367 1.00 0.00 A
119
+ ATOM 119 C ALA A 30 -7.384 -4.715 13.439 1.00 0.00 A
120
+ ATOM 120 O ALA A 30 -8.355 -4.018 13.732 1.00 0.00 A
121
+ ATOM 121 N ALA A 31 -6.742 -4.577 12.292 1.00 0.00 A
122
+ ATOM 122 CA ALA A 31 -7.172 -3.596 11.311 1.00 0.00 A
123
+ ATOM 123 C ALA A 31 -8.592 -3.848 10.816 1.00 0.00 A
124
+ ATOM 124 O ALA A 31 -9.391 -2.927 10.769 1.00 0.00 A
125
+ ATOM 125 N ALA A 32 -8.909 -5.110 10.526 1.00 0.00 A
126
+ ATOM 126 CA ALA A 32 -10.224 -5.480 10.091 1.00 0.00 A
127
+ ATOM 127 C ALA A 32 -11.264 -5.154 11.153 1.00 0.00 A
128
+ ATOM 128 O ALA A 32 -12.363 -4.656 10.851 1.00 0.00 A
129
+ ATOM 129 N ALA A 33 -10.945 -5.434 12.398 1.00 0.00 A
130
+ ATOM 130 CA ALA A 33 -11.898 -5.145 13.497 1.00 0.00 A
131
+ ATOM 131 C ALA A 33 -12.134 -3.644 13.597 1.00 0.00 A
132
+ ATOM 132 O ALA A 33 -13.310 -3.214 13.853 1.00 0.00 A
133
+ ATOM 133 N ALA A 34 -11.067 -2.845 13.463 1.00 0.00 A
134
+ ATOM 134 CA ALA A 34 -11.217 -1.396 13.539 1.00 0.00 A
135
+ ATOM 135 C ALA A 34 -12.113 -0.897 12.391 1.00 0.00 A
136
+ ATOM 136 O ALA A 34 -12.928 -0.011 12.597 1.00 0.00 A
137
+ ATOM 137 N ALA A 35 -11.945 -1.461 11.196 1.00 0.00 A
138
+ ATOM 138 CA ALA A 35 -12.753 -1.066 10.060 1.00 0.00 A
139
+ ATOM 139 C ALA A 35 -14.201 -1.415 10.323 1.00 0.00 A
140
+ ATOM 140 O ALA A 35 -15.138 -0.630 10.051 1.00 0.00 A
141
+ ATOM 141 N ALA A 36 -14.438 -2.610 10.855 1.00 0.00 A
142
+ ATOM 142 CA ALA A 36 -15.740 -3.034 11.129 1.00 0.00 A
143
+ ATOM 143 C ALA A 36 -16.521 -2.108 12.155 1.00 0.00 A
144
+ ATOM 144 O ALA A 36 -17.668 -1.967 12.210 1.00 0.00 A
145
+ ATOM 145 N ALA A 37 -15.663 -1.512 12.996 1.00 0.00 A
146
+ ATOM 146 CA ALA A 37 -16.187 -0.583 13.947 1.00 0.00 A
147
+ ATOM 147 C ALA A 37 -16.267 0.831 13.466 1.00 0.00 A
148
+ ATOM 148 O ALA A 37 -16.639 1.770 14.128 1.00 0.00 A
149
+ ATOM 149 N ALA A 38 -15.933 0.978 12.166 1.00 0.00 A
150
+ ATOM 150 CA ALA A 38 -16.035 2.268 11.510 1.00 0.00 A
151
+ ATOM 151 C ALA A 38 -14.735 3.106 11.585 1.00 0.00 A
152
+ ATOM 152 O ALA A 38 -14.797 4.304 11.281 1.00 0.00 A
153
+ ATOM 153 N ALA A 39 -13.641 2.465 11.908 1.00 0.00 A
154
+ ATOM 154 CA ALA A 39 -12.342 3.134 11.954 1.00 0.00 A
155
+ ATOM 155 C ALA A 39 -11.456 2.735 10.795 1.00 0.00 A
156
+ ATOM 156 O ALA A 39 -11.118 1.567 10.620 1.00 0.00 A
157
+ ATOM 157 N ALA A 40 -11.079 3.709 9.985 1.00 0.00 A
158
+ ATOM 158 CA ALA A 40 -10.238 3.457 8.810 1.00 0.00 A
159
+ ATOM 159 C ALA A 40 -8.778 3.283 9.243 1.00 0.00 A
160
+ ATOM 160 O ALA A 40 -8.218 4.168 9.900 1.00 0.00 A
161
+ ATOM 161 N ALA A 41 -8.188 2.149 8.869 1.00 0.00 A
162
+ ATOM 162 CA ALA A 41 -6.816 1.852 9.213 1.00 0.00 A
163
+ ATOM 163 C ALA A 41 -6.114 1.292 7.973 1.00 0.00 A
164
+ ATOM 164 O ALA A 41 -6.262 0.116 7.641 1.00 0.00 A
165
+ ATOM 165 N ALA A 42 -5.348 2.146 7.291 1.00 0.00 A
166
+ ATOM 166 CA ALA A 42 -4.636 1.749 6.086 1.00 0.00 A
167
+ ATOM 167 C ALA A 42 -3.649 0.608 6.322 1.00 0.00 A
168
+ ATOM 168 O ALA A 42 -3.464 -0.256 5.445 1.00 0.00 A
169
+ ATOM 169 N ALA A 43 -2.995 0.617 7.481 1.00 0.00 A
170
+ ATOM 170 CA ALA A 43 -2.036 -0.437 7.801 1.00 0.00 A
171
+ ATOM 171 C ALA A 43 -2.748 -1.785 7.875 1.00 0.00 A
172
+ ATOM 172 O ALA A 43 -2.246 -2.804 7.405 1.00 0.00 A
173
+ ATOM 173 N ALA A 44 -3.934 -1.789 8.488 1.00 0.00 A
174
+ ATOM 174 CA ALA A 44 -4.700 -3.016 8.618 1.00 0.00 A
175
+ ATOM 175 C ALA A 44 -5.148 -3.537 7.269 1.00 0.00 A
176
+ ATOM 176 O ALA A 44 -5.174 -4.746 7.028 1.00 0.00 A
177
+ ATOM 177 N ALA A 45 -5.499 -2.622 6.375 1.00 0.00 A
178
+ ATOM 178 CA ALA A 45 -5.918 -3.010 5.023 1.00 0.00 A
179
+ ATOM 179 C ALA A 45 -4.735 -3.609 4.276 1.00 0.00 A
180
+ ATOM 180 O ALA A 45 -4.846 -4.635 3.621 1.00 0.00 A
181
+ ATOM 181 N ALA A 46 -3.577 -2.961 4.390 1.00 0.00 A
182
+ ATOM 182 CA ALA A 46 -2.370 -3.450 3.727 1.00 0.00 A
183
+ ATOM 183 C ALA A 46 -2.035 -4.852 4.245 1.00 0.00 A
184
+ ATOM 184 O ALA A 46 -1.722 -5.750 3.455 1.00 0.00 A
185
+ ATOM 185 N ALA A 47 -2.112 -5.040 5.555 1.00 0.00 A
186
+ ATOM 186 CA ALA A 47 -1.816 -6.339 6.159 1.00 0.00 A
187
+ ATOM 187 C ALA A 47 -2.774 -7.409 5.648 1.00 0.00 A
188
+ ATOM 188 O ALA A 47 -2.353 -8.537 5.341 1.00 0.00 A
189
+ ATOM 189 N ALA A 48 -4.058 -7.074 5.540 1.00 0.00 A
190
+ ATOM 190 CA ALA A 48 -5.033 -8.046 5.039 1.00 0.00 A
191
+ ATOM 191 C ALA A 48 -4.763 -8.388 3.571 1.00 0.00 A
192
+ ATOM 192 O ALA A 48 -4.857 -9.545 3.171 1.00 0.00 A
193
+ ATOM 193 N ALA A 49 -4.458 -7.371 2.770 1.00 0.00 A
194
+ ATOM 194 CA ALA A 49 -4.169 -7.601 1.352 1.00 0.00 A
195
+ ATOM 195 C ALA A 49 -2.955 -8.510 1.216 1.00 0.00 A
196
+ ATOM 196 O ALA A 49 -2.948 -9.447 0.405 1.00 0.00 A
197
+ ATOM 197 N ALA A 50 -1.917 -8.245 2.012 1.00 0.00 A
198
+ ATOM 198 CA ALA A 50 -0.699 -9.051 1.967 1.00 0.00 A
199
+ ATOM 199 C ALA A 50 -0.998 -10.500 2.335 1.00 0.00 A
200
+ ATOM 200 O ALA A 50 -0.501 -11.431 1.685 1.00 0.00 A
201
+ ATOM 201 N ALA A 51 -1.811 -10.696 3.356 1.00 0.00 A
202
+ ATOM 202 CA ALA A 51 -2.149 -12.051 3.778 1.00 0.00 A
203
+ ATOM 203 C ALA A 51 -2.911 -12.805 2.693 1.00 0.00 A
204
+ ATOM 204 O ALA A 51 -2.662 -13.985 2.454 1.00 0.00 A
205
+ ATOM 205 N ALA A 52 -3.847 -12.128 2.046 1.00 0.00 A
206
+ ATOM 206 CA ALA A 52 -4.618 -12.750 0.972 1.00 0.00 A
207
+ ATOM 207 C ALA A 52 -3.705 -13.158 -0.180 1.00 0.00 A
208
+ ATOM 208 O ALA A 52 -3.819 -14.249 -0.731 1.00 0.00 A
209
+ ATOM 209 N ALA A 53 -2.798 -12.254 -0.548 1.00 0.00 A
210
+ ATOM 210 CA ALA A 53 -1.856 -12.527 -1.625 1.00 0.00 A
211
+ ATOM 211 C ALA A 53 -0.988 -13.736 -1.282 1.00 0.00 A
212
+ ATOM 212 O ALA A 53 -0.778 -14.619 -2.113 1.00 0.00 A
213
+ ATOM 213 N ALA A 54 -0.480 -13.761 -0.057 1.00 0.00 A
214
+ ATOM 214 CA ALA A 54 0.355 -14.862 0.393 1.00 0.00 A
215
+ ATOM 215 C ALA A 54 -0.409 -16.187 0.355 1.00 0.00 A
216
+ ATOM 216 O ALA A 54 0.134 -17.224 -0.055 1.00 0.00 A
217
+ ATOM 217 N ALA A 55 -1.654 -16.171 0.797 1.00 0.00 A
218
+ ATOM 218 CA ALA A 55 -2.469 -17.364 0.796 1.00 0.00 A
219
+ ATOM 219 C ALA A 55 -2.708 -17.896 -0.621 1.00 0.00 A
220
+ ATOM 220 O ALA A 55 -2.701 -19.083 -0.847 1.00 0.00 A
221
+ ATOM 221 N ALA A 56 -2.924 -16.974 -1.555 1.00 0.00 A
222
+ ATOM 222 CA ALA A 56 -3.182 -17.335 -2.951 1.00 0.00 A
223
+ ATOM 223 C ALA A 56 -1.922 -17.819 -3.665 1.00 0.00 A
224
+ ATOM 224 O ALA A 56 -1.870 -18.939 -4.182 1.00 0.00 A
225
+ ATOM 225 N ALA A 57 -0.917 -16.952 -3.690 1.00 0.00 A
226
+ ATOM 226 CA ALA A 57 0.347 -17.228 -4.372 1.00 0.00 A
227
+ ATOM 227 C ALA A 57 1.541 -16.712 -3.579 1.00 0.00 A
228
+ ATOM 228 O ALA A 57 2.434 -16.077 -4.133 1.00 0.00 A
229
+ ATOM 229 N ALA A 58 1.555 -17.013 -2.290 1.00 0.00 A
230
+ ATOM 230 CA ALA A 58 2.633 -16.568 -1.427 1.00 0.00 A
231
+ ATOM 231 C ALA A 58 4.026 -16.973 -1.875 1.00 0.00 A
232
+ ATOM 232 O ALA A 58 4.963 -16.170 -1.792 1.00 0.00 A
233
+ ATOM 233 N ALA A 59 4.163 -18.207 -2.351 1.00 0.00 A
234
+ ATOM 234 CA ALA A 59 5.455 -18.694 -2.796 1.00 0.00 A
235
+ ATOM 235 C ALA A 59 6.010 -17.991 -4.024 1.00 0.00 A
236
+ ATOM 236 O ALA A 59 7.216 -17.756 -4.120 1.00 0.00 A
237
+ ATOM 237 N ALA A 60 5.131 -17.633 -4.951 1.00 0.00 A
238
+ ATOM 238 CA ALA A 60 5.556 -17.024 -6.202 1.00 0.00 A
239
+ ATOM 239 C ALA A 60 5.284 -15.528 -6.342 1.00 0.00 A
240
+ ATOM 240 O ALA A 60 5.778 -14.908 -7.277 1.00 0.00 A
241
+ ATOM 241 N ALA A 61 4.502 -14.979 -5.429 1.00 0.00 A
242
+ ATOM 242 CA ALA A 61 4.153 -13.563 -5.496 1.00 0.00 A
243
+ ATOM 243 C ALA A 61 4.854 -12.744 -4.414 1.00 0.00 A
244
+ ATOM 244 O ALA A 61 4.570 -12.898 -3.229 1.00 0.00 A
245
+ ATOM 245 N ALA A 62 5.771 -11.863 -4.833 1.00 0.00 A
246
+ ATOM 246 CA ALA A 62 6.501 -11.031 -3.888 1.00 0.00 A
247
+ ATOM 247 C ALA A 62 5.612 -9.895 -3.399 1.00 0.00 A
248
+ ATOM 248 O ALA A 62 5.677 -9.496 -2.234 1.00 0.00 A
249
+ ATOM 249 N ALA A 63 4.790 -9.365 -4.299 1.00 0.00 A
250
+ ATOM 250 CA ALA A 63 3.885 -8.278 -3.962 1.00 0.00 A
251
+ ATOM 251 C ALA A 63 2.485 -8.553 -4.503 1.00 0.00 A
252
+ ATOM 252 O ALA A 63 2.323 -9.100 -5.589 1.00 0.00 A
253
+ ATOM 253 N ALA A 64 1.480 -8.168 -3.724 1.00 0.00 A
254
+ ATOM 254 CA ALA A 64 0.091 -8.342 -4.122 1.00 0.00 A
255
+ ATOM 255 C ALA A 64 -0.640 -7.014 -3.969 1.00 0.00 A
256
+ ATOM 256 O ALA A 64 -0.146 -6.091 -3.316 1.00 0.00 A
257
+ ATOM 257 N ALA A 65 -1.817 -6.918 -4.574 1.00 0.00 A
258
+ ATOM 258 CA ALA A 65 -2.625 -5.710 -4.499 1.00 0.00 A
259
+ ATOM 259 C ALA A 65 -2.855 -5.304 -3.046 1.00 0.00 A
260
+ ATOM 260 O ALA A 65 -3.147 -6.150 -2.193 1.00 0.00 A
261
+ ATOM 261 N ALA A 66 -2.713 -4.013 -2.768 1.00 0.00 A
262
+ ATOM 262 CA ALA A 66 -2.918 -3.508 -1.424 1.00 0.00 A
263
+ ATOM 263 C ALA A 66 -1.779 -3.752 -0.457 1.00 0.00 A
264
+ ATOM 264 O ALA A 66 -1.934 -3.536 0.741 1.00 0.00 A
265
+ ATOM 265 N ALA A 67 -0.633 -4.200 -0.957 1.00 0.00 A
266
+ ATOM 266 CA ALA A 67 0.514 -4.462 -0.091 1.00 0.00 A
267
+ ATOM 267 C ALA A 67 1.126 -3.169 0.434 1.00 0.00 A
268
+ ATOM 268 O ALA A 67 0.939 -2.095 -0.138 1.00 0.00 A
269
+ ATOM 269 N ALA A 68 1.867 -3.282 1.535 1.00 0.00 A
270
+ ATOM 270 CA ALA A 68 2.535 -2.129 2.119 1.00 0.00 A
271
+ ATOM 271 C ALA A 68 3.613 -1.658 1.151 1.00 0.00 A
272
+ ATOM 272 O ALA A 68 4.158 -2.455 0.387 1.00 0.00 A
273
+ ATOM 273 N ALA A 69 3.916 -0.366 1.186 1.00 0.00 A
274
+ ATOM 274 CA ALA A 69 4.928 0.185 0.299 1.00 0.00 A
275
+ ATOM 275 C ALA A 69 6.285 -0.478 0.438 1.00 0.00 A
276
+ ATOM 276 O ALA A 69 6.961 -0.741 -0.558 1.00 0.00 A
277
+ ATOM 277 N ALA A 70 6.693 -0.753 1.668 1.00 0.00 A
278
+ ATOM 278 CA ALA A 70 7.984 -1.383 1.916 1.00 0.00 A
279
+ ATOM 279 C ALA A 70 8.059 -2.765 1.274 1.00 0.00 A
280
+ ATOM 280 O ALA A 70 9.078 -3.127 0.679 1.00 0.00 A
281
+ ATOM 281 N ALA A 71 6.987 -3.537 1.397 1.00 0.00 A
282
+ ATOM 282 CA ALA A 71 6.957 -4.874 0.811 1.00 0.00 A
283
+ ATOM 283 C ALA A 71 7.030 -4.781 -0.712 1.00 0.00 A
284
+ ATOM 284 O ALA A 71 7.736 -5.553 -1.358 1.00 0.00 A
285
+ ATOM 285 N ALA A 72 6.291 -3.834 -1.281 1.00 0.00 A
286
+ ATOM 286 CA ALA A 72 6.294 -3.647 -2.726 1.00 0.00 A
287
+ ATOM 287 C ALA A 72 7.704 -3.302 -3.206 1.00 0.00 A
288
+ ATOM 288 O ALA A 72 8.185 -3.854 -4.201 1.00 0.00 A
289
+ ATOM 289 N ALA A 73 8.360 -2.396 -2.498 1.00 0.00 A
290
+ ATOM 290 CA ALA A 73 9.712 -1.985 -2.861 1.00 0.00 A
291
+ ATOM 291 C ALA A 73 10.674 -3.166 -2.822 1.00 0.00 A
292
+ ATOM 292 O ALA A 73 11.497 -3.340 -3.726 1.00 0.00 A
293
+ ATOM 293 N ALA A 74 10.584 -3.973 -1.774 1.00 0.00 A
294
+ ATOM 294 CA ALA A 74 11.450 -5.136 -1.637 1.00 0.00 A
295
+ ATOM 295 C ALA A 74 11.214 -6.111 -2.788 1.00 0.00 A
296
+ ATOM 296 O ALA A 74 12.158 -6.647 -3.361 1.00 0.00 A
297
+ ATOM 297 N ALA A 75 9.947 -6.334 -3.117 1.00 0.00 A
298
+ ATOM 298 CA ALA A 75 9.601 -7.246 -4.200 1.00 0.00 A
299
+ ATOM 299 C ALA A 75 10.132 -6.718 -5.527 1.00 0.00 A
300
+ ATOM 300 O ALA A 75 10.709 -7.462 -6.318 1.00 0.00 A
301
+ ATOM 301 N ALA A 76 9.964 -5.420 -5.761 1.00 0.00 A
302
+ ATOM 302 CA ALA A 76 10.452 -4.814 -6.997 1.00 0.00 A
303
+ ATOM 303 C ALA A 76 11.964 -4.963 -7.123 1.00 0.00 A
304
+ ATOM 304 O ALA A 76 12.477 -5.283 -8.196 1.00 0.00 A
305
+ ATOM 305 N ALA A 77 12.678 -4.727 -6.028 1.00 0.00 A
306
+ ATOM 306 CA ALA A 77 14.141 -4.847 -6.042 1.00 0.00 A
307
+ ATOM 307 C ALA A 77 14.558 -6.277 -6.373 1.00 0.00 A
308
+ ATOM 308 O ALA A 77 15.505 -6.493 -7.143 1.00 0.00 A
309
+ ATOM 309 N ALA A 78 13.869 -7.246 -5.786 1.00 0.00 A
310
+ ATOM 310 CA ALA A 78 14.194 -8.654 -6.049 1.00 0.00 A
311
+ ATOM 311 C ALA A 78 13.945 -8.965 -7.520 1.00 0.00 A
312
+ ATOM 312 O ALA A 78 14.783 -9.626 -8.166 1.00 0.00 A
313
+ ATOM 313 N ALA A 79 12.830 -8.500 -8.052 1.00 0.00 A
314
+ ATOM 314 CA ALA A 79 12.502 -8.724 -9.453 1.00 0.00 A
315
+ ATOM 315 C ALA A 79 13.549 -8.097 -10.367 1.00 0.00 A
316
+ ATOM 316 O ALA A 79 14.010 -8.708 -11.338 1.00 0.00 A
317
+ ATOM 317 N ALA A 80 13.948 -6.873 -10.044 1.00 0.00 A
318
+ ATOM 318 CA ALA A 80 14.937 -6.164 -10.844 1.00 0.00 A
319
+ ATOM 319 C ALA A 80 16.264 -6.920 -10.856 1.00 0.00 A
320
+ ATOM 320 O ALA A 80 16.941 -6.996 -11.880 1.00 0.00 A
321
+ ATOM 321 N ALA A 81 16.637 -7.469 -9.703 1.00 0.00 A
322
+ ATOM 322 CA ALA A 81 17.882 -8.219 -9.591 1.00 0.00 A
323
+ ATOM 323 C ALA A 81 17.817 -9.466 -10.473 1.00 0.00 A
324
+ ATOM 324 O ALA A 81 18.773 -9.790 -11.176 1.00 0.00 A
325
+ ATOM 325 N ALA A 82 16.687 -10.156 -10.436 1.00 0.00 A
326
+ ATOM 326 CA ALA A 82 16.518 -11.359 -11.248 1.00 0.00 A
327
+ ATOM 327 C ALA A 82 16.565 -10.999 -12.731 1.00 0.00 A
328
+ ATOM 328 O ALA A 82 17.200 -11.712 -13.530 1.00 0.00 A
329
+ ATOM 329 N ALA A 83 15.907 -9.905 -13.112 1.00 0.00 A
330
+ ATOM 330 CA ALA A 83 15.892 -9.476 -14.506 1.00 0.00 A
331
+ ATOM 331 C ALA A 83 17.299 -9.167 -15.012 1.00 0.00 A
332
+ ATOM 332 O ALA A 83 17.620 -9.444 -16.167 1.00 0.00 A
333
+ ATOM 333 N ALA A 84 18.117 -8.588 -14.158 1.00 0.00 A
334
+ ATOM 334 CA ALA A 84 19.491 -8.245 -14.525 1.00 0.00 A
335
+ ATOM 335 C ALA A 84 20.273 -9.507 -14.886 1.00 0.00 A
336
+ ATOM 336 O ALA A 84 21.244 -9.447 -15.663 1.00 0.00 A
337
+ ATOM 337 N ALA A 85 19.919 -10.624 -14.275 1.00 0.00 A
338
+ ATOM 338 CA ALA A 85 20.599 -11.862 -14.495 1.00 0.00 A
339
+ ATOM 339 C ALA A 85 19.996 -12.685 -15.601 1.00 0.00 A
340
+ ATOM 340 O ALA A 85 20.398 -13.826 -15.919 1.00 0.00 A
341
+ ATOM 341 N ALA A 86 18.906 -12.191 -16.209 1.00 0.00 A
342
+ ATOM 342 CA ALA A 86 18.170 -12.924 -17.235 1.00 0.00 A
343
+ ATOM 343 C ALA A 86 18.012 -12.071 -18.460 1.00 0.00 A
344
+ ATOM 344 O ALA A 86 18.291 -10.880 -18.490 1.00 0.00 A
345
+ ATOM 345 N ALA A 87 17.537 -12.720 -19.521 1.00 0.00 A
346
+ ATOM 346 CA ALA A 87 17.253 -12.038 -20.763 1.00 0.00 A
347
+ ATOM 347 C ALA A 87 16.144 -11.063 -20.616 1.00 0.00 A
348
+ ATOM 348 O ALA A 87 15.221 -11.267 -19.729 1.00 0.00 A
349
+ ATOM 349 N ALA A 88 16.096 -9.998 -21.384 1.00 0.00 A
350
+ ATOM 350 CA ALA A 88 15.062 -8.984 -21.299 1.00 0.00 A
351
+ ATOM 351 C ALA A 88 13.664 -9.583 -21.421 1.00 0.00 A
352
+ ATOM 352 O ALA A 88 12.781 -9.263 -20.574 1.00 0.00 A
353
+ ATOM 353 N ALA A 89 13.408 -10.451 -22.385 1.00 0.00 A
354
+ ATOM 354 CA ALA A 89 12.105 -11.067 -22.517 1.00 0.00 A
355
+ ATOM 355 C ALA A 89 11.717 -11.872 -21.296 1.00 0.00 A
356
+ ATOM 356 O ALA A 89 10.587 -11.780 -20.802 1.00 0.00 A
357
+ ATOM 357 N ALA A 90 12.636 -12.636 -20.774 1.00 0.00 A
358
+ ATOM 358 CA ALA A 90 12.382 -13.499 -19.598 1.00 0.00 A
359
+ ATOM 359 C ALA A 90 12.075 -12.593 -18.384 1.00 0.00 A
360
+ ATOM 360 O ALA A 90 11.171 -12.850 -17.582 1.00 0.00 A
361
+ ATOM 361 N ALA A 91 12.844 -11.506 -18.261 1.00 0.00 A
362
+ ATOM 362 CA ALA A 91 12.647 -10.551 -17.157 1.00 0.00 A
363
+ ATOM 363 C ALA A 91 11.241 -9.955 -17.242 1.00 0.00 A
364
+ ATOM 364 O ALA A 91 10.532 -9.848 -16.234 1.00 0.00 A
365
+ ATOM 365 N ALA A 92 10.840 -9.561 -18.454 1.00 0.00 A
366
+ ATOM 366 CA ALA A 92 9.526 -8.982 -18.658 1.00 0.00 A
367
+ ATOM 367 C ALA A 92 8.431 -9.971 -18.310 1.00 0.00 A
368
+ ATOM 368 O ALA A 92 7.475 -9.647 -17.589 1.00 0.00 A
369
+ ATOM 369 N ALA A 93 8.566 -11.201 -18.784 1.00 0.00 A
370
+ ATOM 370 CA ALA A 93 7.588 -12.257 -18.479 1.00 0.00 A
371
+ ATOM 371 C ALA A 93 7.469 -12.491 -16.983 1.00 0.00 A
372
+ ATOM 372 O ALA A 93 6.367 -12.618 -16.463 1.00 0.00 A
373
+ ATOM 373 N ALA A 94 8.613 -12.578 -16.303 1.00 0.00 A
374
+ ATOM 374 CA ALA A 94 8.608 -12.807 -14.850 1.00 0.00 A
375
+ ATOM 375 C ALA A 94 7.933 -11.649 -14.144 1.00 0.00 A
376
+ ATOM 376 O ALA A 94 7.132 -11.865 -13.210 1.00 0.00 A
377
+ ATOM 377 N ALA A 95 8.249 -10.416 -14.541 1.00 0.00 A
378
+ ATOM 378 CA ALA A 95 7.654 -9.235 -13.947 1.00 0.00 A
379
+ ATOM 379 C ALA A 95 6.134 -9.248 -14.094 1.00 0.00 A
380
+ ATOM 380 O ALA A 95 5.392 -9.015 -13.139 1.00 0.00 A
381
+ ATOM 381 N ALA A 96 5.676 -9.512 -15.309 1.00 0.00 A
382
+ ATOM 382 CA ALA A 96 4.245 -9.564 -15.594 1.00 0.00 A
383
+ ATOM 383 C ALA A 96 3.562 -10.588 -14.683 1.00 0.00 A
384
+ ATOM 384 O ALA A 96 2.496 -10.350 -14.128 1.00 0.00 A
385
+ ATOM 385 N ALA A 97 4.171 -11.774 -14.579 1.00 0.00 A
386
+ ATOM 386 CA ALA A 97 3.610 -12.835 -13.770 1.00 0.00 A
387
+ ATOM 387 C ALA A 97 3.561 -12.447 -12.292 1.00 0.00 A
388
+ ATOM 388 O ALA A 97 2.545 -12.635 -11.619 1.00 0.00 A
389
+ ATOM 389 N ALA A 98 4.657 -11.881 -11.788 1.00 0.00 A
390
+ ATOM 390 CA ALA A 98 4.730 -11.507 -10.387 1.00 0.00 A
391
+ ATOM 391 C ALA A 98 3.714 -10.433 -10.031 1.00 0.00 A
392
+ ATOM 392 O ALA A 98 3.067 -10.502 -8.986 1.00 0.00 A
393
+ ATOM 393 N ALA A 99 3.575 -9.442 -10.896 1.00 0.00 A
394
+ ATOM 394 CA ALA A 99 2.656 -8.337 -10.648 1.00 0.00 A
395
+ ATOM 395 C ALA A 99 1.212 -8.626 -11.065 1.00 0.00 A
396
+ ATOM 396 O ALA A 99 0.320 -7.811 -10.816 1.00 0.00 A
397
+ ATOM 397 N ALA A 100 0.995 -9.772 -11.701 1.00 0.00 A
398
+ ATOM 398 CA ALA A 100 -0.336 -10.168 -12.153 1.00 0.00 A
399
+ ATOM 399 C ALA A 100 -0.918 -9.151 -13.128 1.00 0.00 A
400
+ ATOM 400 O ALA A 100 -2.116 -8.862 -13.117 1.00 0.00 A
401
+ ATOM 401 N ALA A 101 -0.064 -8.598 -13.992 1.00 0.00 A
402
+ ATOM 402 CA ALA A 101 -0.503 -7.628 -14.986 1.00 0.00 A
403
+ ATOM 403 C ALA A 101 -1.364 -8.275 -16.051 1.00 0.00 A
404
+ ATOM 404 O ALA A 101 -1.240 -9.463 -16.334 1.00 0.00 A
405
+ ATOM 405 N ALA A 102 -2.241 -7.474 -16.662 1.00 0.00 A
406
+ ATOM 406 CA ALA A 102 -3.122 -7.958 -17.713 1.00 0.00 A
407
+ ATOM 407 C ALA A 102 -2.349 -8.058 -19.019 1.00 0.00 A
408
+ ATOM 408 O ALA A 102 -1.220 -7.581 -19.125 1.00 0.00 A
409
+ ATOM 409 N ALA A 103 -2.955 -8.694 -20.035 1.00 0.00 A
410
+ ATOM 410 CA ALA A 103 -2.293 -8.848 -21.327 1.00 0.00 A
411
+ ATOM 411 C ALA A 103 -1.867 -7.498 -21.904 1.00 0.00 A
412
+ ATOM 412 O ALA A 103 -0.768 -7.361 -22.409 1.00 0.00 A
413
+ ATOM 413 N ALA A 104 -2.736 -6.508 -21.794 1.00 0.00 A
414
+ ATOM 414 CA ALA A 104 -2.422 -5.172 -22.305 1.00 0.00 A
415
+ ATOM 415 C ALA A 104 -1.202 -4.570 -21.637 1.00 0.00 A
416
+ ATOM 416 O ALA A 104 -0.344 -3.975 -22.286 1.00 0.00 A
417
+ ATOM 417 N ALA A 105 -1.126 -4.718 -20.299 1.00 0.00 A
418
+ ATOM 418 CA ALA A 105 0.008 -4.189 -19.548 1.00 0.00 A
419
+ ATOM 419 C ALA A 105 1.297 -4.893 -19.960 1.00 0.00 A
420
+ ATOM 420 O ALA A 105 2.347 -4.263 -20.099 1.00 0.00 A
421
+ ATOM 421 N ALA A 106 1.218 -6.206 -20.113 1.00 0.00 A
422
+ ATOM 422 CA ALA A 106 2.383 -6.992 -20.501 1.00 0.00 A
423
+ ATOM 423 C ALA A 106 2.849 -6.559 -21.924 1.00 0.00 A
424
+ ATOM 424 O ALA A 106 4.044 -6.422 -22.202 1.00 0.00 A
425
+ ATOM 425 N ALA A 107 1.885 -6.339 -22.812 1.00 0.00 A
426
+ ATOM 426 CA ALA A 107 2.212 -5.919 -24.222 1.00 0.00 A
427
+ ATOM 427 C ALA A 107 2.886 -4.552 -24.147 1.00 0.00 A
428
+ ATOM 428 O ALA A 107 3.863 -4.312 -24.874 1.00 0.00 A
429
+ ATOM 429 N ALA A 108 2.368 -3.647 -23.332 1.00 0.00 A
430
+ ATOM 430 CA ALA A 108 2.937 -2.309 -23.222 1.00 0.00 A
431
+ ATOM 431 C ALA A 108 4.367 -2.373 -22.695 1.00 0.00 A
432
+ ATOM 432 O ALA A 108 5.247 -1.644 -23.127 1.00 0.00 A
433
+ ATOM 433 N ALA A 109 4.590 -3.249 -21.696 1.00 0.00 A
434
+ ATOM 434 CA ALA A 109 5.920 -3.415 -21.138 1.00 0.00 A
435
+ ATOM 435 C ALA A 109 6.889 -3.993 -22.155 1.00 0.00 A
436
+ ATOM 436 O ALA A 109 8.036 -3.556 -22.254 1.00 0.00 A
437
+ ATOM 437 N ALA A 110 6.432 -4.982 -22.917 1.00 0.00 A
438
+ ATOM 438 CA ALA A 110 7.256 -5.604 -23.970 1.00 0.00 A
439
+ ATOM 439 C ALA A 110 7.619 -4.633 -25.093 1.00 0.00 A
440
+ ATOM 440 O ALA A 110 8.625 -4.816 -25.757 1.00 0.00 A
441
+ ATOM 441 N ALA A 111 6.807 -3.597 -25.238 1.00 0.00 A
442
+ ATOM 442 CA ALA A 111 7.062 -2.594 -26.243 1.00 0.00 A
443
+ ATOM 443 C ALA A 111 8.174 -1.630 -25.930 1.00 0.00 A
444
+ ATOM 444 O ALA A 111 8.664 -0.832 -26.670 1.00 0.00 A
445
+ ATOM 445 N ALA A 112 8.585 -1.682 -24.666 1.00 0.00 A
446
+ ATOM 446 CA ALA A 112 9.634 -0.795 -24.184 1.00 0.00 A
447
+ ATOM 447 C ALA A 112 11.002 -1.257 -24.701 1.00 0.00 A
448
+ ATOM 448 O ALA A 112 11.203 -2.442 -24.996 1.00 0.00 A
449
+ ATOM 449 N ALA A 113 11.909 -0.309 -24.901 1.00 0.00 A
450
+ ATOM 450 CA ALA A 113 13.264 -0.637 -25.350 1.00 0.00 A
451
+ ATOM 451 C ALA A 113 13.973 -1.492 -24.288 1.00 0.00 A
452
+ ATOM 452 O ALA A 113 13.684 -1.404 -23.059 1.00 0.00 A
453
+ ATOM 453 N ALA A 114 14.846 -2.359 -24.800 1.00 0.00 A
454
+ ATOM 454 CA ALA A 114 15.556 -3.268 -23.835 1.00 0.00 A
455
+ ATOM 455 C ALA A 114 16.331 -2.509 -22.792 1.00 0.00 A
456
+ ATOM 456 O ALA A 114 16.282 -2.894 -21.589 1.00 0.00 A
457
+ ATOM 457 N ALA A 115 16.993 -1.419 -23.132 1.00 0.00 A
458
+ ATOM 458 CA ALA A 115 17.729 -0.590 -22.203 1.00 0.00 A
459
+ ATOM 459 C ALA A 115 16.834 -0.026 -21.085 1.00 0.00 A
460
+ ATOM 460 O ALA A 115 17.158 -0.028 -19.926 1.00 0.00 A
461
+ ATOM 461 N ALA A 116 15.675 0.442 -21.511 1.00 0.00 A
462
+ ATOM 462 CA ALA A 116 14.689 0.997 -20.613 1.00 0.00 A
463
+ ATOM 463 C ALA A 116 14.191 -0.097 -19.657 1.00 0.00 A
464
+ ATOM 464 O ALA A 116 14.078 0.115 -18.452 1.00 0.00 A
465
+ ATOM 465 N ALA A 117 13.916 -1.276 -20.205 1.00 0.00 A
466
+ ATOM 466 CA ALA A 117 13.411 -2.381 -19.374 1.00 0.00 A
467
+ ATOM 467 C ALA A 117 14.468 -2.835 -18.362 1.00 0.00 A
468
+ ATOM 468 O ALA A 117 14.128 -3.286 -17.271 1.00 0.00 A
469
+ ATOM 469 N ALA A 118 15.733 -2.724 -18.719 1.00 0.00 A
470
+ ATOM 470 CA ALA A 118 16.812 -3.143 -17.816 1.00 0.00 A
471
+ ATOM 471 C ALA A 118 17.079 -2.136 -16.702 1.00 0.00 A
472
+ ATOM 472 O ALA A 118 17.779 -2.460 -15.726 1.00 0.00 A
473
+ ATOM 473 N ALA A 119 16.556 -0.921 -16.840 1.00 0.00 A
474
+ ATOM 474 CA ALA A 119 16.726 0.099 -15.823 1.00 0.00 A
475
+ ATOM 475 C ALA A 119 15.799 -0.194 -14.638 1.00 0.00 A
476
+ ATOM 476 O ALA A 119 14.583 -0.220 -14.816 1.00 0.00 A
477
+ ATOM 477 N ALA A 120 16.364 -0.408 -13.465 1.00 0.00 A
478
+ ATOM 478 CA ALA A 120 15.570 -0.721 -12.270 1.00 0.00 A
479
+ ATOM 479 C ALA A 120 14.498 0.334 -11.973 1.00 0.00 A
480
+ ATOM 480 O ALA A 120 13.367 -0.000 -11.650 1.00 0.00 A
481
+ ATOM 481 N ALA A 121 14.872 1.608 -12.056 1.00 0.00 A
482
+ ATOM 482 CA ALA A 121 13.916 2.674 -11.777 1.00 0.00 A
483
+ ATOM 483 C ALA A 121 12.739 2.637 -12.756 1.00 0.00 A
484
+ ATOM 484 O ALA A 121 11.588 2.774 -12.359 1.00 0.00 A
485
+ ATOM 485 N ALA A 122 13.030 2.446 -14.045 1.00 0.00 A
486
+ ATOM 486 CA ALA A 122 12.008 2.388 -15.075 1.00 0.00 A
487
+ ATOM 487 C ALA A 122 11.109 1.175 -14.853 1.00 0.00 A
488
+ ATOM 488 O ALA A 122 9.883 1.262 -14.980 1.00 0.00 A
489
+ ATOM 489 N ALA A 123 11.725 0.041 -14.529 1.00 0.00 A
490
+ ATOM 490 CA ALA A 123 10.954 -1.172 -14.255 1.00 0.00 A
491
+ ATOM 491 C ALA A 123 10.037 -0.976 -13.041 1.00 0.00 A
492
+ ATOM 492 O ALA A 123 8.867 -1.379 -13.075 1.00 0.00 A
493
+ ATOM 493 N ALA A 124 10.560 -0.352 -11.993 1.00 0.00 A
494
+ ATOM 494 CA ALA A 124 9.769 -0.105 -10.793 1.00 0.00 A
495
+ ATOM 495 C ALA A 124 8.596 0.820 -11.101 1.00 0.00 A
496
+ ATOM 496 O ALA A 124 7.468 0.568 -10.667 1.00 0.00 A
497
+ ATOM 497 N ALA A 125 8.852 1.880 -11.858 1.00 0.00 A
498
+ ATOM 498 CA ALA A 125 7.797 2.823 -12.220 1.00 0.00 A
499
+ ATOM 499 C ALA A 125 6.728 2.130 -13.071 1.00 0.00 A
500
+ ATOM 500 O ALA A 125 5.531 2.327 -12.849 1.00 0.00 A
501
+ ATOM 501 N ALA A 126 7.161 1.340 -14.043 1.00 0.00 A
502
+ ATOM 502 CA ALA A 126 6.224 0.636 -14.904 1.00 0.00 A
503
+ ATOM 503 C ALA A 126 5.367 -0.336 -14.104 1.00 0.00 A
504
+ ATOM 504 O ALA A 126 4.147 -0.405 -14.282 1.00 0.00 A
505
+ ATOM 505 N ALA A 127 5.999 -1.085 -13.202 1.00 0.00 A
506
+ ATOM 506 CA ALA A 127 5.272 -2.038 -12.369 1.00 0.00 A
507
+ ATOM 507 C ALA A 127 4.238 -1.332 -11.494 1.00 0.00 A
508
+ ATOM 508 O ALA A 127 3.101 -1.791 -11.363 1.00 0.00 A
509
+ ATOM 509 N ALA A 128 4.636 -0.219 -10.892 1.00 0.00 A
510
+ ATOM 510 CA ALA A 128 3.728 0.538 -10.035 1.00 0.00 A
511
+ ATOM 511 C ALA A 128 2.528 1.047 -10.833 1.00 0.00 A
512
+ ATOM 512 O ALA A 128 1.386 0.942 -10.380 1.00 0.00 A
513
+ ATOM 513 N ALA A 129 2.787 1.586 -12.019 1.00 0.00 A
514
+ ATOM 514 CA ALA A 129 1.702 2.094 -12.853 1.00 0.00 A
515
+ ATOM 515 C ALA A 129 0.747 0.968 -13.252 1.00 0.00 A
516
+ ATOM 516 O ALA A 129 -0.473 1.142 -13.221 1.00 0.00 A
517
+ ATOM 517 N ALA A 130 1.299 -0.183 -13.601 1.00 0.00 A
518
+ ATOM 518 CA ALA A 130 0.476 -1.319 -13.992 1.00 0.00 A
519
+ ATOM 519 C ALA A 130 -0.399 -1.786 -12.832 1.00 0.00 A
520
+ ATOM 520 O ALA A 130 -1.583 -2.073 -13.019 1.00 0.00 A
521
+ ATOM 521 N ALA A 131 0.188 -1.870 -11.636 1.00 0.00 A
522
+ ATOM 522 CA ALA A 131 -0.554 -2.301 -10.456 1.00 0.00 A
523
+ ATOM 523 C ALA A 131 -1.670 -1.314 -10.135 1.00 0.00 A
524
+ ATOM 524 O ALA A 131 -2.795 -1.712 -9.824 1.00 0.00 A
525
+ ATOM 525 N ALA A 132 -1.363 -0.023 -10.201 1.00 0.00 A
526
+ ATOM 526 CA ALA A 132 -2.354 1.001 -9.912 1.00 0.00 A
527
+ ATOM 527 C ALA A 132 -3.515 0.938 -10.890 1.00 0.00 A
528
+ ATOM 528 O ALA A 132 -4.681 1.003 -10.494 1.00 0.00 A
529
+ ATOM 529 N ALA A 133 -3.202 0.810 -12.175 1.00 0.00 A
530
+ ATOM 530 CA ALA A 133 -4.241 0.751 -13.193 1.00 0.00 A
531
+ ATOM 531 C ALA A 133 -5.097 -0.508 -13.086 1.00 0.00 A
532
+ ATOM 532 O ALA A 133 -6.329 -0.445 -13.239 1.00 0.00 A
533
+ ATOM 533 N ALA A 134 -4.469 -1.641 -12.839 1.00 0.00 A
534
+ ATOM 534 CA ALA A 134 -5.190 -2.902 -12.742 1.00 0.00 A
535
+ ATOM 535 C ALA A 134 -5.928 -3.122 -11.423 1.00 0.00 A
536
+ ATOM 536 O ALA A 134 -6.873 -3.899 -11.359 1.00 0.00 A
537
+ ATOM 537 N ALA A 135 -5.483 -2.446 -10.359 1.00 0.00 A
538
+ ATOM 538 CA ALA A 135 -6.054 -2.666 -9.041 1.00 0.00 A
539
+ ATOM 539 C ALA A 135 -6.823 -1.522 -8.393 1.00 0.00 A
540
+ ATOM 540 O ALA A 135 -8.022 -1.650 -8.133 1.00 0.00 A
541
+ ATOM 541 N ALA A 136 -6.157 -0.406 -8.136 1.00 0.00 A
542
+ ATOM 542 CA ALA A 136 -6.795 0.694 -7.428 1.00 0.00 A
543
+ ATOM 543 C ALA A 136 -6.994 2.009 -8.178 1.00 0.00 A
544
+ ATOM 544 O ALA A 136 -7.847 2.813 -7.793 1.00 0.00 A
545
+ ATOM 545 N ALA A 137 -6.201 2.235 -9.226 1.00 0.00 A
546
+ ATOM 546 CA ALA A 137 -6.336 3.471 -9.978 1.00 0.00 A
547
+ ATOM 547 C ALA A 137 -5.505 4.587 -9.373 1.00 0.00 A
548
+ ATOM 548 O ALA A 137 -5.549 5.738 -9.823 1.00 0.00 A
549
+ ATOM 549 N ALA A 138 -4.738 4.259 -8.330 1.00 0.00 A
550
+ ATOM 550 CA ALA A 138 -3.893 5.247 -7.657 1.00 0.00 A
551
+ ATOM 551 C ALA A 138 -2.548 4.620 -7.308 1.00 0.00 A
552
+ ATOM 552 O ALA A 138 -2.394 3.399 -7.383 1.00 0.00 A
553
+ ATOM 553 N ALA A 139 -1.594 5.458 -6.936 1.00 0.00 A
554
+ ATOM 554 CA ALA A 139 -0.269 4.971 -6.562 1.00 0.00 A
555
+ ATOM 555 C ALA A 139 -0.397 3.987 -5.405 1.00 0.00 A
556
+ ATOM 556 O ALA A 139 -1.184 4.198 -4.484 1.00 0.00 A
557
+ ATOM 557 N ALA A 140 0.378 2.908 -5.457 1.00 0.00 A
558
+ ATOM 558 CA ALA A 140 0.330 1.888 -4.413 1.00 0.00 A
559
+ ATOM 559 C ALA A 140 0.632 2.453 -3.031 1.00 0.00 A
560
+ ATOM 560 O ALA A 140 0.091 1.987 -2.028 1.00 0.00 A
561
+ ATOM 561 N ALA A 141 1.485 3.474 -2.973 1.00 0.00 A
562
+ ATOM 562 CA ALA A 141 1.857 4.061 -1.692 1.00 0.00 A
563
+ ATOM 563 C ALA A 141 0.781 4.952 -1.088 1.00 0.00 A
564
+ ATOM 564 O ALA A 141 0.896 5.359 0.072 1.00 0.00 A
565
+ ATOM 565 N ALA A 142 -0.257 5.261 -1.857 1.00 0.00 A
566
+ ATOM 566 CA ALA A 142 -1.348 6.097 -1.362 1.00 0.00 A
567
+ ATOM 567 C ALA A 142 -2.673 5.348 -1.367 1.00 0.00 A
568
+ ATOM 568 O ALA A 142 -3.151 4.931 -2.421 1.00 0.00 A
569
+ ATOM 569 N ALA A 143 -3.258 5.186 -0.188 1.00 0.00 A
570
+ ATOM 570 CA ALA A 143 -4.528 4.484 -0.041 1.00 0.00 A
571
+ ATOM 571 C ALA A 143 -5.576 5.433 0.507 1.00 0.00 A
572
+ ATOM 572 O ALA A 143 -5.427 6.000 1.587 1.00 0.00 A
573
+ ATOM 573 N ALA A 144 -6.661 5.595 -0.250 1.00 0.00 A
574
+ ATOM 574 CA ALA A 144 -7.733 6.500 0.156 1.00 0.00 A
575
+ ATOM 575 C ALA A 144 -8.974 5.772 0.653 1.00 0.00 A
576
+ ATOM 576 O ALA A 144 -9.543 4.935 -0.039 1.00 0.00 A
577
+ ATOM 577 N ALA A 145 -9.375 6.099 1.876 1.00 0.00 A
578
+ ATOM 578 CA ALA A 145 -10.550 5.492 2.502 1.00 0.00 A
579
+ ATOM 579 C ALA A 145 -11.440 6.661 2.953 1.00 0.00 A
580
+ ATOM 580 O ALA A 145 -11.088 7.362 3.901 1.00 0.00 A
581
+ ATOM 581 N ALA A 146 -12.571 6.846 2.260 1.00 0.00 A
582
+ ATOM 582 CA ALA A 146 -13.463 7.946 2.587 1.00 0.00 A
583
+ ATOM 583 C ALA A 146 -12.668 9.219 2.327 1.00 0.00 A
584
+ ATOM 584 O ALA A 146 -12.016 9.336 1.294 1.00 0.00 A
585
+ ATOM 585 N ALA A 147 -12.730 10.185 3.238 1.00 0.00 A
586
+ ATOM 586 CA ALA A 147 -12.001 11.428 3.069 1.00 0.00 A
587
+ ATOM 587 C ALA A 147 -10.573 11.365 3.597 1.00 0.00 A
588
+ ATOM 588 O ALA A 147 -9.821 12.339 3.525 1.00 0.00 A
589
+ ATOM 589 N ALA A 148 -10.186 10.197 4.112 1.00 0.00 A
590
+ ATOM 590 CA ALA A 148 -8.858 10.009 4.647 1.00 0.00 A
591
+ ATOM 591 C ALA A 148 -7.867 9.471 3.615 1.00 0.00 A
592
+ ATOM 592 O ALA A 148 -8.165 8.569 2.869 1.00 0.00 A
593
+ ATOM 593 N ALA A 149 -6.692 10.073 3.622 1.00 0.00 A
594
+ ATOM 594 CA ALA A 149 -5.588 9.616 2.731 1.00 0.00 A
595
+ ATOM 595 C ALA A 149 -4.420 9.162 3.575 1.00 0.00 A
596
+ ATOM 596 O ALA A 149 -3.929 9.871 4.453 1.00 0.00 A
597
+ ATOM 597 N ALA A 150 -3.979 7.947 3.316 1.00 0.00 A
598
+ ATOM 598 CA ALA A 150 -2.870 7.334 4.040 1.00 0.00 A
599
+ ATOM 599 C ALA A 150 -1.730 7.044 3.059 1.00 0.00 A
600
+ ATOM 600 O ALA A 150 -1.966 6.459 2.002 1.00 0.00 A
601
+ ATOM 601 N ALA A 151 -0.514 7.429 3.442 1.00 0.00 A
602
+ ATOM 602 CA ALA A 151 0.660 7.176 2.618 1.00 0.00 A
603
+ ATOM 603 C ALA A 151 1.606 6.193 3.289 1.00 0.00 A
604
+ ATOM 604 O ALA A 151 1.957 6.359 4.467 1.00 0.00 A
605
+ ATOM 605 N ALA A 152 2.002 5.162 2.543 1.00 0.00 A
606
+ ATOM 606 CA ALA A 152 2.937 4.153 3.037 1.00 0.00 A
607
+ ATOM 607 C ALA A 152 4.234 4.340 2.262 1.00 0.00 A
608
+ ATOM 608 O ALA A 152 4.261 4.187 1.036 1.00 0.00 A
609
+ ATOM 609 N ALA A 153 5.307 4.670 2.969 1.00 0.00 A
610
+ ATOM 610 CA ALA A 153 6.581 4.911 2.314 1.00 0.00 A
611
+ ATOM 611 C ALA A 153 7.768 4.626 3.216 1.00 0.00 A
612
+ ATOM 612 O ALA A 153 7.618 4.414 4.419 1.00 0.00 A
613
+ ATOM 613 N ALA A 154 8.954 4.613 2.618 1.00 0.00 A
614
+ ATOM 614 CA ALA A 154 10.193 4.401 3.341 1.00 0.00 A
615
+ ATOM 615 C ALA A 154 10.953 5.716 3.360 1.00 0.00 A
616
+ ATOM 616 O ALA A 154 10.890 6.487 2.396 1.00 0.00 A
617
+ ATOM 617 N ALA A 155 11.646 5.988 4.460 1.00 0.00 A
618
+ ATOM 618 CA ALA A 155 12.405 7.234 4.571 1.00 0.00 A
619
+ ATOM 619 C ALA A 155 13.433 7.352 3.434 1.00 0.00 A
620
+ ATOM 620 O ALA A 155 13.565 8.411 2.811 1.00 0.00 A
621
+ ATOM 621 N ALA A 156 14.123 6.263 3.155 1.00 0.00 A
622
+ ATOM 622 CA ALA A 156 15.127 6.246 2.098 1.00 0.00 A
623
+ ATOM 623 C ALA A 156 14.925 5.007 1.229 1.00 0.00 A
624
+ ATOM 624 O ALA A 156 15.130 3.885 1.680 1.00 0.00 A
625
+ ATOM 625 N ALA A 157 14.531 5.230 -0.020 1.00 0.00 A
626
+ ATOM 626 CA ALA A 157 14.304 4.133 -0.949 1.00 0.00 A
627
+ ATOM 627 C ALA A 157 15.616 3.432 -1.278 1.00 0.00 A
628
+ ATOM 628 O ALA A 157 16.608 4.081 -1.606 1.00 0.00 A
629
+ ATOM 629 N ALA A 158 15.611 2.108 -1.195 1.00 0.00 A
630
+ ATOM 630 CA ALA A 158 16.817 1.331 -1.477 1.00 0.00 A
631
+ ATOM 631 C ALA A 158 17.305 1.529 -2.908 1.00 0.00 A
632
+ ATOM 632 O ALA A 158 18.493 1.347 -3.186 1.00 0.00 A
633
+ ATOM 633 N ALA A 159 16.406 1.902 -3.808 1.00 0.00 A
634
+ ATOM 634 CA ALA A 159 16.768 2.101 -5.205 1.00 0.00 A
635
+ ATOM 635 C ALA A 159 16.905 3.568 -5.594 1.00 0.00 A
636
+ ATOM 636 O ALA A 159 17.156 3.891 -6.757 1.00 0.00 A
637
+ ATOM 637 N ALA A 160 16.726 4.461 -4.629 1.00 0.00 A
638
+ ATOM 638 CA ALA A 160 16.857 5.894 -4.892 1.00 0.00 A
639
+ ATOM 639 C ALA A 160 18.286 6.312 -5.204 1.00 0.00 A
640
+ ATOM 640 O ALA A 160 18.412 7.511 -5.660 1.00 0.00 A
641
  TER
642
  END
use_cases_demo.py → pages/1_🧬_usage_case.py RENAMED
@@ -1,5 +1,5 @@
1
  import streamlit as st
2
- import demo
3
 
4
 
5
  st.set_page_config(
@@ -11,8 +11,6 @@ st.set_page_config(
11
 
12
  st.title("Protein Design Driven by Chroma")
13
 
14
- # sidebar
15
- #st.sidebar.header("Config")
16
 
17
  # the mapping between the function and use case
18
  demoDict={
@@ -35,3 +33,5 @@ resn=st.sidebar.selectbox("Select the Amino Acid Type to Display",
35
 
36
  # Exectuion
37
  demoDict[selected_branch](style,resn)
 
 
 
1
  import streamlit as st
2
+ import demo
3
 
4
 
5
  st.set_page_config(
 
11
 
12
  st.title("Protein Design Driven by Chroma")
13
 
 
 
14
 
15
  # the mapping between the function and use case
16
  demoDict={
 
33
 
34
  # Exectuion
35
  demoDict[selected_branch](style,resn)
36
+
37
+
pages/{design.py → 2_👋_design.py} RENAMED
@@ -1,87 +1,9 @@
1
- import os
2
- import torch
3
- import warnings
4
- from tqdm import tqdm, TqdmExperimentalWarning
5
- warnings.filterwarnings("ignore", category=TqdmExperimentalWarning)
6
- from functools import partialmethod
7
- tqdm.__init__ = partialmethod(tqdm.__init__, leave=False)
8
- import pandas as pd
9
 
10
- import contextlib
11
 
 
12
 
13
 
14
- import streamlit as st
15
- from stmol import *
16
-
17
- import locale
18
-
19
- locale.getpreferredencoding = lambda: "UTF-8"
20
-
21
- from chroma import Chroma, Protein, conditioners
22
- from chroma.models import graph_classifier, procap
23
- from chroma.utility.api import register_key
24
- from chroma.utility.chroma import letter_to_point_cloud, plane_split_protein
25
-
26
- # api_key = os.environ['API_TOKEN']
27
- api_key='2cdade6d058b4fd1b85fa5badb501312'
28
- register_key(api_key)
29
-
30
-
31
- def download(outputFile,newFileName,description):
32
- with open(outputFile, "rb") as file:
33
- btn = st.download_button(
34
- label=description,
35
- data=file,
36
- file_name=newFileName,
37
- )
38
-
39
-
40
- def display(output,style,resn):
41
- # imformation
42
- protein=Protein.from_PDB(output,device=device)
43
- st.subheader("Protein Information:")
44
- st.write(f"Device: GPU")
45
- st.write(f"Protein Length: {len(protein)} residues")
46
- st.write(f"Structured Residue Count: {protein.length(structured=True)}")
47
-
48
- # 显示 Protein 的序列
49
- st.subheader("Protein Sequence:")
50
- protein_sequence = protein.sequence(format="three-letter-list")
51
- st.markdown(f"**Protein Sequence:** {protein_sequence}")
52
- st.write(protein_sequence)
53
- # 显示 Protein 的结构
54
- with open(output, "r") as file:
55
- pdb_content = file.read()
56
-
57
- obj = makeobj(pdb_content,style=style,background='white')
58
-
59
- # 使用 stmol 展示蛋白质结构
60
- st.subheader("Protein Structure:")
61
- traj_output = output.replace(".pdb", "_trajectory.pdb")
62
-
63
- protein_newName = st.text_input("The specified file name. Default is {}.".format(output[output.rfind("/") + 1:])+"Please press [Enter] to confirm the change before download.", value=output[output.rfind("/") + 1:], key='protein_newName')
64
- download(output,protein_newName,"Download sample")
65
- traj_newName = st.text_input("The specified file name. Default is {}.".format(traj_output[traj_output.rfind("/") + 1:])+"Please press [Enter] to confirm the change before download.", value=traj_output[traj_output.rfind("/") + 1:], key='traj_newName')
66
- download(traj_output,traj_newName,"Download trajectory")
67
- if resn !='*':
68
- obj = render_pdb_resn(obj ,resn_lst =resn)
69
- showmol(obj, width=1800)
70
-
71
-
72
-
73
-
74
- def render(protein, trajectories, output="./output/protein.pdb"):
75
- protein.to_PDB(output)
76
- traj_output = output.replace(".pdb", "_trajectory.pdb")
77
- trajectories["trajectory"].to_PDB(traj_output)
78
-
79
-
80
- device = 'cuda' if torch.cuda.is_available() else 'cpu'
81
-
82
- with contextlib.redirect_stdout(None):
83
- chroma = Chroma(device=device)
84
-
85
  def composeSample(composed_cond,output,**kwargs):
86
 
87
  protein, trajectories = chroma.sample(chain_lengths=[100],
@@ -89,9 +11,9 @@ def composeSample(composed_cond,output,**kwargs):
89
 
90
  render(protein, trajectories, output=output)
91
 
92
- def composeConditionerSampleDemo(style='',resn=''):
93
- # output=''
94
- # display(output,style,resn)
95
  output='./output/free_protein.pdb'
96
 
97
  backboneArgs=selectBackboneArgs()
@@ -169,42 +91,42 @@ def selectBackboneArgs():
169
 
170
  parameters={}
171
  if 'steps' in options:
172
- parameters['steps']=container.number_input("",min_value=150,max_value=500,step=50,value=200,key='steps_sample')
173
  if 'samples' in options:
174
- parameters['samples']=container.number_input("",min_value=1,max_value=5,value=1,step=1,key='samples')
175
  if 'chain_lengths' in options:
176
- parameters['chain_lengths'] = container.number_input("",min_value=50,max_value=350, step=50,value=100,key='chain_lengths')
177
 
178
  if 'tspan' in options:
179
- parameters['tspan'] = container.slider('Select time span', min_value=0.001, max_value=1.0, value=(1.0, 0.001),step=0.001)
180
 
181
  if 'langevin_factor' in options:
182
- parameters['langevin_factor'] = container.number_input("",min_value=1.0, max_value=5.0, value=2.0, step=1,
183
  key='langevin_factor')
184
 
185
  if 'langevin_isothermal' in options:
186
- parameters['langevin_isothermal'] = container.checkbox("",value=False)
187
 
188
  if 'inverse_temperature' in options:
189
- parameters['inverse_temperature'] = container.number_input("",min_value=0, max_value=40, value=10, step=2,
190
  key='inverse_temperature')
191
 
192
  if 'initialize_noise' in options:
193
- parameters['initialize_noise'] = container.checkbox("",value=True)
194
 
195
  if 'integrate_func' in options:
196
- parameters['integrate_func'] = container.selectbox('Select Integration Function', ['euler_maruyama', 'heun'],
197
  index=0)
198
 
199
  if 'sde_func' in options:
200
- parameters['sde_func'] = container.selectbox('Select SDE Function', ['langevin', 'reverse_sde', 'ode'], index=0)
201
 
202
  if 'trajectory_length' in options:
203
- parameters['trajectory_length'] = container.number_input("",min_value=50, max_value=300, value=200, step=50,
204
  key='trajectory_length')
205
 
206
  if 'protein_init' in options:
207
- pdb_id=st.sidebar.text_input("pdb_id@param ['5SV5', '6QAZ', '3BDI'] {allow-input:true}",'3BDI',key='pdb_id')
208
  protein = Protein(pdb_id, canonicalize=True, device=device)
209
  parameters['protein_init'] = protein
210
 
@@ -236,63 +158,49 @@ def selectSideChainArgs():
236
  parameters = {}
237
 
238
  if 'design_ban_S' in options:
239
- container.write('design_ban_S is selected!')
240
  # Placeholder value, modify according to your requirements
241
- parameters['design_ban_S'] = container.multiselect('Select banned residues for design', ['Res1', 'Res2'], default=[])
242
 
243
  if 'design_method' in options:
244
- container.write('design_method is selected!')
245
  # Placeholder value, modify according to your requirements
246
- parameters['design_method'] = container.radio('Select design method', ['potts', 'autoregressive'], index=0)
247
 
248
  if 'design_selection' in options:
249
- container.write('design_selection is selected!')
250
  # Placeholder value, modify according to your requirements
251
- parameters['design_selection'] = container.text_input('Enter design selection', key='design_selection')
252
 
253
  if 'design_t' in options:
254
- container.write('design_t is selected!')
255
- parameters['design_t'] = container.number_input('Enter design temperature', min_value=0.0, value=0.5, key='design_t')
256
 
257
  if 'temperature_S' in options:
258
- container.write('temperature_S is selected!')
259
- parameters['temperature_S'] = container.number_input('Enter S temperature', value=0.01, key='temperature_S')
260
 
261
  if 'temperature_chi' in options:
262
- container.write('temperature_chi is selected!')
263
- parameters['temperature_chi'] = container.number_input('Enter chi temperature', value=1e-3, key='temperature_chi')
264
 
265
  if 'top_p_S' in options:
266
- container.write('top_p_S is selected!')
267
  # Placeholder value, modify according to your requirements
268
- parameters['top_p_S'] = container.number_input('Enter top p for S', key='top_p_S')
269
 
270
  if 'regularization' in options:
271
- container.write('regularization is selected!')
272
  # Placeholder value, modify according to your requirements
273
- parameters['regularization'] = container.selectbox('Select regularization method', ['LCP', 'Other'], index=0)
274
 
275
  if 'potts_mcmc_depth' in options:
276
- container.write('potts_mcmc_depth is selected!')
277
- parameters['potts_mcmc_depth'] = container.number_input('Enter MCMC depth for Potts', value=500, key='potts_mcmc_depth')
278
 
279
  if 'potts_proposal' in options:
280
- container.write('potts_proposal is selected!')
281
  # Placeholder value, modify according to your requirements
282
- parameters['potts_proposal'] = container.selectbox('Select Potts proposal', ['dlmc', 'chromatic'], index=0)
283
 
284
  if 'potts_symmetry_order' in options:
285
- container.write('potts_symmetry_order is selected!')
286
- parameters['potts_symmetry_order'] = container.number_input('Enter symmetry order for Potts', key='potts_symmetry_order')
287
 
288
  if 'verbose' in options:
289
- container.write('verbose is selected!')
290
- parameters['verbose'] = container.checkbox('Enable Verbose', value=False)
291
 
292
  return parameters
293
 
294
-
295
-
296
  def conposeConditioner():
297
  options = st.sidebar.multiselect(
298
  'Choose conditioners for sampling',
 
1
+ from utils import *
 
 
 
 
 
 
 
2
 
 
3
 
4
+ st.title("Protein Design Driven by Chroma")
5
 
6
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
7
  def composeSample(composed_cond,output,**kwargs):
8
 
9
  protein, trajectories = chroma.sample(chain_lengths=[100],
 
11
 
12
  render(protein, trajectories, output=output)
13
 
14
+ def composeConditionerSampleDemo(style,resn):
15
+ st.caption("Here, Our objective is to facilitate scientists in the unrestricted design of protein.")
16
+
17
  output='./output/free_protein.pdb'
18
 
19
  backboneArgs=selectBackboneArgs()
 
91
 
92
  parameters={}
93
  if 'steps' in options:
94
+ parameters['steps']=container.number_input("steps:The number of integration steps for the SDE. Default is 500.",min_value=150,max_value=500,step=50,value=200,key='steps_sample')
95
  if 'samples' in options:
96
+ parameters['samples']=container.number_input("samples:The number of proteins to sample. Default is 1",min_value=1,max_value=5,value=1,step=1,key='samples')
97
  if 'chain_lengths' in options:
98
+ parameters['chain_lengths'] = container.number_input("chain_lengths:The lengths of the protein chains. Default is [100].",min_value=50,max_value=350, step=50,value=100,key='chain_lengths')
99
 
100
  if 'tspan' in options:
101
+ parameters['tspan'] = container.slider('tspan:Select time span', min_value=0.001, max_value=1.0, value=(1.0, 0.001),step=0.001)
102
 
103
  if 'langevin_factor' in options:
104
+ parameters['langevin_factor'] = container.number_input('langevin_factor:The factor that controls the strength of the Langevin noise. Default is 2.',min_value=1.0, max_value=5.0, value=2.0, step=1,
105
  key='langevin_factor')
106
 
107
  if 'langevin_isothermal' in options:
108
+ parameters['langevin_isothermal'] = container.checkbox("langevin_isothermal:Whether to use the isothermal version of the Langevin SDE. Default is False",value=False)
109
 
110
  if 'inverse_temperature' in options:
111
+ parameters['inverse_temperature'] = container.number_input('inverse_temperature:The inverse temperature parameter for the SDE. Default is 10.',min_value=0, max_value=40, value=10, step=2,
112
  key='inverse_temperature')
113
 
114
  if 'initialize_noise' in options:
115
+ parameters['initialize_noise'] = container.checkbox('initialize_noise:Whether to initialize the noise for the SDE integration. Default is True.',value=True)
116
 
117
  if 'integrate_func' in options:
118
+ parameters['integrate_func'] = container.selectbox('integrate_func:The name of the integration function to use. Default is “euler_maruyama”', ['euler_maruyama', 'heun'],
119
  index=0)
120
 
121
  if 'sde_func' in options:
122
+ parameters['sde_func'] = container.selectbox('sde_func:Select SDE Function', ['langevin', 'reverse_sde', 'ode'], index=0)
123
 
124
  if 'trajectory_length' in options:
125
+ parameters['trajectory_length'] = container.number_input('trajectory_length:The number of sampled steps in the trajectory output. Maximum is `steps`. Default 200.',min_value=50, max_value=300, value=200, step=50,
126
  key='trajectory_length')
127
 
128
  if 'protein_init' in options:
129
+ pdb_id=st.sidebar.text_input("protein_init: Select pdb_id@param ['5SV5', '6QAZ', '3BDI'] {allow-input:true}",'3BDI',key='pdb_id')
130
  protein = Protein(pdb_id, canonicalize=True, device=device)
131
  parameters['protein_init'] = protein
132
 
 
158
  parameters = {}
159
 
160
  if 'design_ban_S' in options:
 
161
  # Placeholder value, modify according to your requirements
162
+ parameters['design_ban_S'] = container.multiselect('design_ban_S:Select banned residues for design', ['Res1', 'Res2'], default=[])
163
 
164
  if 'design_method' in options:
 
165
  # Placeholder value, modify according to your requirements
166
+ parameters['design_method'] = container.radio('design_method:Select design method', ['potts', 'autoregressive'], index=0)
167
 
168
  if 'design_selection' in options:
 
169
  # Placeholder value, modify according to your requirements
170
+ parameters['design_selection'] = container.text_input('design_selection:Enter design selection', key='design_selection')
171
 
172
  if 'design_t' in options:
173
+ parameters['design_t'] = container.number_input('design_t:Enter design temperature', min_value=0.0, value=0.5, key='design_t')
 
174
 
175
  if 'temperature_S' in options:
176
+ parameters['temperature_S'] = container.number_input('temperature_S:Enter S temperature', value=0.01, key='temperature_S')
 
177
 
178
  if 'temperature_chi' in options:
179
+ parameters['temperature_chi'] = container.number_input('temperature_chi:Enter chi temperature', value=1e-3, key='temperature_chi')
 
180
 
181
  if 'top_p_S' in options:
 
182
  # Placeholder value, modify according to your requirements
183
+ parameters['top_p_S'] = container.number_input('top_p_S:Enter top p for S', key='top_p_S')
184
 
185
  if 'regularization' in options:
 
186
  # Placeholder value, modify according to your requirements
187
+ parameters['regularization'] = container.selectbox('regularization:Select regularization method', ['LCP', 'Other'], index=0)
188
 
189
  if 'potts_mcmc_depth' in options:
190
+ parameters['potts_mcmc_depth'] = container.number_input('potts_mcmc_depth:Enter MCMC depth for Potts', value=500, key='potts_mcmc_depth')
 
191
 
192
  if 'potts_proposal' in options:
 
193
  # Placeholder value, modify according to your requirements
194
+ parameters['potts_proposal'] = container.selectbox('potts_proposal:Select Potts proposal', ['dlmc', 'chromatic'], index=0)
195
 
196
  if 'potts_symmetry_order' in options:
197
+ parameters['potts_symmetry_order'] = container.number_input('potts_symmetry_order:Enter symmetry order for Potts', key='potts_symmetry_order')
 
198
 
199
  if 'verbose' in options:
200
+ parameters['verbose'] = container.checkbox('verbose:Enable Verbose', value=False)
 
201
 
202
  return parameters
203
 
 
 
204
  def conposeConditioner():
205
  options = st.sidebar.multiselect(
206
  'Choose conditioners for sampling',
utils.py ADDED
@@ -0,0 +1,76 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ import os
2
+ import contextlib
3
+ import torch
4
+ import warnings
5
+ from tqdm import tqdm, TqdmExperimentalWarning
6
+ from functools import partialmethod
7
+ import streamlit as st
8
+ from stmol import *
9
+ from chroma.utility.api import register_key
10
+ from dotenv import load_dotenv
11
+ import locale
12
+ from chroma import Chroma, Protein, conditioners
13
+ from chroma.models import graph_classifier, procap
14
+ from chroma.utility.chroma import letter_to_point_cloud, plane_split_protein
15
+
16
+ os.environ["CUBLAS_WORKSPACE_CONFIG"] = ":4096:8"
17
+ warnings.filterwarnings("ignore", category=TqdmExperimentalWarning)
18
+ tqdm.__init__ = partialmethod(tqdm.__init__, leave=False)
19
+
20
+ load_dotenv()
21
+ api_key = os.getenv("API_KEY")
22
+ register_key(api_key)
23
+
24
+ locale.getpreferredencoding = lambda: "UTF-8"
25
+ device = 'cuda' if torch.cuda.is_available() else 'cpu'
26
+ with contextlib.redirect_stdout(None):
27
+ chroma = Chroma(device=device)
28
+
29
+
30
+ def download(outputFile,newFileName,description):
31
+ with open(outputFile, "rb") as file:
32
+ btn = st.download_button(
33
+ label=description,
34
+ data=file,
35
+ file_name=newFileName,
36
+ )
37
+
38
+
39
+
40
+ def display(output,style,resn):
41
+ # imformation
42
+ protein=Protein.from_PDB(output,device=device)
43
+ st.subheader("Protein Information:")
44
+ st.write(f"Device: GPU")
45
+ st.write(f"Protein Length: {len(protein)} residues")
46
+ st.write(f"Structured Residue Count: {protein.length(structured=True)}")
47
+
48
+ # 显示 Protein 的序列
49
+ st.subheader("Protein Sequence:")
50
+ protein_sequence = protein.sequence(format="three-letter-list")
51
+ st.markdown(f"**Protein Sequence:** {protein_sequence}")
52
+ st.write(protein_sequence)
53
+ # 显示 Protein 的结构
54
+ with open(output, "r") as file:
55
+ pdb_content = file.read()
56
+
57
+ obj = makeobj(pdb_content,style=style,background='white')
58
+
59
+ # 使用 stmol 展示蛋白质结构
60
+ st.subheader("Protein Structure:")
61
+ traj_output = output.replace(".pdb", "_trajectory.pdb")
62
+
63
+ protein_newName = st.text_input("The specified file name. Default is {}.".format(output[output.rfind("/") + 1:])+"Please press [Enter] to confirm the change before download.", value=output[output.rfind("/") + 1:], key='protein_newName')
64
+ download(output,protein_newName,"Download sample")
65
+ traj_newName = st.text_input("The specified file name. Default is {}.".format(traj_output[traj_output.rfind("/") + 1:])+"Please press [Enter] to confirm the change before download.", value=traj_output[traj_output.rfind("/") + 1:], key='traj_newName')
66
+ download(traj_output,traj_newName,"Download trajectory")
67
+ if resn !='*':
68
+ obj = render_pdb_resn(obj ,resn_lst =resn)
69
+ showmol(obj, width=1800)
70
+
71
+ def render(protein, trajectories, output="./output/protein.pdb"):
72
+ protein.to_PDB(output)
73
+ traj_output = output.replace(".pdb", "_trajectory.pdb")
74
+ trajectories["trajectory"].to_PDB(traj_output)
75
+
76
+