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Sukanyaaa commited on
Commit
6b17b95
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1 Parent(s): a3bc678

fix Dockerfile

Browse files
Files changed (6) hide show
  1. Dockerfile +1 -1
  2. holo_ligand.pdb +900 -0
  3. inference_app.py +99 -30
  4. output.pdb +0 -0
  5. test_out (1).pdb +0 -0
  6. test_out.pdb +0 -824
Dockerfile CHANGED
@@ -9,7 +9,7 @@ COPY . .
9
  # install dependcies
10
  RUN conda install -y pandas numpy scikit-learn
11
  RUN pip install --no-cache-dir -r requirements.txt
12
-
13
  #if you need to download executable and run them switch to the default non-root user
14
  USER user
15
 
 
9
  # install dependcies
10
  RUN conda install -y pandas numpy scikit-learn
11
  RUN pip install --no-cache-dir -r requirements.txt
12
+ RUN pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.4.0+cpu.html
13
  #if you need to download executable and run them switch to the default non-root user
14
  USER user
15
 
holo_ligand.pdb ADDED
@@ -0,0 +1,900 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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181
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186
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187
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188
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189
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190
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191
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192
+ ATOM 192 HG13 ILE A 11 -11.105 3.942 -8.672 1.00 8.42 H
193
+ ATOM 193 HG21 ILE A 11 -9.288 2.179 -7.397 1.00 9.47 H
194
+ ATOM 194 HG22 ILE A 11 -8.279 3.084 -6.870 1.00 9.47 H
195
+ ATOM 195 HG23 ILE A 11 -9.046 3.130 -6.509 1.00 9.47 H
196
+ ATOM 196 HD11 ILE A 11 -12.050 2.176 -9.197 1.00 9.03 H
197
+ ATOM 197 HD12 ILE A 11 -11.268 2.212 -9.541 1.00 9.03 H
198
+ ATOM 198 HD13 ILE A 11 -11.011 1.719 -8.585 1.00 9.03 H
199
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200
+ ATOM 200 CA HIS A 12 -6.508 5.425 -7.022 1.00 7.35 C
201
+ ATOM 201 C HIS A 12 -5.989 6.504 -6.227 1.00 6.96 C
202
+ ATOM 202 O HIS A 12 -5.164 6.562 -5.399 1.00 7.32 O
203
+ ATOM 203 CB HIS A 12 -6.340 5.470 -7.877 1.00 7.92 C
204
+ ATOM 204 CG HIS A 12 -5.222 5.782 -7.493 1.00 7.89 C
205
+ ATOM 205 ND1 HIS A 12 -4.777 6.828 -7.397 1.00 9.12 N
206
+ ATOM 206 CD2 HIS A 12 -4.441 5.199 -7.129 1.00 8.78 C
207
+ ATOM 207 CE1 HIS A 12 -3.769 6.872 -6.999 1.00 9.31 C
208
+ ATOM 208 NE2 HIS A 12 -3.546 5.896 -6.828 1.00 8.42 N
209
+ ATOM 209 H HIS A 12 -8.004 5.137 -8.090 1.00 7.40 H
210
+ ATOM 210 HA HIS A 12 -6.182 4.836 -6.683 1.00 8.82 H
211
+ ATOM 211 HB2 HIS A 12 -6.605 4.753 -8.325 1.00 9.51 H
212
+ ATOM 212 HB3 HIS A 12 -6.709 6.010 -8.255 1.00 9.51 H
213
+ ATOM 213 HD1 HIS A 12 -5.102 7.368 -7.565 1.00 10.94 H
214
+ ATOM 214 HD2 HIS A 12 -4.499 4.464 -7.087 1.00 10.53 H
215
+ ATOM 215 HE1 HIS A 12 -3.299 7.486 -6.870 1.00 11.17 H
216
+ ATOM 216 N SER A 13 -6.480 7.351 -6.455 1.00 7.01 N
217
+ ATOM 217 CA ASER A 13 -8.623 11.364 -5.525 0.71 7.95 C
218
+ ATOM 218 CA BSER A 13 -8.618 11.359 -5.526 0.29 7.58 C
219
+ ATOM 219 C SER A 13 -6.012 8.208 -4.742 1.00 6.62 C
220
+ ATOM 220 O SER A 13 -5.241 8.645 -3.896 1.00 7.18 O
221
+ ATOM 221 CB ASER A 13 -9.611 12.479 -5.877 0.71 8.54 C
222
+ ATOM 222 CB BSER A 13 -9.610 12.467 -5.870 0.29 8.17 C
223
+ ATOM 223 OG ASER A 13 -9.259 13.112 -7.100 0.71 10.38 O
224
+ ATOM 224 OG BSER A 13 -9.516 13.526 -4.935 0.29 9.47 O
225
+ ATOM 225 H ASER A 13 -9.273 10.396 -7.125 0.71 7.70 H
226
+ ATOM 226 H BSER A 13 -9.274 10.397 -7.124 0.29 8.12 H
227
+ ATOM 227 HA ASER A 13 -7.720 11.747 -5.536 0.71 9.53 H
228
+ ATOM 228 HA BSER A 13 -7.717 11.743 -5.539 0.29 9.09 H
229
+ ATOM 229 HB2ASER A 13 -10.498 12.097 -5.964 0.71 10.25 H
230
+ ATOM 230 HB2BSER A 13 -9.409 12.808 -6.756 0.29 9.81 H
231
+ ATOM 231 HB3ASER A 13 -9.605 13.141 -5.167 0.71 10.25 H
232
+ ATOM 232 HB3BSER A 13 -10.510 12.105 -5.850 0.29 9.81 H
233
+ ATOM 233 HG ASER A 13 -9.797 13.705 -7.274 0.71 12.46 H
234
+ ATOM 234 HG BSER A 13 -8.944 13.354 -4.373 0.29 11.36 H
235
+ ATOM 235 N PHE A 14 -6.814 7.575 -4.861 1.00 6.35 N
236
+ ATOM 236 CA PHE A 14 -6.802 7.382 -3.971 1.00 7.07 C
237
+ ATOM 237 C PHE A 14 -5.971 6.725 -3.348 1.00 6.30 C
238
+ ATOM 238 O PHE A 14 -5.539 6.886 -2.422 1.00 7.06 O
239
+ ATOM 239 CB PHE A 14 -7.872 6.828 -4.271 1.00 6.54 C
240
+ ATOM 240 CG PHE A 14 -8.655 7.577 -4.579 1.00 7.13 C
241
+ ATOM 241 CD1 PHE A 14 -8.419 8.583 -3.951 1.00 8.00 C
242
+ ATOM 242 CD2 PHE A 14 -9.624 7.282 -5.491 1.00 7.68 C
243
+ ATOM 243 CE1 PHE A 14 -9.133 9.278 -4.228 1.00 9.14 C
244
+ ATOM 244 CE2 PHE A 14 -10.344 7.985 -5.764 1.00 9.66 C
245
+ ATOM 245 CZ PHE A 14 -10.092 8.978 -5.129 1.00 9.61 C
246
+ ATOM 246 H PHE A 14 -7.367 7.250 -5.439 1.00 7.62 H
247
+ ATOM 247 HA PHE A 14 -6.632 8.094 -3.526 1.00 8.49 H
248
+ ATOM 248 HB2 PHE A 14 -8.142 6.222 -4.845 1.00 7.85 H
249
+ ATOM 249 HB3 PHE A 14 -7.800 6.558 -3.694 1.00 7.85 H
250
+ ATOM 250 HD1 PHE A 14 -7.770 8.795 -3.337 1.00 9.60 H
251
+ ATOM 251 HD2 PHE A 14 -9.797 6.609 -5.921 1.00 9.21 H
252
+ ATOM 252 HE1 PHE A 14 -8.964 9.951 -3.798 1.00 10.97 H
253
+ ATOM 253 HE2 PHE A 14 -10.995 7.782 -6.378 1.00 11.59 H
254
+ ATOM 254 HZ PHE A 14 -10.571 9.448 -5.312 1.00 11.53 H
255
+ ATOM 255 N ILE A 15 -5.730 5.996 -3.840 1.00 6.16 N
256
+ ATOM 256 CA ILE A 15 -4.869 5.429 -3.267 1.00 6.63 C
257
+ ATOM 257 C ILE A 15 -3.862 6.255 -2.548 1.00 5.92 C
258
+ ATOM 258 O ILE A 15 -3.271 6.183 -1.650 1.00 6.63 O
259
+ ATOM 259 CB ILE A 15 -4.753 4.591 -3.987 1.00 7.14 C
260
+ ATOM 260 CG1 ILE A 15 -5.634 3.595 -4.472 1.00 7.96 C
261
+ ATOM 261 CG2 ILE A 15 -3.691 4.253 -3.403 1.00 8.25 C
262
+ ATOM 262 CD1 ILE A 15 -5.758 2.841 -5.358 1.00 9.64 C
263
+ ATOM 263 H ILE A 15 -6.046 5.818 -4.493 1.00 7.39 H
264
+ ATOM 264 HA ILE A 15 -5.012 5.027 -2.851 1.00 7.95 H
265
+ ATOM 265 HB ILE A 15 -4.807 4.932 -4.526 1.00 8.57 H
266
+ ATOM 266 HG12 ILE A 15 -5.500 3.171 -3.956 1.00 9.55 H
267
+ ATOM 267 HG13 ILE A 15 -6.287 3.852 -4.712 1.00 9.55 H
268
+ ATOM 268 HG21 ILE A 15 -3.634 3.733 -3.863 1.00 9.90 H
269
+ ATOM 269 HG22 ILE A 15 -3.157 4.891 -3.125 1.00 9.90 H
270
+ ATOM 270 HG23 ILE A 15 -3.629 3.927 -2.861 1.00 9.90 H
271
+ ATOM 271 HD11 ILE A 15 -6.324 2.244 -5.611 1.00 11.57 H
272
+ ATOM 272 HD12 ILE A 15 -5.903 3.242 -5.884 1.00 11.57 H
273
+ ATOM 273 HD13 ILE A 15 -5.122 2.567 -5.133 1.00 11.57 H
274
+ ATOM 274 N HIS A 16 -3.650 7.042 -2.929 1.00 6.36 N
275
+ ATOM 275 CA HIS A 16 -2.684 7.842 -2.285 1.00 7.33 C
276
+ ATOM 276 C HIS A 16 -2.671 8.616 -1.457 1.00 6.32 C
277
+ ATOM 277 O HIS A 16 -1.854 8.934 -0.607 1.00 7.66 O
278
+ ATOM 278 CB HIS A 16 -2.449 8.439 -2.934 1.00 7.74 C
279
+ ATOM 279 CG HIS A 16 -2.088 7.721 -3.455 1.00 8.08 C
280
+ ATOM 280 ND1 HIS A 16 -1.144 7.381 -2.922 1.00 9.26 N
281
+ ATOM 281 CD2 HIS A 16 -2.582 7.166 -4.429 1.00 8.15 C
282
+ ATOM 282 CE1 HIS A 16 -1.053 6.692 -3.561 1.00 9.60 C
283
+ ATOM 283 NE2 HIS A 16 -1.910 6.557 -4.483 1.00 9.25 N
284
+ ATOM 284 H HIS A 16 -4.043 7.133 -3.545 1.00 7.63 H
285
+ ATOM 285 HA HIS A 16 -2.117 7.436 -1.932 1.00 8.80 H
286
+ ATOM 286 HB2 HIS A 16 -3.078 8.661 -3.451 1.00 9.29 H
287
+ ATOM 287 HB3 HIS A 16 -1.904 9.075 -2.501 1.00 9.29 H
288
+ ATOM 288 HD1 HIS A 16 -0.682 7.597 -2.278 1.00 11.11 H
289
+ ATOM 289 HD2 HIS A 16 -3.240 7.220 -4.971 1.00 9.78 H
290
+ ATOM 290 HE1 HIS A 16 -0.475 6.370 -3.393 1.00 11.52 H
291
+ ATOM 291 N GLN A 17 -3.570 8.875 -1.667 1.00 7.05 N
292
+ ATOM 292 CA GLN A 17 -3.614 9.534 -0.872 1.00 7.60 C
293
+ ATOM 293 C GLN A 17 -3.379 8.898 -0.032 1.00 6.61 C
294
+ ATOM 294 O GLN A 17 -2.840 9.360 0.872 1.00 7.93 O
295
+ ATOM 295 CB GLN A 17 -4.690 9.844 -1.332 1.00 8.96 C
296
+ ATOM 296 CG GLN A 17 -4.924 10.663 -2.025 1.00 11.07 C
297
+ ATOM 297 CD GLN A 17 -6.034 10.881 -2.498 1.00 15.24 C
298
+ ATOM 298 OE1 GLN A 17 -6.471 10.812 -2.042 1.00 18.33 O
299
+ ATOM 299 NE2 GLN A 17 -6.493 11.134 -3.410 1.00 17.55 N
300
+ ATOM 300 H GLN A 17 -4.154 8.683 -2.252 1.00 8.46 H
301
+ ATOM 301 HA GLN A 17 -3.091 10.208 -0.570 1.00 9.12 H
302
+ ATOM 302 HB2 GLN A 17 -5.214 9.185 -1.732 1.00 10.75 H
303
+ ATOM 303 HB3 GLN A 17 -4.750 10.163 -0.779 1.00 10.75 H
304
+ ATOM 304 HG2 GLN A 17 -4.444 11.351 -1.628 1.00 13.29 H
305
+ ATOM 305 HG3 GLN A 17 -4.847 10.373 -2.574 1.00 13.29 H
306
+ ATOM 306 HE21 GLN A 17 -6.166 11.170 -3.708 1.00 21.06 H
307
+ ATOM 307 HE22 GLN A 17 -7.119 11.264 -3.706 1.00 21.06 H
308
+ ATOM 308 N ALA A 18 -3.798 7.842 -0.330 1.00 6.49 N
309
+ ATOM 309 CA ALA A 18 -3.634 7.165 0.405 1.00 6.85 C
310
+ ATOM 310 C ALA A 18 -2.503 7.005 1.020 1.00 6.30 C
311
+ ATOM 311 O ALA A 18 -2.062 7.016 1.935 1.00 6.80 O
312
+ ATOM 312 CB ALA A 18 -4.386 6.064 -0.142 1.00 7.39 C
313
+ ATOM 313 H ALA A 18 -4.181 7.497 -0.956 1.00 7.79 H
314
+ ATOM 314 HA ALA A 18 -3.782 7.536 0.883 1.00 8.22 H
315
+ ATOM 315 HB1 ALA A 18 -4.267 5.629 0.356 1.00 8.87 H
316
+ ATOM 316 HB2 ALA A 18 -5.089 6.195 -0.488 1.00 8.87 H
317
+ ATOM 317 HB3 ALA A 18 -4.263 5.695 -0.626 1.00 8.87 H
318
+ ATOM 318 N LYS A 19 -2.015 6.886 0.542 1.00 6.36 N
319
+ ATOM 319 CA LYS A 19 -0.905 6.811 1.117 1.00 6.45 C
320
+ ATOM 320 C LYS A 19 -0.234 7.867 1.904 1.00 6.87 C
321
+ ATOM 321 O LYS A 19 0.491 7.836 2.772 1.00 7.34 O
322
+ ATOM 322 CB LYS A 19 -0.547 6.582 0.394 1.00 7.06 C
323
+ ATOM 323 CG LYS A 19 -0.944 5.428 -0.251 1.00 7.44 C
324
+ ATOM 324 CD LYS A 19 -0.560 5.302 -0.956 1.00 9.34 C
325
+ ATOM 325 CE LYS A 19 -0.768 4.144 -1.481 1.00 10.11 C
326
+ ATOM 326 NZ LYS A 19 -0.321 4.120 -2.118 1.00 12.42 N
327
+ ATOM 327 H LYS A 19 -2.300 6.848 -0.102 1.00 7.64 H
328
+ ATOM 328 HA LYS A 19 -0.796 6.207 1.480 1.00 7.74 H
329
+ ATOM 329 HB2 LYS A 19 -0.788 7.086 -0.068 1.00 8.47 H
330
+ ATOM 330 HB3 LYS A 19 0.209 6.700 0.796 1.00 8.47 H
331
+ ATOM 331 HG2 LYS A 19 -0.686 4.905 0.191 1.00 8.93 H
332
+ ATOM 332 HG3 LYS A 19 -1.701 5.287 -0.667 1.00 8.93 H
333
+ ATOM 333 HD2 LYS A 19 -0.911 5.730 -1.477 1.00 11.21 H
334
+ ATOM 334 HD3 LYS A 19 0.188 5.565 -0.558 1.00 11.21 H
335
+ ATOM 335 HE2 LYS A 19 -0.429 3.694 -0.979 1.00 12.14 H
336
+ ATOM 336 HE3 LYS A 19 -1.514 3.872 -1.924 1.00 12.14 H
337
+ ATOM 337 HZ1 LYS A 19 -0.434 3.436 -2.442 1.00 14.91 H
338
+ ATOM 338 HZ2 LYS A 19 -0.620 4.536 -2.578 1.00 14.91 H
339
+ ATOM 339 HZ3 LYS A 19 0.363 4.373 -1.722 1.00 14.91 H
340
+ ATOM 340 N ALA A 20 -0.468 8.800 1.597 1.00 7.26 N
341
+ ATOM 341 CA ALA A 20 0.118 9.860 2.290 1.00 9.09 C
342
+ ATOM 342 C ALA A 20 0.003 10.047 3.190 1.00 8.03 C
343
+ ATOM 343 O ALA A 20 0.656 10.711 3.980 1.00 9.79 O
344
+ ATOM 344 CB ALA A 20 -0.221 10.780 1.704 1.00 11.44 C
345
+ ATOM 345 H ALA A 20 -0.962 8.845 0.992 1.00 8.71 H
346
+ ATOM 346 HA ALA A 20 0.860 9.882 2.566 1.00 10.91 H
347
+ ATOM 347 HB1 ALA A 20 0.169 11.469 2.168 1.00 13.73 H
348
+ ATOM 348 HB2 ALA A 20 -0.089 10.679 1.176 1.00 13.73 H
349
+ ATOM 349 HB3 ALA A 20 -0.953 10.758 1.408 1.00 13.73 H
350
+ ATOM 350 N ALA A 21 -0.839 9.471 3.059 1.00 7.43 N
351
+ ATOM 351 CA ALA A 21 -1.006 9.506 3.885 1.00 8.21 C
352
+ ATOM 352 C ALA A 21 -0.706 8.521 4.395 1.00 7.51 C
353
+ ATOM 353 O ALA A 21 -0.901 8.362 5.029 1.00 9.70 O
354
+ ATOM 354 CB ALA A 21 -2.129 9.588 3.503 1.00 9.86 C
355
+ ATOM 355 H ALA A 21 -1.330 9.050 2.492 1.00 8.91 H
356
+ ATOM 356 HA ALA A 21 -0.561 10.166 4.409 1.00 9.85 H
357
+ ATOM 357 HB1 ALA A 21 -2.215 9.609 4.062 1.00 11.84 H
358
+ ATOM 358 HB2 ALA A 21 -2.282 10.246 3.241 1.00 11.84 H
359
+ ATOM 359 HB3 ALA A 21 -2.583 8.960 2.973 1.00 11.84 H
360
+ ATOM 360 N GLY A 22 -0.213 7.868 4.142 1.00 7.73 N
361
+ ATOM 361 CA GLY A 22 0.173 6.970 4.658 1.00 8.18 C
362
+ ATOM 362 C GLY A 22 -0.673 6.124 4.533 1.00 8.69 C
363
+ ATOM 363 O GLY A 22 -0.497 5.662 5.237 1.00 10.54 O
364
+ ATOM 364 H GLY A 22 -0.092 7.928 3.678 1.00 9.27 H
365
+ ATOM 365 HA2 GLY A 22 0.532 6.601 4.393 1.00 9.82 H
366
+ ATOM 366 HA3 GLY A 22 0.671 7.263 5.382 1.00 9.82 H
367
+ ATOM 367 N ARG A 23 -1.584 5.900 3.636 1.00 8.43 N
368
+ ATOM 368 CA ARG A 23 -2.462 5.143 3.458 1.00 9.81 C
369
+ ATOM 369 C ARG A 23 -2.588 4.057 2.828 1.00 10.01 C
370
+ ATOM 370 O ARG A 23 -3.206 3.825 1.893 1.00 11.28 O
371
+ ATOM 371 CB ARG A 23 -3.436 5.625 2.925 1.00 10.19 C
372
+ ATOM 372 CG ARG A 23 -3.374 6.620 3.600 1.00 10.10 C
373
+ ATOM 373 CD ARG A 23 -4.260 7.173 3.016 1.00 11.02 C
374
+ ATOM 374 NE ARG A 23 -4.167 8.174 3.652 1.00 11.35 N
375
+ ATOM 375 CZ ARG A 23 -4.883 8.797 3.349 1.00 13.49 C
376
+ ATOM 376 NH1 ARG A 23 -5.758 8.500 2.431 1.00 16.06 N
377
+ ATOM 377 NH2 ARG A 23 -4.726 9.702 3.970 1.00 14.74 N
378
+ ATOM 378 H ARG A 23 -1.714 6.175 3.119 1.00 10.12 H
379
+ ATOM 379 HA ARG A 23 -2.329 5.021 4.113 1.00 11.77 H
380
+ ATOM 380 HB2 ARG A 23 -3.524 5.837 2.320 1.00 12.22 H
381
+ ATOM 381 HB3 ARG A 23 -4.031 5.087 2.739 1.00 12.22 H
382
+ ATOM 382 HG2 ARG A 23 -3.401 6.406 4.153 1.00 12.12 H
383
+ ATOM 383 HG3 ARG A 23 -2.732 7.128 3.868 1.00 12.12 H
384
+ ATOM 384 HD2 ARG A 23 -4.265 7.358 2.438 1.00 13.23 H
385
+ ATOM 385 HD3 ARG A 23 -4.906 6.694 2.784 1.00 13.23 H
386
+ ATOM 386 HE ARG A 23 -3.578 8.422 4.221 1.00 13.62 H
387
+ ATOM 387 HH11 ARG A 23 -5.854 7.908 2.027 1.00 19.27 H
388
+ ATOM 388 HH12 ARG A 23 -6.229 8.905 2.234 1.00 19.27 H
389
+ ATOM 389 HH21 ARG A 23 -4.158 9.885 4.568 1.00 17.68 H
390
+ ATOM 390 HH22 ARG A 23 -5.196 10.107 3.782 1.00 17.68 H
391
+ ATOM 391 N AMET A 24 -5.487 2.760 6.036 0.77 9.60 N
392
+ ATOM 392 N BMET A 24 -5.456 2.779 6.055 0.23 10.54 N
393
+ ATOM 393 CA AMET A 24 -4.955 1.744 5.166 0.77 10.79 C
394
+ ATOM 394 CA BMET A 24 -4.916 1.680 5.264 0.23 11.38 C
395
+ ATOM 395 C AMET A 24 -6.010 0.785 4.629 0.77 9.09 C
396
+ ATOM 396 C BMET A 24 -5.999 0.803 4.647 0.23 9.76 C
397
+ ATOM 397 O AMET A 24 -5.955 0.394 3.473 0.77 9.64 O
398
+ ATOM 398 O BMET A 24 -5.955 0.495 3.457 0.23 9.84 O
399
+ ATOM 399 CB AMET A 24 -3.867 0.988 5.892 0.77 14.30 C
400
+ ATOM 400 CB BMET A 24 -3.994 0.827 6.141 0.23 14.05 C
401
+ ATOM 401 CG AMET A 24 -3.139 0.060 4.996 0.77 16.39 C
402
+ ATOM 402 CG BMET A 24 -3.350 -0.344 5.419 0.23 16.08 C
403
+ ATOM 403 SD AMET A 24 -1.591 -0.429 5.727 0.77 18.34 S
404
+ ATOM 404 SD BMET A 24 -2.299 0.163 4.046 0.23 18.35 S
405
+ ATOM 405 CE AMET A 24 -0.562 1.009 5.413 0.77 18.98 C
406
+ ATOM 406 CE BMET A 24 -1.015 1.060 4.912 0.23 18.63 C
407
+ ATOM 407 H AMET A 24 -5.252 2.687 6.860 0.77 11.52 H
408
+ ATOM 408 H BMET A 24 -5.198 2.767 6.875 0.23 12.65 H
409
+ ATOM 409 HA AMET A 24 -4.535 2.190 4.401 0.77 12.94 H
410
+ ATOM 410 HA BMET A 24 -4.371 2.056 4.541 0.23 13.65 H
411
+ ATOM 411 HB2AMET A 24 -3.228 1.621 6.255 0.77 17.16 H
412
+ ATOM 412 HB2BMET A 24 -3.282 1.390 6.483 0.23 16.86 H
413
+ ATOM 413 HB3AMET A 24 -4.265 0.468 6.607 0.77 17.16 H
414
+ ATOM 414 HB3BMET A 24 -4.512 0.469 6.879 0.23 16.86 H
415
+ ATOM 415 HG2AMET A 24 -3.675 -0.736 4.851 0.77 19.67 H
416
+ ATOM 416 HG2BMET A 24 -2.802 -0.838 6.048 0.23 19.30 H
417
+ ATOM 417 HG3AMET A 24 -2.954 0.503 4.153 0.77 19.67 H
418
+ ATOM 418 HG3BMET A 24 -4.047 -0.918 5.065 0.23 19.30 H
419
+ ATOM 419 HE1AMET A 24 0.314 0.851 5.773 0.77 22.78 H
420
+ ATOM 420 HE1BMET A 24 -0.378 1.388 4.273 0.23 22.36 H
421
+ ATOM 421 HE2AMET A 24 -0.506 1.152 4.466 0.77 22.78 H
422
+ ATOM 422 HE2BMET A 24 -1.413 1.794 5.385 0.23 22.36 H
423
+ ATOM 423 HE3AMET A 24 -0.957 1.774 5.838 0.77 22.78 H
424
+ ATOM 424 HE3BMET A 24 -0.583 0.466 5.531 0.23 22.36 H
425
+ ATOM 425 N ASP A 25 -3.477 1.390 2.573 1.00 8.55 N
426
+ ATOM 426 CA ASP A 25 -4.460 0.612 1.999 1.00 8.97 C
427
+ ATOM 427 C ASP A 25 -5.269 1.022 1.054 1.00 8.46 C
428
+ ATOM 428 O ASP A 25 -5.859 0.372 0.227 1.00 10.21 O
429
+ ATOM 429 CB ASP A 25 -4.858 0.392 2.674 1.00 11.46 C
430
+ ATOM 430 CG ASP A 25 -5.885 -0.404 2.084 1.00 15.63 C
431
+ ATOM 431 OD1 ASP A 25 -5.875 -1.400 1.896 1.00 18.58 O
432
+ ATOM 432 OD2 ASP A 25 -6.697 -0.033 1.802 1.00 15.60 O
433
+ ATOM 433 H AASP A 25 -7.019 0.616 6.289 0.50 10.26 H
434
+ ATOM 434 H BASP A 25 -7.025 0.609 6.290 0.50 10.26 H
435
+ ATOM 435 HA ASP A 25 -4.343 -0.086 1.756 1.00 10.77 H
436
+ ATOM 436 HB2 ASP A 25 -4.349 0.079 3.229 1.00 13.75 H
437
+ ATOM 437 HB3 ASP A 25 -4.960 1.075 2.943 1.00 13.75 H
438
+ ATOM 438 N GLU A 26 -5.308 2.086 1.173 1.00 8.28 N
439
+ ATOM 439 CA GLU A 26 -6.009 2.556 0.297 1.00 8.94 C
440
+ ATOM 440 C GLU A 26 -5.761 2.361 -0.516 1.00 8.28 C
441
+ ATOM 441 O GLU A 26 -6.455 2.028 -1.420 1.00 9.04 O
442
+ ATOM 442 CB GLU A 26 -5.944 3.787 0.619 1.00 9.32 C
443
+ ATOM 443 CG GLU A 26 -6.716 4.270 -0.268 1.00 9.98 C
444
+ ATOM 444 CD GLU A 26 -6.679 5.507 -0.017 1.00 9.84 C
445
+ ATOM 445 OE1 GLU A 26 -6.078 6.052 0.882 1.00 12.00 O
446
+ ATOM 446 OE2 GLU A 26 -7.286 5.910 -0.773 1.00 11.25 O
447
+ ATOM 447 H GLU A 26 -4.941 2.550 1.746 1.00 9.93 H
448
+ ATOM 448 HA GLU A 26 -6.727 2.189 -0.008 1.00 10.73 H
449
+ ATOM 449 HB2 GLU A 26 -6.096 3.897 1.139 1.00 11.18 H
450
+ ATOM 450 HB3 GLU A 26 -5.248 4.171 0.886 1.00 11.18 H
451
+ ATOM 451 HG2 GLU A 26 -6.582 4.140 -0.800 1.00 11.97 H
452
+ ATOM 452 HG3 GLU A 26 -7.415 3.903 -0.525 1.00 11.97 H
453
+ ATOM 453 N VAL A 27 -4.765 2.564 -0.196 1.00 7.75 N
454
+ ATOM 454 CA VAL A 27 -4.453 2.392 -0.915 1.00 7.89 C
455
+ ATOM 455 C VAL A 27 -4.818 1.207 -1.499 1.00 7.94 C
456
+ ATOM 456 O VAL A 27 -5.215 0.996 -2.428 1.00 8.89 O
457
+ ATOM 457 CB VAL A 27 -3.253 2.727 -0.353 1.00 7.69 C
458
+ ATOM 458 CG1 VAL A 27 -2.886 2.320 -1.033 1.00 9.01 C
459
+ ATOM 459 CG2 VAL A 27 -2.934 3.969 0.004 1.00 9.04 C
460
+ ATOM 460 H VAL A 27 -4.255 2.799 0.431 1.00 9.30 H
461
+ ATOM 461 HA VAL A 27 -4.780 2.859 -1.414 1.00 9.46 H
462
+ ATOM 462 HB VAL A 27 -2.911 2.398 0.251 1.00 9.23 H
463
+ ATOM 463 HG11 VAL A 27 -2.143 2.542 -0.660 1.00 10.82 H
464
+ ATOM 464 HG12 VAL A 27 -3.069 1.535 -1.225 1.00 10.82 H
465
+ ATOM 465 HG13 VAL A 27 -3.218 2.632 -1.630 1.00 10.82 H
466
+ ATOM 466 HG21 VAL A 27 -2.191 4.164 0.349 1.00 10.85 H
467
+ ATOM 467 HG22 VAL A 27 -3.276 4.303 -0.580 1.00 10.85 H
468
+ ATOM 468 HG23 VAL A 27 -3.139 4.201 0.462 1.00 10.85 H
469
+ ATOM 469 N ARG A 28 -4.680 0.437 -0.961 1.00 8.78 N
470
+ ATOM 470 CA ARG A 28 -4.956 -0.713 -1.441 1.00 10.83 C
471
+ ATOM 471 C ARG A 28 -6.119 -1.026 -2.274 1.00 10.55 C
472
+ ATOM 472 O ARG A 28 -6.435 -1.588 -3.121 1.00 10.74 O
473
+ ATOM 473 CB ARG A 28 -4.644 -1.411 -0.629 1.00 13.24 C
474
+ ATOM 474 CG ARG A 28 -4.981 -2.632 -1.048 1.00 19.74 C
475
+ ATOM 475 CD ARG A 28 -4.821 -3.246 -0.223 1.00 24.74 C
476
+ ATOM 476 NE ARG A 28 -5.773 -3.996 -0.555 1.00 28.92 N
477
+ ATOM 477 CZ ARG A 28 -6.567 -3.695 -0.534 1.00 31.36 C
478
+ ATOM 478 NH1 ARG A 28 -6.533 -2.650 -0.197 1.00 32.02 N
479
+ ATOM 479 NH2 ARG A 28 -7.402 -4.440 -0.855 1.00 32.65 N
480
+ ATOM 480 H ARG A 28 -4.427 0.559 -0.317 1.00 10.53 H
481
+ ATOM 481 HA ARG A 28 -4.569 -0.853 -1.758 1.00 12.99 H
482
+ ATOM 482 HB2 ARG A 28 -3.891 -1.260 -0.165 1.00 15.89 H
483
+ ATOM 483 HB3 ARG A 28 -4.958 -1.212 -0.255 1.00 15.89 H
484
+ ATOM 484 HG2 ARG A 28 -5.716 -2.793 -1.593 1.00 23.69 H
485
+ ATOM 485 HG3 ARG A 28 -4.568 -2.879 -1.300 1.00 23.69 H
486
+ ATOM 486 HD2 ARG A 28 -4.275 -3.671 -0.069 1.00 29.69 H
487
+ ATOM 487 HD3 ARG A 28 -4.629 -2.724 0.384 1.00 29.69 H
488
+ ATOM 488 HE ARG A 28 -5.823 -4.677 -0.779 1.00 34.70 H
489
+ ATOM 489 HH11 ARG A 28 -5.994 -2.166 0.010 1.00 38.43 H
490
+ ATOM 490 HH12 ARG A 28 -7.049 -2.461 -0.186 1.00 38.43 H
491
+ ATOM 491 HH21 ARG A 28 -7.427 -5.114 -1.073 1.00 39.18 H
492
+ ATOM 492 HH22 ARG A 28 -7.917 -4.247 -0.843 1.00 39.18 H
493
+ ATOM 493 N THR A 29 -6.755 -0.640 -2.043 1.00 9.58 N
494
+ ATOM 494 CA THR A 29 -7.880 -0.887 -2.781 1.00 10.81 C
495
+ ATOM 495 C THR A 29 -8.181 -0.358 -3.694 1.00 9.24 C
496
+ ATOM 496 O THR A 29 -8.832 -0.870 -4.568 1.00 10.47 O
497
+ ATOM 497 CB THR A 29 -8.444 -0.504 -2.262 1.00 12.72 C
498
+ ATOM 498 OG1 THR A 29 -8.269 -1.150 -1.516 1.00 15.37 O
499
+ ATOM 499 CG2 THR A 29 -9.616 -0.615 -3.044 1.00 14.10 C
500
+ ATOM 500 H THR A 29 -6.557 -0.237 -1.467 1.00 11.50 H
501
+ ATOM 501 HA THR A 29 -8.103 -1.682 -3.031 1.00 12.97 H
502
+ ATOM 502 HB THR A 29 -8.161 0.261 -1.924 1.00 15.27 H
503
+ ATOM 503 HG1 THR A 29 -8.563 -0.955 -1.236 1.00 18.45 H
504
+ ATOM 504 HG21 THR A 29 -9.948 -0.373 -2.707 1.00 16.92 H
505
+ ATOM 505 HG22 THR A 29 -9.737 -0.175 -3.539 1.00 16.92 H
506
+ ATOM 506 HG23 THR A 29 -9.917 -1.366 -3.390 1.00 16.92 H
507
+ ATOM 507 N LEU A 30 -7.704 0.659 -3.507 1.00 8.52 N
508
+ ATOM 508 CA LEU A 30 -7.951 1.201 -4.348 1.00 7.42 C
509
+ ATOM 509 C LEU A 30 -7.635 0.641 -5.024 1.00 7.34 C
510
+ ATOM 510 O LEU A 30 -8.200 0.526 -5.958 1.00 8.69 O
511
+ ATOM 511 CB LEU A 30 -7.428 2.399 -3.948 1.00 7.41 C
512
+ ATOM 512 CG LEU A 30 -7.852 3.118 -3.457 1.00 7.45 C
513
+ ATOM 513 CD1 LEU A 30 -7.158 4.239 -2.973 1.00 8.59 C
514
+ ATOM 514 CD2 LEU A 30 -8.970 3.206 -4.233 1.00 10.54 C
515
+ ATOM 515 H LEU A 30 -7.244 1.047 -2.910 1.00 10.22 H
516
+ ATOM 516 HA LEU A 30 -8.706 1.171 -4.771 1.00 8.91 H
517
+ ATOM 517 HB2 LEU A 30 -6.693 2.441 -3.439 1.00 8.90 H
518
+ ATOM 518 HB3 LEU A 30 -7.509 2.704 -4.514 1.00 8.90 H
519
+ ATOM 519 HG LEU A 30 -7.834 2.798 -2.924 1.00 8.94 H
520
+ ATOM 520 HD11 LEU A 30 -7.424 4.693 -2.663 1.00 10.31 H
521
+ ATOM 521 HD12 LEU A 30 -6.463 4.160 -2.464 1.00 10.31 H
522
+ ATOM 522 HD13 LEU A 30 -7.156 4.556 -3.492 1.00 10.31 H
523
+ ATOM 523 HD21 LEU A 30 -9.212 3.663 -3.899 1.00 12.65 H
524
+ ATOM 524 HD22 LEU A 30 -8.996 3.522 -4.765 1.00 12.65 H
525
+ ATOM 525 HD23 LEU A 30 -9.392 2.485 -4.514 1.00 12.65 H
526
+ ATOM 526 N GLN A 31 -6.731 0.292 -4.555 1.00 8.25 N
527
+ ATOM 527 CA GLN A 31 -6.382 -0.298 -5.142 1.00 8.83 C
528
+ ATOM 528 C GLN A 31 -7.138 -1.360 -5.838 1.00 9.15 C
529
+ ATOM 529 O GLN A 31 -7.372 -1.632 -6.720 1.00 9.65 O
530
+ ATOM 530 CB GLN A 31 -5.304 -0.554 -4.424 1.00 10.03 C
531
+ ATOM 531 CG GLN A 31 -4.452 0.436 -3.958 1.00 10.61 C
532
+ ATOM 532 CD GLN A 31 -3.411 0.217 -3.127 1.00 11.93 C
533
+ ATOM 533 OE1 GLN A 31 -3.366 -0.469 -2.619 1.00 12.67 O
534
+ ATOM 534 NE2 GLN A 31 -2.568 0.822 -2.960 1.00 14.53 N
535
+ ATOM 535 H GLN A 31 -6.307 0.385 -3.903 1.00 9.90 H
536
+ ATOM 536 HA GLN A 31 -6.333 0.168 -5.572 1.00 10.60 H
537
+ ATOM 537 HB2 GLN A 31 -5.290 -0.832 -3.874 1.00 12.04 H
538
+ ATOM 538 HB3 GLN A 31 -5.161 -1.100 -4.804 1.00 12.04 H
539
+ ATOM 539 HG2 GLN A 31 -4.377 0.650 -4.484 1.00 12.73 H
540
+ ATOM 540 HG3 GLN A 31 -4.633 1.028 -3.658 1.00 12.73 H
541
+ ATOM 541 HE21 GLN A 31 -2.630 1.309 -3.317 1.00 17.43 H
542
+ ATOM 542 HE22 GLN A 31 -1.958 0.728 -2.496 1.00 17.43 H
543
+ ATOM 543 N GLU A 32 -7.522 -1.970 -5.444 1.00 10.04 N
544
+ ATOM 544 CA GLU A 32 -8.285 -2.973 -6.058 1.00 11.86 C
545
+ ATOM 545 C GLU A 32 -9.243 -2.728 -7.002 1.00 10.53 C
546
+ ATOM 546 O GLU A 32 -9.626 -3.305 -7.857 1.00 11.37 O
547
+ ATOM 547 CB GLU A 32 -8.605 -3.495 -5.423 1.00 15.43 C
548
+ ATOM 548 CG GLU A 32 -7.760 -4.000 -4.608 1.00 22.06 C
549
+ ATOM 549 CD GLU A 32 -8.002 -4.308 -3.848 1.00 27.95 C
550
+ ATOM 550 OE1 GLU A 32 -7.353 -4.723 -3.140 1.00 30.69 O
551
+ ATOM 551 OE2 GLU A 32 -8.835 -4.128 -3.950 1.00 29.73 O
552
+ ATOM 552 H GLU A 32 -7.351 -1.821 -4.823 1.00 12.04 H
553
+ ATOM 553 HA GLU A 32 -7.977 -3.494 -6.286 1.00 14.24 H
554
+ ATOM 554 HB2 GLU A 32 -8.779 -2.938 -5.084 1.00 18.52 H
555
+ ATOM 555 HB3 GLU A 32 -9.209 -4.071 -5.876 1.00 18.52 H
556
+ ATOM 556 HG2 GLU A 32 -7.684 -4.661 -4.936 1.00 26.47 H
557
+ ATOM 557 HG3 GLU A 32 -7.110 -3.478 -4.230 1.00 26.47 H
558
+ ATOM 558 N ASN A 33 -9.647 -1.889 -6.848 1.00 9.38 N
559
+ ATOM 559 CA ASN A 33 -10.565 -1.601 -7.705 1.00 9.60 C
560
+ ATOM 560 C ASN A 33 -10.334 -1.218 -8.450 1.00 8.40 C
561
+ ATOM 561 O ASN A 33 -10.954 -1.531 -9.379 1.00 9.41 O
562
+ ATOM 562 CB ASN A 33 -10.971 -0.715 -7.325 1.00 12.31 C
563
+ ATOM 563 CG ASN A 33 -11.562 -1.159 -6.879 1.00 16.30 C
564
+ ATOM 564 OD1 ASN A 33 -12.486 -1.611 -7.449 1.00 20.45 O
565
+ ATOM 565 ND2 ASN A 33 -11.042 -1.009 -5.868 1.00 18.11 N
566
+ ATOM 566 H ASN A 33 -9.408 -1.477 -6.264 1.00 11.26 H
567
+ ATOM 567 HA ASN A 33 -11.118 -2.252 -8.077 1.00 11.52 H
568
+ ATOM 568 HB2 ASN A 33 -10.385 -0.157 -6.795 1.00 14.77 H
569
+ ATOM 569 HB3 ASN A 33 -11.445 -0.394 -7.893 1.00 14.77 H
570
+ ATOM 570 HD21 ASN A 33 -10.403 -0.676 -5.494 1.00 21.73 H
571
+ ATOM 571 HD22 ASN A 33 -11.345 -1.246 -5.587 1.00 21.73 H
572
+ ATOM 572 N LEU A 34 -9.428 -0.559 -8.043 1.00 7.74 N
573
+ ATOM 573 CA LEU A 34 -9.129 -0.172 -8.696 1.00 8.40 C
574
+ ATOM 574 C LEU A 34 -9.106 -1.135 -9.380 1.00 8.24 C
575
+ ATOM 575 O LEU A 34 -9.514 -1.159 -10.298 1.00 8.35 O
576
+ ATOM 576 CB LEU A 34 -8.061 0.575 -8.044 1.00 8.92 C
577
+ ATOM 577 CG LEU A 34 -7.630 0.994 -8.637 1.00 10.44 C
578
+ ATOM 578 CD1 LEU A 34 -8.393 1.603 -9.406 1.00 12.76 C
579
+ ATOM 579 CD2 LEU A 34 -6.547 1.698 -7.932 1.00 12.64 C
580
+ ATOM 580 H LEU A 34 -8.976 -0.324 -7.398 1.00 9.29 H
581
+ ATOM 581 HA LEU A 34 -9.639 0.251 -9.136 1.00 10.07 H
582
+ ATOM 582 HB2 LEU A 34 -8.108 1.210 -7.660 1.00 10.71 H
583
+ ATOM 583 HB3 LEU A 34 -7.565 0.173 -7.575 1.00 10.71 H
584
+ ATOM 584 HG LEU A 34 -7.571 0.367 -9.018 1.00 12.53 H
585
+ ATOM 585 HD11 LEU A 34 -8.115 1.862 -9.772 1.00 15.32 H
586
+ ATOM 586 HD12 LEU A 34 -9.046 1.112 -9.871 1.00 15.32 H
587
+ ATOM 587 HD13 LEU A 34 -8.488 2.212 -9.048 1.00 15.32 H
588
+ ATOM 588 HD21 LEU A 34 -6.313 1.939 -8.339 1.00 15.17 H
589
+ ATOM 589 HD22 LEU A 34 -6.581 2.318 -7.536 1.00 15.17 H
590
+ ATOM 590 HD23 LEU A 34 -6.080 1.267 -7.489 1.00 15.17 H
591
+ ATOM 591 N HIS A 35 -8.629 -1.928 -8.940 1.00 7.85 N
592
+ ATOM 592 CA HIS A 35 -8.523 -2.830 -9.531 1.00 9.05 C
593
+ ATOM 593 C HIS A 35 -9.580 -3.542 -10.352 1.00 9.76 C
594
+ ATOM 594 O HIS A 35 -9.765 -3.922 -11.196 1.00 10.23 O
595
+ ATOM 595 CB HIS A 35 -7.754 -3.485 -8.821 1.00 10.84 C
596
+ ATOM 596 CG HIS A 35 -6.681 -2.815 -8.072 1.00 10.87 C
597
+ ATOM 597 ND1 HIS A 35 -5.949 -3.130 -7.196 1.00 13.37 N
598
+ ATOM 598 CD2 HIS A 35 -6.228 -1.835 -8.064 1.00 12.40 C
599
+ ATOM 599 CE1 HIS A 35 -5.093 -2.375 -6.679 1.00 13.83 C
600
+ ATOM 600 NE2 HIS A 35 -5.240 -1.584 -7.192 1.00 14.22 N
601
+ ATOM 601 H HIS A 35 -8.365 -1.962 -8.311 1.00 9.42 H
602
+ ATOM 602 HA HIS A 35 -8.230 -2.523 -9.882 1.00 10.85 H
603
+ ATOM 603 HB2 HIS A 35 -8.008 -3.766 -8.436 1.00 13.00 H
604
+ ATOM 604 HB3 HIS A 35 -7.696 -4.087 -9.226 1.00 13.00 H
605
+ ATOM 605 HD1 HIS A 35 -6.039 -3.723 -7.009 1.00 16.04 H
606
+ ATOM 606 HD2 HIS A 35 -6.531 -1.413 -8.558 1.00 14.88 H
607
+ ATOM 607 HE1 HIS A 35 -4.486 -2.403 -6.065 1.00 16.60 H
608
+ ATOM 608 HE2 HIS A 35 -4.790 -1.004 -7.009 1.00 17.07 H
609
+ ATOM 609 N GLN A 36 -10.279 -3.703 -10.115 1.00 8.95 N
610
+ ATOM 610 CA GLN A 36 -11.336 -4.327 -10.860 1.00 10.70 C
611
+ ATOM 611 C GLN A 36 -11.937 -3.754 -11.754 1.00 9.33 C
612
+ ATOM 612 O GLN A 36 -12.462 -4.270 -12.651 1.00 9.28 O
613
+ ATOM 613 CB GLN A 36 -11.913 -4.453 -10.328 1.00 13.06 C
614
+ ATOM 614 CG GLN A 36 -13.074 -4.962 -10.988 1.00 19.49 C
615
+ ATOM 615 CD GLN A 36 -13.551 -4.921 -10.355 1.00 24.08 C
616
+ ATOM 616 OE1 GLN A 36 -13.076 -4.352 -9.486 1.00 27.20 O
617
+ ATOM 617 NE2 GLN A 36 -14.482 -5.540 -10.779 1.00 25.26 N
618
+ ATOM 618 H GLN A 36 -10.161 -3.458 -9.523 1.00 10.74 H
619
+ ATOM 619 HA GLN A 36 -11.297 -5.059 -11.129 1.00 12.84 H
620
+ ATOM 620 HB2 GLN A 36 -11.568 -4.906 -9.830 1.00 15.67 H
621
+ ATOM 621 HB3 GLN A 36 -11.852 -3.730 -9.974 1.00 15.67 H
622
+ ATOM 622 HG2 GLN A 36 -13.441 -4.559 -11.525 1.00 23.39 H
623
+ ATOM 623 HG3 GLN A 36 -13.158 -5.724 -11.280 1.00 23.39 H
624
+ ATOM 624 HE21 GLN A 36 -14.788 -5.940 -11.382 1.00 30.31 H
625
+ ATOM 625 HE22 GLN A 36 -14.779 -5.542 -10.451 1.00 30.31 H
626
+ ATOM 626 N LEU A 37 -11.872 -2.686 -11.513 1.00 7.86 N
627
+ ATOM 627 CA LEU A 37 -12.456 -2.084 -12.305 1.00 8.33 C
628
+ ATOM 628 C LEU A 37 -11.980 -1.929 -12.917 1.00 8.03 C
629
+ ATOM 629 O LEU A 37 -12.542 -1.934 -13.827 1.00 8.95 O
630
+ ATOM 630 CB LEU A 37 -12.552 -0.991 -11.841 1.00 8.62 C
631
+ ATOM 631 CG LEU A 37 -13.210 -1.088 -11.389 1.00 10.82 C
632
+ ATOM 632 CD1 LEU A 37 -13.129 0.030 -10.818 1.00 12.17 C
633
+ ATOM 633 CD2 LEU A 37 -14.345 -1.586 -12.215 1.00 13.20 C
634
+ ATOM 634 H LEU A 37 -11.501 -2.295 -10.903 1.00 9.43 H
635
+ ATOM 635 HA LEU A 37 -13.163 -2.507 -12.780 1.00 9.99 H
636
+ ATOM 636 HB2 LEU A 37 -11.859 -0.602 -11.297 1.00 10.34 H
637
+ ATOM 637 HB3 LEU A 37 -12.872 -0.566 -12.369 1.00 10.34 H
638
+ ATOM 638 HG LEU A 37 -12.940 -1.566 -10.903 1.00 12.98 H
639
+ ATOM 639 HD11 LEU A 37 -13.545 -0.047 -10.541 1.00 14.60 H
640
+ ATOM 640 HD12 LEU A 37 -12.412 0.306 -10.277 1.00 14.60 H
641
+ ATOM 641 HD13 LEU A 37 -13.379 0.519 -11.287 1.00 14.60 H
642
+ ATOM 642 HD21 LEU A 37 -14.733 -1.635 -11.906 1.00 15.84 H
643
+ ATOM 643 HD22 LEU A 37 -14.622 -1.126 -12.707 1.00 15.84 H
644
+ ATOM 644 HD23 LEU A 37 -14.377 -2.304 -12.540 1.00 15.84 H
645
+ ATOM 645 N AMET A 38 -10.983 0.347 -13.800 0.75 8.06 N
646
+ ATOM 646 N BMET A 38 -10.996 0.329 -13.839 0.25 7.49 N
647
+ ATOM 647 CA AMET A 38 -9.949 0.639 -14.803 0.75 8.88 C
648
+ ATOM 648 CA BMET A 38 -10.101 0.724 -14.899 0.25 7.19 C
649
+ ATOM 649 C AMET A 38 -9.956 -0.411 -15.893 0.75 7.66 C
650
+ ATOM 650 C BMET A 38 -9.876 -0.416 -15.908 0.25 7.72 C
651
+ ATOM 651 O AMET A 38 -9.870 -0.097 -17.078 0.75 8.11 O
652
+ ATOM 652 O BMET A 38 -9.561 -0.157 -17.070 0.25 8.50 O
653
+ ATOM 653 CB AMET A 38 -8.553 0.678 -14.161 0.75 10.14 C
654
+ ATOM 654 CB BMET A 38 -8.800 1.238 -14.320 0.25 5.75 C
655
+ ATOM 655 CG AMET A 38 -8.242 2.001 -13.478 0.75 12.40 C
656
+ ATOM 656 CG BMET A 38 -7.667 1.048 -15.253 0.25 20.89 C
657
+ ATOM 657 SD AMET A 38 -6.673 1.967 -12.620 0.75 17.82 S
658
+ ATOM 658 SD BMET A 38 -6.949 -0.548 -15.025 0.25 10.64 S
659
+ ATOM 659 CE AMET A 38 -6.372 3.696 -12.249 0.75 40.24 C
660
+ ATOM 660 CE BMET A 38 -5.701 0.035 -13.922 0.25 2.02 C
661
+ ATOM 661 H AMET A 38 -10.672 0.253 -13.004 0.75 9.67 H
662
+ ATOM 662 H BMET A 38 -10.627 0.172 -13.078 0.25 8.99 H
663
+ ATOM 663 HA AMET A 38 -10.126 1.517 -15.201 0.75 10.66 H
664
+ ATOM 664 HA BMET A 38 -10.515 1.472 -15.378 0.25 8.63 H
665
+ ATOM 665 HB2AMET A 38 -8.495 -0.023 -13.494 0.75 12.17 H
666
+ ATOM 666 HB2BMET A 38 -8.886 2.186 -14.137 0.25 6.90 H
667
+ ATOM 667 HB3AMET A 38 -7.887 0.534 -14.851 0.75 12.17 H
668
+ ATOM 668 HB3BMET A 38 -8.603 0.755 -13.502 0.25 6.90 H
669
+ ATOM 669 HG2AMET A 38 -8.205 2.703 -14.146 0.75 14.88 H
670
+ ATOM 670 HG2BMET A 38 -7.985 1.115 -16.167 0.25 25.07 H
671
+ ATOM 671 HG3AMET A 38 -8.936 2.195 -12.829 0.75 14.88 H
672
+ ATOM 672 HG3BMET A 38 -6.989 1.719 -15.079 0.25 25.07 H
673
+ ATOM 673 HE1AMET A 38 -5.538 3.774 -11.781 0.75 48.29 H
674
+ ATOM 674 HE1BMET A 38 -5.155 -0.705 -13.649 0.25 2.43 H
675
+ ATOM 675 HE2AMET A 38 -6.335 4.190 -13.072 0.75 48.29 H
676
+ ATOM 676 HE2BMET A 38 -5.164 0.689 -14.375 0.25 2.43 H
677
+ ATOM 677 HE3AMET A 38 -7.088 4.026 -11.701 0.75 48.29 H
678
+ ATOM 678 HE3BMET A 38 -6.122 0.432 -13.156 0.25 2.43 H
679
+ ATOM 679 N HIS A 39 -10.859 -3.712 -13.464 1.00 8.22 N
680
+ ATOM 680 CA HIS A 39 -11.192 -4.749 -14.163 1.00 8.65 C
681
+ ATOM 681 C HIS A 39 -12.232 -4.754 -15.153 1.00 9.81 C
682
+ ATOM 682 O HIS A 39 -12.366 -5.058 -15.992 1.00 10.77 O
683
+ ATOM 683 CB HIS A 39 -11.305 -5.698 -13.699 1.00 9.28 C
684
+ ATOM 684 CG HIS A 39 -11.891 -6.736 -14.474 1.00 10.46 C
685
+ ATOM 685 ND1 HIS A 39 -11.433 -7.403 -14.817 1.00 10.28 N
686
+ ATOM 686 CD2 HIS A 39 -12.918 -7.177 -15.030 1.00 12.14 C
687
+ ATOM 687 CE1 HIS A 39 -12.149 -8.237 -15.524 1.00 11.92 C
688
+ ATOM 688 NE2 HIS A 39 -13.056 -8.119 -15.666 1.00 13.19 N
689
+ ATOM 689 H AHIS A 39 -10.113 -1.906 -14.658 0.50 9.86 H
690
+ ATOM 690 H BHIS A 39 -10.166 -1.895 -14.661 0.50 9.86 H
691
+ ATOM 691 HA HIS A 39 -10.674 -4.853 -14.327 1.00 10.38 H
692
+ ATOM 692 HB2 HIS A 39 -10.617 -5.819 -13.190 1.00 11.13 H
693
+ ATOM 693 HB3 HIS A 39 -11.680 -5.519 -13.384 1.00 11.13 H
694
+ ATOM 694 HD2 HIS A 39 -13.431 -6.904 -14.974 1.00 14.57 H
695
+ ATOM 695 HE1 HIS A 39 -12.035 -8.810 -15.865 1.00 14.30 H
696
+ ATOM 696 HE2 HIS A 39 -13.639 -8.561 -16.090 1.00 15.83 H
697
+ ATOM 697 N GLU A 40 -12.980 -4.431 -15.062 1.00 9.68 N
698
+ ATOM 698 CA GLU A 40 -14.011 -4.487 -15.963 1.00 10.44 C
699
+ ATOM 699 C GLU A 40 -13.976 -3.621 -16.542 1.00 10.81 C
700
+ ATOM 700 O GLU A 40 -14.479 -3.835 -17.479 1.00 14.34 O
701
+ ATOM 701 CB GLU A 40 -14.800 -4.341 -15.671 1.00 13.71 C
702
+ ATOM 702 CG GLU A 40 -15.933 -4.672 -16.566 1.00 18.17 C
703
+ ATOM 703 CD GLU A 40 -16.251 -5.892 -17.051 1.00 22.11 C
704
+ ATOM 704 OE1 GLU A 40 -17.002 -6.180 -17.958 1.00 25.56 O
705
+ ATOM 705 OE2 GLU A 40 -15.766 -6.561 -16.530 1.00 23.45 O
706
+ ATOM 706 H GLU A 40 -12.908 -4.178 -14.493 1.00 11.61 H
707
+ ATOM 707 HA GLU A 40 -14.237 -5.208 -16.413 1.00 12.52 H
708
+ ATOM 708 HB2 GLU A 40 -14.689 -4.787 -15.176 1.00 16.45 H
709
+ ATOM 709 HB3 GLU A 40 -14.688 -3.575 -15.371 1.00 16.45 H
710
+ ATOM 710 HG2 GLU A 40 -16.377 -4.499 -16.329 1.00 21.81 H
711
+ ATOM 711 HG3 GLU A 40 -16.047 -4.268 -17.088 1.00 21.81 H
712
+ ATOM 712 N TYR A 41 -13.391 -2.641 -15.999 1.00 9.61 N
713
+ ATOM 713 CA TYR A 41 -13.388 -1.752 -16.503 1.00 10.46 C
714
+ ATOM 714 C TYR A 41 -12.848 -1.921 -17.075 1.00 11.10 C
715
+ ATOM 715 O TYR A 41 -13.243 -1.736 -17.947 1.00 12.87 O
716
+ ATOM 716 CB TYR A 41 -12.897 -0.637 -15.744 1.00 10.56 C
717
+ ATOM 717 CG TYR A 41 -13.026 0.281 -16.299 1.00 11.42 C
718
+ ATOM 718 CD1 TYR A 41 -13.987 0.606 -16.847 1.00 12.93 C
719
+ ATOM 719 CD2 TYR A 41 -12.219 0.789 -16.327 1.00 12.30 C
720
+ ATOM 720 CE1 TYR A 41 -14.134 1.414 -17.392 1.00 13.80 C
721
+ ATOM 721 CE2 TYR A 41 -12.360 1.606 -16.877 1.00 13.52 C
722
+ ATOM 722 CZ TYR A 41 -13.321 1.914 -17.407 1.00 13.78 C
723
+ ATOM 723 OH TYR A 41 -13.495 2.714 -17.974 1.00 15.02 O
724
+ ATOM 724 H TYR A 41 -12.994 -2.474 -15.343 1.00 11.53 H
725
+ ATOM 725 HA TYR A 41 -14.115 -1.716 -17.015 1.00 12.55 H
726
+ ATOM 726 HB2 TYR A 41 -13.243 -0.539 -15.386 1.00 12.67 H
727
+ ATOM 727 HB3 TYR A 41 -12.158 -0.613 -15.263 1.00 12.67 H
728
+ ATOM 728 HD1 TYR A 41 -14.544 0.263 -16.846 1.00 15.52 H
729
+ ATOM 729 HD2 TYR A 41 -11.572 0.576 -15.975 1.00 14.76 H
730
+ ATOM 730 HE1 TYR A 41 -14.782 1.620 -17.752 1.00 16.55 H
731
+ ATOM 731 HE2 TYR A 41 -11.809 1.945 -16.889 1.00 16.23 H
732
+ ATOM 732 HH TYR A 41 -13.378 2.536 -18.414 1.00 18.03 H
733
+ ATOM 733 N PHE A 42 -11.946 -2.267 -16.593 1.00 10.73 N
734
+ ATOM 734 CA PHE A 42 -11.315 -2.334 -17.019 1.00 11.33 C
735
+ ATOM 735 C PHE A 42 -11.544 -3.451 -17.688 1.00 13.50 C
736
+ ATOM 736 O PHE A 42 -11.118 -3.593 -18.148 1.00 14.51 O
737
+ ATOM 737 CB PHE A 42 -10.156 -2.030 -16.171 1.00 11.45 C
738
+ ATOM 738 CG PHE A 42 -9.786 -0.828 -15.707 1.00 11.80 C
739
+ ATOM 739 CD1 PHE A 42 -9.769 -0.081 -16.272 1.00 13.27 C
740
+ ATOM 740 CD2 PHE A 42 -9.432 -0.441 -14.703 1.00 13.84 C
741
+ ATOM 741 CE1 PHE A 42 -9.421 1.016 -15.840 1.00 15.03 C
742
+ ATOM 742 CE2 PHE A 42 -9.075 0.656 -14.266 1.00 14.93 C
743
+ ATOM 743 CZ PHE A 42 -9.077 1.384 -14.840 1.00 14.38 C
744
+ ATOM 744 H PHE A 42 -11.680 -2.468 -16.017 1.00 12.87 H
745
+ ATOM 745 HA PHE A 42 -11.471 -1.792 -17.453 1.00 13.59 H
746
+ ATOM 746 HB2 PHE A 42 -10.019 -2.415 -15.629 1.00 13.74 H
747
+ ATOM 747 HB3 PHE A 42 -9.758 -2.249 -16.449 1.00 13.74 H
748
+ ATOM 748 HD1 PHE A 42 -10.004 -0.323 -16.952 1.00 15.93 H
749
+ ATOM 749 HD2 PHE A 42 -9.431 -0.934 -14.310 1.00 16.61 H
750
+ ATOM 750 HE1 PHE A 42 -9.418 1.513 -16.228 1.00 18.03 H
751
+ ATOM 751 HE2 PHE A 42 -8.845 0.903 -13.588 1.00 17.92 H
752
+ ATOM 752 HZ PHE A 42 -8.839 2.128 -14.550 1.00 17.25 H
753
+ ATOM 753 N GLN A 43 -12.203 -4.254 -17.751 1.00 15.70 N
754
+ ATOM 754 CA GLN A 43 -12.525 -5.275 -18.487 1.00 19.52 C
755
+ ATOM 755 C GLN A 43 -13.264 -5.051 -19.559 1.00 22.96 C
756
+ ATOM 756 O GLN A 43 -13.937 -4.504 -19.718 1.00 26.30 O
757
+ ATOM 757 CB GLN A 43 -13.028 -6.200 -18.259 1.00 19.11 C
758
+ ATOM 758 CG GLN A 43 -14.106 -6.117 -18.504 1.00 26.97 C
759
+ ATOM 759 CD GLN A 43 -14.596 -7.111 -18.349 1.00 47.81 C
760
+ ATOM 760 OE1 GLN A 43 -14.224 -7.954 -18.246 1.00 46.30 O
761
+ ATOM 761 NE2 GLN A 43 -15.432 -7.015 -18.327 1.00 43.25 N
762
+ ATOM 762 H GLN A 43 -12.468 -4.237 -17.393 1.00 18.84 H
763
+ ATOM 763 HA GLN A 43 -11.911 -5.489 -18.448 1.00 23.43 H
764
+ ATOM 764 HB2 GLN A 43 -13.083 -6.890 -18.658 1.00 22.94 H
765
+ ATOM 765 HB3 GLN A 43 -12.584 -6.207 -17.538 1.00 22.94 H
766
+ ATOM 766 HG2 GLN A 43 -14.059 -5.474 -18.058 1.00 32.36 H
767
+ ATOM 767 HG3 GLN A 43 -14.554 -6.059 -19.213 1.00 32.36 H
768
+ ATOM 768 HE21 GLN A 43 -15.669 -6.412 -18.399 1.00 51.90 H
769
+ ATOM 769 HE22 GLN A 43 -15.738 -7.555 -18.242 1.00 51.90 H
770
+ ATOM 770 N GLN A 44 -13.133 -5.450 -20.293 1.00 25.51 N
771
+ ATOM 771 CA GLN A 44 -13.813 -5.255 -21.331 1.00 27.59 C
772
+ ATOM 772 C GLN A 44 -14.752 -6.201 -21.974 1.00 26.50 C
773
+ ATOM 773 O GLN A 44 -14.682 -7.068 -22.374 1.00 28.59 O
774
+ ATOM 774 CB GLN A 44 -13.192 -5.048 -21.813 1.00 29.72 C
775
+ ATOM 775 CG GLN A 44 -12.242 -4.103 -21.142 1.00 31.66 C
776
+ ATOM 776 CD GLN A 44 -11.805 -3.626 -21.709 1.00 32.92 C
777
+ ATOM 777 OE1 GLN A 44 -10.970 -3.815 -21.566 1.00 32.20 O
778
+ ATOM 778 NE2 GLN A 44 -12.353 -2.977 -22.327 1.00 33.92 N
779
+ ATOM 779 H GLN A 44 -12.665 -5.829 -20.215 1.00 30.61 H
780
+ ATOM 780 HA GLN A 44 -14.088 -4.589 -21.283 1.00 33.11 H
781
+ ATOM 781 HB2 GLN A 44 -12.938 -5.708 -21.902 1.00 35.66 H
782
+ ATOM 782 HB3 GLN A 44 -13.646 -4.856 -22.470 1.00 35.66 H
783
+ ATOM 783 HG2 GLN A 44 -12.447 -3.514 -20.868 1.00 37.99 H
784
+ ATOM 784 HG3 GLN A 44 -11.687 -4.375 -20.587 1.00 37.99 H
785
+ ATOM 785 HE21 GLN A 44 -12.921 -2.845 -22.392 1.00 40.70 H
786
+ ATOM 786 HE22 GLN A 44 -12.141 -2.688 -22.663 1.00 40.70 H
787
+ ATOM 787 N SER A 45 -15.625 -6.005 -22.055 1.00 22.35 N
788
+ ATOM 788 CA SER A 45 -16.516 -6.862 -22.393 1.00 22.47 C
789
+ ATOM 789 C SER A 45 -17.321 -7.115 -23.543 1.00 15.43 C
790
+ ATOM 790 O SER A 45 -17.438 -6.399 -24.040 1.00 21.19 O
791
+ ATOM 791 CB SER A 45 -17.070 -6.494 -21.875 1.00 17.44 C
792
+ ATOM 792 OG SER A 45 -16.367 -6.184 -20.797 1.00 23.22 O
793
+ ATOM 793 H SER A 45 -15.723 -5.358 -21.914 1.00 26.82 H
794
+ ATOM 794 HA SER A 45 -16.269 -7.538 -22.187 1.00 26.96 H
795
+ ATOM 795 HB2 SER A 45 -17.382 -5.870 -22.134 1.00 20.93 H
796
+ ATOM 796 HB3 SER A 45 -17.609 -7.094 -22.036 1.00 20.93 H
797
+ ATOM 797 HG SER A 45 -16.679 -5.989 -20.536 1.00 27.86 H
798
+ ATOM 798 N ASP A 46 -17.892 -8.123 -23.962 1.00 14.92 N
799
+ ATOM 799 CA ASP A 46 -18.792 -8.409 -25.020 1.00 13.92 C
800
+ ATOM 800 C ASP A 46 -19.639 -7.778 -25.149 1.00 15.62 C
801
+ ATOM 801 O ASP A 46 -20.258 -7.545 -25.980 1.00 15.49 O
802
+ ATOM 802 CB ASP A 46 -19.245 -9.631 -25.325 1.00 14.65 C
803
+ ATOM 803 CG ASP A 46 -18.517 -10.336 -25.353 1.00 14.53 C
804
+ ATOM 804 OD1 ASP A 46 -18.004 -10.031 -25.703 1.00 14.78 O
805
+ ATOM 805 OD2 ASP A 46 -18.461 -11.204 -25.028 1.00 15.84 O
806
+ ATOM 806 OXT ASP A 46 -19.722 -7.508 -24.423 1.00 16.65 O
807
+ ATOM 807 H ASP A 46 -17.773 -8.659 -23.646 1.00 17.91 H
808
+ ATOM 808 HA ASP A 46 -18.585 -8.226 -25.477 1.00 16.71 H
809
+ ATOM 809 HB2 ASP A 46 -19.386 -9.826 -24.833 1.00 17.59 H
810
+ ATOM 810 HB3 ASP A 46 -19.885 -9.784 -26.000 1.00 17.59 H
811
+ HETATM 811 ZN ZN A 101 -2.151 5.584 -5.730 1.00 8.66 ZN
812
+ HETATM 812 O1 TLA A 102 -2.560 -0.123 -5.566 1.00 17.27 O
813
+ HETATM 813 O11 TLA A 102 -4.114 0.335 -6.481 1.00 20.36 O
814
+ HETATM 814 C1 TLA A 102 -3.137 0.541 -5.974 1.00 17.13 C
815
+ HETATM 815 C2 TLA A 102 -2.612 1.693 -5.801 1.00 13.31 C
816
+ HETATM 816 O2 TLA A 102 -1.499 1.752 -5.316 1.00 13.67 O
817
+ HETATM 817 C3 TLA A 102 -2.742 2.585 -5.157 1.00 13.80 C
818
+ HETATM 818 O3 TLA A 102 -2.404 2.303 -4.188 1.00 14.35 O
819
+ HETATM 819 C4 TLA A 102 -2.266 3.694 -5.089 1.00 11.49 C
820
+ HETATM 820 O4 TLA A 102 -1.507 4.221 -4.226 1.00 12.92 O
821
+ HETATM 821 O41 TLA A 102 -2.617 4.026 -5.911 1.00 11.65 O
822
+ HETATM 822 H2 TLA A 102 -2.963 1.905 -6.574 1.00 15.97 H
823
+ HETATM 823 HA TLA A 102 -1.432 1.021 -5.489 1.00 16.40 H
824
+ HETATM 824 H3 TLA A 102 -3.607 2.559 -5.539 1.00 16.56 H
825
+ HETATM 825 HB TLA A 102 -2.105 1.658 -4.160 1.00 17.22 H
826
+ HETATM 826 S01 UNL A 103 -4.797 3.437 3.248 1.00 18.42 S
827
+ HETATM 827 C02 UNL A 103 -3.832 3.474 4.488 1.00 3.88 C
828
+ HETATM 828 O03 UNL A 103 -4.258 3.067 4.981 1.00 22.99 O
829
+ HETATM 829 C04 UNL A 103 -3.212 2.774 4.467 1.00 14.45 C
830
+ HETATM 830 C05 UNL A 103 -2.387 2.895 5.456 1.00 5.51 C
831
+ HETATM 831 O06 UNL A 103 -1.590 3.469 5.679 1.00 21.94 O
832
+ HETATM 832 O07 UNL A 103 -3.292 4.535 4.997 1.00 22.55 O
833
+ HETATM 833 H011 UNL A 103 -5.622 3.096 3.279 1.00 22.10 H
834
+ HETATM 834 H031 UNL A 103 -3.858 3.418 5.690 1.00 27.59 H
835
+ HETATM 835 H041 UNL A 103 -2.946 2.958 3.967 1.00 17.34 H
836
+ HETATM 836 H042 UNL A 103 -3.653 1.922 4.157 1.00 17.34 H
837
+ HETATM 837 H051 UNL A 103 -2.581 2.783 6.018 1.00 6.62 H
838
+ HETATM 838 H071 UNL A 103 -2.778 4.547 5.701 1.00 27.07 H
839
+ HETATM 839 O HOH A 201 -4.756 10.415 1.693 0.70 19.18 O
840
+ HETATM 840 O HOH A 202 -14.018 0.930 -13.691 1.00 8.79 O
841
+ HETATM 841 O HOH A 203 -9.173 -5.364 -8.054 1.00 29.54 O
842
+ HETATM 842 O HOH A 204 -14.487 -1.186 -14.634 1.00 9.67 O
843
+ HETATM 843 O HOH A 205 -5.420 8.165 0.660 0.61 10.85 O
844
+ HETATM 844 O HOH A 206 0.230 -0.071 1.420 0.62 19.02 O
845
+ HETATM 845 O HOH A 207 -5.275 -3.144 -3.282 0.55 18.29 O
846
+ HETATM 846 O HOH A 208 0.278 7.935 -0.803 0.87 9.87 O
847
+ HETATM 847 O HOH A 209 -1.624 -0.052 4.803 0.97 27.98 O
848
+ HETATM 848 O HOH A 210 -16.448 -0.158 -13.245 0.92 10.30 O
849
+ HETATM 849 O HOH A 211 -0.038 9.098 -3.705 1.00 14.53 O
850
+ HETATM 850 O HOH A 212 -6.589 7.541 -1.504 1.00 10.42 O
851
+ HETATM 851 O HOH A 213 -10.650 -8.710 -18.068 1.00 31.75 O
852
+ HETATM 852 O HOH A 214 -15.799 -1.905 -16.728 0.98 13.46 O
853
+ HETATM 853 O HOH A 215 -9.989 -5.228 -18.011 1.00 12.03 O
854
+ HETATM 854 O HOH A 216 -17.057 2.648 -18.353 1.00 15.53 O
855
+ HETATM 855 O HOH A 217 -3.953 10.538 -3.790 1.00 21.82 O
856
+ HETATM 856 O HOH A 218 -16.579 -1.143 -18.550 1.00 24.19 O
857
+ HETATM 857 O HOH A 219 -13.456 -6.464 -13.179 1.00 21.86 O
858
+ HETATM 858 O HOH A 220 -15.306 -1.512 -19.373 0.73 23.13 O
859
+ HETATM 859 O HOH A 221 -10.346 -6.759 -9.943 0.90 31.19 O
860
+ HETATM 860 O HOH A 222 -13.187 -1.867 -19.799 0.98 31.42 O
861
+ HETATM 861 O HOH A 223 -8.487 -0.113 -0.102 0.99 22.76 O
862
+ HETATM 862 O HOH A 224 -14.434 -2.126 -7.400 0.87 34.39 O
863
+ HETATM 863 O HOH A 225 -12.348 -2.014 -5.150 1.00 39.15 O
864
+ HETATM 864 O HOH A 226 -5.933 8.538 -7.965 1.00 19.81 O
865
+ HETATM 865 O HOH A 227 -6.705 2.089 2.418 0.91 12.34 O
866
+ HETATM 866 O HOH A 228 -2.567 -1.739 -4.622 0.95 35.57 O
867
+ HETATM 867 O AHOH A 229 -6.247 4.530 10.353 0.47 12.05 O
868
+ HETATM 868 O BHOH A 229 -5.412 4.161 10.818 0.53 18.45 O
869
+ HETATM 869 O HOH A 230 -8.450 10.154 -8.479 1.00 19.03 O
870
+ HETATM 870 O AHOH A 231 -8.019 13.059 4.137 0.53 13.23 O
871
+ HETATM 871 O BHOH A 231 -7.153 13.492 3.674 0.47 13.58 O
872
+ HETATM 872 O HOH A 232 -6.598 -5.307 -7.241 1.00 26.76 O
873
+ HETATM 873 O HOH A 233 -4.320 -2.434 2.210 1.00 29.58 O
874
+ HETATM 874 O HOH A 234 -1.772 0.329 0.861 1.00 24.42 O
875
+ HETATM 875 O HOH A 235 -10.982 11.502 -9.693 0.86 23.02 O
876
+ HETATM 876 O HOH A 236 -1.655 -0.383 -0.631 0.95 26.49 O
877
+ HETATM 877 O HOH A 237 -0.363 1.954 -2.792 1.00 23.88 O
878
+ HETATM 878 O HOH A 238 -0.434 0.657 -1.235 1.00 32.15 O
879
+ HETATM 879 O HOH A 239 -9.222 1.693 -0.765 1.00 22.76 O
880
+ HETATM 880 O HOH A 240 -0.017 12.458 4.790 0.76 17.35 O
881
+ HETATM 881 O HOH A 241 -1.818 12.881 3.191 0.68 17.67 O
882
+ HETATM 882 O HOH A 242 -8.853 2.240 -2.120 0.68 18.85 O
883
+ HETATM 883 O HOH A 243 -17.131 0.899 -19.100 0.86 23.15 O
884
+ HETATM 884 O HOH A 244 -18.945 -9.243 -27.595 0.82 21.09 O
885
+ HETATM 885 O HOH A 245 -13.061 -0.071 -19.007 0.57 20.98 O
886
+ HETATM 886 O HOH A 246 -1.646 11.390 -2.516 0.68 23.85 O
887
+ HETATM 887 O HOH A 247 -1.711 -1.894 1.759 1.00 33.35 O
888
+ HETATM 888 O HOH A 248 -2.578 -1.227 2.903 0.92 25.69 O
889
+ HETATM 889 O HOH A 249 -15.120 -9.341 -16.984 1.00 41.77 O
890
+ HETATM 890 O HOH A 250 -11.594 -6.238 -20.262 0.55 22.02 O
891
+ HETATM 891 O HOH A 251 -4.899 12.122 -3.977 0.94 32.07 O
892
+ HETATM 892 O HOH A 252 -11.896 -8.717 -17.390 1.00 31.07 O
893
+ HETATM 893 O HOH A 253 -8.179 -4.203 -11.773 1.00 22.01 O
894
+ HETATM 894 O HOH A 254 -0.613 10.762 -0.536 1.00 30.19 O
895
+ HETATM 895 O HOH A 255 -2.178 12.607 0.071 1.00 32.60 O
896
+ HETATM 896 O HOH A 256 1.699 14.531 5.670 1.00 32.04 O
897
+ HETATM 897 O HOH A 257 -11.588 7.717 -15.060 1.00 34.75 O
898
+ HETATM 898 O HOH A 258 -9.592 -3.396 -2.519 1.00 36.59 O
899
+ TER 899 HOH A 258
900
+ END
inference_app.py CHANGED
@@ -103,7 +103,9 @@ from pytorch_lightning.loggers.wandb import WandbLogger
103
  def get_system(system_id: str) -> PinderSystem:
104
  return PinderSystem(system_id)
105
  from Bio import PDB
106
-
 
 
107
  def extract_coordinates_from_pdb(filename):
108
  """
109
  Extracts atom coordinates from a PDB file and returns them as a list of tuples.
@@ -284,6 +286,8 @@ class PairedPDB(HeteroData): # type: ignore
284
  # )
285
 
286
  return graph
 
 
287
  def create_graph(pdb1, pdb2, pdb3='/home/sukanya/iitm_bisect_pinder_submission/test_out.pdb', k=5):
288
  """
289
  Create a heterogeneous graph from two PDB files, with the ligand and receptor
@@ -332,33 +336,90 @@ def create_graph(pdb1, pdb2, pdb3='/home/sukanya/iitm_bisect_pinder_submission/t
332
  return data
333
 
334
 
335
- def tensor_to_pdb(tensor, pdb_filename="test_out.pdb", chain_id="L"):
336
  """
337
- Convert a tensor of coordinates to PDB format, handling an extra dimension if present.
338
 
339
- Args:
340
- tensor (torch.Tensor): Tensor of shape (1, N, 3) or (N, 3), where each entry is
341
- (x, y, z) coordinates for atoms.
342
- pdb_filename (str): Output filename for the PDB file.
343
- chain_id (str): Chain identifier for the PDB structure.
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
344
  """
345
- # Remove the first dimension if it’s 1 (e.g., shape is (1, N, 3))
346
- if tensor.dim() == 3 and tensor.size(0) == 1:
347
- tensor = tensor.squeeze(0)
 
 
 
 
 
 
 
 
 
 
 
 
 
 
348
 
349
- # Open the PDB file for writing
350
- with open(pdb_filename, 'w') as pdb_file:
351
- pdb_file.write("REMARK Generated by tensor_to_pdb function\n")
352
-
353
- # Iterate over each atom in the tensor
354
- for atom_idx, (x, y, z) in enumerate(tensor):
355
- pdb_line = (
356
- f"ATOM {atom_idx + 1:5d} C LIG {chain_id} {atom_idx + 1:4d} "
357
- f"{x.item():8.3f}{y.item():8.3f}{z.item():8.3f} 1.00 0.00 C\n"
358
- )
359
- pdb_file.write(pdb_line)
360
-
361
- pdb_file.write("END\n")
362
  class MPNNLayer(MessagePassing):
363
  def __init__(self, emb_dim=64, edge_dim=4, aggr='add'):
364
  """Message Passing Neural Network Layer
@@ -771,8 +832,8 @@ class FinalMPNNModelight(pl.LightningModule):
771
  ligand_edge_index = data['ligand', 'ligand']['edge_index'].to(device)
772
 
773
  rotation_matrix, translation_vector = self.naive_single(receptor, ligand, receptor_edge_index, ligand_edge_index)
774
- transformed_ligand = torch.matmul(ligand ,rotation_matrix) + translation_vector
775
- return transformed_ligand
776
 
777
 
778
  def training_step(self, batch, batch_idx):
@@ -827,17 +888,25 @@ trainer = pl.Trainer(
827
  model.eval()
828
  def predict (input_seq_1, input_msa_1, input_protein_1, input_seq_2,input_msa_2, input_protein_2):
829
  start_time = time.time()
830
- data = create_graph(input_protein_1, input_protein_2, '/home/sukanya/iitm_bisect_pinder_submission/test_out.pdb', k=10)
 
831
 
832
  with torch.no_grad():
833
- output = model(data)
834
- file = tensor_to_pdb(output)
 
 
 
 
 
 
835
  # return an output pdb file with the protein and two chains A and B.
836
  # also return a JSON with any metrics you want to report
837
  metrics = {"mean_plddt": 80, "binding_affinity": 2}
838
  end_time = time.time()
839
  run_time = end_time - start_time
840
- return file,json.dumps(metrics), run_time
 
841
 
842
  with gr.Blocks() as app:
843
 
 
103
  def get_system(system_id: str) -> PinderSystem:
104
  return PinderSystem(system_id)
105
  from Bio import PDB
106
+ from Bio.PDB.PDBIO import PDBIO
107
+ import pymol
108
+ from pymol import cmd
109
  def extract_coordinates_from_pdb(filename):
110
  """
111
  Extracts atom coordinates from a PDB file and returns them as a list of tuples.
 
286
  # )
287
 
288
  return graph
289
+
290
+ #create_graph takes inputs apo_ligand, apo_residue and paired holo as pdb3(ground truth).
291
  def create_graph(pdb1, pdb2, pdb3='/home/sukanya/iitm_bisect_pinder_submission/test_out.pdb', k=5):
292
  """
293
  Create a heterogeneous graph from two PDB files, with the ligand and receptor
 
336
  return data
337
 
338
 
339
+ def update_pdb_coordinates_from_tensor(input_filename, output_filename, coordinates_tensor):
340
  """
341
+ Updates atom coordinates in a PDB file with new transformed coordinates provided in a tensor.
342
 
343
+ Parameters:
344
+ - input_filename (str): Path to the original PDB file.
345
+ - output_filename (str): Path to the new PDB file to save updated coordinates.
346
+ - coordinates_tensor (torch.Tensor): Tensor of shape (1, N, 3) with transformed coordinates.
347
+ """
348
+ # Convert the tensor to a list of tuples
349
+ new_coordinates = coordinates_tensor.squeeze(0).tolist()
350
+
351
+ # Create a parser and parse the structure
352
+ parser = PDB.PDBParser(QUIET=True)
353
+ structure = parser.get_structure("structure", input_filename)
354
+
355
+ # Flattened iterator for atoms to update coordinates
356
+ atom_iterator = (atom for model in structure for chain in model for residue in chain for atom in residue)
357
+
358
+ # Update each atom's coordinates
359
+ for atom, (new_x, new_y, new_z) in zip(atom_iterator, new_coordinates):
360
+ original_anisou = atom.get_anisou()
361
+ original_uij = atom.get_siguij()
362
+ original_tm= atom.get_sigatm()
363
+ original_occupancy = atom.get_occupancy()
364
+ original_bfactor = atom.get_bfactor()
365
+ original_altloc = atom.get_altloc()
366
+ original_fullname = atom.get_fullname()
367
+ original_serial_number = atom.get_serial_number()
368
+ original_element = atom.get_charge()
369
+ original_id = atom.get_full_id()
370
+ original_idx = atom.get_id()
371
+ original_level = atom.get_level()
372
+ original_name = atom.get_name()
373
+ original_parent = atom.get_parent()
374
+ original_radius = atom.get_radius()
375
+
376
+
377
+ # Update only the atom coordinates, keep other fields intact
378
+ atom.coord = np.array([new_x, new_y, new_z])
379
+
380
+ # Reapply the preserved properties
381
+ atom.set_anisou(original_anisou)
382
+ atom.set_siguij(original_uij)
383
+ atom.set_sigatm(original_tm)
384
+ atom.set_occupancy(original_occupancy)
385
+ atom.set_bfactor(original_bfactor)
386
+ atom.set_altloc(original_altloc)
387
+ # atom.set_fullname(original_fullname)
388
+ atom.set_serial_number(original_serial_number)
389
+ atom.set_charge(original_element)
390
+ atom.set_radius(original_radius)
391
+ atom.set_parent(original_parent)
392
+ # atom.set_name(original_name)
393
+ # atom.set_leve
394
+
395
+ # Save the updated structure to a new PDB file
396
+ io = PDBIO()
397
+ io.set_structure(structure)
398
+ io.save(output_filename)
399
+
400
+ # Return the path to the updated PDB file
401
+ return output_filename
402
+
403
+ def merge_pdb_files(file1, file2, output_file):
404
  """
405
+ Merges two PDB files by concatenating them without altering their contents.
406
+
407
+ Parameters:
408
+ - file1 (str): Path to the first PDB file (e.g., receptor).
409
+ - file2 (str): Path to the second PDB file (e.g., ligand).
410
+ - output_file (str): Path to the output file where the merged structure will be saved.
411
+ """
412
+ with open(output_file, 'w') as outfile:
413
+ # Copy the contents of the first file
414
+ with open(file1, 'r') as f1:
415
+ outfile.write(f1.read())
416
+
417
+ # Copy the contents of the second file
418
+ with open(file2, 'r') as f2:
419
+ outfile.write(f2.read())
420
+
421
+ print(f"Merged PDB saved to {output_file}")
422
 
 
 
 
 
 
 
 
 
 
 
 
 
 
423
  class MPNNLayer(MessagePassing):
424
  def __init__(self, emb_dim=64, edge_dim=4, aggr='add'):
425
  """Message Passing Neural Network Layer
 
832
  ligand_edge_index = data['ligand', 'ligand']['edge_index'].to(device)
833
 
834
  rotation_matrix, translation_vector = self.naive_single(receptor, ligand, receptor_edge_index, ligand_edge_index)
835
+ # transformed_ligand = torch.matmul(ligand ,rotation_matrix) + translation_vector
836
+ return rotation_matrix, translation_vector
837
 
838
 
839
  def training_step(self, batch, batch_idx):
 
888
  model.eval()
889
  def predict (input_seq_1, input_msa_1, input_protein_1, input_seq_2,input_msa_2, input_protein_2):
890
  start_time = time.time()
891
+ device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
892
+ data = create_graph(input_protein_1, input_protein_2, '/home/sukanya/iitm_bisect_pinder_submission/test_out (1).pdb', k=10)
893
 
894
  with torch.no_grad():
895
+ mat, vect = model(data)
896
+ mat = mat.to(device)
897
+ vect = vect.to(device)
898
+ ligand1 = torch.tensor(extract_coordinates_from_pdb(input_protein_1),dtype=torch.float).to(device)
899
+ transformed_ligand = torch.matmul(ligand1, mat) + vect
900
+ file = update_pdb_coordinates_from_tensor(input_protein_1, "holo_ligand.pdb", transformed_ligand)
901
+
902
+ out_pdb = merge_pdb_files(file,input_protein_2,"output.pdb")
903
  # return an output pdb file with the protein and two chains A and B.
904
  # also return a JSON with any metrics you want to report
905
  metrics = {"mean_plddt": 80, "binding_affinity": 2}
906
  end_time = time.time()
907
  run_time = end_time - start_time
908
+
909
+ return out_pdb,json.dumps(metrics), run_time
910
 
911
  with gr.Blocks() as app:
912
 
output.pdb ADDED
The diff for this file is too large to render. See raw diff
 
test_out (1).pdb ADDED
The diff for this file is too large to render. See raw diff
 
test_out.pdb DELETED
@@ -1,824 +0,0 @@
1
- REMARK Generated by tensor_to_pdb function
2
- ATOM 1 C LIG L 1 -12.762 8.004 -16.871 1.00 0.00 C
3
- ATOM 2 C LIG L 2 -13.385 8.597 -16.568 1.00 0.00 C
4
- ATOM 3 C LIG L 3 -14.418 7.895 -16.935 1.00 0.00 C
5
- ATOM 4 C LIG L 4 -15.059 8.282 -16.807 1.00 0.00 C
6
- ATOM 5 C LIG L 5 -12.991 8.816 -15.829 1.00 0.00 C
7
- ATOM 6 C LIG L 6 -13.523 9.250 -16.855 1.00 0.00 C
8
- ATOM 7 C LIG L 7 -14.579 6.860 -17.391 1.00 0.00 C
9
- ATOM 8 C LIG L 8 -15.512 6.084 -17.737 1.00 0.00 C
10
- ATOM 9 C LIG L 9 -15.487 5.879 -16.803 1.00 0.00 C
11
- ATOM 10 C LIG L 10 -14.657 5.989 -15.980 1.00 0.00 C
12
- ATOM 11 C LIG L 11 -15.546 5.003 -18.331 1.00 0.00 C
13
- ATOM 12 C LIG L 12 -14.973 4.319 -17.652 1.00 0.00 C
14
- ATOM 13 C LIG L 13 -14.151 6.589 -17.507 1.00 0.00 C
15
- ATOM 14 C LIG L 14 -16.136 6.383 -18.174 1.00 0.00 C
16
- ATOM 15 C LIG L 15 -16.266 4.632 -18.796 1.00 0.00 C
17
- ATOM 16 C LIG L 16 -15.241 5.153 -18.711 1.00 0.00 C
18
- ATOM 17 C LIG L 17 -14.993 3.739 -17.975 1.00 0.00 C
19
- ATOM 18 C LIG L 18 -16.399 5.574 -16.924 1.00 0.00 C
20
- ATOM 19 C LIG L 19 -16.402 5.463 -16.020 1.00 0.00 C
21
- ATOM 20 C LIG L 20 -15.782 4.611 -15.453 1.00 0.00 C
22
- ATOM 21 C LIG L 21 -15.224 4.838 -14.511 1.00 0.00 C
23
- ATOM 22 C LIG L 22 -17.562 5.143 -16.443 1.00 0.00 C
24
- ATOM 23 C LIG L 23 -18.107 4.842 -17.582 1.00 0.00 C
25
- ATOM 24 C LIG L 24 -17.456 5.476 -17.837 1.00 0.00 C
26
- ATOM 25 C LIG L 25 -16.125 6.173 -15.544 1.00 0.00 C
27
- ATOM 26 C LIG L 26 -17.667 4.521 -16.179 1.00 0.00 C
28
- ATOM 27 C LIG L 27 -17.802 5.762 -16.251 1.00 0.00 C
29
- ATOM 28 C LIG L 28 -18.164 4.062 -17.788 1.00 0.00 C
30
- ATOM 29 C LIG L 29 -18.793 5.040 -17.907 1.00 0.00 C
31
- ATOM 30 C LIG L 30 -17.515 5.072 -18.436 1.00 0.00 C
32
- ATOM 31 C LIG L 31 -17.640 6.194 -17.928 1.00 0.00 C
33
- ATOM 32 C LIG L 32 -15.853 3.659 -15.986 1.00 0.00 C
34
- ATOM 33 C LIG L 33 -15.286 2.845 -15.440 1.00 0.00 C
35
- ATOM 34 C LIG L 34 -14.117 3.151 -14.984 1.00 0.00 C
36
- ATOM 35 C LIG L 35 -13.479 2.842 -14.211 1.00 0.00 C
37
- ATOM 36 C LIG L 36 -15.780 1.692 -16.120 1.00 0.00 C
38
- ATOM 37 C LIG L 37 -16.906 1.326 -16.426 1.00 0.00 C
39
- ATOM 38 C LIG L 38 -17.386 0.221 -17.172 1.00 0.00 C
40
- ATOM 39 C LIG L 39 -16.978 1.280 -15.506 1.00 0.00 C
41
- ATOM 40 C LIG L 40 -16.213 3.470 -16.642 1.00 0.00 C
42
- ATOM 41 C LIG L 41 -15.358 2.841 -14.863 1.00 0.00 C
43
- ATOM 42 C LIG L 42 -15.796 1.687 -16.740 1.00 0.00 C
44
- ATOM 43 C LIG L 43 -15.366 1.172 -15.752 1.00 0.00 C
45
- ATOM 44 C LIG L 44 -17.318 1.856 -16.779 1.00 0.00 C
46
- ATOM 45 C LIG L 45 -18.085 0.008 -17.353 1.00 0.00 C
47
- ATOM 46 C LIG L 46 -17.392 0.291 -17.771 1.00 0.00 C
48
- ATOM 47 C LIG L 47 -16.974 -0.312 -16.849 1.00 0.00 C
49
- ATOM 48 C LIG L 48 -17.694 1.048 -15.744 1.00 0.00 C
50
- ATOM 49 C LIG L 49 -16.567 0.768 -15.137 1.00 0.00 C
51
- ATOM 50 C LIG L 50 -16.716 1.997 -15.073 1.00 0.00 C
52
- ATOM 51 C LIG L 51 -13.827 3.775 -15.442 1.00 0.00 C
53
- ATOM 52 C LIG L 52 -12.726 4.196 -14.988 1.00 0.00 C
54
- ATOM 53 C LIG L 53 -12.280 5.087 -14.026 1.00 0.00 C
55
- ATOM 54 C LIG L 54 -11.422 5.104 -13.237 1.00 0.00 C
56
- ATOM 55 C LIG L 55 -12.575 4.641 -15.765 1.00 0.00 C
57
- ATOM 56 C LIG L 56 -14.249 3.964 -16.009 1.00 0.00 C
58
- ATOM 57 C LIG L 57 -12.336 3.595 -14.789 1.00 0.00 C
59
- ATOM 58 C LIG L 58 -11.845 4.913 -15.449 1.00 0.00 C
60
- ATOM 59 C LIG L 59 -12.823 4.060 -16.343 1.00 0.00 C
61
- ATOM 60 C LIG L 60 -12.962 5.224 -15.976 1.00 0.00 C
62
- ATOM 61 C LIG L 61 -12.868 5.826 -14.097 1.00 0.00 C
63
- ATOM 62 C LIG L 62 -12.544 6.698 -13.237 1.00 0.00 C
64
- ATOM 63 C LIG L 63 -12.414 6.236 -12.339 1.00 0.00 C
65
- ATOM 64 C LIG L 64 -11.708 6.669 -11.455 1.00 0.00 C
66
- ATOM 65 C LIG L 65 -13.348 7.445 -13.559 1.00 0.00 C
67
- ATOM 66 C LIG L 66 -12.957 8.509 -12.794 1.00 0.00 C
68
- ATOM 67 C LIG L 67 -11.944 9.130 -12.572 1.00 0.00 C
69
- ATOM 68 C LIG L 68 -11.880 9.383 -13.264 1.00 0.00 C
70
- ATOM 69 C LIG L 69 -11.147 9.381 -11.601 1.00 0.00 C
71
- ATOM 70 C LIG L 70 -13.463 5.840 -14.639 1.00 0.00 C
72
- ATOM 71 C LIG L 71 -11.874 7.132 -13.018 1.00 0.00 C
73
- ATOM 72 C LIG L 72 -13.523 7.616 -14.207 1.00 0.00 C
74
- ATOM 73 C LIG L 73 -13.966 7.073 -13.629 1.00 0.00 C
75
- ATOM 74 C LIG L 74 -13.478 8.973 -13.062 1.00 0.00 C
76
- ATOM 75 C LIG L 75 -12.832 8.355 -12.158 1.00 0.00 C
77
- ATOM 76 C LIG L 76 -11.221 9.191 -11.138 1.00 0.00 C
78
- ATOM 77 C LIG L 77 -10.557 9.732 -11.435 1.00 0.00 C
79
- ATOM 78 C LIG L 78 -13.090 5.348 -12.567 1.00 0.00 C
80
- ATOM 79 C LIG L 79 -13.019 4.825 -11.775 1.00 0.00 C
81
- ATOM 80 C LIG L 80 -11.967 4.482 -11.150 1.00 0.00 C
82
- ATOM 81 C LIG L 81 -11.452 4.721 -10.206 1.00 0.00 C
83
- ATOM 82 C LIG L 82 -13.875 3.824 -12.254 1.00 0.00 C
84
- ATOM 83 C LIG L 83 -13.792 3.191 -11.479 1.00 0.00 C
85
- ATOM 84 C LIG L 84 -14.677 2.239 -11.925 1.00 0.00 C
86
- ATOM 85 C LIG L 85 -14.963 1.582 -12.722 1.00 0.00 C
87
- ATOM 86 C LIG L 86 -15.135 2.164 -11.427 1.00 0.00 C
88
- ATOM 87 C LIG L 87 -13.596 5.033 -13.176 1.00 0.00 C
89
- ATOM 88 C LIG L 88 -13.109 5.336 -11.317 1.00 0.00 C
90
- ATOM 89 C LIG L 89 -14.546 4.054 -12.584 1.00 0.00 C
91
- ATOM 90 C LIG L 90 -13.827 3.342 -12.752 1.00 0.00 C
92
- ATOM 91 C LIG L 91 -13.148 2.906 -11.182 1.00 0.00 C
93
- ATOM 92 C LIG L 92 -13.791 3.677 -10.951 1.00 0.00 C
94
- ATOM 93 C LIG L 93 -14.922 2.643 -10.883 1.00 0.00 C
95
- ATOM 94 C LIG L 94 -15.646 1.637 -11.645 1.00 0.00 C
96
- ATOM 95 C LIG L 95 -11.641 3.921 -11.663 1.00 0.00 C
97
- ATOM 96 C LIG L 96 -10.638 3.559 -11.153 1.00 0.00 C
98
- ATOM 97 C LIG L 97 -9.735 4.528 -10.543 1.00 0.00 C
99
- ATOM 98 C LIG L 98 -8.978 4.533 -9.680 1.00 0.00 C
100
- ATOM 99 C LIG L 99 -10.537 2.863 -11.944 1.00 0.00 C
101
- ATOM 100 C LIG L 100 -11.305 1.785 -12.360 1.00 0.00 C
102
- ATOM 101 C LIG L 101 -9.417 2.697 -11.475 1.00 0.00 C
103
- ATOM 102 C LIG L 102 -11.446 1.093 -13.291 1.00 0.00 C
104
- ATOM 103 C LIG L 103 -11.992 3.737 -12.318 1.00 0.00 C
105
- ATOM 104 C LIG L 104 -10.607 3.106 -10.680 1.00 0.00 C
106
- ATOM 105 C LIG L 105 -10.729 3.242 -12.500 1.00 0.00 C
107
- ATOM 106 C LIG L 106 -11.057 1.356 -11.831 1.00 0.00 C
108
- ATOM 107 C LIG L 107 -11.982 1.945 -12.544 1.00 0.00 C
109
- ATOM 108 C LIG L 108 -9.371 2.257 -11.987 1.00 0.00 C
110
- ATOM 109 C LIG L 109 -8.971 3.399 -11.234 1.00 0.00 C
111
- ATOM 110 C LIG L 110 -9.219 2.333 -10.917 1.00 0.00 C
112
- ATOM 111 C LIG L 111 -11.938 0.433 -13.504 1.00 0.00 C
113
- ATOM 112 C LIG L 112 -11.702 1.500 -13.828 1.00 0.00 C
114
- ATOM 113 C LIG L 113 -10.786 0.916 -13.121 1.00 0.00 C
115
- ATOM 114 C LIG L 114 -9.817 5.369 -10.998 1.00 0.00 C
116
- ATOM 115 C LIG L 115 -9.021 6.363 -10.463 1.00 0.00 C
117
- ATOM 116 C LIG L 116 -8.906 6.851 -9.461 1.00 0.00 C
118
- ATOM 117 C LIG L 117 -8.045 7.190 -8.670 1.00 0.00 C
119
- ATOM 118 C LIG L 118 -9.287 7.206 -11.140 1.00 0.00 C
120
- ATOM 119 C LIG L 119 -8.470 8.240 -10.628 1.00 0.00 C
121
- ATOM 120 C LIG L 120 -8.670 9.010 -11.350 1.00 0.00 C
122
- ATOM 121 C LIG L 121 -7.894 10.088 -10.783 1.00 0.00 C
123
- ATOM 122 C LIG L 122 -8.068 10.881 -11.458 1.00 0.00 C
124
- ATOM 123 C LIG L 123 -10.319 5.388 -11.607 1.00 0.00 C
125
- ATOM 124 C LIG L 124 -8.349 6.181 -10.295 1.00 0.00 C
126
- ATOM 125 C LIG L 125 -9.341 6.891 -11.762 1.00 0.00 C
127
- ATOM 126 C LIG L 126 -9.946 7.405 -11.304 1.00 0.00 C
128
- ATOM 127 C LIG L 127 -8.474 8.620 -10.058 1.00 0.00 C
129
- ATOM 128 C LIG L 128 -7.791 8.046 -10.388 1.00 0.00 C
130
- ATOM 129 C LIG L 129 -8.590 8.676 -11.885 1.00 0.00 C
131
- ATOM 130 C LIG L 130 -9.369 9.166 -11.642 1.00 0.00 C
132
- ATOM 131 C LIG L 131 -7.963 10.423 -10.240 1.00 0.00 C
133
- ATOM 132 C LIG L 132 -7.193 9.941 -10.497 1.00 0.00 C
134
- ATOM 133 C LIG L 133 -8.003 10.596 -11.960 1.00 0.00 C
135
- ATOM 134 C LIG L 134 -8.705 11.036 -11.727 1.00 0.00 C
136
- ATOM 135 C LIG L 135 -7.601 11.498 -11.099 1.00 0.00 C
137
- ATOM 136 C LIG L 136 -9.785 6.896 -9.512 1.00 0.00 C
138
- ATOM 137 C LIG L 137 -9.761 7.358 -8.611 1.00 0.00 C
139
- ATOM 138 C LIG L 138 -9.326 6.656 -7.801 1.00 0.00 C
140
- ATOM 139 C LIG L 139 -8.743 7.098 -6.890 1.00 0.00 C
141
- ATOM 140 C LIG L 140 -10.841 7.529 -8.902 1.00 0.00 C
142
- ATOM 141 C LIG L 141 -11.170 8.473 -9.444 1.00 0.00 C
143
- ATOM 142 C LIG L 142 -10.524 9.169 -9.398 1.00 0.00 C
144
- ATOM 143 C LIG L 143 -12.170 8.511 -9.949 1.00 0.00 C
145
- ATOM 144 C LIG L 144 -10.401 6.667 -10.055 1.00 0.00 C
146
- ATOM 145 C LIG L 145 -9.304 8.079 -8.306 1.00 0.00 C
147
- ATOM 146 C LIG L 146 -11.343 6.870 -9.357 1.00 0.00 C
148
- ATOM 147 C LIG L 147 -10.842 7.686 -8.288 1.00 0.00 C
149
- ATOM 148 C LIG L 148 -12.598 8.016 -9.958 1.00 0.00 C
150
- ATOM 149 C LIG L 149 -12.398 9.033 -10.270 1.00 0.00 C
151
- ATOM 150 C LIG L 150 -9.604 5.571 -8.115 1.00 0.00 C
152
- ATOM 151 C LIG L 151 -9.148 4.864 -7.376 1.00 0.00 C
153
- ATOM 152 C LIG L 152 -7.964 5.080 -6.852 1.00 0.00 C
154
- ATOM 153 C LIG L 153 -7.375 5.152 -5.927 1.00 0.00 C
155
- ATOM 154 C LIG L 154 -9.604 3.633 -7.863 1.00 0.00 C
156
- ATOM 155 C LIG L 155 -10.769 3.399 -8.277 1.00 0.00 C
157
- ATOM 156 C LIG L 156 -8.996 2.940 -7.085 1.00 0.00 C
158
- ATOM 157 C LIG L 157 -11.328 2.267 -8.966 1.00 0.00 C
159
- ATOM 158 C LIG L 158 -10.044 5.230 -8.737 1.00 0.00 C
160
- ATOM 159 C LIG L 159 -9.291 5.057 -6.850 1.00 0.00 C
161
- ATOM 160 C LIG L 160 -9.529 3.452 -8.431 1.00 0.00 C
162
- ATOM 161 C LIG L 161 -10.846 3.444 -7.706 1.00 0.00 C
163
- ATOM 162 C LIG L 162 -11.105 3.942 -8.672 1.00 0.00 C
164
- ATOM 163 C LIG L 163 -9.288 2.179 -7.397 1.00 0.00 C
165
- ATOM 164 C LIG L 164 -8.279 3.084 -6.870 1.00 0.00 C
166
- ATOM 165 C LIG L 165 -9.046 3.130 -6.509 1.00 0.00 C
167
- ATOM 166 C LIG L 166 -12.050 2.176 -9.197 1.00 0.00 C
168
- ATOM 167 C LIG L 167 -11.268 2.212 -9.541 1.00 0.00 C
169
- ATOM 168 C LIG L 168 -11.011 1.719 -8.585 1.00 0.00 C
170
- ATOM 169 C LIG L 169 -7.612 5.193 -7.439 1.00 0.00 C
171
- ATOM 170 C LIG L 170 -6.508 5.425 -7.022 1.00 0.00 C
172
- ATOM 171 C LIG L 171 -5.989 6.504 -6.227 1.00 0.00 C
173
- ATOM 172 C LIG L 172 -5.164 6.562 -5.399 1.00 0.00 C
174
- ATOM 173 C LIG L 173 -6.340 5.470 -7.877 1.00 0.00 C
175
- ATOM 174 C LIG L 174 -5.222 5.782 -7.493 1.00 0.00 C
176
- ATOM 175 C LIG L 175 -4.777 6.828 -7.397 1.00 0.00 C
177
- ATOM 176 C LIG L 176 -4.441 5.199 -7.129 1.00 0.00 C
178
- ATOM 177 C LIG L 177 -3.769 6.872 -6.999 1.00 0.00 C
179
- ATOM 178 C LIG L 178 -3.546 5.896 -6.828 1.00 0.00 C
180
- ATOM 179 C LIG L 179 -8.004 5.137 -8.090 1.00 0.00 C
181
- ATOM 180 C LIG L 180 -6.182 4.836 -6.683 1.00 0.00 C
182
- ATOM 181 C LIG L 181 -6.605 4.753 -8.325 1.00 0.00 C
183
- ATOM 182 C LIG L 182 -6.709 6.010 -8.255 1.00 0.00 C
184
- ATOM 183 C LIG L 183 -5.102 7.368 -7.565 1.00 0.00 C
185
- ATOM 184 C LIG L 184 -4.499 4.464 -7.087 1.00 0.00 C
186
- ATOM 185 C LIG L 185 -3.299 7.486 -6.870 1.00 0.00 C
187
- ATOM 186 C LIG L 186 -6.480 7.351 -6.455 1.00 0.00 C
188
- ATOM 187 C LIG L 187 -6.086 8.386 -5.710 1.00 0.00 C
189
- ATOM 188 C LIG L 188 -6.012 8.208 -4.742 1.00 0.00 C
190
- ATOM 189 C LIG L 189 -5.241 8.645 -3.896 1.00 0.00 C
191
- ATOM 190 C LIG L 190 -6.776 9.233 -6.168 1.00 0.00 C
192
- ATOM 191 C LIG L 191 -6.734 9.533 -6.981 1.00 0.00 C
193
- ATOM 192 C LIG L 192 -7.042 7.350 -7.034 1.00 0.00 C
194
- ATOM 193 C LIG L 193 -5.382 8.681 -5.520 1.00 0.00 C
195
- ATOM 194 C LIG L 194 -7.490 8.922 -6.426 1.00 0.00 C
196
- ATOM 195 C LIG L 195 -6.534 9.882 -5.638 1.00 0.00 C
197
- ATOM 196 C LIG L 196 -7.107 9.986 -7.217 1.00 0.00 C
198
- ATOM 197 C LIG L 197 -6.814 7.575 -4.861 1.00 0.00 C
199
- ATOM 198 C LIG L 198 -6.802 7.382 -3.971 1.00 0.00 C
200
- ATOM 199 C LIG L 199 -5.971 6.725 -3.348 1.00 0.00 C
201
- ATOM 200 C LIG L 200 -5.539 6.886 -2.422 1.00 0.00 C
202
- ATOM 201 C LIG L 201 -7.872 6.828 -4.271 1.00 0.00 C
203
- ATOM 202 C LIG L 202 -8.655 7.577 -4.579 1.00 0.00 C
204
- ATOM 203 C LIG L 203 -8.419 8.583 -3.951 1.00 0.00 C
205
- ATOM 204 C LIG L 204 -9.624 7.282 -5.491 1.00 0.00 C
206
- ATOM 205 C LIG L 205 -9.133 9.278 -4.228 1.00 0.00 C
207
- ATOM 206 C LIG L 206 -10.344 7.985 -5.764 1.00 0.00 C
208
- ATOM 207 C LIG L 207 -10.092 8.978 -5.129 1.00 0.00 C
209
- ATOM 208 C LIG L 208 -7.367 7.250 -5.439 1.00 0.00 C
210
- ATOM 209 C LIG L 209 -6.632 8.094 -3.526 1.00 0.00 C
211
- ATOM 210 C LIG L 210 -8.142 6.222 -4.845 1.00 0.00 C
212
- ATOM 211 C LIG L 211 -7.800 6.558 -3.694 1.00 0.00 C
213
- ATOM 212 C LIG L 212 -7.770 8.795 -3.337 1.00 0.00 C
214
- ATOM 213 C LIG L 213 -9.797 6.609 -5.921 1.00 0.00 C
215
- ATOM 214 C LIG L 214 -8.964 9.951 -3.798 1.00 0.00 C
216
- ATOM 215 C LIG L 215 -10.995 7.782 -6.378 1.00 0.00 C
217
- ATOM 216 C LIG L 216 -10.571 9.448 -5.312 1.00 0.00 C
218
- ATOM 217 C LIG L 217 -5.730 5.996 -3.840 1.00 0.00 C
219
- ATOM 218 C LIG L 218 -4.869 5.429 -3.267 1.00 0.00 C
220
- ATOM 219 C LIG L 219 -3.862 6.255 -2.548 1.00 0.00 C
221
- ATOM 220 C LIG L 220 -3.271 6.183 -1.650 1.00 0.00 C
222
- ATOM 221 C LIG L 221 -4.753 4.591 -3.987 1.00 0.00 C
223
- ATOM 222 C LIG L 222 -5.634 3.595 -4.472 1.00 0.00 C
224
- ATOM 223 C LIG L 223 -3.691 4.253 -3.403 1.00 0.00 C
225
- ATOM 224 C LIG L 224 -5.758 2.841 -5.358 1.00 0.00 C
226
- ATOM 225 C LIG L 225 -6.046 5.818 -4.493 1.00 0.00 C
227
- ATOM 226 C LIG L 226 -5.012 5.027 -2.851 1.00 0.00 C
228
- ATOM 227 C LIG L 227 -4.807 4.932 -4.526 1.00 0.00 C
229
- ATOM 228 C LIG L 228 -5.500 3.171 -3.956 1.00 0.00 C
230
- ATOM 229 C LIG L 229 -6.287 3.852 -4.712 1.00 0.00 C
231
- ATOM 230 C LIG L 230 -3.634 3.733 -3.863 1.00 0.00 C
232
- ATOM 231 C LIG L 231 -3.157 4.891 -3.125 1.00 0.00 C
233
- ATOM 232 C LIG L 232 -3.629 3.927 -2.861 1.00 0.00 C
234
- ATOM 233 C LIG L 233 -6.324 2.244 -5.611 1.00 0.00 C
235
- ATOM 234 C LIG L 234 -5.903 3.242 -5.884 1.00 0.00 C
236
- ATOM 235 C LIG L 235 -5.122 2.567 -5.133 1.00 0.00 C
237
- ATOM 236 C LIG L 236 -3.650 7.042 -2.929 1.00 0.00 C
238
- ATOM 237 C LIG L 237 -2.684 7.842 -2.285 1.00 0.00 C
239
- ATOM 238 C LIG L 238 -2.671 8.616 -1.457 1.00 0.00 C
240
- ATOM 239 C LIG L 239 -1.854 8.934 -0.607 1.00 0.00 C
241
- ATOM 240 C LIG L 240 -2.449 8.439 -2.934 1.00 0.00 C
242
- ATOM 241 C LIG L 241 -2.088 7.721 -3.455 1.00 0.00 C
243
- ATOM 242 C LIG L 242 -1.144 7.381 -2.922 1.00 0.00 C
244
- ATOM 243 C LIG L 243 -2.582 7.166 -4.429 1.00 0.00 C
245
- ATOM 244 C LIG L 244 -1.053 6.692 -3.561 1.00 0.00 C
246
- ATOM 245 C LIG L 245 -1.910 6.557 -4.483 1.00 0.00 C
247
- ATOM 246 C LIG L 246 -4.043 7.133 -3.545 1.00 0.00 C
248
- ATOM 247 C LIG L 247 -2.117 7.436 -1.932 1.00 0.00 C
249
- ATOM 248 C LIG L 248 -3.078 8.661 -3.451 1.00 0.00 C
250
- ATOM 249 C LIG L 249 -1.904 9.075 -2.501 1.00 0.00 C
251
- ATOM 250 C LIG L 250 -0.682 7.597 -2.278 1.00 0.00 C
252
- ATOM 251 C LIG L 251 -3.240 7.220 -4.971 1.00 0.00 C
253
- ATOM 252 C LIG L 252 -0.475 6.370 -3.393 1.00 0.00 C
254
- ATOM 253 C LIG L 253 -3.570 8.875 -1.667 1.00 0.00 C
255
- ATOM 254 C LIG L 254 -3.614 9.534 -0.872 1.00 0.00 C
256
- ATOM 255 C LIG L 255 -3.379 8.898 -0.032 1.00 0.00 C
257
- ATOM 256 C LIG L 256 -2.840 9.360 0.872 1.00 0.00 C
258
- ATOM 257 C LIG L 257 -4.690 9.844 -1.332 1.00 0.00 C
259
- ATOM 258 C LIG L 258 -4.924 10.663 -2.025 1.00 0.00 C
260
- ATOM 259 C LIG L 259 -6.034 10.881 -2.498 1.00 0.00 C
261
- ATOM 260 C LIG L 260 -6.471 10.812 -2.042 1.00 0.00 C
262
- ATOM 261 C LIG L 261 -6.493 11.134 -3.410 1.00 0.00 C
263
- ATOM 262 C LIG L 262 -4.154 8.683 -2.252 1.00 0.00 C
264
- ATOM 263 C LIG L 263 -3.091 10.208 -0.570 1.00 0.00 C
265
- ATOM 264 C LIG L 264 -5.214 9.185 -1.732 1.00 0.00 C
266
- ATOM 265 C LIG L 265 -4.750 10.163 -0.779 1.00 0.00 C
267
- ATOM 266 C LIG L 266 -4.444 11.351 -1.628 1.00 0.00 C
268
- ATOM 267 C LIG L 267 -4.847 10.373 -2.574 1.00 0.00 C
269
- ATOM 268 C LIG L 268 -6.166 11.170 -3.708 1.00 0.00 C
270
- ATOM 269 C LIG L 269 -7.119 11.264 -3.706 1.00 0.00 C
271
- ATOM 270 C LIG L 270 -3.798 7.842 -0.330 1.00 0.00 C
272
- ATOM 271 C LIG L 271 -3.634 7.165 0.405 1.00 0.00 C
273
- ATOM 272 C LIG L 272 -2.503 7.005 1.020 1.00 0.00 C
274
- ATOM 273 C LIG L 273 -2.062 7.016 1.935 1.00 0.00 C
275
- ATOM 274 C LIG L 274 -4.386 6.064 -0.142 1.00 0.00 C
276
- ATOM 275 C LIG L 275 -4.181 7.497 -0.956 1.00 0.00 C
277
- ATOM 276 C LIG L 276 -3.782 7.536 0.883 1.00 0.00 C
278
- ATOM 277 C LIG L 277 -4.267 5.629 0.356 1.00 0.00 C
279
- ATOM 278 C LIG L 278 -5.089 6.195 -0.488 1.00 0.00 C
280
- ATOM 279 C LIG L 279 -4.263 5.695 -0.626 1.00 0.00 C
281
- ATOM 280 C LIG L 280 -2.015 6.886 0.542 1.00 0.00 C
282
- ATOM 281 C LIG L 281 -0.905 6.811 1.117 1.00 0.00 C
283
- ATOM 282 C LIG L 282 -0.234 7.867 1.904 1.00 0.00 C
284
- ATOM 283 C LIG L 283 0.491 7.836 2.772 1.00 0.00 C
285
- ATOM 284 C LIG L 284 -0.547 6.582 0.394 1.00 0.00 C
286
- ATOM 285 C LIG L 285 -0.944 5.428 -0.251 1.00 0.00 C
287
- ATOM 286 C LIG L 286 -0.560 5.302 -0.956 1.00 0.00 C
288
- ATOM 287 C LIG L 287 -0.768 4.144 -1.481 1.00 0.00 C
289
- ATOM 288 C LIG L 288 -0.321 4.120 -2.118 1.00 0.00 C
290
- ATOM 289 C LIG L 289 -2.300 6.848 -0.102 1.00 0.00 C
291
- ATOM 290 C LIG L 290 -0.796 6.207 1.480 1.00 0.00 C
292
- ATOM 291 C LIG L 291 -0.788 7.086 -0.068 1.00 0.00 C
293
- ATOM 292 C LIG L 292 0.209 6.700 0.796 1.00 0.00 C
294
- ATOM 293 C LIG L 293 -0.686 4.905 0.191 1.00 0.00 C
295
- ATOM 294 C LIG L 294 -1.701 5.287 -0.667 1.00 0.00 C
296
- ATOM 295 C LIG L 295 -0.911 5.730 -1.477 1.00 0.00 C
297
- ATOM 296 C LIG L 296 0.188 5.565 -0.558 1.00 0.00 C
298
- ATOM 297 C LIG L 297 -0.429 3.694 -0.979 1.00 0.00 C
299
- ATOM 298 C LIG L 298 -1.514 3.872 -1.924 1.00 0.00 C
300
- ATOM 299 C LIG L 299 -0.434 3.436 -2.442 1.00 0.00 C
301
- ATOM 300 C LIG L 300 -0.620 4.536 -2.578 1.00 0.00 C
302
- ATOM 301 C LIG L 301 0.363 4.373 -1.722 1.00 0.00 C
303
- ATOM 302 C LIG L 302 -0.468 8.800 1.597 1.00 0.00 C
304
- ATOM 303 C LIG L 303 0.118 9.860 2.290 1.00 0.00 C
305
- ATOM 304 C LIG L 304 0.003 10.047 3.190 1.00 0.00 C
306
- ATOM 305 C LIG L 305 0.656 10.711 3.980 1.00 0.00 C
307
- ATOM 306 C LIG L 306 -0.221 10.780 1.704 1.00 0.00 C
308
- ATOM 307 C LIG L 307 -0.962 8.845 0.992 1.00 0.00 C
309
- ATOM 308 C LIG L 308 0.860 9.882 2.566 1.00 0.00 C
310
- ATOM 309 C LIG L 309 0.169 11.469 2.168 1.00 0.00 C
311
- ATOM 310 C LIG L 310 -0.089 10.679 1.176 1.00 0.00 C
312
- ATOM 311 C LIG L 311 -0.953 10.758 1.408 1.00 0.00 C
313
- ATOM 312 C LIG L 312 -0.839 9.471 3.059 1.00 0.00 C
314
- ATOM 313 C LIG L 313 -1.006 9.506 3.885 1.00 0.00 C
315
- ATOM 314 C LIG L 314 -0.706 8.521 4.395 1.00 0.00 C
316
- ATOM 315 C LIG L 315 -0.901 8.362 5.029 1.00 0.00 C
317
- ATOM 316 C LIG L 316 -2.129 9.588 3.503 1.00 0.00 C
318
- ATOM 317 C LIG L 317 -1.330 9.050 2.492 1.00 0.00 C
319
- ATOM 318 C LIG L 318 -0.561 10.166 4.409 1.00 0.00 C
320
- ATOM 319 C LIG L 319 -2.215 9.609 4.062 1.00 0.00 C
321
- ATOM 320 C LIG L 320 -2.282 10.246 3.241 1.00 0.00 C
322
- ATOM 321 C LIG L 321 -2.583 8.960 2.973 1.00 0.00 C
323
- ATOM 322 C LIG L 322 -0.213 7.868 4.142 1.00 0.00 C
324
- ATOM 323 C LIG L 323 0.173 6.970 4.658 1.00 0.00 C
325
- ATOM 324 C LIG L 324 -0.673 6.124 4.533 1.00 0.00 C
326
- ATOM 325 C LIG L 325 -0.497 5.662 5.237 1.00 0.00 C
327
- ATOM 326 C LIG L 326 -0.092 7.928 3.678 1.00 0.00 C
328
- ATOM 327 C LIG L 327 0.532 6.601 4.393 1.00 0.00 C
329
- ATOM 328 C LIG L 328 0.671 7.263 5.382 1.00 0.00 C
330
- ATOM 329 C LIG L 329 -1.584 5.900 3.636 1.00 0.00 C
331
- ATOM 330 C LIG L 330 -2.462 5.143 3.458 1.00 0.00 C
332
- ATOM 331 C LIG L 331 -2.588 4.057 2.828 1.00 0.00 C
333
- ATOM 332 C LIG L 332 -3.206 3.825 1.893 1.00 0.00 C
334
- ATOM 333 C LIG L 333 -3.436 5.625 2.925 1.00 0.00 C
335
- ATOM 334 C LIG L 334 -3.374 6.620 3.600 1.00 0.00 C
336
- ATOM 335 C LIG L 335 -4.260 7.173 3.016 1.00 0.00 C
337
- ATOM 336 C LIG L 336 -4.167 8.174 3.652 1.00 0.00 C
338
- ATOM 337 C LIG L 337 -4.883 8.797 3.349 1.00 0.00 C
339
- ATOM 338 C LIG L 338 -5.758 8.500 2.431 1.00 0.00 C
340
- ATOM 339 C LIG L 339 -4.726 9.702 3.970 1.00 0.00 C
341
- ATOM 340 C LIG L 340 -1.714 6.175 3.119 1.00 0.00 C
342
- ATOM 341 C LIG L 341 -2.329 5.021 4.113 1.00 0.00 C
343
- ATOM 342 C LIG L 342 -3.524 5.837 2.320 1.00 0.00 C
344
- ATOM 343 C LIG L 343 -4.031 5.087 2.739 1.00 0.00 C
345
- ATOM 344 C LIG L 344 -3.401 6.406 4.153 1.00 0.00 C
346
- ATOM 345 C LIG L 345 -2.732 7.128 3.868 1.00 0.00 C
347
- ATOM 346 C LIG L 346 -4.265 7.358 2.438 1.00 0.00 C
348
- ATOM 347 C LIG L 347 -4.906 6.694 2.784 1.00 0.00 C
349
- ATOM 348 C LIG L 348 -3.578 8.422 4.221 1.00 0.00 C
350
- ATOM 349 C LIG L 349 -5.854 7.908 2.027 1.00 0.00 C
351
- ATOM 350 C LIG L 350 -6.229 8.905 2.234 1.00 0.00 C
352
- ATOM 351 C LIG L 351 -4.158 9.885 4.568 1.00 0.00 C
353
- ATOM 352 C LIG L 352 -5.196 10.107 3.782 1.00 0.00 C
354
- ATOM 353 C LIG L 353 -2.002 3.371 3.339 1.00 0.00 C
355
- ATOM 354 C LIG L 354 -1.923 2.405 2.803 1.00 0.00 C
356
- ATOM 355 C LIG L 355 -2.928 1.558 2.172 1.00 0.00 C
357
- ATOM 356 C LIG L 356 -3.199 1.051 1.332 1.00 0.00 C
358
- ATOM 357 C LIG L 357 -1.033 1.907 3.561 1.00 0.00 C
359
- ATOM 358 C LIG L 358 -0.806 1.005 3.050 1.00 0.00 C
360
- ATOM 359 C LIG L 359 0.452 0.716 3.912 1.00 0.00 C
361
- ATOM 360 C LIG L 360 1.291 1.806 3.920 1.00 0.00 C
362
- ATOM 361 C LIG L 361 -1.644 3.447 3.992 1.00 0.00 C
363
- ATOM 362 C LIG L 362 -1.744 2.631 2.338 1.00 0.00 C
364
- ATOM 363 C LIG L 363 -0.410 2.468 3.971 1.00 0.00 C
365
- ATOM 364 C LIG L 364 -1.215 1.613 3.993 1.00 0.00 C
366
- ATOM 365 C LIG L 365 -1.320 0.348 2.819 1.00 0.00 C
367
- ATOM 366 C LIG L 366 -0.819 1.218 2.476 1.00 0.00 C
368
- ATOM 367 C LIG L 367 2.003 1.730 4.370 1.00 0.00 C
369
- ATOM 368 C LIG L 368 1.126 1.763 3.239 1.00 0.00 C
370
- ATOM 369 C LIG L 369 1.181 2.496 4.155 1.00 0.00 C
371
- ATOM 370 C LIG L 370 -3.477 1.390 2.573 1.00 0.00 C
372
- ATOM 371 C LIG L 371 -4.460 0.612 1.999 1.00 0.00 C
373
- ATOM 372 C LIG L 372 -5.269 1.022 1.054 1.00 0.00 C
374
- ATOM 373 C LIG L 373 -5.859 0.372 0.227 1.00 0.00 C
375
- ATOM 374 C LIG L 374 -4.858 0.392 2.674 1.00 0.00 C
376
- ATOM 375 C LIG L 375 -5.885 -0.404 2.084 1.00 0.00 C
377
- ATOM 376 C LIG L 376 -5.875 -1.400 1.896 1.00 0.00 C
378
- ATOM 377 C LIG L 377 -6.697 -0.033 1.802 1.00 0.00 C
379
- ATOM 378 C LIG L 378 -3.301 1.710 3.170 1.00 0.00 C
380
- ATOM 379 C LIG L 379 -4.343 -0.086 1.756 1.00 0.00 C
381
- ATOM 380 C LIG L 380 -4.349 0.079 3.229 1.00 0.00 C
382
- ATOM 381 C LIG L 381 -4.960 1.075 2.943 1.00 0.00 C
383
- ATOM 382 C LIG L 382 -5.308 2.086 1.173 1.00 0.00 C
384
- ATOM 383 C LIG L 383 -6.009 2.556 0.297 1.00 0.00 C
385
- ATOM 384 C LIG L 384 -5.761 2.361 -0.516 1.00 0.00 C
386
- ATOM 385 C LIG L 385 -6.455 2.028 -1.420 1.00 0.00 C
387
- ATOM 386 C LIG L 386 -5.944 3.787 0.619 1.00 0.00 C
388
- ATOM 387 C LIG L 387 -6.716 4.270 -0.268 1.00 0.00 C
389
- ATOM 388 C LIG L 388 -6.679 5.507 -0.017 1.00 0.00 C
390
- ATOM 389 C LIG L 389 -6.078 6.052 0.882 1.00 0.00 C
391
- ATOM 390 C LIG L 390 -7.286 5.910 -0.773 1.00 0.00 C
392
- ATOM 391 C LIG L 391 -4.941 2.550 1.746 1.00 0.00 C
393
- ATOM 392 C LIG L 392 -6.727 2.189 -0.008 1.00 0.00 C
394
- ATOM 393 C LIG L 393 -6.096 3.897 1.139 1.00 0.00 C
395
- ATOM 394 C LIG L 394 -5.248 4.171 0.886 1.00 0.00 C
396
- ATOM 395 C LIG L 395 -6.582 4.140 -0.800 1.00 0.00 C
397
- ATOM 396 C LIG L 396 -7.415 3.903 -0.525 1.00 0.00 C
398
- ATOM 397 C LIG L 397 -4.765 2.564 -0.196 1.00 0.00 C
399
- ATOM 398 C LIG L 398 -4.453 2.392 -0.915 1.00 0.00 C
400
- ATOM 399 C LIG L 399 -4.818 1.207 -1.499 1.00 0.00 C
401
- ATOM 400 C LIG L 400 -5.215 0.996 -2.428 1.00 0.00 C
402
- ATOM 401 C LIG L 401 -3.253 2.727 -0.353 1.00 0.00 C
403
- ATOM 402 C LIG L 402 -2.886 2.320 -1.033 1.00 0.00 C
404
- ATOM 403 C LIG L 403 -2.934 3.969 0.004 1.00 0.00 C
405
- ATOM 404 C LIG L 404 -4.255 2.799 0.431 1.00 0.00 C
406
- ATOM 405 C LIG L 405 -4.780 2.859 -1.414 1.00 0.00 C
407
- ATOM 406 C LIG L 406 -2.911 2.398 0.251 1.00 0.00 C
408
- ATOM 407 C LIG L 407 -2.143 2.542 -0.660 1.00 0.00 C
409
- ATOM 408 C LIG L 408 -3.069 1.535 -1.225 1.00 0.00 C
410
- ATOM 409 C LIG L 409 -3.218 2.632 -1.630 1.00 0.00 C
411
- ATOM 410 C LIG L 410 -2.191 4.164 0.349 1.00 0.00 C
412
- ATOM 411 C LIG L 411 -3.276 4.303 -0.580 1.00 0.00 C
413
- ATOM 412 C LIG L 412 -3.139 4.201 0.462 1.00 0.00 C
414
- ATOM 413 C LIG L 413 -4.680 0.437 -0.961 1.00 0.00 C
415
- ATOM 414 C LIG L 414 -4.956 -0.713 -1.441 1.00 0.00 C
416
- ATOM 415 C LIG L 415 -6.119 -1.026 -2.274 1.00 0.00 C
417
- ATOM 416 C LIG L 416 -6.435 -1.588 -3.121 1.00 0.00 C
418
- ATOM 417 C LIG L 417 -4.644 -1.411 -0.629 1.00 0.00 C
419
- ATOM 418 C LIG L 418 -4.981 -2.632 -1.048 1.00 0.00 C
420
- ATOM 419 C LIG L 419 -4.821 -3.246 -0.223 1.00 0.00 C
421
- ATOM 420 C LIG L 420 -5.773 -3.996 -0.555 1.00 0.00 C
422
- ATOM 421 C LIG L 421 -6.567 -3.695 -0.534 1.00 0.00 C
423
- ATOM 422 C LIG L 422 -6.533 -2.650 -0.197 1.00 0.00 C
424
- ATOM 423 C LIG L 423 -7.402 -4.440 -0.855 1.00 0.00 C
425
- ATOM 424 C LIG L 424 -4.427 0.559 -0.317 1.00 0.00 C
426
- ATOM 425 C LIG L 425 -4.569 -0.853 -1.758 1.00 0.00 C
427
- ATOM 426 C LIG L 426 -3.891 -1.260 -0.165 1.00 0.00 C
428
- ATOM 427 C LIG L 427 -4.958 -1.212 -0.255 1.00 0.00 C
429
- ATOM 428 C LIG L 428 -5.716 -2.793 -1.593 1.00 0.00 C
430
- ATOM 429 C LIG L 429 -4.568 -2.879 -1.300 1.00 0.00 C
431
- ATOM 430 C LIG L 430 -4.275 -3.671 -0.069 1.00 0.00 C
432
- ATOM 431 C LIG L 431 -4.629 -2.724 0.384 1.00 0.00 C
433
- ATOM 432 C LIG L 432 -5.823 -4.677 -0.779 1.00 0.00 C
434
- ATOM 433 C LIG L 433 -5.994 -2.166 0.010 1.00 0.00 C
435
- ATOM 434 C LIG L 434 -7.049 -2.461 -0.186 1.00 0.00 C
436
- ATOM 435 C LIG L 435 -7.427 -5.114 -1.073 1.00 0.00 C
437
- ATOM 436 C LIG L 436 -7.917 -4.247 -0.843 1.00 0.00 C
438
- ATOM 437 C LIG L 437 -6.755 -0.640 -2.043 1.00 0.00 C
439
- ATOM 438 C LIG L 438 -7.880 -0.887 -2.781 1.00 0.00 C
440
- ATOM 439 C LIG L 439 -8.181 -0.358 -3.694 1.00 0.00 C
441
- ATOM 440 C LIG L 440 -8.832 -0.870 -4.568 1.00 0.00 C
442
- ATOM 441 C LIG L 441 -8.444 -0.504 -2.262 1.00 0.00 C
443
- ATOM 442 C LIG L 442 -8.269 -1.150 -1.516 1.00 0.00 C
444
- ATOM 443 C LIG L 443 -9.616 -0.615 -3.044 1.00 0.00 C
445
- ATOM 444 C LIG L 444 -6.557 -0.237 -1.467 1.00 0.00 C
446
- ATOM 445 C LIG L 445 -8.103 -1.682 -3.031 1.00 0.00 C
447
- ATOM 446 C LIG L 446 -8.161 0.261 -1.924 1.00 0.00 C
448
- ATOM 447 C LIG L 447 -8.563 -0.955 -1.236 1.00 0.00 C
449
- ATOM 448 C LIG L 448 -9.948 -0.373 -2.707 1.00 0.00 C
450
- ATOM 449 C LIG L 449 -9.737 -0.175 -3.539 1.00 0.00 C
451
- ATOM 450 C LIG L 450 -9.917 -1.366 -3.390 1.00 0.00 C
452
- ATOM 451 C LIG L 451 -7.704 0.659 -3.507 1.00 0.00 C
453
- ATOM 452 C LIG L 452 -7.951 1.201 -4.348 1.00 0.00 C
454
- ATOM 453 C LIG L 453 -7.635 0.641 -5.024 1.00 0.00 C
455
- ATOM 454 C LIG L 454 -8.200 0.526 -5.958 1.00 0.00 C
456
- ATOM 455 C LIG L 455 -7.428 2.399 -3.948 1.00 0.00 C
457
- ATOM 456 C LIG L 456 -7.852 3.118 -3.457 1.00 0.00 C
458
- ATOM 457 C LIG L 457 -7.158 4.239 -2.973 1.00 0.00 C
459
- ATOM 458 C LIG L 458 -8.970 3.206 -4.233 1.00 0.00 C
460
- ATOM 459 C LIG L 459 -7.244 1.047 -2.910 1.00 0.00 C
461
- ATOM 460 C LIG L 460 -8.706 1.171 -4.771 1.00 0.00 C
462
- ATOM 461 C LIG L 461 -6.693 2.441 -3.439 1.00 0.00 C
463
- ATOM 462 C LIG L 462 -7.509 2.704 -4.514 1.00 0.00 C
464
- ATOM 463 C LIG L 463 -7.834 2.798 -2.924 1.00 0.00 C
465
- ATOM 464 C LIG L 464 -7.424 4.693 -2.663 1.00 0.00 C
466
- ATOM 465 C LIG L 465 -6.463 4.160 -2.464 1.00 0.00 C
467
- ATOM 466 C LIG L 466 -7.156 4.556 -3.492 1.00 0.00 C
468
- ATOM 467 C LIG L 467 -9.212 3.663 -3.899 1.00 0.00 C
469
- ATOM 468 C LIG L 468 -8.996 3.522 -4.765 1.00 0.00 C
470
- ATOM 469 C LIG L 469 -9.392 2.485 -4.514 1.00 0.00 C
471
- ATOM 470 C LIG L 470 -6.731 0.292 -4.555 1.00 0.00 C
472
- ATOM 471 C LIG L 471 -6.382 -0.298 -5.142 1.00 0.00 C
473
- ATOM 472 C LIG L 472 -7.138 -1.360 -5.838 1.00 0.00 C
474
- ATOM 473 C LIG L 473 -7.372 -1.632 -6.720 1.00 0.00 C
475
- ATOM 474 C LIG L 474 -5.304 -0.554 -4.424 1.00 0.00 C
476
- ATOM 475 C LIG L 475 -4.452 0.436 -3.958 1.00 0.00 C
477
- ATOM 476 C LIG L 476 -3.411 0.217 -3.127 1.00 0.00 C
478
- ATOM 477 C LIG L 477 -3.366 -0.469 -2.619 1.00 0.00 C
479
- ATOM 478 C LIG L 478 -2.568 0.822 -2.960 1.00 0.00 C
480
- ATOM 479 C LIG L 479 -6.307 0.385 -3.903 1.00 0.00 C
481
- ATOM 480 C LIG L 480 -6.333 0.168 -5.572 1.00 0.00 C
482
- ATOM 481 C LIG L 481 -5.290 -0.832 -3.874 1.00 0.00 C
483
- ATOM 482 C LIG L 482 -5.161 -1.100 -4.804 1.00 0.00 C
484
- ATOM 483 C LIG L 483 -4.377 0.650 -4.484 1.00 0.00 C
485
- ATOM 484 C LIG L 484 -4.633 1.028 -3.658 1.00 0.00 C
486
- ATOM 485 C LIG L 485 -2.630 1.309 -3.317 1.00 0.00 C
487
- ATOM 486 C LIG L 486 -1.958 0.728 -2.496 1.00 0.00 C
488
- ATOM 487 C LIG L 487 -7.522 -1.970 -5.444 1.00 0.00 C
489
- ATOM 488 C LIG L 488 -8.285 -2.973 -6.058 1.00 0.00 C
490
- ATOM 489 C LIG L 489 -9.243 -2.728 -7.002 1.00 0.00 C
491
- ATOM 490 C LIG L 490 -9.626 -3.305 -7.857 1.00 0.00 C
492
- ATOM 491 C LIG L 491 -8.605 -3.495 -5.423 1.00 0.00 C
493
- ATOM 492 C LIG L 492 -7.760 -4.000 -4.608 1.00 0.00 C
494
- ATOM 493 C LIG L 493 -8.002 -4.308 -3.848 1.00 0.00 C
495
- ATOM 494 C LIG L 494 -7.353 -4.723 -3.140 1.00 0.00 C
496
- ATOM 495 C LIG L 495 -8.835 -4.128 -3.950 1.00 0.00 C
497
- ATOM 496 C LIG L 496 -7.351 -1.821 -4.823 1.00 0.00 C
498
- ATOM 497 C LIG L 497 -7.977 -3.494 -6.286 1.00 0.00 C
499
- ATOM 498 C LIG L 498 -8.779 -2.938 -5.084 1.00 0.00 C
500
- ATOM 499 C LIG L 499 -9.209 -4.071 -5.876 1.00 0.00 C
501
- ATOM 500 C LIG L 500 -7.684 -4.661 -4.936 1.00 0.00 C
502
- ATOM 501 C LIG L 501 -7.110 -3.478 -4.230 1.00 0.00 C
503
- ATOM 502 C LIG L 502 -9.647 -1.889 -6.848 1.00 0.00 C
504
- ATOM 503 C LIG L 503 -10.565 -1.601 -7.705 1.00 0.00 C
505
- ATOM 504 C LIG L 504 -10.334 -1.218 -8.450 1.00 0.00 C
506
- ATOM 505 C LIG L 505 -10.954 -1.531 -9.379 1.00 0.00 C
507
- ATOM 506 C LIG L 506 -10.971 -0.715 -7.325 1.00 0.00 C
508
- ATOM 507 C LIG L 507 -11.562 -1.159 -6.879 1.00 0.00 C
509
- ATOM 508 C LIG L 508 -12.486 -1.611 -7.449 1.00 0.00 C
510
- ATOM 509 C LIG L 509 -11.042 -1.009 -5.868 1.00 0.00 C
511
- ATOM 510 C LIG L 510 -9.408 -1.477 -6.264 1.00 0.00 C
512
- ATOM 511 C LIG L 511 -11.118 -2.252 -8.077 1.00 0.00 C
513
- ATOM 512 C LIG L 512 -10.385 -0.157 -6.795 1.00 0.00 C
514
- ATOM 513 C LIG L 513 -11.445 -0.394 -7.893 1.00 0.00 C
515
- ATOM 514 C LIG L 514 -10.403 -0.676 -5.494 1.00 0.00 C
516
- ATOM 515 C LIG L 515 -11.345 -1.246 -5.587 1.00 0.00 C
517
- ATOM 516 C LIG L 516 -9.428 -0.559 -8.043 1.00 0.00 C
518
- ATOM 517 C LIG L 517 -9.129 -0.172 -8.696 1.00 0.00 C
519
- ATOM 518 C LIG L 518 -9.106 -1.135 -9.380 1.00 0.00 C
520
- ATOM 519 C LIG L 519 -9.514 -1.159 -10.298 1.00 0.00 C
521
- ATOM 520 C LIG L 520 -8.061 0.575 -8.044 1.00 0.00 C
522
- ATOM 521 C LIG L 521 -7.630 0.994 -8.637 1.00 0.00 C
523
- ATOM 522 C LIG L 522 -8.393 1.603 -9.406 1.00 0.00 C
524
- ATOM 523 C LIG L 523 -6.547 1.698 -7.932 1.00 0.00 C
525
- ATOM 524 C LIG L 524 -8.976 -0.324 -7.398 1.00 0.00 C
526
- ATOM 525 C LIG L 525 -9.639 0.251 -9.136 1.00 0.00 C
527
- ATOM 526 C LIG L 526 -8.108 1.210 -7.660 1.00 0.00 C
528
- ATOM 527 C LIG L 527 -7.565 0.173 -7.575 1.00 0.00 C
529
- ATOM 528 C LIG L 528 -7.571 0.367 -9.018 1.00 0.00 C
530
- ATOM 529 C LIG L 529 -8.115 1.862 -9.772 1.00 0.00 C
531
- ATOM 530 C LIG L 530 -9.046 1.112 -9.871 1.00 0.00 C
532
- ATOM 531 C LIG L 531 -8.488 2.212 -9.048 1.00 0.00 C
533
- ATOM 532 C LIG L 532 -6.313 1.939 -8.339 1.00 0.00 C
534
- ATOM 533 C LIG L 533 -6.581 2.318 -7.536 1.00 0.00 C
535
- ATOM 534 C LIG L 534 -6.080 1.267 -7.489 1.00 0.00 C
536
- ATOM 535 C LIG L 535 -8.629 -1.928 -8.940 1.00 0.00 C
537
- ATOM 536 C LIG L 536 -8.523 -2.830 -9.531 1.00 0.00 C
538
- ATOM 537 C LIG L 537 -9.580 -3.542 -10.352 1.00 0.00 C
539
- ATOM 538 C LIG L 538 -9.765 -3.922 -11.196 1.00 0.00 C
540
- ATOM 539 C LIG L 539 -7.754 -3.485 -8.821 1.00 0.00 C
541
- ATOM 540 C LIG L 540 -6.681 -2.815 -8.072 1.00 0.00 C
542
- ATOM 541 C LIG L 541 -5.949 -3.130 -7.196 1.00 0.00 C
543
- ATOM 542 C LIG L 542 -6.228 -1.835 -8.064 1.00 0.00 C
544
- ATOM 543 C LIG L 543 -5.093 -2.375 -6.679 1.00 0.00 C
545
- ATOM 544 C LIG L 544 -5.240 -1.584 -7.192 1.00 0.00 C
546
- ATOM 545 C LIG L 545 -8.365 -1.962 -8.311 1.00 0.00 C
547
- ATOM 546 C LIG L 546 -8.230 -2.523 -9.882 1.00 0.00 C
548
- ATOM 547 C LIG L 547 -8.008 -3.766 -8.436 1.00 0.00 C
549
- ATOM 548 C LIG L 548 -7.696 -4.087 -9.226 1.00 0.00 C
550
- ATOM 549 C LIG L 549 -6.039 -3.723 -7.009 1.00 0.00 C
551
- ATOM 550 C LIG L 550 -6.531 -1.413 -8.558 1.00 0.00 C
552
- ATOM 551 C LIG L 551 -4.486 -2.403 -6.065 1.00 0.00 C
553
- ATOM 552 C LIG L 552 -4.790 -1.004 -7.009 1.00 0.00 C
554
- ATOM 553 C LIG L 553 -10.279 -3.703 -10.115 1.00 0.00 C
555
- ATOM 554 C LIG L 554 -11.336 -4.327 -10.860 1.00 0.00 C
556
- ATOM 555 C LIG L 555 -11.937 -3.754 -11.754 1.00 0.00 C
557
- ATOM 556 C LIG L 556 -12.462 -4.270 -12.651 1.00 0.00 C
558
- ATOM 557 C LIG L 557 -11.913 -4.453 -10.328 1.00 0.00 C
559
- ATOM 558 C LIG L 558 -13.074 -4.962 -10.988 1.00 0.00 C
560
- ATOM 559 C LIG L 559 -13.551 -4.921 -10.355 1.00 0.00 C
561
- ATOM 560 C LIG L 560 -13.076 -4.352 -9.486 1.00 0.00 C
562
- ATOM 561 C LIG L 561 -14.482 -5.540 -10.779 1.00 0.00 C
563
- ATOM 562 C LIG L 562 -10.161 -3.458 -9.523 1.00 0.00 C
564
- ATOM 563 C LIG L 563 -11.297 -5.059 -11.129 1.00 0.00 C
565
- ATOM 564 C LIG L 564 -11.568 -4.906 -9.830 1.00 0.00 C
566
- ATOM 565 C LIG L 565 -11.852 -3.730 -9.974 1.00 0.00 C
567
- ATOM 566 C LIG L 566 -13.441 -4.559 -11.525 1.00 0.00 C
568
- ATOM 567 C LIG L 567 -13.158 -5.724 -11.280 1.00 0.00 C
569
- ATOM 568 C LIG L 568 -14.788 -5.940 -11.382 1.00 0.00 C
570
- ATOM 569 C LIG L 569 -14.779 -5.542 -10.451 1.00 0.00 C
571
- ATOM 570 C LIG L 570 -11.872 -2.686 -11.513 1.00 0.00 C
572
- ATOM 571 C LIG L 571 -12.456 -2.084 -12.305 1.00 0.00 C
573
- ATOM 572 C LIG L 572 -11.980 -1.929 -12.917 1.00 0.00 C
574
- ATOM 573 C LIG L 573 -12.542 -1.934 -13.827 1.00 0.00 C
575
- ATOM 574 C LIG L 574 -12.552 -0.991 -11.841 1.00 0.00 C
576
- ATOM 575 C LIG L 575 -13.210 -1.088 -11.389 1.00 0.00 C
577
- ATOM 576 C LIG L 576 -13.129 0.030 -10.818 1.00 0.00 C
578
- ATOM 577 C LIG L 577 -14.345 -1.586 -12.215 1.00 0.00 C
579
- ATOM 578 C LIG L 578 -11.501 -2.295 -10.903 1.00 0.00 C
580
- ATOM 579 C LIG L 579 -13.163 -2.507 -12.780 1.00 0.00 C
581
- ATOM 580 C LIG L 580 -11.859 -0.602 -11.297 1.00 0.00 C
582
- ATOM 581 C LIG L 581 -12.872 -0.566 -12.369 1.00 0.00 C
583
- ATOM 582 C LIG L 582 -12.940 -1.566 -10.903 1.00 0.00 C
584
- ATOM 583 C LIG L 583 -13.545 -0.047 -10.541 1.00 0.00 C
585
- ATOM 584 C LIG L 584 -12.412 0.306 -10.277 1.00 0.00 C
586
- ATOM 585 C LIG L 585 -13.379 0.519 -11.287 1.00 0.00 C
587
- ATOM 586 C LIG L 586 -14.733 -1.635 -11.906 1.00 0.00 C
588
- ATOM 587 C LIG L 587 -14.622 -1.126 -12.707 1.00 0.00 C
589
- ATOM 588 C LIG L 588 -14.377 -2.304 -12.540 1.00 0.00 C
590
- ATOM 589 C LIG L 589 -10.940 -1.806 -12.410 1.00 0.00 C
591
- ATOM 590 C LIG L 590 -10.381 -1.751 -12.920 1.00 0.00 C
592
- ATOM 591 C LIG L 591 -10.754 -2.775 -13.732 1.00 0.00 C
593
- ATOM 592 C LIG L 592 -10.933 -2.721 -14.579 1.00 0.00 C
594
- ATOM 593 C LIG L 593 -9.199 -1.628 -12.149 1.00 0.00 C
595
- ATOM 594 C LIG L 594 -8.668 -0.456 -11.566 1.00 0.00 C
596
- ATOM 595 C LIG L 595 -7.316 -0.359 -10.600 1.00 0.00 C
597
- ATOM 596 C LIG L 596 -6.822 1.087 -10.244 1.00 0.00 C
598
- ATOM 597 C LIG L 597 -10.535 -1.753 -11.761 1.00 0.00 C
599
- ATOM 598 C LIG L 598 -10.510 -1.110 -13.239 1.00 0.00 C
600
- ATOM 599 C LIG L 599 -9.076 -2.080 -11.655 1.00 0.00 C
601
- ATOM 600 C LIG L 600 -8.885 -1.866 -12.513 1.00 0.00 C
602
- ATOM 601 C LIG L 601 -8.722 -0.005 -12.040 1.00 0.00 C
603
- ATOM 602 C LIG L 602 -9.007 -0.185 -11.237 1.00 0.00 C
604
- ATOM 603 C LIG L 603 -6.091 1.218 -9.721 1.00 0.00 C
605
- ATOM 604 C LIG L 604 -6.934 1.346 -10.833 1.00 0.00 C
606
- ATOM 605 C LIG L 605 -7.186 1.451 -9.992 1.00 0.00 C
607
- ATOM 606 C LIG L 606 -10.859 -3.712 -13.464 1.00 0.00 C
608
- ATOM 607 C LIG L 607 -11.192 -4.749 -14.163 1.00 0.00 C
609
- ATOM 608 C LIG L 608 -12.232 -4.754 -15.153 1.00 0.00 C
610
- ATOM 609 C LIG L 609 -12.366 -5.058 -15.992 1.00 0.00 C
611
- ATOM 610 C LIG L 610 -11.305 -5.698 -13.699 1.00 0.00 C
612
- ATOM 611 C LIG L 611 -11.891 -6.736 -14.474 1.00 0.00 C
613
- ATOM 612 C LIG L 612 -11.433 -7.403 -14.817 1.00 0.00 C
614
- ATOM 613 C LIG L 613 -12.918 -7.177 -15.030 1.00 0.00 C
615
- ATOM 614 C LIG L 614 -12.149 -8.237 -15.524 1.00 0.00 C
616
- ATOM 615 C LIG L 615 -13.056 -8.119 -15.666 1.00 0.00 C
617
- ATOM 616 C LIG L 616 -10.741 -3.767 -12.878 1.00 0.00 C
618
- ATOM 617 C LIG L 617 -10.674 -4.853 -14.327 1.00 0.00 C
619
- ATOM 618 C LIG L 618 -10.617 -5.819 -13.190 1.00 0.00 C
620
- ATOM 619 C LIG L 619 -11.680 -5.519 -13.384 1.00 0.00 C
621
- ATOM 620 C LIG L 620 -13.431 -6.904 -14.974 1.00 0.00 C
622
- ATOM 621 C LIG L 621 -12.035 -8.810 -15.865 1.00 0.00 C
623
- ATOM 622 C LIG L 622 -13.639 -8.561 -16.090 1.00 0.00 C
624
- ATOM 623 C LIG L 623 -12.980 -4.431 -15.062 1.00 0.00 C
625
- ATOM 624 C LIG L 624 -14.011 -4.487 -15.963 1.00 0.00 C
626
- ATOM 625 C LIG L 625 -13.976 -3.621 -16.542 1.00 0.00 C
627
- ATOM 626 C LIG L 626 -14.479 -3.835 -17.479 1.00 0.00 C
628
- ATOM 627 C LIG L 627 -14.800 -4.341 -15.671 1.00 0.00 C
629
- ATOM 628 C LIG L 628 -15.933 -4.672 -16.566 1.00 0.00 C
630
- ATOM 629 C LIG L 629 -16.251 -5.892 -17.051 1.00 0.00 C
631
- ATOM 630 C LIG L 630 -17.002 -6.180 -17.958 1.00 0.00 C
632
- ATOM 631 C LIG L 631 -15.766 -6.561 -16.530 1.00 0.00 C
633
- ATOM 632 C LIG L 632 -12.908 -4.178 -14.493 1.00 0.00 C
634
- ATOM 633 C LIG L 633 -14.237 -5.208 -16.413 1.00 0.00 C
635
- ATOM 634 C LIG L 634 -14.689 -4.787 -15.176 1.00 0.00 C
636
- ATOM 635 C LIG L 635 -14.688 -3.575 -15.371 1.00 0.00 C
637
- ATOM 636 C LIG L 636 -16.377 -4.499 -16.329 1.00 0.00 C
638
- ATOM 637 C LIG L 637 -16.047 -4.268 -17.088 1.00 0.00 C
639
- ATOM 638 C LIG L 638 -13.391 -2.641 -15.999 1.00 0.00 C
640
- ATOM 639 C LIG L 639 -13.388 -1.752 -16.503 1.00 0.00 C
641
- ATOM 640 C LIG L 640 -12.848 -1.921 -17.075 1.00 0.00 C
642
- ATOM 641 C LIG L 641 -13.243 -1.736 -17.947 1.00 0.00 C
643
- ATOM 642 C LIG L 642 -12.897 -0.637 -15.744 1.00 0.00 C
644
- ATOM 643 C LIG L 643 -13.026 0.281 -16.299 1.00 0.00 C
645
- ATOM 644 C LIG L 644 -13.987 0.606 -16.847 1.00 0.00 C
646
- ATOM 645 C LIG L 645 -12.219 0.789 -16.327 1.00 0.00 C
647
- ATOM 646 C LIG L 646 -14.134 1.414 -17.392 1.00 0.00 C
648
- ATOM 647 C LIG L 647 -12.360 1.606 -16.877 1.00 0.00 C
649
- ATOM 648 C LIG L 648 -13.321 1.914 -17.407 1.00 0.00 C
650
- ATOM 649 C LIG L 649 -13.495 2.714 -17.974 1.00 0.00 C
651
- ATOM 650 C LIG L 650 -12.994 -2.474 -15.343 1.00 0.00 C
652
- ATOM 651 C LIG L 651 -14.115 -1.716 -17.015 1.00 0.00 C
653
- ATOM 652 C LIG L 652 -13.243 -0.539 -15.386 1.00 0.00 C
654
- ATOM 653 C LIG L 653 -12.158 -0.613 -15.263 1.00 0.00 C
655
- ATOM 654 C LIG L 654 -14.544 0.263 -16.846 1.00 0.00 C
656
- ATOM 655 C LIG L 655 -11.572 0.576 -15.975 1.00 0.00 C
657
- ATOM 656 C LIG L 656 -14.782 1.620 -17.752 1.00 0.00 C
658
- ATOM 657 C LIG L 657 -11.809 1.945 -16.889 1.00 0.00 C
659
- ATOM 658 C LIG L 658 -13.378 2.536 -18.414 1.00 0.00 C
660
- ATOM 659 C LIG L 659 -11.946 -2.267 -16.593 1.00 0.00 C
661
- ATOM 660 C LIG L 660 -11.315 -2.334 -17.019 1.00 0.00 C
662
- ATOM 661 C LIG L 661 -11.544 -3.451 -17.688 1.00 0.00 C
663
- ATOM 662 C LIG L 662 -11.118 -3.593 -18.148 1.00 0.00 C
664
- ATOM 663 C LIG L 663 -10.156 -2.030 -16.171 1.00 0.00 C
665
- ATOM 664 C LIG L 664 -9.786 -0.828 -15.707 1.00 0.00 C
666
- ATOM 665 C LIG L 665 -9.769 -0.081 -16.272 1.00 0.00 C
667
- ATOM 666 C LIG L 666 -9.432 -0.441 -14.703 1.00 0.00 C
668
- ATOM 667 C LIG L 667 -9.421 1.016 -15.840 1.00 0.00 C
669
- ATOM 668 C LIG L 668 -9.075 0.656 -14.266 1.00 0.00 C
670
- ATOM 669 C LIG L 669 -9.077 1.384 -14.840 1.00 0.00 C
671
- ATOM 670 C LIG L 670 -11.680 -2.468 -16.017 1.00 0.00 C
672
- ATOM 671 C LIG L 671 -11.471 -1.792 -17.453 1.00 0.00 C
673
- ATOM 672 C LIG L 672 -10.019 -2.415 -15.629 1.00 0.00 C
674
- ATOM 673 C LIG L 673 -9.758 -2.249 -16.449 1.00 0.00 C
675
- ATOM 674 C LIG L 674 -10.004 -0.323 -16.952 1.00 0.00 C
676
- ATOM 675 C LIG L 675 -9.431 -0.934 -14.310 1.00 0.00 C
677
- ATOM 676 C LIG L 676 -9.418 1.513 -16.228 1.00 0.00 C
678
- ATOM 677 C LIG L 677 -8.845 0.903 -13.588 1.00 0.00 C
679
- ATOM 678 C LIG L 678 -8.839 2.128 -14.550 1.00 0.00 C
680
- ATOM 679 C LIG L 679 -12.203 -4.254 -17.751 1.00 0.00 C
681
- ATOM 680 C LIG L 680 -12.525 -5.275 -18.487 1.00 0.00 C
682
- ATOM 681 C LIG L 681 -13.264 -5.051 -19.559 1.00 0.00 C
683
- ATOM 682 C LIG L 682 -13.937 -4.504 -19.718 1.00 0.00 C
684
- ATOM 683 C LIG L 683 -13.028 -6.200 -18.259 1.00 0.00 C
685
- ATOM 684 C LIG L 684 -14.106 -6.117 -18.504 1.00 0.00 C
686
- ATOM 685 C LIG L 685 -14.596 -7.111 -18.349 1.00 0.00 C
687
- ATOM 686 C LIG L 686 -14.224 -7.954 -18.246 1.00 0.00 C
688
- ATOM 687 C LIG L 687 -15.432 -7.015 -18.327 1.00 0.00 C
689
- ATOM 688 C LIG L 688 -12.468 -4.237 -17.393 1.00 0.00 C
690
- ATOM 689 C LIG L 689 -11.911 -5.489 -18.448 1.00 0.00 C
691
- ATOM 690 C LIG L 690 -13.083 -6.890 -18.658 1.00 0.00 C
692
- ATOM 691 C LIG L 691 -12.584 -6.207 -17.538 1.00 0.00 C
693
- ATOM 692 C LIG L 692 -14.059 -5.474 -18.058 1.00 0.00 C
694
- ATOM 693 C LIG L 693 -14.554 -6.059 -19.213 1.00 0.00 C
695
- ATOM 694 C LIG L 694 -15.669 -6.412 -18.399 1.00 0.00 C
696
- ATOM 695 C LIG L 695 -15.738 -7.555 -18.242 1.00 0.00 C
697
- ATOM 696 C LIG L 696 -13.133 -5.450 -20.293 1.00 0.00 C
698
- ATOM 697 C LIG L 697 -13.813 -5.255 -21.331 1.00 0.00 C
699
- ATOM 698 C LIG L 698 -14.752 -6.201 -21.974 1.00 0.00 C
700
- ATOM 699 C LIG L 699 -14.682 -7.068 -22.374 1.00 0.00 C
701
- ATOM 700 C LIG L 700 -13.192 -5.048 -21.813 1.00 0.00 C
702
- ATOM 701 C LIG L 701 -12.242 -4.103 -21.142 1.00 0.00 C
703
- ATOM 702 C LIG L 702 -11.805 -3.626 -21.709 1.00 0.00 C
704
- ATOM 703 C LIG L 703 -10.970 -3.815 -21.566 1.00 0.00 C
705
- ATOM 704 C LIG L 704 -12.353 -2.977 -22.327 1.00 0.00 C
706
- ATOM 705 C LIG L 705 -12.665 -5.829 -20.215 1.00 0.00 C
707
- ATOM 706 C LIG L 706 -14.088 -4.589 -21.283 1.00 0.00 C
708
- ATOM 707 C LIG L 707 -12.938 -5.708 -21.902 1.00 0.00 C
709
- ATOM 708 C LIG L 708 -13.646 -4.856 -22.470 1.00 0.00 C
710
- ATOM 709 C LIG L 709 -12.447 -3.514 -20.868 1.00 0.00 C
711
- ATOM 710 C LIG L 710 -11.687 -4.375 -20.587 1.00 0.00 C
712
- ATOM 711 C LIG L 711 -12.921 -2.845 -22.392 1.00 0.00 C
713
- ATOM 712 C LIG L 712 -12.141 -2.688 -22.663 1.00 0.00 C
714
- ATOM 713 C LIG L 713 -15.625 -6.005 -22.055 1.00 0.00 C
715
- ATOM 714 C LIG L 714 -16.516 -6.862 -22.393 1.00 0.00 C
716
- ATOM 715 C LIG L 715 -17.321 -7.115 -23.543 1.00 0.00 C
717
- ATOM 716 C LIG L 716 -17.438 -6.399 -24.040 1.00 0.00 C
718
- ATOM 717 C LIG L 717 -17.070 -6.494 -21.875 1.00 0.00 C
719
- ATOM 718 C LIG L 718 -16.367 -6.184 -20.797 1.00 0.00 C
720
- ATOM 719 C LIG L 719 -15.723 -5.358 -21.914 1.00 0.00 C
721
- ATOM 720 C LIG L 720 -16.269 -7.538 -22.187 1.00 0.00 C
722
- ATOM 721 C LIG L 721 -17.382 -5.870 -22.134 1.00 0.00 C
723
- ATOM 722 C LIG L 722 -17.609 -7.094 -22.036 1.00 0.00 C
724
- ATOM 723 C LIG L 723 -16.679 -5.989 -20.536 1.00 0.00 C
725
- ATOM 724 C LIG L 724 -17.892 -8.123 -23.962 1.00 0.00 C
726
- ATOM 725 C LIG L 725 -18.792 -8.409 -25.020 1.00 0.00 C
727
- ATOM 726 C LIG L 726 -19.639 -7.778 -25.149 1.00 0.00 C
728
- ATOM 727 C LIG L 727 -20.258 -7.545 -25.980 1.00 0.00 C
729
- ATOM 728 C LIG L 728 -19.245 -9.631 -25.325 1.00 0.00 C
730
- ATOM 729 C LIG L 729 -18.517 -10.336 -25.353 1.00 0.00 C
731
- ATOM 730 C LIG L 730 -18.004 -10.031 -25.703 1.00 0.00 C
732
- ATOM 731 C LIG L 731 -18.461 -11.204 -25.028 1.00 0.00 C
733
- ATOM 732 C LIG L 732 -19.722 -7.508 -24.423 1.00 0.00 C
734
- ATOM 733 C LIG L 733 -17.773 -8.659 -23.646 1.00 0.00 C
735
- ATOM 734 C LIG L 734 -18.585 -8.226 -25.477 1.00 0.00 C
736
- ATOM 735 C LIG L 735 -19.386 -9.826 -24.833 1.00 0.00 C
737
- ATOM 736 C LIG L 736 -19.885 -9.784 -26.000 1.00 0.00 C
738
- ATOM 737 C LIG L 737 -2.151 5.584 -5.730 1.00 0.00 C
739
- ATOM 738 C LIG L 738 -2.560 -0.123 -5.566 1.00 0.00 C
740
- ATOM 739 C LIG L 739 -4.114 0.335 -6.481 1.00 0.00 C
741
- ATOM 740 C LIG L 740 -3.137 0.541 -5.974 1.00 0.00 C
742
- ATOM 741 C LIG L 741 -2.612 1.693 -5.801 1.00 0.00 C
743
- ATOM 742 C LIG L 742 -1.499 1.752 -5.316 1.00 0.00 C
744
- ATOM 743 C LIG L 743 -2.742 2.584 -5.157 1.00 0.00 C
745
- ATOM 744 C LIG L 744 -2.404 2.303 -4.188 1.00 0.00 C
746
- ATOM 745 C LIG L 745 -2.266 3.694 -5.089 1.00 0.00 C
747
- ATOM 746 C LIG L 746 -1.507 4.221 -4.226 1.00 0.00 C
748
- ATOM 747 C LIG L 747 -2.617 4.026 -5.911 1.00 0.00 C
749
- ATOM 748 C LIG L 748 -2.963 1.905 -6.574 1.00 0.00 C
750
- ATOM 749 C LIG L 749 -1.432 1.021 -5.489 1.00 0.00 C
751
- ATOM 750 C LIG L 750 -3.607 2.559 -5.539 1.00 0.00 C
752
- ATOM 751 C LIG L 751 -2.105 1.658 -4.160 1.00 0.00 C
753
- ATOM 752 C LIG L 752 -4.797 3.437 3.248 1.00 0.00 C
754
- ATOM 753 C LIG L 753 -3.832 3.474 4.488 1.00 0.00 C
755
- ATOM 754 C LIG L 754 -4.258 3.067 4.981 1.00 0.00 C
756
- ATOM 755 C LIG L 755 -3.212 2.774 4.467 1.00 0.00 C
757
- ATOM 756 C LIG L 756 -2.387 2.895 5.456 1.00 0.00 C
758
- ATOM 757 C LIG L 757 -1.590 3.469 5.679 1.00 0.00 C
759
- ATOM 758 C LIG L 758 -3.292 4.535 4.997 1.00 0.00 C
760
- ATOM 759 C LIG L 759 -5.622 3.096 3.279 1.00 0.00 C
761
- ATOM 760 C LIG L 760 -3.858 3.418 5.690 1.00 0.00 C
762
- ATOM 761 C LIG L 761 -2.946 2.958 3.967 1.00 0.00 C
763
- ATOM 762 C LIG L 762 -3.653 1.922 4.157 1.00 0.00 C
764
- ATOM 763 C LIG L 763 -2.581 2.783 6.018 1.00 0.00 C
765
- ATOM 764 C LIG L 764 -2.778 4.547 5.701 1.00 0.00 C
766
- ATOM 765 C LIG L 765 -4.756 10.415 1.693 1.00 0.00 C
767
- ATOM 766 C LIG L 766 -14.018 0.930 -13.691 1.00 0.00 C
768
- ATOM 767 C LIG L 767 -9.173 -5.364 -8.054 1.00 0.00 C
769
- ATOM 768 C LIG L 768 -14.487 -1.186 -14.634 1.00 0.00 C
770
- ATOM 769 C LIG L 769 -5.420 8.165 0.660 1.00 0.00 C
771
- ATOM 770 C LIG L 770 0.230 -0.071 1.420 1.00 0.00 C
772
- ATOM 771 C LIG L 771 -5.275 -3.144 -3.282 1.00 0.00 C
773
- ATOM 772 C LIG L 772 0.278 7.935 -0.803 1.00 0.00 C
774
- ATOM 773 C LIG L 773 -1.624 -0.052 4.803 1.00 0.00 C
775
- ATOM 774 C LIG L 774 -16.448 -0.158 -13.245 1.00 0.00 C
776
- ATOM 775 C LIG L 775 -0.038 9.098 -3.705 1.00 0.00 C
777
- ATOM 776 C LIG L 776 -6.589 7.541 -1.504 1.00 0.00 C
778
- ATOM 777 C LIG L 777 -10.650 -8.710 -18.068 1.00 0.00 C
779
- ATOM 778 C LIG L 778 -15.799 -1.905 -16.728 1.00 0.00 C
780
- ATOM 779 C LIG L 779 -9.989 -5.228 -18.011 1.00 0.00 C
781
- ATOM 780 C LIG L 780 -17.057 2.648 -18.353 1.00 0.00 C
782
- ATOM 781 C LIG L 781 -3.953 10.538 -3.790 1.00 0.00 C
783
- ATOM 782 C LIG L 782 -16.579 -1.143 -18.550 1.00 0.00 C
784
- ATOM 783 C LIG L 783 -13.456 -6.464 -13.179 1.00 0.00 C
785
- ATOM 784 C LIG L 784 -15.306 -1.512 -19.373 1.00 0.00 C
786
- ATOM 785 C LIG L 785 -10.346 -6.759 -9.943 1.00 0.00 C
787
- ATOM 786 C LIG L 786 -13.187 -1.867 -19.799 1.00 0.00 C
788
- ATOM 787 C LIG L 787 -8.487 -0.113 -0.102 1.00 0.00 C
789
- ATOM 788 C LIG L 788 -14.434 -2.126 -7.400 1.00 0.00 C
790
- ATOM 789 C LIG L 789 -12.348 -2.014 -5.150 1.00 0.00 C
791
- ATOM 790 C LIG L 790 -5.933 8.538 -7.965 1.00 0.00 C
792
- ATOM 791 C LIG L 791 -6.705 2.089 2.418 1.00 0.00 C
793
- ATOM 792 C LIG L 792 -2.567 -1.739 -4.622 1.00 0.00 C
794
- ATOM 793 C LIG L 793 -0.680 5.291 6.876 1.00 0.00 C
795
- ATOM 794 C LIG L 794 -8.450 10.154 -8.479 1.00 0.00 C
796
- ATOM 795 C LIG L 795 -3.203 11.348 1.521 1.00 0.00 C
797
- ATOM 796 C LIG L 796 -6.598 -5.307 -7.241 1.00 0.00 C
798
- ATOM 797 C LIG L 797 -4.320 -2.434 2.210 1.00 0.00 C
799
- ATOM 798 C LIG L 798 -1.772 0.329 0.861 1.00 0.00 C
800
- ATOM 799 C LIG L 799 -10.982 11.502 -9.693 1.00 0.00 C
801
- ATOM 800 C LIG L 800 -1.655 -0.383 -0.631 1.00 0.00 C
802
- ATOM 801 C LIG L 801 -0.363 1.954 -2.792 1.00 0.00 C
803
- ATOM 802 C LIG L 802 -0.434 0.657 -1.235 1.00 0.00 C
804
- ATOM 803 C LIG L 803 -9.222 1.693 -0.765 1.00 0.00 C
805
- ATOM 804 C LIG L 804 -0.017 12.458 4.790 1.00 0.00 C
806
- ATOM 805 C LIG L 805 -1.818 12.881 3.191 1.00 0.00 C
807
- ATOM 806 C LIG L 806 -8.853 2.240 -2.120 1.00 0.00 C
808
- ATOM 807 C LIG L 807 -17.131 0.899 -19.100 1.00 0.00 C
809
- ATOM 808 C LIG L 808 -18.945 -9.243 -27.595 1.00 0.00 C
810
- ATOM 809 C LIG L 809 -13.061 -0.071 -19.007 1.00 0.00 C
811
- ATOM 810 C LIG L 810 -1.646 11.390 -2.516 1.00 0.00 C
812
- ATOM 811 C LIG L 811 -1.711 -1.894 1.759 1.00 0.00 C
813
- ATOM 812 C LIG L 812 -2.578 -1.227 2.903 1.00 0.00 C
814
- ATOM 813 C LIG L 813 -15.120 -9.341 -16.984 1.00 0.00 C
815
- ATOM 814 C LIG L 814 -11.594 -6.238 -20.262 1.00 0.00 C
816
- ATOM 815 C LIG L 815 -4.899 12.122 -3.977 1.00 0.00 C
817
- ATOM 816 C LIG L 816 -11.896 -8.717 -17.390 1.00 0.00 C
818
- ATOM 817 C LIG L 817 -8.179 -4.203 -11.773 1.00 0.00 C
819
- ATOM 818 C LIG L 818 -0.613 10.762 -0.536 1.00 0.00 C
820
- ATOM 819 C LIG L 819 -2.178 12.607 0.071 1.00 0.00 C
821
- ATOM 820 C LIG L 820 1.699 14.531 5.670 1.00 0.00 C
822
- ATOM 821 C LIG L 821 -11.588 7.717 -15.060 1.00 0.00 C
823
- ATOM 822 C LIG L 822 -9.592 -3.396 -2.519 1.00 0.00 C
824
- END