Project name: 5190a34e61fe845

Status: done

Started: 2020-02-12 02:13:36
Settings
Chain sequence(s) A: HKSEIAHRFKDLGEEHFKGLVLIAFSQYLQQCPFDEHVKLVNELTEFAKTCVADESHAGCEKSLHTLFGDELCKVASLRETYGDMADCCEKQEPERNECFLSHKDDSPDLPKLKPDPNTLCDEFKADEKKFWGKYLYEIARRHPYFYAPELLYYANKYNGVFQECCQAEDKGACLLPKIETMREKVLTSSARQRLRCASIQKFGERALKAWSVARLSQKFPKAEFVEVTKLVTDLTKVHKECCHGDLLECADDRADLAKYICDNQDTISSKLKECCDKPLLEKSHCIAEVEKDAIPENLPPLTADFAEDKDVCKNYQEAKDAFLGSFLYEYSRRHPEYAVSVLLRLAKEYEATLEECCAKDDPHACYSTVFDKLKHLVDEPQNLIKQNCDQFEKLGEYGFQNALIVRYTRKVPQVSTPTLVEVSRSLGKVGTRCCTKPESERMPCTEDYLSLILNRLCVLHEKTPVSEKVTKCCTESLVNRRPCFSALTPDETYVPKAFDEKLFTFHADICTLPDTEKQIKKQTALVELLKHKPKATEEQLKTVMENFVAFVDKCCAADDKEACFAVEGPKLVVSTQTALA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[CRITICAL]   FoldX:    FoldX encountered an error: FoldX didn't produce expected repair files.     
                       Can't continue without it. This is unexpected and could indicate FoldX      
                       issues.                                                                     (00:00:01)
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:32:29)
[INFO]       Movie:    Creting movie with webm format                                              (00:41:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:41:24)
Show buried residues

Minimal score value
-4.0254
Maximal score value
1.0543
Average score
-1.2088
Total score value
-702.3373

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
3 H A -2.1303
4 K A -3.1187
5 S A 0.0000
6 E A -2.0306
7 I A 0.0000
8 A A 0.0000
9 H A -1.7111
10 R A 0.0000
11 F A -1.9743
12 K A -2.4062
13 D A -2.6012
14 L A -2.0835
15 G A -2.4503
16 E A -3.5786
17 E A -3.0739
18 H A -2.0701
19 F A 0.0000
20 K A -1.8554
21 G A 0.0000
22 L A 0.0000
23 V A 0.0000
24 L A -0.0169
25 I A 0.0000
26 A A 0.0000
27 F A 0.0000
28 S A 0.0000
29 Q A 0.0000
30 Y A 0.0000
31 L A 0.0000
32 Q A 0.0000
33 Q A -1.3765
34 C A -1.1279
35 P A -1.1682
36 F A -1.4614
37 D A -2.4236
38 E A -2.3474
39 H A 0.0000
40 V A -1.4120
41 K A -2.7038
42 L A -1.7444
43 V A 0.0000
44 N A -2.4145
45 E A -2.9729
46 L A 0.0000
47 T A 0.0000
48 E A -2.8822
49 F A -1.3561
50 A A 0.0000
51 K A -2.4168
52 T A -1.4429
53 C A 0.0000
54 V A -0.8308
55 A A -1.0003
56 D A -2.2975
57 E A 0.0000
58 S A -1.9782
59 H A -1.8722
60 A A -1.3340
61 G A -1.2416
62 C A 0.0000
63 E A -3.1331
64 K A -2.4972
65 S A -1.3201
66 L A 0.0000
67 H A -0.8274
68 T A -1.0977
69 L A -0.7898
70 F A 0.0000
71 G A 0.0000
72 D A -1.6498
73 E A -1.7026
74 L A 0.0000
75 C A -1.5414
76 K A -1.8751
77 V A -1.0877
78 A A -0.8111
79 S A -1.4165
80 L A 0.0000
81 R A -3.3667
82 E A -3.0219
83 T A -1.9744
84 Y A 0.0000
85 G A -2.6717
86 D A -2.9875
87 M A 0.0000
88 A A -2.4105
89 D A -2.6820
90 C A 0.0000
91 C A -2.3927
92 E A -2.9314
93 K A -3.4143
94 Q A -3.2745
95 E A -2.6676
96 P A -2.4808
97 E A -3.6519
98 R A 0.0000
99 N A -2.1670
100 E A -2.9536
101 C A -1.9466
102 F A 0.0000
103 L A -0.8582
104 S A -1.1596
105 H A -1.3462
106 K A 0.0000
107 D A -1.6403
108 D A 0.0000
109 S A -1.0371
110 P A -1.5315
111 D A -2.3358
112 L A -1.3347
113 P A -1.5049
114 K A -2.2163
115 L A -1.2912
116 K A -2.3725
117 P A -2.0213
118 D A -2.4665
119 P A -2.1334
120 N A -2.4520
121 T A -2.1965
122 L A -1.8569
123 C A 0.0000
124 D A -3.5896
125 E A -3.8759
126 F A -3.4118
127 K A -3.5992
128 A A -2.8730
129 D A -3.5828
130 E A -4.0254
131 K A -3.6989
132 K A -3.4682
133 F A 0.0000
134 W A -1.9905
135 G A 0.0000
136 K A -1.5884
137 Y A -0.6783
138 L A 0.0000
139 Y A 0.0000
140 E A -0.3260
141 I A 0.0000
142 A A 0.0000
143 R A 0.0000
144 R A -1.0243
145 H A -0.3960
146 P A 0.0000
147 Y A -0.1765
148 F A 0.0000
149 Y A 0.0000
150 A A 0.0000
151 P A 0.0000
152 E A -0.6230
153 L A 0.0000
154 L A 0.0000
155 Y A -0.6555
156 Y A 0.0000
157 A A 0.0000
158 N A -1.7037
159 K A -1.5879
160 Y A -0.8592
161 N A 0.0000
162 G A -1.5753
163 V A -1.2679
164 F A 0.0000
165 Q A -2.6632
166 E A -2.7184
167 C A 0.0000
168 C A -2.5492
169 Q A -2.6029
170 A A -2.6254
171 E A -3.0490
172 D A -3.0731
173 K A -2.7200
174 G A -1.6260
175 A A -1.0608
176 C A -1.3059
177 L A 0.0000
178 L A -0.7577
179 P A -1.1365
180 K A -1.3675
181 I A -1.4383
182 E A -2.8771
183 T A -2.2542
184 M A 0.0000
185 R A -2.4718
186 E A -2.9621
187 K A -2.5284
188 V A 0.0000
189 L A -0.2130
190 T A -0.6701
191 S A -0.6283
192 S A 0.0000
193 A A -0.1435
194 R A -0.2848
195 Q A 0.0000
196 R A -0.3559
197 L A -0.2063
198 R A 0.0000
199 C A 0.0000
200 A A -0.8516
201 S A 0.0000
202 I A 0.0000
203 Q A -2.1805
204 K A -2.2249
205 F A -1.5329
206 G A -1.9731
207 E A -2.7783
208 R A -2.8573
209 A A -1.6583
210 L A 0.0000
211 K A -1.9837
212 A A -0.9073
213 W A -0.2999
214 S A 0.0000
215 V A -0.1533
216 A A 0.0000
217 R A -0.3745
218 L A 0.0000
219 S A 0.0000
220 Q A 0.0000
221 K A -1.9282
222 F A 0.0000
223 P A 0.0000
224 K A -1.4324
225 A A 0.0000
226 E A -1.5890
227 F A -0.0327
228 V A 0.9535
229 E A -0.5319
230 V A 0.0000
231 T A -0.2919
232 K A -0.6025
233 L A 0.0000
234 V A 0.0000
235 T A -1.1302
236 D A -1.4783
237 L A 0.0000
238 T A 0.0000
239 K A -2.1583
240 V A 0.0000
241 H A 0.0000
242 K A -1.5717
243 E A -1.5936
244 C A 0.0000
245 C A 0.0000
246 H A -1.1647
247 G A -0.6736
248 D A -0.8875
249 L A 0.0000
250 L A 0.0000
251 E A -1.7154
252 C A 0.0000
253 A A -1.2333
254 D A -2.0131
255 D A -2.5481
256 R A -1.8812
257 A A -1.5874
258 D A -2.8029
259 L A 0.0000
260 A A 0.0000
261 K A -2.9019
262 Y A -1.8048
263 I A 0.0000
264 C A -2.5521
265 D A -2.7604
266 N A -2.2895
267 Q A -2.6189
268 D A -2.7538
269 T A -2.0102
270 I A 0.0000
271 S A 0.0000
272 S A -2.0545
273 K A -2.7680
274 L A 0.0000
275 K A -3.5535
276 E A -3.4545
277 C A 0.0000
278 C A -2.6834
279 D A -2.8519
280 K A -2.0170
281 P A -0.4721
282 L A 0.8326
283 L A 0.0305
284 E A -1.1126
285 K A -1.5190
286 S A -0.7928
287 H A -1.1332
288 C A -1.8540
289 I A 0.0000
290 A A -1.3808
291 E A -2.5545
292 V A 0.0000
293 E A -3.3197
294 K A -3.1621
295 D A 0.0000
296 A A -0.7005
297 I A -0.3365
298 P A -1.1213
299 E A -2.1012
300 N A -1.8162
301 L A -0.5197
302 P A -0.5904
303 P A -0.8079
304 L A -0.6764
305 T A -1.2526
306 A A -1.8868
307 D A -2.9515
308 F A 0.0000
309 A A 0.0000
310 E A -3.4354
311 D A -3.7034
312 K A -3.7223
313 D A -3.2770
314 V A 0.0000
315 C A -2.5623
316 K A -3.5586
317 N A -3.2461
318 Y A 0.0000
319 Q A -3.3807
320 E A -3.5906
321 A A -2.6944
322 K A -3.3646
323 D A -3.0648
324 A A -1.4279
325 F A -1.2462
326 L A -1.2231
327 G A -0.6321
328 S A -0.1318
329 F A 0.0000
330 L A 0.0000
331 Y A 0.0000
332 E A -0.4767
333 Y A -0.2308
334 S A 0.0000
335 R A -0.8235
336 R A -0.5965
337 H A -1.0521
338 P A -1.4889
339 E A -2.3803
340 Y A -0.9502
341 A A 0.0000
342 V A 0.0083
343 S A 0.0169
344 V A 0.0000
345 L A 0.0000
346 L A -0.2761
347 R A 0.0000
348 L A 0.0000
349 A A -1.1901
350 K A -2.3561
351 E A -2.1554
352 Y A 0.0000
353 E A -2.8427
354 A A -2.2147
355 T A 0.0000
356 L A 0.0000
357 E A -3.1530
358 E A -3.0743
359 C A 0.0000
360 C A -2.2997
361 A A -2.2989
362 K A -3.6309
363 D A -3.4303
364 D A -3.1550
365 P A -2.4951
366 H A -2.0600
367 A A -1.0081
368 C A -0.7974
369 Y A 0.0000
370 S A -1.0860
371 T A -0.9843
372 V A 0.0000
373 F A -1.6684
374 D A -3.0928
375 K A -3.1090
376 L A 0.0000
377 K A -3.5031
378 H A -3.2837
379 L A -2.0006
380 V A -2.0514
381 D A -3.5045
382 E A -3.3870
383 P A 0.0000
384 Q A -3.1437
385 N A -3.0918
386 L A -2.1288
387 I A 0.0000
388 K A -3.6139
389 Q A -3.2901
390 N A -2.5294
391 C A 0.0000
392 D A -3.8520
393 Q A -2.8064
394 F A -2.2588
395 E A -3.4306
396 K A -2.9528
397 L A -1.0692
398 G A -0.8220
399 E A -0.6150
400 Y A 0.7867
401 G A 0.0128
402 F A 0.0000
403 Q A 0.0000
404 N A -0.2000
405 A A -0.1828
406 L A -0.1263
407 I A 0.0000
408 V A -0.7633
409 R A -0.9261
410 Y A -0.3907
411 T A 0.0000
412 R A -1.3435
413 K A -1.1299
414 V A 0.0000
415 P A 0.0000
416 Q A -1.2705
417 V A 0.0000
418 S A -0.4253
419 T A -0.5597
420 P A -0.4203
421 T A 0.0000
422 L A 0.0000
423 V A 0.0000
424 E A -0.8142
425 V A 0.0000
426 S A 0.0000
427 R A -0.4777
428 S A -0.4708
429 L A -0.2237
430 G A 0.0000
431 K A -0.9877
432 V A 0.0000
433 G A 0.0000
434 T A -0.9549
435 R A -1.3039
436 C A 0.0000
437 C A 0.0000
438 T A -1.4615
439 K A -2.2804
440 P A -2.1868
441 E A -3.1228
442 S A -2.4601
443 E A -2.8661
444 R A -2.3126
445 M A 0.0000
446 P A -0.9400
447 C A -0.7289
448 T A -0.3757
449 E A 0.0000
450 D A -0.4033
451 Y A -0.1149
452 L A 0.0999
453 S A -0.1872
454 L A 0.0000
455 I A -0.0290
456 L A 0.0000
457 N A 0.0000
458 R A -0.4277
459 L A 0.0000
460 C A 0.0000
461 V A 0.0000
462 L A -1.0302
463 H A -1.2162
464 E A -2.3489
465 K A -2.3540
466 T A -1.0973
467 P A -0.8643
468 V A 0.4588
469 S A -0.7701
470 E A -2.2252
471 K A -1.6648
472 V A 0.0000
473 T A -1.8682
474 K A -2.7691
475 C A 0.0000
476 C A 0.0000
477 T A -1.6399
478 E A -2.2745
479 S A -1.3378
480 L A -0.4773
481 V A 0.0000
482 N A -1.0438
483 R A 0.0000
484 R A -0.3393
485 P A -0.5008
486 C A -0.4036
487 F A 0.0000
488 S A -0.1720
489 A A 0.0565
490 L A -0.1985
491 T A -0.9819
492 P A -1.9527
493 D A -2.4442
494 E A -2.4850
495 T A -0.9615
496 Y A -0.4526
497 V A 1.0543
498 P A 0.2198
499 K A -0.5611
500 A A -0.0653
501 F A -0.5996
502 D A -2.0489
503 E A -2.8015
504 K A -2.6858
505 L A -1.1800
506 F A 0.0000
507 T A -1.4732
508 F A 0.0000
509 H A -2.1848
510 A A -2.2771
511 D A -2.3418
512 I A 0.0000
513 C A -1.2757
514 T A -0.7768
515 L A -1.0785
516 P A -1.3924
517 D A -2.3803
518 T A -1.6928
519 E A -1.9250
520 K A -2.1127
521 Q A -1.4306
522 I A -0.9990
523 K A -1.5134
524 K A -1.0826
525 Q A 0.0000
526 T A -0.5327
527 A A -0.4265
528 L A 0.0000
529 V A 0.0000
530 E A -0.3633
531 L A 0.0000
532 L A 0.0000
533 K A 0.0000
534 H A -0.5336
535 K A -0.7912
536 P A 0.0000
537 K A -2.2769
538 A A -1.7022
539 T A -2.3924
540 E A -3.4955
541 E A -3.5265
542 Q A -2.4154
543 L A 0.0000
544 K A -3.5093
545 T A -2.4252
546 V A 0.0000
547 M A -1.5654
548 E A -2.4019
549 N A -1.9666
550 F A -0.9827
551 V A -0.8032
552 A A -1.3637
553 F A 0.0000
554 V A 0.0000
555 D A -2.2107
556 K A -2.3360
557 C A 0.0000
558 C A -2.1735
559 A A -1.6701
560 A A -2.4535
561 D A -3.0905
562 D A -3.5531
563 K A -3.5074
564 E A -3.1993
565 A A -1.7097
566 C A -1.3979
567 F A 0.0000
568 A A -0.3748
569 V A 0.7794
570 E A -0.8109
571 G A -1.0182
572 P A -0.6568
573 K A -1.1744
574 L A -0.4641
575 V A -0.1397
576 V A 1.0233
577 S A -0.0729
578 T A -0.1706
579 Q A -0.1630
580 T A 0.0965
581 A A -0.0871
582 L A 0.0000
583 A A -0.2322
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Laboratory of Theory of Biopolymers 2018