Project name: d76430e92b5fc3f

Status: done

Started: 2023-09-27 07:43:24
Settings
Chain sequence(s) A: APRKSVRWCTISPAEAAKCAKFQRNMKKVRGPSVSCIRKTSSFECIQAIAANKADAVTLDGGLVYEAGLHPYKLRPVAAEVYQTRGKPQTRYYAVAVVKKGSGFQLNQLQGVKSCHTGLGRSAGWNIPIGTLRPYLNWTGPPEPLQKAVANFFSASCVPCADGKQYPNLCRLCAGTEADKCACSSQEPYFGYSGAFKCLENGAGDVAFVKDSTVFENLPDEAERDKYELLCPDNTRKPVDAFKECHLARVPSHAVVARSVDGREDLIWKLLHRAQEEFGRNKSSAFQLFGSTPGEQDLLFKDSALGFVRIPSQIDSGLYLGANYLTATQNLRETAAEVAARRERVVWCAVGPEEERKCKQWSDVSNRKVACASASTTEECIALVLKGEADALNLDGGFIYVAGKCGLVPVLAENQKSQNSNAPDCVHRPPEGYLAVAVVRKSDADLTWNSLSGKKSCHTGVGRTAAWNIPMGLLFNQTGSCKFDKFFSQSCAPGADPQSSLCALCVGNNENENKCMPNSEERYYGYTGAFRCLAEKAGDVAFVKDVTVLQNTDGKNSEPWAKDLKQEDFELLCLDGTRKPVAEAESCHLARAPNHAVVSQSDRAQHLKKVLFLQQDQFGGNGPDCPGKFCLFKSETKNLLFNDNTECLAELQGKTTYEQYLGSEYVTSITNLRRCSSSPLLEACAFLRA
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:52)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:08:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:57)
Show buried residues

Minimal score value
-4.1166
Maximal score value
0.4804
Average score
-0.9958
Total score value
-686.078

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
1 A A -0.5013
2 P A -1.5482
3 R A -3.1637
4 K A -2.9396
5 S A -1.6636
6 V A 0.0000
7 R A -0.7745
8 W A 0.0000
9 C A 0.0000
10 T A 0.0000
11 I A 0.0000
12 S A 0.0000
13 P A -0.6964
14 A A -0.4755
15 E A 0.0000
16 A A -0.6066
17 A A -0.4428
18 K A 0.0000
19 C A 0.0000
20 A A -1.2959
21 K A -2.4696
22 F A 0.0000
23 Q A -2.3165
24 R A -3.7849
25 N A -3.0232
26 M A 0.0000
27 K A -3.8733
28 K A -3.5501
29 V A -2.5870
30 R A -3.0884
31 G A -2.1574
32 P A -1.7752
33 S A -2.1303
34 V A 0.0000
35 S A -0.2725
36 C A -0.1841
37 I A -0.7235
38 R A -2.0279
39 K A -1.7744
40 T A -1.0695
41 S A 0.0000
42 S A -0.2906
43 F A -0.2814
44 E A -1.3107
45 C A 0.0000
46 I A 0.0000
47 Q A -1.4626
48 A A 0.0000
49 I A 0.0000
50 A A -1.2734
51 A A -1.1356
52 N A -2.0960
53 K A -2.1623
54 A A 0.0000
55 D A 0.0000
56 A A 0.0000
57 V A 0.0000
58 T A -0.0113
59 L A 0.0000
60 D A 0.0000
61 G A 0.0000
62 G A 0.0000
63 L A 0.0000
64 V A 0.0000
65 Y A 0.0000
66 E A -0.5281
67 A A 0.0000
68 G A -0.9421
69 L A -0.4477
70 H A -1.1516
71 P A -0.8376
72 Y A -0.7619
73 K A -1.4948
74 L A 0.0000
75 R A 0.0000
76 P A 0.0000
77 V A 0.0000
78 A A 0.0000
79 A A 0.0000
80 E A 0.0000
81 V A -0.1824
82 Y A 0.0000
83 Q A -2.3267
84 T A -2.4807
85 R A -3.0083
86 G A -2.5065
87 K A -2.6747
88 P A -1.9265
89 Q A -1.5273
90 T A -0.8439
91 R A -2.0162
92 Y A 0.0000
93 Y A -1.3682
94 A A 0.0000
95 V A 0.0000
96 A A 0.0000
97 V A 0.0000
98 V A 0.0000
99 K A -2.1832
100 K A -2.6284
101 G A -1.4839
102 S A -1.0916
103 G A -1.1683
104 F A -1.1517
105 Q A -1.6437
106 L A 0.0000
107 N A -1.9926
108 Q A -2.0985
109 L A 0.0000
110 Q A -2.0111
111 G A -1.5340
112 V A -1.0856
113 K A -1.3578
114 S A 0.0000
115 C A 0.0000
116 H A 0.0000
117 T A 0.0000
118 G A 0.0000
119 L A 0.1210
120 G A -0.0875
121 R A -0.2524
122 S A 0.0000
123 A A 0.0000
124 G A 0.0000
125 W A 0.0000
126 N A 0.0000
127 I A -0.1106
128 P A 0.0000
129 I A 0.0000
130 G A -0.2927
131 T A -0.2321
132 L A 0.0000
133 R A -0.6649
134 P A -0.4656
135 Y A -0.3135
136 L A 0.0000
137 N A -1.3229
138 W A 0.0000
139 T A -0.8563
140 G A 0.0000
141 P A -1.4704
142 P A -1.2626
143 E A -1.9146
144 P A -1.5283
145 L A -1.3225
146 Q A -1.7499
147 K A -2.7371
148 A A -1.7372
149 V A 0.0000
150 A A 0.0000
151 N A -2.2245
152 F A 0.0000
153 F A 0.0000
154 S A -1.2970
155 A A 0.0000
156 S A 0.0000
157 C A 0.0000
158 V A 0.0000
159 P A 0.0000
160 C A 0.1176
161 A A 0.0000
162 D A -2.1829
163 G A -2.3478
164 K A -2.7370
165 Q A -2.7235
166 Y A 0.0000
167 P A -2.1342
168 N A -2.1327
169 L A 0.0000
170 C A 0.0000
171 R A -2.0938
172 L A -0.9992
173 C A 0.0000
174 A A -0.7036
175 G A -1.2584
176 T A -1.4389
177 E A -2.1661
178 A A -1.3587
179 D A -1.4700
180 K A -1.6959
181 C A -0.9326
182 A A -0.6010
183 C A 0.1581
184 S A 0.0000
185 S A -0.6628
186 Q A -0.8856
187 E A 0.0000
188 P A -0.7703
189 Y A 0.0000
190 F A -0.0327
191 G A -0.3247
192 Y A 0.0000
193 S A -0.8663
194 G A 0.0000
195 A A 0.0000
196 F A 0.0000
197 K A -2.1150
198 C A 0.0000
199 L A 0.0000
200 E A -2.3552
201 N A -2.3776
202 G A -1.8428
203 A A -1.3919
204 G A 0.0000
205 D A -1.3616
206 V A 0.0000
207 A A 0.0000
208 F A 0.0000
209 V A 0.0000
210 K A 0.0000
211 D A 0.0000
212 S A 0.0000
213 T A 0.0000
214 V A 0.0000
215 F A -1.2569
216 E A -1.1396
217 N A -1.6196
218 L A 0.0000
219 P A -1.9943
220 D A -3.2990
221 E A -3.7825
222 A A -2.8973
223 E A -3.3022
224 R A -3.5246
225 D A -4.1166
226 K A -3.6744
227 Y A 0.0000
228 E A -1.9832
229 L A 0.0000
230 L A 0.0000
231 C A 0.0000
232 P A -1.6200
233 D A -2.3270
234 N A -2.0447
235 T A -1.3948
236 R A -1.5181
237 K A -1.8413
238 P A -1.9246
239 V A 0.0000
240 D A -2.4355
241 A A -1.9239
242 F A 0.0000
243 K A -2.6605
244 E A -2.7438
245 C A 0.0000
246 H A -1.3357
247 L A -0.6232
248 A A -1.0205
249 R A -2.3370
250 V A 0.0000
251 P A -1.0504
252 S A 0.0000
253 H A 0.0000
254 A A 0.0000
255 V A 0.0000
256 V A 0.0000
257 A A 0.0000
258 R A -1.2639
259 S A -0.6388
260 V A 0.1684
261 D A -2.0471
262 G A 0.0000
263 R A -3.2744
264 E A -2.8132
265 D A -3.2803
266 L A -2.6059
267 I A 0.0000
268 W A -2.0585
269 K A -2.4773
270 L A 0.0000
271 L A 0.0000
272 H A -2.2578
273 R A -2.2700
274 A A 0.0000
275 Q A -2.4847
276 E A -3.3621
277 E A -2.7165
278 F A 0.0000
279 G A 0.0000
280 R A -3.5560
281 N A -3.5180
282 K A -3.6763
283 S A -2.1642
284 S A -1.3269
285 A A -0.7130
286 F A -1.2413
287 Q A -2.3692
288 L A 0.0000
289 F A 0.0000
290 G A -1.0051
291 S A -0.9065
292 T A -0.7412
293 P A -0.7888
294 G A -1.0474
295 E A -1.2844
296 Q A -1.2038
297 D A -1.0194
298 L A 0.0000
299 L A 0.0000
300 F A 0.0000
301 K A 0.0000
302 D A -0.8516
303 S A -1.0481
304 A A 0.0000
305 L A -0.3649
306 G A 0.0000
307 F A 0.0000
308 V A -0.3524
309 R A -1.6959
310 I A 0.0000
311 P A -1.2416
312 S A -1.3920
313 Q A -1.8334
314 I A 0.0000
315 D A -1.6575
316 S A -0.9160
317 G A -0.6129
318 L A 0.0000
319 Y A 0.0000
320 L A 0.0000
321 G A -0.7358
322 A A -1.0433
323 N A -1.7197
324 Y A 0.0000
325 L A -0.7864
326 T A -1.0613
327 A A -0.8140
328 T A 0.0000
329 Q A -1.3094
330 N A -1.5201
331 L A 0.0000
332 R A -2.0520
333 E A -1.9866
334 T A -1.2919
335 A A -0.7876
336 A A -0.9140
337 E A -2.0500
338 V A -1.7763
339 A A -1.6109
340 A A -2.1154
341 R A -2.5259
342 R A -3.4187
343 E A -3.5039
344 R A -3.1488
345 V A 0.0000
346 V A 0.0000
347 W A 0.0000
348 C A 0.0000
349 A A 0.0000
350 V A -0.4254
351 G A 0.0000
352 P A -1.3599
353 E A -1.9306
354 E A -2.0515
355 E A -2.6402
356 R A -3.4235
357 K A 0.0000
358 C A 0.0000
359 K A -3.7371
360 Q A -3.2318
361 W A 0.0000
362 S A 0.0000
363 D A -3.5341
364 V A -2.5166
365 S A -2.2188
366 N A -3.0621
367 R A -3.7778
368 K A -3.2294
369 V A 0.0000
370 A A -1.7427
371 C A -1.1248
372 A A -0.5914
373 S A -0.5444
374 A A -0.3990
375 S A -0.3057
376 T A -0.5229
377 T A 0.0000
378 E A -0.9093
379 E A -1.0120
380 C A 0.0000
381 I A 0.0000
382 A A -0.6608
383 L A -0.8666
384 V A 0.0000
385 L A -0.6887
386 K A -1.2658
387 G A -1.3178
388 E A -1.9037
389 A A 0.0000
390 D A 0.0000
391 A A 0.0000
392 L A 0.0000
393 N A -0.1155
394 L A 0.0000
395 D A 0.0000
396 G A 0.0000
397 G A 0.0000
398 F A 0.0369
399 I A 0.0000
400 Y A 0.0000
401 V A -0.2376
402 A A 0.0000
403 G A 0.0000
404 K A -1.1289
405 C A 0.0000
406 G A -0.7636
407 L A 0.0000
408 V A -0.3442
409 P A 0.0000
410 V A -0.4834
411 L A 0.0000
412 A A 0.0000
413 E A 0.0000
414 N A 0.0000
415 Q A -1.8648
416 K A -2.8621
417 S A -2.6012
418 Q A -2.8250
419 N A -2.5341
420 S A -2.0711
421 N A -2.6539
422 A A -1.2378
423 P A -1.0872
424 D A -1.6194
425 C A 0.0000
426 V A -0.4153
427 H A -1.4580
428 R A 0.0000
429 P A -1.4189
430 P A -1.4720
431 E A -2.3036
432 G A -1.4425
433 Y A 0.0000
434 L A -0.8688
435 A A 0.0000
436 V A 0.0000
437 A A 0.0000
438 V A 0.0000
439 V A 0.0000
440 R A -2.0102
441 K A -2.7620
442 S A -1.9085
443 D A -1.8394
444 A A -1.6265
445 D A -2.1003
446 L A 0.0000
447 T A -1.2076
448 W A 0.0000
449 N A -1.4983
450 S A -1.2866
451 L A 0.0000
452 S A -1.0758
453 G A -1.3892
454 K A -1.4505
455 K A -1.4761
456 S A 0.0000
457 C A 0.0000
458 H A 0.0000
459 T A 0.0000
460 G A 0.0000
461 V A 0.1531
462 G A 0.0023
463 R A -0.0398
464 T A 0.0000
465 A A 0.0000
466 A A 0.0000
467 W A 0.2062
468 N A 0.0000
469 I A 0.0691
470 P A 0.0000
471 M A 0.0000
472 G A -0.2729
473 L A -0.1321
474 L A 0.0000
475 F A -0.9367
476 N A -1.7960
477 Q A -1.7891
478 T A -1.1808
479 G A -1.2298
480 S A -1.0714
481 C A -1.1882
482 K A -2.2119
483 F A -1.2876
484 D A -2.1613
485 K A -2.5679
486 F A -1.4989
487 F A 0.0000
488 S A -1.5397
489 Q A -1.4422
490 S A 0.0000
491 C A 0.0000
492 A A 0.0000
493 P A 0.0000
494 G A -0.6734
495 A A -1.1987
496 D A -2.3597
497 P A -1.9599
498 Q A -1.9912
499 S A -1.6791
500 S A -1.2948
501 L A 0.0000
502 C A 0.0000
503 A A -0.7429
504 L A -0.0164
505 C A 0.0000
506 V A -1.3336
507 G A 0.0000
508 N A -3.2607
509 N A -3.3226
510 E A -3.7963
511 N A -4.0510
512 E A -4.0826
513 N A -3.0596
514 K A -2.5744
515 C A 0.0000
516 M A -1.0170
517 P A -0.2652
518 N A 0.0000
519 S A -0.5430
520 E A -1.5869
521 E A 0.0000
522 R A -1.2292
523 Y A 0.0000
524 Y A 0.0384
525 G A 0.0000
526 Y A 0.0000
527 T A -0.3364
528 G A 0.0000
529 A A 0.0000
530 F A 0.0000
531 R A -0.9034
532 C A 0.0000
533 L A 0.0000
534 A A 0.0000
535 E A -2.0002
536 K A -2.3976
537 A A -1.2783
538 G A 0.0000
539 D A 0.0000
540 V A 0.0000
541 A A 0.0000
542 F A 0.0000
543 V A 0.0000
544 K A 0.0000
545 D A -0.2904
546 V A 0.4804
547 T A 0.0000
548 V A 0.0000
549 L A -0.1983
550 Q A -0.9697
551 N A 0.0000
552 T A 0.0000
553 D A -2.9688
554 G A -2.9008
555 K A -2.9352
556 N A 0.0000
557 S A -2.0581
558 E A -1.7145
559 P A -1.2091
560 W A -1.1102
561 A A 0.0000
562 K A -3.2898
563 D A -3.3288
564 L A -2.9293
565 K A -3.5562
566 Q A -2.5742
567 E A -3.5823
568 D A -3.6790
569 F A 0.0000
570 E A -2.0934
571 L A 0.0000
572 L A 0.0000
573 C A 0.0000
574 L A 0.2779
575 D A -1.4796
576 G A -1.3511
577 T A -1.0179
578 R A -1.2837
579 K A -1.7241
580 P A -1.9880
581 V A 0.0000
582 A A -1.3344
583 E A -2.3958
584 A A 0.0000
585 E A -2.6006
586 S A -1.4807
587 C A 0.0000
588 H A -1.0048
589 L A 0.0000
590 A A -0.8951
591 R A -2.1835
592 A A 0.0000
593 P A -0.7460
594 N A 0.0000
595 H A 0.0000
596 A A 0.0000
597 V A 0.0000
598 V A 0.0000
599 S A 0.0000
600 Q A -1.0709
601 S A -1.4251
602 D A -2.4812
603 R A -2.3029
604 A A -1.7613
605 Q A -2.3798
606 H A -2.5675
607 L A 0.0000
608 K A -1.7483
609 K A -1.9731
610 V A 0.0000
611 L A 0.0000
612 F A -0.5234
613 L A -0.4356
614 Q A 0.0000
615 Q A -1.2572
616 D A -2.2181
617 Q A -1.7556
618 F A 0.0000
619 G A 0.0000
620 G A -2.2949
621 N A -2.1828
622 G A 0.0000
623 P A -1.7545
624 D A -2.0556
625 C A -1.8613
626 P A -1.4173
627 G A -1.6033
628 K A -2.1720
629 F A -1.6455
630 C A 0.0000
631 L A 0.0000
632 F A 0.0000
633 K A -2.3777
634 S A 0.0000
635 E A -2.5460
636 T A -1.9846
637 K A -1.6977
638 N A -1.3815
639 L A -1.2750
640 L A 0.0000
641 F A 0.0000
642 N A 0.0000
643 D A -1.5103
644 N A -1.2998
645 T A 0.0000
646 E A -1.5265
647 C A 0.0000
648 L A 0.0000
649 A A 0.0000
650 E A -1.7367
651 L A 0.0000
652 Q A -2.2902
653 G A -1.9520
654 K A -2.3786
655 T A -1.4157
656 T A -1.1139
657 Y A -1.1982
658 E A -2.3502
659 Q A -2.1506
660 Y A 0.0000
661 L A 0.0000
662 G A -1.6562
663 S A -1.6918
664 E A -2.1145
665 Y A -1.3093
666 V A 0.0000
667 T A -1.2068
668 S A -0.9659
669 I A 0.0000
670 T A -1.1913
671 N A -1.4743
672 L A 0.0000
673 R A -1.9502
674 R A -2.3776
675 C A -1.4201
676 S A -1.2998
677 S A -1.2426
678 S A -0.8876
679 P A -1.1847
680 L A 0.0000
681 L A -0.8819
682 E A -1.7775
683 A A 0.0000
684 C A 0.0000
685 A A -0.9479
686 F A -0.5641
687 L A -0.7527
688 R A -1.7655
689 A A -0.7223
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Laboratory of Theory of Biopolymers 2018