Project name: 4baf9ac589d5ee1

Status: done

Started: 2026-02-12 19:08:54
Settings
Chain sequence(s) A: MKSNQERSNECLPPKKREIPATSRSSEEKAPTLPSDNHRVEGTAWLPGNPGGRGHGGGRHGPAGTSVELGLQQGIGLHKALSTGLDYSPPSAPRSVPVATTLPAAYATPQPGTPVSPVQYAHLPHTFQFIGSSQYSGTYASFIPSQLIPPTANPVTSAVASAAGATTPSQRSQLEAYSTLLANMGSLSQTPGHKAEQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQHLSRAPGLITPGSPPPAQQNQYVHISSSPQNTGRTASPPAIPVHLHPHQTMIPHTLTLGPPSQVVMQYADSGSHFVPREATKKAESSRLQQAIQAKEVLNGEMEKSRRYGAPSSADLGLGKAGGKSVPHPYESRHVVVHPSPSDYSSRDPSGVRASVMVLPNSNTPAADLEVQQATHREASPSTLNDKSGLHLGKPGHRSYALSPHTVIQTTHSASEPLPVGLPATAFYAGTQPPVIGYLSGQQQAITYAGSLPQHLVIPGTQPLLIPVGSTDMEASGAAPAIVTSSPQFAAVPHTFVTTALPKSENFNPEALVTQAAYPAMVQAQIHLPVVQSVASPAAAPPTLPPYFMKGSIIQLANGELKKVEDLKTEDFIQSAEISNDLKIDSSTVERIEDSHSPGVAVIQFAVGEHRAQVSVEVLVEYPFFVFGQGWSSCCPERTSQLFDLPCSKLSVGDVCISLTLKNLKNGSVKKGQPVDPASVLLKHSKADGLAGSRHRYAEQENGINQGSAQMLSENGELKFPEKMGLPAAPFLTKIEPSKPAATRKRRWSAPESRKLEKSEDEPPLTLPKPSLIPQEVKICIEGRSNVGK
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                                          (00:09:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:18)
Show buried residues

Minimal score value
-5.1666
Maximal score value
3.7322
Average score
-0.6712
Total score value
-555.7216

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 M A 0.0152
2 K A -1.5703
3 S A -1.7051
4 N A -2.6747
5 Q A -3.2040
6 E A -3.6957
7 R A -3.3898
8 S A -2.5996
9 N A -2.3346
10 E A -1.7859
11 C A 0.2415
12 L A 0.8903
13 P A -0.2505
14 P A -1.3736
15 K A -2.9554
16 K A -3.5916
17 R A -3.5163
18 E A -2.4004
19 I A 0.3524
20 P A 0.0782
21 A A 0.1101
22 T A -0.3611
23 S A -1.1653
24 R A -2.3164
25 S A -1.9260
26 S A -2.2463
27 E A -3.4887
28 E A -3.7420
29 K A -3.0576
30 A A -1.3124
31 P A -0.3252
32 T A 0.3248
33 L A 1.2769
34 P A 0.0396
35 S A -1.2230
36 D A -3.0319
37 N A -3.1728
38 H A -2.6031
39 R A -2.2562
40 V A -0.4726
41 E A -1.5575
42 G A -1.0592
43 T A -0.4130
44 A A 0.8437
45 W A 1.8643
46 L A 1.7315
47 P A 0.3444
48 G A -0.9344
49 N A -1.6389
50 P A -1.2990
51 G A -1.5401
52 G A -1.8173
53 R A -2.6389
54 G A -2.1231
55 H A -1.9589
56 G A -1.4194
57 G A -1.5329
58 G A -1.9357
59 R A -2.7574
60 H A -2.2664
61 G A -1.4609
62 P A -0.7285
63 A A -0.4054
64 G A -0.5689
65 T A -0.0516
66 S A 0.1711
67 V A 1.0592
68 E A -0.3120
69 L A 1.0959
70 G A 0.4530
71 L A 0.7972
72 Q A -1.2160
73 Q A -1.3269
74 G A -0.3929
75 I A 1.6339
76 G A 1.0272
77 L A 0.8732
78 H A -1.1714
79 K A -1.5158
80 A A -0.3101
81 L A 1.0822
82 S A 0.4417
83 T A 0.2337
84 G A -0.1198
85 L A 0.7029
86 D A -0.5081
87 Y A 0.5445
88 S A -0.1739
89 P A -0.2327
90 P A -0.3800
91 S A -0.4426
92 A A -0.6541
93 P A -1.2745
94 R A -1.7061
95 S A -0.3355
96 V A 1.5652
97 P A 1.6509
98 V A 2.0749
99 A A 0.8792
100 T A 0.6325
101 T A 0.6439
102 L A 1.3883
103 P A 0.4979
104 A A 0.5194
105 A A 0.7048
106 Y A 1.3714
107 A A 0.6382
108 T A -0.1809
109 P A -0.8970
110 Q A -1.5563
111 P A -1.1581
112 G A -0.9071
113 T A -0.1296
114 P A 0.4104
115 V A 1.4794
116 S A 0.8474
117 P A 0.6693
118 V A 1.2585
119 Q A 0.3041
120 Y A 0.8705
121 A A 0.3208
122 H A -0.1065
123 L A 0.7267
124 P A -0.2608
125 H A -0.5210
126 T A 0.2909
127 F A 1.5017
128 Q A 1.1034
129 F A 2.6266
130 I A 2.4081
131 G A 0.7516
132 S A -0.3986
133 S A -0.7318
134 Q A -0.7431
135 Y A 0.1129
136 S A -0.0505
137 G A -0.0895
138 T A 0.3196
139 Y A 1.1771
140 A A 1.0128
141 S A 1.4898
142 F A 2.7742
143 I A 2.6165
144 P A 0.9069
145 S A 0.4942
146 Q A 0.2157
147 L A 1.7508
148 I A 2.1698
149 P A 0.7958
150 P A 0.2699
151 T A -0.2996
152 A A -0.6943
153 N A -1.2283
154 P A -0.0290
155 V A 1.3139
156 T A 0.6839
157 S A 0.5687
158 A A 0.8511
159 V A 1.7380
160 A A 0.9105
161 S A 0.2987
162 A A 0.0740
163 A A -0.1845
164 G A -0.4097
165 A A -0.2147
166 T A -0.2295
167 T A -0.0871
168 P A -0.3695
169 S A -0.8128
170 Q A -1.5494
171 R A -1.3018
172 S A 0.4174
173 Q A -0.2826
174 L A 0.2989
175 E A -1.0479
176 A A -0.0022
177 Y A 0.8651
178 S A 0.7489
179 T A 1.1900
180 L A 2.2651
181 L A 2.0579
182 A A 0.7539
183 N A -0.5077
184 M A 0.1540
185 G A -0.0066
186 S A 0.2131
187 L A 0.9882
188 S A -0.1038
189 Q A -1.4948
190 T A -1.2863
191 P A -1.4836
192 G A -2.2401
193 H A -3.5479
194 K A -4.0753
195 A A -3.5347
196 E A -4.8109
197 Q A -4.9367
198 Q A -4.8990
199 Q A -5.1442
200 Q A -5.1666
201 Q A -4.9906
202 Q A -5.1139
203 Q A -5.0384
204 Q A -5.0157
205 Q A -5.0152
206 Q A -4.9895
207 Q A -5.0287
208 Q A -5.0185
209 Q A -4.9730
210 Q A -4.9568
211 Q A -4.9591
212 Q A -4.9339
213 Q A -4.8761
214 Q A -4.8547
215 Q A -4.8451
216 Q A -4.8366
217 Q A -4.7747
218 Q A -4.7788
219 Q A -4.7875
220 Q A -4.7397
221 Q A -4.7211
222 Q A -4.7368
223 Q A -4.7210
224 Q A -4.6884
225 Q A -4.5612
226 Q A -4.4391
227 Q A -4.5386
228 Q A -4.3378
229 Q A -4.0584
230 Q A -4.3084
231 Q A -4.0170
232 Q A -4.0136
233 Q A -4.1777
234 Q A -4.1411
235 Q A -3.8549
236 Q A -3.5468
237 Q A -3.5895
238 Q A -3.4892
239 H A -2.7231
240 L A -1.0155
241 S A -1.6452
242 R A -2.2607
243 A A -0.7914
244 P A -0.3969
245 G A 0.3828
246 L A 2.2410
247 I A 2.5674
248 T A 1.0006
249 P A -0.2127
250 G A -0.7676
251 S A -0.7048
252 P A -0.6521
253 P A -0.5346
254 P A -0.6725
255 A A -0.9689
256 Q A -2.0987
257 Q A -2.6867
258 N A -2.4087
259 Q A -1.1900
260 Y A 1.1102
261 V A 2.1157
262 H A 0.8842
263 I A 1.7988
264 S A 0.3791
265 S A -0.1863
266 S A -0.9471
267 P A -1.3609
268 Q A -2.0727
269 N A -2.3345
270 T A -1.7290
271 G A -1.6984
272 R A -2.2628
273 T A -1.1144
274 A A -0.5470
275 S A -0.3618
276 P A -0.4532
277 P A 0.0634
278 A A 0.8096
279 I A 2.2112
280 P A 1.4923
281 V A 1.8639
282 H A 0.4197
283 L A 0.8636
284 H A -0.7536
285 P A -1.1811
286 H A -1.9149
287 Q A -1.5644
288 T A 0.0540
289 M A 1.7803
290 I A 2.2410
291 P A 0.4902
292 H A -0.4575
293 T A 0.1317
294 L A 1.5821
295 T A 1.3506
296 L A 1.5323
297 G A 0.0675
298 P A -0.3256
299 P A -1.0009
300 S A -0.7816
301 Q A -1.0402
302 V A 0.7588
303 V A 0.1566
304 M A 0.2727
305 Q A -0.5436
306 Y A 0.3750
307 A A -0.5144
308 D A -1.7050
309 S A -1.4036
310 G A -1.2772
311 S A -0.6097
312 H A 0.1392
313 F A 2.2138
314 V A 2.0011
315 P A -0.2763
316 R A -2.5372
317 E A -2.9779
318 A A -1.9751
319 T A -1.8243
320 K A -2.9760
321 K A -2.9982
322 A A -2.4180
323 E A -2.8426
324 S A -1.8145
325 S A -1.5774
326 R A -2.1007
327 L A -0.3898
328 Q A -1.5845
329 Q A -1.3258
330 A A 0.1060
331 I A 1.1908
332 Q A -0.4897
333 A A -1.3621
334 K A -2.4869
335 E A -1.4735
336 V A 1.0459
337 L A 1.3755
338 N A -0.7408
339 G A -1.4617
340 E A -2.1111
341 M A -1.2241
342 E A -2.5180
343 K A -3.0631
344 S A -2.8652
345 R A -2.9373
346 R A -2.4184
347 Y A -0.1393
348 G A -0.2007
349 A A -0.0724
350 P A -0.4678
351 S A -0.4216
352 S A -0.7003
353 A A -0.6942
354 D A -1.1145
355 L A 0.7357
356 G A 0.6759
357 L A 1.0125
358 G A -0.6123
359 K A -1.6692
360 A A -1.2691
361 G A -1.3880
362 G A -1.6021
363 K A -1.7675
364 S A -0.2873
365 V A 0.9944
366 P A 0.0472
367 H A -0.6620
368 P A -0.5032
369 Y A 0.0719
370 E A -1.7393
371 S A -1.8039
372 R A -2.3160
373 H A -0.6148
374 V A 2.0116
375 V A 2.7750
376 V A 2.4675
377 H A 0.3028
378 P A -0.2947
379 S A -0.7342
380 P A -0.9634
381 S A -0.9892
382 D A -1.3368
383 Y A 0.2420
384 S A -0.5749
385 S A -1.3998
386 R A -2.9032
387 D A -2.9210
388 P A -1.7683
389 S A -0.9893
390 G A -0.9630
391 V A -0.7545
392 R A -1.7060
393 A A -0.4572
394 S A 0.7776
395 V A 2.9049
396 M A 3.0905
397 V A 3.2948
398 L A 2.3916
399 P A 0.2663
400 N A -1.2846
401 S A -1.3012
402 N A -1.9755
403 T A -0.9688
404 P A -0.7047
405 A A -0.4188
406 A A -0.5640
407 D A -1.3622
408 L A 0.0892
409 E A -0.7283
410 V A 0.2824
411 Q A -1.2625
412 Q A -1.4152
413 A A -1.2613
414 T A -1.1873
415 H A -2.3339
416 R A -3.2810
417 E A -2.9805
418 A A -1.4312
419 S A -0.6982
420 P A -0.4540
421 S A -0.1110
422 T A 0.3052
423 L A 0.5135
424 N A -1.7801
425 D A -3.0386
426 K A -3.0658
427 S A -1.3596
428 G A -0.3299
429 L A 1.1122
430 H A 0.3209
431 L A 0.8184
432 G A -0.7680
433 K A -1.8632
434 P A -1.6916
435 G A -1.8609
436 H A -2.2773
437 R A -2.2864
438 S A -0.6635
439 Y A 1.1695
440 A A 1.3809
441 L A 1.6788
442 S A 0.1853
443 P A -0.5512
444 H A -0.7904
445 T A 0.7062
446 V A 2.2904
447 I A 2.2909
448 Q A 0.0796
449 T A -0.4947
450 T A -0.8440
451 H A -1.1281
452 S A -0.7117
453 A A -0.6780
454 S A -1.1779
455 E A -1.7489
456 P A -0.4889
457 L A 1.2998
458 P A 1.2771
459 V A 2.0483
460 G A 1.0588
461 L A 1.5876
462 P A 0.4743
463 A A 0.2612
464 T A 0.3100
465 A A 1.2806
466 F A 2.5903
467 Y A 2.1653
468 A A 0.8153
469 G A -0.4473
470 T A -0.8102
471 Q A -1.5046
472 P A -0.5985
473 P A 0.6519
474 V A 2.4719
475 I A 2.8323
476 G A 1.7985
477 Y A 2.1943
478 L A 1.7760
479 S A 0.1843
480 G A -1.2432
481 Q A -2.1988
482 Q A -2.5278
483 Q A -1.6321
484 A A 0.1817
485 I A 2.0260
486 T A 1.5699
487 Y A 1.6254
488 A A 0.5824
489 G A 0.0710
490 S A 0.1318
491 L A 0.8028
492 P A -0.0956
493 Q A -0.6567
494 H A 0.8177
495 L A 2.5063
496 V A 3.6083
497 I A 3.0771
498 P A 0.9726
499 G A -0.1846
500 T A -0.7964
501 Q A -0.7387
502 P A 1.0692
503 L A 2.7908
504 L A 3.7322
505 I A 3.6353
506 P A 1.7830
507 V A 1.7764
508 G A 0.2020
509 S A -0.4075
510 T A -1.0526
511 D A -2.0790
512 M A -1.5420
513 E A -2.0555
514 A A -0.9012
515 S A -0.7697
516 G A -0.5207
517 A A -0.2469
518 A A -0.1316
519 P A 0.2493
520 A A 1.3307
521 I A 2.8855
522 V A 2.7407
523 T A 1.0734
524 S A -0.0447
525 S A -0.7061
526 P A -0.6363
527 Q A -0.4003
528 F A 1.3437
529 A A 1.2040
530 A A 1.3128
531 V A 1.4689
532 P A 0.2308
533 H A -0.3443
534 T A 0.7050
535 F A 2.5550
536 V A 2.6865
537 T A 1.2133
538 T A 0.8172
539 A A 0.6966
540 L A 1.0683
541 P A -0.3074
542 K A -2.1167
543 S A -2.3866
544 E A -2.5477
545 N A -1.7241
546 F A 0.2678
547 N A -1.0679
548 P A -1.3410
549 E A -1.8466
550 A A 0.2308
551 L A 2.1016
552 V A 2.2865
553 T A 0.5256
554 Q A -0.8211
555 A A -0.2685
556 A A 0.4188
557 Y A 1.2281
558 P A 0.7406
559 A A 1.0269
560 M A 1.6574
561 V A 1.5926
562 Q A -0.1626
563 A A -0.3460
564 Q A -0.3924
565 I A 1.2236
566 H A 0.5780
567 L A 2.0224
568 P A 1.6381
569 V A 2.3514
570 V A 2.4070
571 Q A 0.6033
572 S A 0.8428
573 V A 1.5100
574 A A 0.5019
575 S A 0.2106
576 P A -0.0238
577 A A -0.1058
578 A A -0.0977
579 A A -0.1193
580 P A -0.3476
581 P A -0.2994
582 T A -0.1649
583 L A 0.0000
584 P A 0.2355
585 P A 0.2166
586 Y A 1.3301
587 F A 0.3891
588 M A -0.5289
589 K A -2.2880
590 G A -1.1456
591 S A 0.1516
592 I A 1.0452
593 I A 0.3959
594 Q A -0.9917
595 L A -0.8313
596 A A -1.0144
597 N A -1.7340
598 G A -1.6285
599 E A -1.7999
600 L A -0.0372
601 K A -0.8539
602 K A -1.1441
603 V A 0.0000
604 E A -2.2553
605 D A -2.6614
606 L A -1.6267
607 K A -2.3226
608 T A -1.4939
609 E A -2.2534
610 D A -1.9683
611 F A -0.6153
612 I A -1.0184
613 Q A -1.7689
614 S A -1.4795
615 A A -1.3662
616 E A -2.0226
617 I A -0.6100
618 S A -1.3063
619 N A -2.1253
620 D A -1.8762
621 L A -1.0630
622 K A -1.4497
623 I A -0.2412
624 D A -0.3613
625 S A -0.2493
626 S A 0.0000
627 T A -0.3434
628 V A 0.0000
629 E A -1.4845
630 R A -2.1291
631 I A -1.5848
632 E A -3.0910
633 D A -2.9005
634 S A -1.9495
635 H A -1.6672
636 S A -1.0903
637 P A -0.7857
638 G A -0.3935
639 V A -0.7647
640 A A 0.0000
641 V A -1.5330
642 I A 0.0000
643 Q A -1.3757
644 F A 0.0000
645 A A 0.0000
646 V A -0.7565
647 G A -1.6300
648 E A -2.6062
649 H A -2.4108
650 R A -2.0527
651 A A -1.3273
652 Q A -1.3149
653 V A 0.0456
654 S A -0.5236
655 V A 0.0186
656 E A -1.5683
657 V A -0.1920
658 L A 0.5711
659 V A 0.0102
660 E A 0.0000
661 Y A 0.6917
662 P A 0.0000
663 F A 0.3091
664 F A 0.0000
665 V A 0.0000
666 F A 0.0463
667 G A -1.0774
668 Q A -1.5235
669 G A -1.0875
670 W A 0.0000
671 S A 0.0000
672 S A 0.0000
673 C A 0.0000
674 C A -1.0355
675 P A -1.8833
676 E A -3.1945
677 R A -2.7234
678 T A 0.0000
679 S A -2.5394
680 Q A -2.5897
681 L A -1.4604
682 F A 0.0000
683 D A -3.0315
684 L A 0.0000
685 P A -1.4946
686 C A -1.3749
687 S A -1.3848
688 K A -1.9143
689 L A 0.0000
690 S A -0.2249
691 V A 0.4447
692 G A -0.1641
693 D A -0.1058
694 V A 0.5283
695 C A 0.0000
696 I A 0.8287
697 S A 0.4233
698 L A 0.6905
699 T A 0.0380
700 L A 0.0747
701 K A -2.1424
702 N A -2.0326
703 L A -0.8004
704 K A -2.4457
705 N A -1.8943
706 G A -1.2894
707 S A -1.1906
708 V A -0.0367
709 K A -2.1970
710 K A -2.7637
711 G A -1.8722
712 Q A -2.0694
713 P A -0.9834
714 V A 0.2238
715 D A -1.1525
716 P A -0.3989
717 A A 0.3053
718 S A 1.2703
719 V A 2.5580
720 L A 2.6814
721 L A 1.5404
722 K A -1.1164
723 H A -1.7962
724 S A -1.9265
725 K A -2.3908
726 A A -1.9830
727 D A -2.0268
728 G A -0.5667
729 L A 0.8891
730 A A 0.4611
731 G A -0.6022
732 S A -1.5457
733 R A -2.8825
734 H A -2.6021
735 R A -2.0627
736 Y A -0.3206
737 A A -1.0655
738 E A -2.6877
739 Q A -3.1817
740 E A -3.6477
741 N A -2.4680
742 G A -0.7251
743 I A 0.6352
744 N A -1.0569
745 Q A -1.7357
746 G A -1.6079
747 S A -0.8453
748 A A -0.3035
749 Q A -0.4508
750 M A 1.0065
751 L A 1.1019
752 S A -0.4979
753 E A -2.3167
754 N A -2.6503
755 G A -2.0705
756 E A -2.1105
757 L A 0.1273
758 K A -0.4377
759 F A 0.9905
760 P A -0.7888
761 E A -2.2169
762 K A -2.2262
763 M A -0.0565
764 G A 0.4334
765 L A 1.4199
766 P A 0.4613
767 A A 0.2002
768 A A 0.2815
769 P A 1.0667
770 F A 2.5788
771 L A 2.0785
772 T A 0.6461
773 K A -0.8451
774 I A 0.2198
775 E A -1.4168
776 P A -1.2504
777 S A -1.5538
778 K A -1.9717
779 P A -1.1291
780 A A -0.4136
781 A A -0.6537
782 T A -1.2748
783 R A -3.2456
784 K A -3.9016
785 R A -3.7398
786 R A -2.7304
787 W A -0.4658
788 S A -0.6214
789 A A -0.6357
790 P A -1.4358
791 E A -2.7251
792 S A -2.5192
793 R A -2.9865
794 K A -2.4699
795 L A -0.9902
796 E A -2.2949
797 K A -2.7848
798 S A -2.7853
799 E A -3.5415
800 D A -3.6953
801 E A -3.2265
802 P A -1.2259
803 P A 0.2181
804 L A 1.6962
805 T A 0.9942
806 L A 1.2538
807 P A -0.2727
808 K A -1.3748
809 P A -0.4225
810 S A 0.1843
811 L A 1.3754
812 I A 0.9779
813 P A -0.4634
814 Q A -1.5550
815 E A -2.3883
816 V A -0.2113
817 K A -1.5323
818 I A -1.6267
819 C A -0.4047
820 I A 0.4146
821 E A -1.7907
822 G A -1.5666
823 R A -2.5354
824 S A -1.2628
825 N A -1.6438
826 V A 0.1780
827 G A -0.8291
828 K A -1.7802
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Laboratory of Theory of Biopolymers 2018