Project name: b4b66a26c208d14 [mutate: LQ22A, FY24A, ST25A, IR303A, TK304A, YR430A, VK460A, ST653A, VI675A, YR724A, VK812A, VR827A]

Status: done

Started: 2026-04-07 06:28:26
Settings
Chain sequence(s) A: LAFSPPFYPSPWANGQGEWAEAYQRAVAIVSQMTLDEKVNLTTGTGWELEKCVGQTGGVPRLNIGGMCLQDSPLGIRDSDYNSAFPAGVNVAATWDKNLAYLRGQAMGQEFSDKGIDVQLGPAAGPLGRSPDGGRNWEGFSPDPALTGVLFAETIKGIQDAGVVATAKHYILNEQEHFRQVAEAAGYGFNISDTISSNVDDKTIHEMYLWPFADAVRAGVGAIMCSYNQINNSYGCQNSYTLNKLLKAELGFQGFVMSDWGAHHSGVGSALAGLDMSMPGDITFDSATSFWGTNLTIAVLNGTVPQWRVDDMAVRIMAAYYKVGRDRLYQPPNFSSWTRDEYGFKYFYPQEGPYEKVNHFVNVQRNHSEVIRKLGADSTVLLKNNNALPLTGKERKVAILGEDAGSNSYGANGCSDRGCDNGTLAMAWGSGTAEFPYLVTPEQAIQAEVLKHKGSVYAITDNWALSQVETLAKQASVSLVFVNSDAGEGYISVDGNEGDRNNLTLWKNGDNLIKAAANNCNNTIVVIHSVGPVLVDEWYDHPNVTAILWAGLPGQESGNSLADVLYGRVNPGAKSPFTWGKTREAYGDYLVRELNNGNGAPQDDFSEGVFIDYRGFDKRNETPIYEFGHGLSYTTFNYSGLHIQVLNAVATETGAAPTFGQVGNASDYVYPEGLTRISKFIYPWLNSTDLKASSGDPYYGVDTAEHVPEGATDGSPQPVLPAGGGSGGNPRLYDELIRVSVTVKNTGRVAGDAVPQLYVSLGGPNEPKVVLRKFDRLTLKPSEETVWTTTLTRRDLSNWDVAAQDWVITSYPKKVHVGSSSRQLPLHAALPKVQ
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues LQ22A,FY24A,ST25A,ST653A,VK460A,TK304A,VK812A,YR430A,IR303A,YR724A,VI675A,VR827A
Energy difference between WT (input) and mutated protein (by FoldX) -4.60725 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:03:03)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:06:07)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:15)
Show buried residues

Minimal score value
-3.3083
Maximal score value
1.5687
Average score
-0.5324
Total score value
-444.0024

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
22 Q A -1.0282 mutated: LQ22A
23 A A -0.3722
24 Y A 0.7392 mutated: FY24A
25 T A 0.0000 mutated: ST25A
26 P A 0.1702
27 P A -0.2252
28 F A 0.0672
29 Y A -0.2774
30 P A 0.0000
31 S A 0.0000
32 P A -0.2117
33 W A 0.0000
34 A A 0.0000
35 N A -1.6450
36 G A -1.5864
37 Q A -1.3527
38 G A -1.5112
39 E A -1.6756
40 W A 0.0000
41 A A -2.0434
42 E A -2.8273
43 A A 0.0000
44 Y A -1.7823
45 Q A -2.3333
46 R A -2.0969
47 A A 0.0000
48 V A -0.5806
49 A A -0.6867
50 I A -0.4625
51 V A 0.0000
52 S A -0.7942
53 Q A -1.1989
54 M A 0.0000
55 T A -0.8437
56 L A 0.0000
57 D A -0.4247
58 E A -0.7526
59 K A 0.0000
60 V A 0.0000
61 N A -0.3451
62 L A 0.0000
63 T A 0.0000
64 T A 0.0000
65 G A 0.0000
66 T A 0.0000
67 G A 0.0000
68 W A -0.0337
69 E A 0.1061
70 L A 0.0000
71 E A -0.2137
72 K A -0.4394
73 C A 0.0000
74 V A 0.0000
75 G A 0.0000
76 Q A 0.0000
77 T A 0.0000
78 G A -0.3251
79 G A 0.0000
80 V A 0.0000
81 P A -1.6466
82 R A -2.2803
83 L A -1.5206
84 N A -1.9093
85 I A 0.0000
86 G A -1.0177
87 G A -0.6017
88 M A 0.0000
89 C A 0.0000
90 L A 0.0000
91 Q A 0.0000
92 D A 0.0000
93 S A 0.0000
94 P A 0.0000
95 L A 0.0000
96 G A 0.0000
97 I A 0.0000
98 R A -0.6007
99 D A -0.8185
100 S A 0.0000
101 D A -0.5100
102 Y A 0.0701
103 N A 0.0000
104 S A 0.0000
105 A A 0.0000
106 F A 0.0000
107 P A 0.0000
108 A A 0.0000
109 G A 0.0000
110 V A 0.0000
111 N A 0.0000
112 V A 0.0000
113 A A 0.0000
114 A A 0.0000
115 T A 0.0000
116 W A 0.0000
117 D A -0.9566
118 K A -1.1691
119 N A -1.4559
120 L A 0.0000
121 A A 0.0000
122 Y A -0.7378
123 L A 0.1143
124 R A 0.0000
125 G A 0.0000
126 Q A -0.8142
127 A A 0.0000
128 M A 0.0000
129 G A 0.0000
130 Q A -1.0701
131 E A 0.0000
132 F A 0.0000
133 S A -0.3938
134 D A -0.8799
135 K A 0.0000
136 G A 0.0000
137 I A 0.0000
138 D A 0.0000
139 V A 0.0000
140 Q A 0.0000
141 L A 0.0000
142 G A 0.0000
143 P A 0.0000
144 A A 0.0000
145 A A 0.0000
146 G A 0.0000
147 P A 0.0000
148 L A 0.0000
149 G A -0.0968
150 R A 0.0000
151 S A 0.0000
152 P A -0.1040
153 D A 0.0000
154 G A 0.0000
155 G A 0.0000
156 R A 0.0000
157 N A -0.1436
158 W A 0.0000
159 E A 0.0000
160 G A 0.0000
161 F A 0.0000
162 S A 0.0000
163 P A 0.0000
164 D A 0.0000
165 P A 0.0000
166 A A 0.0000
167 L A 0.0000
168 T A 0.0000
169 G A 0.0000
170 V A 0.1245
171 L A 0.0000
172 F A 0.0000
173 A A -0.5327
174 E A -0.8993
175 T A 0.0000
176 I A 0.0000
177 K A -1.6716
178 G A 0.0000
179 I A 0.0000
180 Q A -1.4830
181 D A -2.2848
182 A A -1.1553
183 G A 0.0000
184 V A 0.0000
185 V A 0.0000
186 A A 0.0000
187 T A 0.0000
188 A A 0.0000
189 K A 0.0000
190 H A 0.0000
191 Y A 0.0000
192 I A 0.0000
193 L A 0.0000
194 N A 0.0000
195 E A 0.0000
196 Q A 0.0000
197 E A 0.0000
198 H A -0.3571
199 F A 0.0000
200 R A 0.0000
201 Q A -0.0562
202 V A -0.0332
203 A A -0.1329
204 E A -0.2409
205 A A 0.0000
206 A A -0.4736
207 G A -0.4428
208 Y A -0.2502
209 G A -0.5881
210 F A -0.8648
211 N A -1.6583
212 I A 0.0000
213 S A -1.0696
214 D A -1.0079
215 T A 0.0000
216 I A 0.0000
217 S A 0.0000
218 S A 0.0000
219 N A -1.0574
220 V A -0.9110
221 D A -1.4199
222 D A -1.3743
223 K A -1.3723
224 T A 0.0000
225 I A 0.0000
226 H A 0.0000
227 E A -0.3151
228 M A 0.0000
229 Y A 0.0000
230 L A 0.0000
231 W A 0.0000
232 P A 0.0000
233 F A 0.0000
234 A A 0.0000
235 D A -0.4630
236 A A 0.0000
237 V A 0.0000
238 R A -1.1305
239 A A -0.8576
240 G A 0.0000
241 V A 0.0000
242 G A 0.0000
243 A A 0.0000
244 I A 0.0000
245 M A 0.0000
246 C A 0.0000
247 S A 0.0000
248 Y A 0.0000
249 N A 0.0000
250 Q A 0.0000
251 I A 0.0000
252 N A -0.4612
253 N A -0.4591
254 S A -0.2027
255 Y A 0.0000
256 G A 0.0000
257 C A 0.0000
258 Q A -0.3502
259 N A 0.0000
260 S A 0.0000
261 Y A 0.0812
262 T A 0.0000
263 L A 0.0000
264 N A 0.0000
265 K A -0.0043
266 L A 0.0000
267 L A 0.0000
268 K A 0.0000
269 A A 0.0411
270 E A 0.0000
271 L A 0.0000
272 G A -0.4541
273 F A 0.0000
274 Q A 0.0000
275 G A 0.0000
276 F A 0.0000
277 V A 0.0000
278 M A 0.0000
279 S A 0.0000
280 D A 0.0000
281 W A -0.0363
282 G A -0.4613
283 A A 0.0000
284 H A 0.0000
285 H A -0.6102
286 S A -0.2221
287 G A -0.0543
288 V A 0.2081
289 G A -0.1759
290 S A 0.0000
291 A A 0.0000
292 L A 0.0000
293 A A 0.0000
294 G A 0.0000
295 L A 0.0000
296 D A 0.0000
297 M A 0.0000
298 S A 0.0000
299 M A 0.0000
300 P A 0.0000
301 G A 0.0000
302 D A 0.0000
303 R A -1.1503 mutated: IR303A
304 K A -1.5903 mutated: TK304A
305 F A -0.2960
306 D A -0.6598
307 S A -0.7832
308 A A -0.5358
309 T A -0.5887
310 S A 0.0000
311 F A 0.0000
312 W A 0.0000
313 G A 0.0000
314 T A -0.1853
315 N A -0.3004
316 L A 0.0000
317 T A 0.0000
318 I A 0.0000
319 A A 0.0000
320 V A 0.0000
321 L A -0.3774
322 N A -0.9260
323 G A -0.7425
324 T A -0.3206
325 V A 0.0000
326 P A -0.4421
327 Q A -0.3769
328 W A 0.0000
329 R A 0.0000
330 V A 0.0000
331 D A 0.0000
332 D A 0.0000
333 M A 0.0000
334 A A 0.0000
335 V A 0.0000
336 R A 0.0000
337 I A 0.0000
338 M A 0.0000
339 A A 0.0000
340 A A 0.0000
341 Y A 0.0000
342 Y A 0.0000
343 K A -1.3965
344 V A -0.9020
345 G A 0.0000
346 R A 0.0000
347 D A -1.3190
348 R A -1.6638
349 L A -0.3455
350 Y A -0.7277
351 Q A -1.4214
352 P A -0.8993
353 P A 0.0000
354 N A -0.6650
355 F A 0.0000
356 S A 0.0000
357 S A 0.0000
358 W A -0.2276
359 T A -0.9497
360 R A -1.8598
361 D A -2.6701
362 E A -2.6226
363 Y A -1.3043
364 G A -0.7728
365 F A 0.1589
366 K A -0.9533
367 Y A -0.2334
368 F A 0.2187
369 Y A 0.2469
370 P A -0.4297
371 Q A -0.7118
372 E A -0.6772
373 G A -0.8106
374 P A -0.5665
375 Y A 0.1561
376 E A -1.6508
377 K A -2.0321
378 V A 0.0000
379 N A 0.0000
380 H A -1.0511
381 F A -0.0459
382 V A 0.0934
383 N A -1.1462
384 V A 0.0000
385 Q A -1.7105
386 R A -2.9428
387 N A -2.6843
388 H A 0.0000
389 S A -1.9439
390 E A -2.7900
391 V A -1.3283
392 I A 0.0000
393 R A -1.7672
394 K A -1.7895
395 L A 0.0000
396 G A 0.0000
397 A A 0.0000
398 D A 0.0000
399 S A 0.0000
400 T A 0.0000
401 V A 0.0000
402 L A 0.0000
403 L A 0.0000
404 K A -0.9746
405 N A -1.3512
406 N A -2.1823
407 N A -2.0214
408 A A -1.2330
409 L A 0.0000
410 P A -0.5866
411 L A 0.0000
412 T A -0.7471
413 G A 0.0000
414 K A -2.7195
415 E A -2.3250
416 R A -3.0641
417 K A -1.8638
418 V A 0.0000
419 A A 0.0000
420 I A 0.0000
421 L A 0.0000
422 G A 0.0000
423 E A -0.9521
424 D A 0.0000
425 A A 0.0000
426 G A 0.0000
427 S A -1.0093
428 N A -1.3086
429 S A -1.4303
430 R A -2.3889 mutated: YR430A
431 G A -1.5024
432 A A -0.9881
433 N A -1.2853
434 G A -1.5352
435 C A 0.0000
436 S A -0.6639
437 D A -0.7794
438 R A 0.0000
439 G A -0.2657
440 C A -0.3970
441 D A 0.0000
442 N A -1.0054
443 G A 0.0000
444 T A 0.0000
445 L A 0.0000
446 A A 0.0000
447 M A 0.0000
448 A A 0.0000
449 W A 0.0000
450 G A 0.0000
451 S A -0.1369
452 G A 0.0000
453 T A 0.0000
454 A A 0.0000
455 E A -0.7395
456 F A 0.0000
457 P A 0.1523
458 Y A 0.5019
459 L A 0.0447
460 K A -0.4619 mutated: VK460A
461 T A 0.0000
462 P A 0.0000
463 E A -1.0004
464 Q A -1.3714
465 A A 0.0000
466 I A 0.0000
467 Q A -0.7839
468 A A -0.9266
469 E A -1.0159
470 V A 0.0000
471 L A -0.6826
472 K A -1.9461
473 H A -2.2122
474 K A -2.5370
475 G A -2.1558
476 S A -0.7786
477 V A -0.0317
478 Y A 0.9094
479 A A 0.1182
480 I A -0.1784
481 T A -0.7302
482 D A -1.6007
483 N A 0.0000
484 W A 0.2785
485 A A -0.3155
486 L A -0.4734
487 S A -0.6972
488 Q A -1.4513
489 V A 0.0000
490 E A -2.0527
491 T A -1.6682
492 L A 0.0000
493 A A 0.0000
494 K A -2.9294
495 Q A -2.4506
496 A A -1.7429
497 S A -1.7356
498 V A 0.0000
499 S A 0.0000
500 L A 0.0000
501 V A 0.0000
502 F A 0.0000
503 V A 0.0000
504 N A 0.0000
505 S A 0.0000
506 D A 0.0000
507 A A 0.0000
508 G A 0.0000
509 E A 0.0000
510 G A 0.0000
511 Y A 0.4606
512 I A 0.0799
513 S A -0.4405
514 V A -0.8777
515 D A -2.0535
516 G A -1.4968
517 N A 0.0000
518 E A -0.6999
519 G A 0.0000
520 D A 0.0000
521 R A 0.0000
522 N A -1.9018
523 N A -1.5868
524 L A 0.0000
525 T A -0.5342
526 L A 0.0000
527 W A -0.4834
528 K A -0.7665
529 N A -0.8342
530 G A 0.0000
531 D A -1.6964
532 N A -1.7653
533 L A 0.0000
534 I A 0.0000
535 K A -1.9132
536 A A 0.0000
537 A A 0.0000
538 A A 0.0000
539 N A -2.2322
540 N A -2.2717
541 C A 0.0000
542 N A -2.0540
543 N A -1.1689
544 T A 0.0000
545 I A 0.0000
546 V A 0.0000
547 V A 0.0000
548 I A 0.0000
549 H A 0.0000
550 S A 0.0000
551 V A 0.0000
552 G A 0.0000
553 P A 0.0000
554 V A 0.0000
555 L A -0.8478
556 V A 0.0000
557 D A -2.7791
558 E A -3.1530
559 W A 0.0000
560 Y A -1.6521
561 D A -2.4403
562 H A -1.9930
563 P A -1.4131
564 N A -1.6863
565 V A 0.0000
566 T A -1.4616
567 A A 0.0000
568 I A 0.0000
569 L A 0.0000
570 W A 0.0000
571 A A 0.0000
572 G A 0.0000
573 L A 0.0000
574 P A 0.0000
575 G A 0.0000
576 Q A 0.0000
577 E A 0.0000
578 S A 0.0000
579 G A 0.0000
580 N A -0.7029
581 S A 0.0000
582 L A 0.0000
583 A A 0.0000
584 D A 0.0000
585 V A 0.0000
586 L A 0.0000
587 Y A -0.4603
588 G A -0.7448
589 R A -1.4548
590 V A -0.7790
591 N A -0.2211
592 P A 0.0000
593 G A 0.0000
594 A A 0.0000
595 K A 0.0000
596 S A 0.0000
597 P A 0.0000
598 F A 0.0000
599 T A 0.0000
600 W A 0.0000
601 G A 0.0000
602 K A -1.6947
603 T A -1.2797
604 R A -1.2975
605 E A -1.9192
606 A A -1.4203
607 Y A 0.0000
608 G A -0.4991
609 D A 0.0000
610 Y A 0.6499
611 L A 0.0000
612 V A -0.6759
613 R A -1.3487
614 E A -2.2503
615 L A -1.9328
616 N A -2.1976
617 N A -1.8955
618 G A -1.9770
619 N A -2.2495
620 G A -1.5920
621 A A 0.0000
622 P A 0.0000
623 Q A -1.3991
624 D A 0.0000
625 D A -2.0353
626 F A 0.0000
627 S A -1.0648
628 E A -0.7173
629 G A -0.8668
630 V A 0.0000
631 F A 0.0000
632 I A 0.0000
633 D A 0.0000
634 Y A 0.0000
635 R A 0.0000
636 G A 0.0000
637 F A 0.0000
638 D A 0.0000
639 K A -3.0438
640 R A -2.5229
641 N A -2.5223
642 E A -1.8795
643 T A -0.9845
644 P A 0.0000
645 I A -0.4679
646 Y A 0.0000
647 E A -0.4513
648 F A 0.0000
649 G A 0.0000
650 H A 0.0000
651 G A 0.0833
652 L A 0.3549
653 T A 0.3302 mutated: ST653A
654 Y A -0.0807
655 T A 0.0000
656 T A -0.2773
657 F A -0.7075
658 N A -1.2206
659 Y A 0.0000
660 S A -0.7673
661 G A -0.6726
662 L A -0.7017
663 H A -1.2725
664 I A -0.4262
665 Q A -0.7868
666 V A 0.4845
667 L A -0.2592
668 N A -1.1011
669 A A -1.0039
675 I A 1.5687 mutated: VI675A
676 A A 0.4346
677 T A -0.4233
678 E A -1.7541
679 T A -1.4498
680 G A -1.2186
681 A A -0.6866
682 A A -0.5518
683 P A -0.2832
684 T A -0.2828
685 F A -0.3123
686 G A -0.8980
687 Q A -1.2807
688 V A -0.7566
689 G A -1.4248
690 N A -1.8585
691 A A -1.4461
692 S A -1.7190
693 D A -2.1816
694 Y A 0.0000
695 V A -0.9950
696 Y A -0.8314
697 P A -1.2869
698 E A -1.8500
699 G A -1.3077
700 L A -0.6773
701 T A -0.9060
702 R A -1.4437
703 I A -0.8718
704 S A -0.8424
705 K A -0.6861
706 F A -0.3553
707 I A 0.0000
708 Y A -0.1087
709 P A 0.0000
710 W A -0.2389
711 L A 0.0000
712 N A -1.3758
713 S A -1.4338
714 T A -1.7016
715 D A -2.2501
716 L A -1.7576
717 K A -2.5744
718 A A -1.6366
719 S A -1.4914
720 S A -1.5063
721 G A -1.2575
722 D A -1.3762
723 P A -1.3389
724 R A -2.0172 mutated: YR724A
725 Y A -1.3376
726 G A -0.9712
727 V A -0.5374
728 D A -2.1421
729 T A -1.5492
730 A A -1.6622
731 E A -2.7731
732 H A -2.1018
733 V A -1.3617
734 P A -1.4450
735 E A -2.2326
736 G A -1.1510
737 A A 0.0000
738 T A -0.8263
739 D A -1.1982
740 G A -0.6974
741 S A -0.6307
742 P A -1.0454
743 Q A -1.0663
744 P A -0.9779
745 V A -0.2178
746 L A -0.2294
747 P A -0.0633
748 A A 0.0000
749 G A 0.0000
750 G A -0.0561
751 G A 0.0000
752 S A -0.7494
753 G A 0.0000
754 G A 0.0000
755 N A -0.3802
756 P A -0.5718
757 R A -1.5082
758 L A 0.0000
759 Y A -0.8378
760 D A -1.3953
761 E A -1.6131
762 L A 0.0000
763 I A 0.0000
764 R A -1.1748
765 V A 0.0000
766 S A -1.0943
767 V A 0.0000
768 T A 0.0000
769 V A 0.0000
770 K A -2.3065
771 N A 0.0000
772 T A -1.2832
773 G A -1.1635
774 R A -1.6573
775 V A -0.3003
776 A A -0.8890
777 G A 0.0000
778 D A -0.3895
779 A A 0.0000
780 V A 0.0000
781 P A 0.0000
782 Q A 0.0000
783 L A 0.0000
784 Y A 0.0000
785 V A 0.0000
786 S A -0.8289
787 L A 0.0000
788 G A -0.7432
789 G A -0.8118
790 P A -1.1443
791 N A -2.0158
792 E A -1.6537
793 P A 0.0000
794 K A -2.2417
795 V A -1.1180
796 V A 0.0000
797 L A 0.0000
798 R A -0.2968
799 K A -0.4071
800 F A 0.0000
801 D A -0.8408
802 R A -0.6885
803 L A -0.1555
804 T A -0.8353
805 L A 0.0000
806 K A -2.5862
807 P A -1.9474
808 S A -1.9544
809 E A -2.7872
810 E A -3.3083
811 T A -2.0640
812 K A -2.2087 mutated: VK812A
813 W A 0.0000
814 T A -0.8463
815 T A -0.7135
816 T A -0.7599
817 L A 0.0000
818 T A -1.0036
819 R A -0.9354
820 R A 0.0000
821 D A 0.0000
822 L A 0.0000
823 S A 0.0000
824 N A 0.0000
825 W A 0.0000
826 D A -1.5288
827 R A -2.4289 mutated: VR827A
828 A A -1.1128
829 A A -0.8819
830 Q A -1.2550
831 D A -0.9250
832 W A -0.3634
833 V A 0.0134
834 I A 0.0117
835 T A 0.0058
836 S A -0.1125
837 Y A 0.3392
838 P A -0.3853
839 K A 0.0000
840 K A -1.0396
841 V A 0.0000
842 H A -0.7108
843 V A 0.0000
844 G A 0.0000
845 S A -0.5172
846 S A 0.0000
847 S A 0.0000
848 R A -1.3505
849 Q A -1.4213
850 L A -0.8300
851 P A -0.7736
852 L A -0.5921
853 H A -1.1704
854 A A -0.7119
855 A A -0.6820
856 L A -0.5677
857 P A -0.8887
858 K A -1.6166
859 V A -0.9262
860 Q A -1.4021
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Laboratory of Theory of Biopolymers 2018