Project name: ff1ac3eb72077c3 [mutate: WN804A] [mutate: VT890A]

Status: done

Started: 2026-07-29 14:54:50
Settings
Chain sequence(s) A: PTQCDVPPNSRFDCAPDKAITQEQCEARGCCYIPAKQMGQPWCFFPPSYPSYKLENLSSSEMGYTATLTRTTPTFFPKDILTLRLDVMMETENRLHFTIKDPANRRYEVPLETPSPLYSVEFSEEPFGVIVHRQLDGRVLLNTTVAPLFFADQFLQLSTSLPSQYITGLAEHLSPLMLSTSWTRITLWNRDLAPTPGANLYGSHPFYLALEDGGSAHGVFLLNSNAMDVVLQPSPALSWRSTGGILDVYIFLGPEPKSVVQQYLDVVGYPFMPPYWGLGFHLCRWGYSSTAITRQVVENMTRAHFPLDVQWNDLDYMDSRRDFTFNKDGFRDFPAMVQELHQGGRRYMMIVDPAISSSGPAGSYRPYDEGLRRGVFITNETGQPLIGKVWPGSTAFPDFTNPTALAWWEDMVAEFHDQVPFDGMWIDMNEPSNFIRGSEDGCPNNELENPPYVPGVVGGTLQAATICASSHQFLSTHYNLHNLYGLTEAIASHRALVKARGTRPFVISRSTFAGHGRYAGHWTGDVWSSWEQLASSVPEILQFNLLGVPLVGADVCGFLGNTSEELCVRWTQLGAFYPFMRNHNSLLSLPQEPYSFSEPAQQAMRKALTLRYALLPHLYTLFHQAHVAGETVARPLFLEFPKDSSTWTVDHQLLWGEALLITPVLQAGKAEVTGYFPLGTWYDLQTVPIEPREPAIHSEGQNVTLPAPLDTINVHLRAGYIIPLQGPGLTTTESRQQPMALAVALTKGGEARGELFWDDGESLEVLERGAYTQVIFLARNNTIVNELVRVTSEGAGLQLQKVTVLGVATAPQQVLSNGVPVSNFTYSPDTKVLDICVSLLMGEQFLVSWC
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VT890A
Energy difference between WT (input) and mutated protein (by FoldX) 1.19084 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:02:54)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:02)
Show buried residues

Minimal score value
-3.7977
Maximal score value
2.0749
Average score
-0.4975
Total score value
-422.8912

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
79 P A -0.9538
80 T A -1.1462
81 Q A -1.6464
82 C A 0.0000
83 D A -2.0958
84 V A -1.2089
85 P A -0.9361
86 P A -0.7343
87 N A -1.0798
88 S A -0.5930
89 R A -0.6456
90 F A 0.0000
91 D A -0.3499
92 C A 0.0000
93 A A -0.6193
94 P A -0.6409
95 D A -1.1588
96 K A -1.8036
97 A A -0.7941
98 I A -0.9831
99 T A -1.4750
100 Q A -2.2837
101 E A -3.2221
102 Q A -2.4902
103 C A 0.0000
104 E A -3.0721
105 A A -2.0119
106 R A -1.5699
107 G A -1.2775
108 C A 0.0000
109 C A 0.0000
110 Y A -0.2194
111 I A 0.5155
112 P A -0.1521
113 A A -0.9434
114 K A -2.1456
115 Q A -2.1050
122 M A 0.2832
123 G A -0.3411
124 Q A -0.5491
125 P A 0.0000
126 W A 0.6722
127 C A 0.0000
128 F A 0.0000
129 F A 0.0000
130 P A 0.0000
131 P A -0.6735
132 S A -0.8267
133 Y A 0.0000
134 P A -0.6728
135 S A -0.7449
136 Y A 0.0000
137 K A -2.3237
138 L A 0.0000
139 E A -2.0246
140 N A -1.3175
141 L A -0.2779
142 S A -0.2756
143 S A -0.5203
144 S A -0.7985
145 E A -1.5436
146 M A -0.2991
147 G A 0.0000
148 Y A 0.1705
149 T A -0.1583
150 A A 0.0000
151 T A -1.0187
152 L A 0.0000
153 T A -0.5662
154 R A 0.0000
155 T A -0.1703
156 T A -0.1280
157 P A -0.4391
158 T A -0.3113
159 F A -0.0718
160 F A 0.0000
161 P A -1.1783
162 K A -1.9438
163 D A -0.9690
164 I A -0.2924
165 L A 0.3503
166 T A -0.0969
167 L A 0.0000
168 R A -1.1688
169 L A 0.0000
170 D A 0.0000
171 V A 0.0000
172 M A 0.0059
173 M A -0.4322
174 E A -0.9247
175 T A -1.4023
176 E A -2.2402
177 N A -1.5488
178 R A -1.2141
179 L A 0.0000
180 H A -0.1843
181 F A 0.0000
182 T A 0.0000
183 I A 0.0000
184 K A -1.4203
185 D A 0.0000
186 P A -1.3567
187 A A -1.2406
188 N A -2.3562
189 R A -2.7651
190 R A -1.7424
191 Y A -0.7628
192 E A -0.9129
193 V A 0.0000
194 P A -0.4322
195 L A -0.6605
196 E A -1.7313
197 T A -1.1079
198 P A -0.9788
206 S A -0.8097
207 P A -1.1586
208 L A -0.6123
209 Y A 0.0000
210 S A -0.4434
211 V A -0.7422
212 E A -1.7993
213 F A -1.1312
214 S A -1.7869
215 E A -3.1590
216 E A -3.1785
217 P A -1.9402
218 F A 0.0000
219 G A 0.0000
220 V A 0.0000
221 I A -0.3118
222 V A 0.0000
223 H A -0.6893
224 R A 0.0000
225 Q A -0.6921
226 L A 0.1399
227 D A -1.5123
228 G A -1.1728
229 R A -0.9124
230 V A 0.0227
231 L A 0.0000
232 L A 0.0000
233 N A -0.0558
234 T A 0.0000
235 T A -0.2160
236 V A 0.5727
237 A A 0.0000
238 P A 0.0000
239 L A 0.0000
240 F A 0.0000
241 F A 0.0000
242 A A 0.0000
243 D A -1.1696
244 Q A -0.8563
245 F A 0.0000
246 L A 0.0000
247 Q A 0.0000
248 L A 0.0000
249 S A 0.0000
250 T A 0.0000
251 S A 0.1092
252 L A 0.0000
253 P A -0.3986
254 S A -0.6958
255 Q A -0.8154
256 Y A -0.1959
257 I A 0.0000
258 T A 0.0000
259 G A 0.0000
260 L A 0.0000
261 A A 0.0000
262 E A 0.0000
263 H A -0.2188
264 L A -0.1523
265 S A -0.2318
266 P A -0.3078
267 L A 0.0000
268 M A 0.0316
269 L A -0.0346
270 S A -0.4480
271 T A -0.4740
272 S A -0.5923
273 W A -0.4644
274 T A -0.7941
275 R A -1.6686
276 I A 0.0000
277 T A 0.0000
278 L A 0.0000
279 W A 0.0000
280 N A 0.0000
281 R A -0.2128
282 D A -0.1268
283 L A 0.1307
284 A A 0.0594
285 P A 0.0000
286 T A -0.1695
287 P A -0.4713
288 G A -0.8177
289 A A 0.0000
290 N A 0.0000
291 L A 0.0000
292 Y A 0.0000
293 G A 0.0000
294 S A 0.0000
295 H A 0.0000
296 P A 0.0000
297 F A 0.0000
298 Y A 0.0000
299 L A 0.0000
300 A A 0.0000
301 L A 0.0000
302 E A 0.0000
303 D A -2.3633
304 G A -1.8914
305 G A 0.0000
306 S A -1.3780
307 A A 0.0000
308 H A 0.0000
309 G A 0.0000
310 V A 0.0000
311 F A 0.0000
312 L A 0.0000
313 L A 0.0000
314 N A 0.0000
315 S A 0.0000
316 N A 0.0000
317 A A 0.0000
318 M A 0.0000
319 D A 0.0000
320 V A 0.0000
321 V A 0.0000
322 L A 0.0000
323 Q A 0.0000
324 P A -0.6423
325 S A -0.6773
326 P A -0.4694
327 A A 0.0000
328 L A 0.0000
329 S A 0.0000
330 W A 0.0000
331 R A 0.0000
332 S A 0.0000
333 T A 0.0000
334 G A 0.0000
335 G A 0.0000
336 I A -0.4739
337 L A 0.0000
338 D A 0.0000
339 V A 0.0000
340 Y A 0.0000
341 I A 0.0000
342 F A 0.0000
343 L A 0.0000
344 G A 0.0000
345 P A -0.7365
346 E A -1.8829
347 P A 0.0000
348 K A -1.1875
349 S A -1.0438
350 V A 0.0000
351 V A 0.0000
352 Q A -1.0491
353 Q A 0.0000
354 Y A 0.0000
355 L A 0.0000
356 D A -1.2730
357 V A 0.0000
358 V A 0.0000
359 G A -0.7533
360 Y A -0.2187
361 P A 0.0000
362 F A 0.0000
363 M A -0.0108
364 P A 0.0000
365 P A 0.0000
366 Y A 0.0000
367 W A 0.0000
368 G A 0.0000
369 L A 0.0000
370 G A 0.0000
371 F A 0.0000
372 H A 0.0000
373 L A 0.0000
374 C A 0.0000
375 R A -0.0799
376 W A 0.4362
377 G A 0.3540
378 Y A 0.0000
379 S A -0.3196
380 S A -0.9453
381 T A 0.0000
382 A A -0.0581
383 I A 0.2439
384 T A 0.0000
385 R A -1.2967
386 Q A -1.7168
387 V A 0.0000
388 V A -1.4410
389 E A -2.8929
390 N A -2.1516
391 M A 0.0000
392 T A -1.9787
393 R A -2.6670
394 A A -1.8160
395 H A -1.9069
396 F A 0.0000
397 P A 0.0000
398 L A 0.0000
399 D A 0.0000
400 V A 0.0000
401 Q A 0.0000
402 W A 0.0000
403 N A 0.0000
404 D A 0.0000
405 L A 0.0000
406 D A -0.6426
407 Y A 0.0000
408 M A 0.0000
409 D A -1.7771
410 S A -1.1577
411 R A -1.5258
412 R A -1.0629
413 D A 0.0000
414 F A 0.0000
415 T A -0.9334
416 F A 0.0000
417 N A -2.7004
418 K A -3.7977
419 D A -3.5619
420 G A -2.0769
421 F A 0.0000
422 R A -3.7033
423 D A -2.2800
424 F A 0.0000
425 P A -1.5558
426 A A -1.4383
427 M A 0.0000
428 V A 0.0000
429 Q A -2.4016
430 E A -2.7354
431 L A 0.0000
432 H A -1.9465
433 Q A -2.4070
434 G A -1.8215
435 G A -1.1818
436 R A 0.0000
437 R A -0.8309
438 Y A 0.0000
439 M A 0.0000
440 M A 0.0000
441 I A 0.0000
442 V A 0.0000
443 D A 0.0000
444 P A 0.0000
445 A A 0.0000
446 I A 0.0000
447 S A 0.0000
448 S A -0.1906
449 S A -0.3863
450 G A -0.7222
451 P A -0.6261
452 A A -0.6862
453 G A -1.0127
454 S A -0.9306
455 Y A 0.0000
456 R A -1.3983
457 P A 0.0000
458 Y A -0.6940
459 D A -1.2954
460 E A 0.0000
461 G A 0.0000
462 L A -0.8071
463 R A -1.9654
464 R A -1.5146
465 G A -1.2038
466 V A 0.0000
467 F A 0.0000
468 I A 0.0000
469 T A -1.3706
470 N A -2.2541
471 E A -2.5898
472 T A -1.6723
473 G A -1.9490
474 Q A -1.9636
475 P A -1.0440
476 L A 0.0000
477 I A -0.7920
478 G A 0.0000
479 K A -0.3509
480 V A 0.0000
481 W A 0.0417
482 P A -0.6714
483 G A -0.3045
484 S A -0.5035
485 T A 0.0000
486 A A 0.0000
487 F A 0.0000
488 P A 0.0000
489 D A 0.0000
490 F A 0.0000
491 T A 0.6924
492 N A 0.5584
493 P A 0.0175
494 T A -0.1471
495 A A 0.0000
496 L A -0.1923
497 A A -0.4876
498 W A 0.0000
499 W A 0.0000
500 E A 0.0000
501 D A -1.5207
502 M A 0.0000
503 V A 0.0000
504 A A -1.6600
505 E A -1.8026
506 F A 0.0000
507 H A -1.6973
508 D A -2.5364
509 Q A -1.9179
510 V A 0.0000
511 P A -1.2009
512 F A 0.0000
513 D A 0.0000
514 G A 0.0000
515 M A 0.0000
516 W A 0.0000
517 I A 0.0000
518 D A 0.0000
519 M A 0.0000
520 N A 0.0000
521 E A 0.0000
522 P A 0.0000
523 S A 0.0000
524 N A 0.0000
525 F A 1.1117
526 I A -0.1327
527 R A -1.7250
528 G A 0.0000
529 S A 0.0000
530 E A -2.3311
531 D A -2.6714
532 G A -1.8822
533 C A -1.4884
534 P A -1.6665
535 N A -2.1014
536 N A -2.1729
537 E A -2.6619
538 L A -1.3821
539 E A 0.0000
540 N A -2.1677
541 P A 0.0000
542 P A -0.9163
543 Y A 0.0000
544 V A 0.2755
545 P A 0.0000
546 G A -0.4461
547 V A 0.0000
548 V A 0.0605
549 G A -0.4453
550 G A -0.4127
551 T A -0.5522
552 L A 0.0000
553 Q A 0.0000
554 A A -0.4822
555 A A -0.0306
556 T A 0.0000
557 I A 0.0000
558 C A 0.0000
559 A A 0.0000
560 S A -1.1856
561 S A 0.0000
562 H A -1.0868
563 Q A 0.5627
564 F A 2.0749
565 L A 1.6835
566 S A 0.6716
567 T A 0.0695
568 H A 0.0000
569 Y A 0.0000
570 N A -0.0786
571 L A 0.0000
572 H A 0.0000
573 N A 0.0000
574 L A 0.0000
575 Y A 0.0000
576 G A 0.0000
577 L A 0.2626
578 T A 0.2849
579 E A 0.0000
580 A A 0.0000
581 I A 0.2464
582 A A 0.0000
583 S A 0.0000
584 H A -0.6882
585 R A -1.3826
586 A A 0.0000
587 L A 0.0000
588 V A -1.1107
589 K A -2.2174
590 A A -1.7130
591 R A -1.1748
592 G A -1.0485
593 T A -0.8591
594 R A 0.0000
595 P A 0.0000
596 F A 0.0000
597 V A 0.0000
598 I A 0.0000
599 S A 0.0000
600 R A 0.0000
601 S A 0.0000
602 T A 0.0000
603 F A 0.0000
604 A A 0.0000
605 G A 0.0000
606 H A 0.0000
607 G A 0.0000
608 R A -0.4809
609 Y A -0.1243
610 A A 0.0000
611 G A 0.0000
612 H A 0.0000
613 W A 0.0000
614 T A 0.0000
615 G A 0.0000
616 D A -0.0503
617 V A 0.0000
618 W A 0.0222
619 S A -0.4483
620 S A -0.7600
621 W A -1.0750
622 E A -1.9039
623 Q A -0.8172
624 L A 0.0000
625 A A 0.0000
626 S A -0.6866
627 S A 0.0000
628 V A 0.0000
629 P A 0.0000
630 E A 0.0000
631 I A 0.0000
632 L A 0.0000
633 Q A 0.0000
634 F A 0.0000
635 N A 0.0000
636 L A 0.0000
637 L A 0.0000
638 G A 0.0000
639 V A 0.0000
640 P A 0.0000
641 L A 0.0000
642 V A 0.0000
643 G A 0.0000
644 A A 0.0000
645 D A 0.0000
646 V A 0.0000
647 C A 0.0000
648 G A 0.0000
649 F A 0.0000
650 L A 0.2718
651 G A -0.3090
652 N A -1.0632
653 T A 0.0000
654 S A -1.0493
655 E A -1.3921
656 E A -1.3145
657 L A 0.0000
658 C A 0.0000
659 V A 0.0000
660 R A 0.0000
661 W A 0.0000
662 T A 0.0000
663 Q A 0.0000
664 L A 0.0000
665 G A 0.0000
666 A A 0.0000
667 F A 0.0000
668 Y A 0.0000
669 P A 0.0000
670 F A 0.0000
671 M A 0.0000
672 R A 0.0000
673 N A 0.0000
674 H A 0.0000
675 N A 0.0000
676 S A 0.6793
677 L A 1.4451
678 L A 1.7874
679 S A 0.6949
680 L A 0.5189
681 P A 0.1545
682 Q A 0.0000
683 E A 0.0000
684 P A 0.0000
685 Y A -0.7305
686 S A -0.2690
687 F A -0.7760
688 S A -1.2540
689 E A -2.2773
690 P A -1.8171
691 A A 0.0000
692 Q A -2.0002
693 Q A -2.5603
694 A A 0.0000
695 M A 0.0000
696 R A -1.4180
697 K A -1.9264
698 A A 0.0000
699 L A 0.0000
700 T A -0.6955
701 L A -0.2525
702 R A 0.0000
703 Y A 0.0000
704 A A 0.0000
705 L A 0.0000
706 L A 0.0000
707 P A 0.0000
708 H A 0.0000
709 L A 0.0000
710 Y A 0.0000
711 T A 0.0000
712 L A -0.2367
713 F A 0.0000
714 H A 0.0000
715 Q A -0.1243
716 A A 0.0000
717 H A -0.0005
718 V A 0.6485
719 A A -0.0577
720 G A 0.0000
721 E A -0.4741
722 T A 0.0000
723 V A 0.0000
724 A A 0.0000
725 R A 0.0000
726 P A 0.0000
727 L A 0.0000
728 F A 0.0000
729 L A 0.0000
730 E A -0.8410
731 F A -0.6295
732 P A -1.5944
733 K A -2.4972
734 D A -1.2102
735 S A -1.2814
736 S A -0.8410
737 T A 0.0000
738 W A 0.0000
739 T A -0.0882
740 V A -0.1197
741 D A -0.4338
742 H A -0.6753
743 Q A 0.0000
744 L A 0.0000
745 L A 0.0000
746 W A 0.0000
747 G A 0.0000
748 E A -0.8234
749 A A 0.0000
750 L A 0.0000
751 L A 0.0000
752 I A 0.0000
753 T A 0.0000
754 P A 0.0000
755 V A 0.0000
756 L A 0.0000
757 Q A -1.8866
758 A A -1.0529
759 G A -1.3538
760 K A -1.6922
761 A A -1.3602
762 E A -1.6993
763 V A -0.8236
764 T A -0.6167
765 G A 0.0000
766 Y A 0.0000
767 F A 0.0000
768 P A 0.0000
769 L A 0.3180
770 G A -0.3934
771 T A 0.0000
772 W A 0.0000
773 Y A 0.0000
774 D A 0.0000
775 L A 0.0000
776 Q A -1.0298
777 T A -0.7818
778 V A 0.0000
779 P A -0.4584
780 I A -0.3216
781 E A -1.5869
793 P A -0.8331
794 R A -1.3881
795 E A -1.9226
796 P A -1.5670
797 A A -0.9483
798 I A 0.0000
799 H A -1.3821
800 S A 0.0000
801 E A -1.8193
802 G A -1.1276
803 Q A -1.5980
804 N A -1.7503
805 V A -0.6003
806 T A -0.5451
807 L A 0.0000
808 P A -0.9353
809 A A 0.0000
810 P A -0.8518
811 L A -0.7167
812 D A -1.8249
813 T A 0.0000
814 I A -0.3038
815 N A 0.0000
816 V A 0.0000
817 H A 0.0000
818 L A 0.0000
819 R A -0.2956
820 A A -0.9424
821 G A -1.1407
822 Y A -0.9233
823 I A 0.0000
824 I A 0.0000
825 P A 0.0000
826 L A 0.0000
827 Q A 0.0000
828 G A -0.9863
829 P A -0.9164
830 G A -0.8361
831 L A -0.3372
832 T A 0.0000
833 T A 0.0000
834 T A -1.0736
835 E A -1.8206
836 S A 0.0000
837 R A -1.5245
838 Q A -2.0455
839 Q A -1.5022
840 P A -1.0881
841 M A 0.0000
842 A A -0.3481
843 L A 0.0000
844 A A 0.0000
845 V A 0.0000
846 A A 0.0000
847 L A 0.0000
848 T A -1.6881
849 K A -2.2015
850 G A -2.2181
851 G A -2.4520
852 E A -2.8623
853 A A 0.0000
854 R A -2.1465
855 G A 0.0000
856 E A -1.2101
857 L A 0.0000
858 F A 0.0000
859 W A 0.0000
860 D A 0.0000
861 D A -1.4916
862 G A 0.0000
863 E A -1.3203
864 S A -1.0062
865 L A -1.2805
866 E A -2.7143
867 V A 0.0000
868 L A -1.3736
869 E A -3.0089
870 R A -2.9456
871 G A -1.5491
872 A A -1.2487
873 Y A -0.6452
874 T A 0.0000
875 Q A -0.6260
876 V A 0.0000
877 I A -0.7211
878 F A 0.0000
879 L A -1.0650
880 A A 0.0000
881 R A -3.2529
882 N A -2.7066
883 N A -1.8781
884 T A -0.9759
885 I A 0.0000
886 V A -0.2687
887 N A 0.0000
888 E A -1.6508
889 L A -0.9016
890 T A -0.6272 mutated: VT890A
891 R A -0.7674
892 V A -0.0196
893 T A -0.1334
894 S A -0.4215
895 E A -0.7355
896 G A 0.0000
897 A A -0.5076
898 G A -1.0187
899 L A 0.0000
900 Q A -1.2473
901 L A 0.0000
902 Q A -0.9813
903 K A -0.6176
904 V A 0.0000
905 T A 0.0000
906 V A 0.0000
907 L A 0.0000
908 G A -0.8459
909 V A 0.0000
910 A A -0.7146
911 T A -0.2753
912 A A -0.3782
913 P A -0.4640
914 Q A -1.2302
915 Q A -0.5068
916 V A 0.0000
917 L A 0.7119
918 S A 0.2689
919 N A -0.6780
920 G A 0.0390
921 V A 1.1765
922 P A 0.3360
923 V A 0.1148
924 S A -0.2924
925 N A -0.9580
926 F A -0.0664
927 T A -0.0429
928 Y A -0.3132
929 S A -0.9910
930 P A -1.4005
931 D A -2.3152
932 T A -1.6132
933 K A -1.5595
934 V A 0.0000
935 L A 0.0000
936 D A -0.3772
937 I A 0.0000
938 C A -0.2250
939 V A 0.0000
940 S A -0.4260
941 L A -0.7164
942 L A -0.9111
943 M A 0.0000
944 G A 0.0000
945 E A -2.3724
946 Q A -2.1472
947 F A 0.0000
948 L A 0.3139
949 V A 0.0000
950 S A -0.2268
951 W A 0.0000
952 C A 0.0110
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Laboratory of Theory of Biopolymers 2018