Project name: ff1ac3eb72077c3 [mutate: WN804A]

Status: done

Started: 2026-07-28 13:49:25
Settings
Chain sequence(s) A: PTQCDVPPNSRFDCAPDKAITQEQCEARGCCYIPAKQMGQPWCFFPPSYPSYKLENLSSSEMGYTATLTRTTPTFFPKDILTLRLDVMMETENRLHFTIKDPANRRYEVPLETPSPLYSVEFSEEPFGVIVHRQLDGRVLLNTTVAPLFFADQFLQLSTSLPSQYITGLAEHLSPLMLSTSWTRITLWNRDLAPTPGANLYGSHPFYLALEDGGSAHGVFLLNSNAMDVVLQPSPALSWRSTGGILDVYIFLGPEPKSVVQQYLDVVGYPFMPPYWGLGFHLCRWGYSSTAITRQVVENMTRAHFPLDVQWNDLDYMDSRRDFTFNKDGFRDFPAMVQELHQGGRRYMMIVDPAISSSGPAGSYRPYDEGLRRGVFITNETGQPLIGKVWPGSTAFPDFTNPTALAWWEDMVAEFHDQVPFDGMWIDMNEPSNFIRGSEDGCPNNELENPPYVPGVVGGTLQAATICASSHQFLSTHYNLHNLYGLTEAIASHRALVKARGTRPFVISRSTFAGHGRYAGHWTGDVWSSWEQLASSVPEILQFNLLGVPLVGADVCGFLGNTSEELCVRWTQLGAFYPFMRNHNSLLSLPQEPYSFSEPAQQAMRKALTLRYALLPHLYTLFHQAHVAGETVARPLFLEFPKDSSTWTVDHQLLWGEALLITPVLQAGKAEVTGYFPLGTWYDLQTVPIEPREPAIHSEGQWVTLPAPLDTINVHLRAGYIIPLQGPGLTTTESRQQPMALAVALTKGGEARGELFWDDGESLEVLERGAYTQVIFLARNNTIVNELVRVTSEGAGLQLQKVTVLGVATAPQQVLSNGVPVSNFTYSPDTKVLDICVSLLMGEQFLVSWC
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues WN804A
Energy difference between WT (input) and mutated protein (by FoldX) 2.27124 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]                                                (00:00:01)
[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                                                       (00:05:23)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:05:41)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:10:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:10)
Show buried residues

Minimal score value
-3.7972
Maximal score value
2.0747
Average score
-0.4914
Total score value
-417.7233

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 -0.9303
80 T A -1.1238
81 Q A -1.6128
82 C A -1.2461
83 D A -2.0614
84 V A -1.1860
85 P A -0.9249
86 P A -0.7309
87 N A -1.0720
88 S A -0.5899
89 R A -0.6352
90 F A 0.0000
91 D A -0.3432
92 C A 0.0000
93 A A -0.6160
94 P A -0.6351
95 D A -1.1543
96 K A -1.7956
97 A A -0.7915
98 I A -0.9845
99 T A -1.4781
100 Q A -2.2860
101 E A -3.2258
102 Q A -2.4976
103 C A 0.0000
104 E A -3.0742
105 A A -2.0138
106 R A -1.5705
107 G A -1.2777
108 C A 0.0000
109 C A 0.0000
110 Y A -0.2072
111 I A 0.5296
112 P A -0.1502
113 A A -0.9426
114 K A -2.1450
115 Q A -2.1050
122 M A 0.2978
123 G A -0.3325
124 Q A -0.5433
125 P A 0.0000
126 W A 0.6744
127 C A 0.0000
128 F A 0.0000
129 F A 0.0000
130 P A 0.0000
131 P A -0.6648
132 S A -0.8192
133 Y A 0.0000
134 P A -0.6720
135 S A -0.7438
136 Y A 0.0000
137 K A -2.3194
138 L A 0.0000
139 E A -2.0233
140 N A -1.3179
141 L A -0.2784
142 S A -0.2764
143 S A -0.5215
144 S A -0.8001
145 E A -1.5464
146 M A -0.3045
147 G A 0.0000
148 Y A 0.1690
149 T A -0.1586
150 A A 0.0000
151 T A -1.0166
152 L A 0.0000
153 T A -0.5600
154 R A 0.0000
155 T A -0.1664
156 T A -0.1256
157 P A -0.4375
158 T A -0.3113
159 F A -0.0742
160 F A 0.0000
161 P A -1.1823
162 K A -1.9449
163 D A -0.9678
164 I A -0.2872
165 L A 0.3633
166 T A -0.0891
167 L A 0.0000
168 R A -1.1644
169 L A 0.0000
170 D A 0.0000
171 V A 0.0000
172 M A 0.0052
173 M A -0.4321
174 E A -0.9223
175 T A -1.4004
176 E A -2.2395
177 N A -1.5493
178 R A -1.2127
179 L A 0.0000
180 H A -0.1831
181 F A 0.0000
182 T A 0.0000
183 I A 0.0000
184 K A -1.4183
185 D A 0.0000
186 P A -1.3543
187 A A -1.2395
188 N A -2.3559
189 R A -2.7654
190 R A -1.7435
191 Y A -0.7647
192 E A -0.9170
193 V A 0.0000
194 P A -0.4333
195 L A -0.6611
196 E A -1.7313
197 T A -1.1079
198 P A -0.9788
206 S A -0.8094
207 P A -1.1575
208 L A -0.6105
209 Y A 0.0000
210 S A -0.4429
211 V A -0.7422
212 E A -1.7993
213 F A -1.1312
214 S A -1.7863
215 E A -3.1577
216 E A -3.1768
217 P A -1.9410
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 -0.6889
224 R A 0.0000
225 Q A -0.6913
226 L A 0.1404
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 -0.0596
234 T A 0.0000
235 T A -0.2234
236 V A 0.5576
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 -1.1732
244 Q A -0.8586
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 0.1058
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 -0.2208
264 L A -0.1412
265 S A -0.2336
266 P A -0.3096
267 L A 0.0000
268 M A 0.0316
269 L A -0.0346
270 S A -0.4470
271 T A -0.4729
272 S A -0.5888
273 W A -0.4580
274 T A -0.7872
275 R A -1.6569
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 -0.2055
282 D A -0.1089
283 L A 0.1398
284 A A 0.0673
285 P A 0.0000
286 T A -0.1548
287 P A -0.4727
288 G A -0.8168
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 -2.3654
304 G A -1.8960
305 G A 0.0000
306 S A -1.3690
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 -0.6397
325 S A -0.6740
326 P A -0.4676
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 -0.4743
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 -0.7219
346 E A -1.8536
347 P A 0.0000
348 K A -1.1752
349 S A -1.0323
350 V A 0.0000
351 V A 0.0000
352 Q A -1.0446
353 Q A 0.0000
354 Y A 0.0000
355 L A 0.0000
356 D A -1.2729
357 V A 0.0000
358 V A 0.0000
359 G A -0.7532
360 Y A -0.2183
361 P A 0.0000
362 F A 0.0000
363 M A -0.0112
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 -0.0789
376 W A 0.4379
377 G A 0.3559
378 Y A 0.0000
379 S A -0.3194
380 S A -0.9453
381 T A 0.0000
382 A A -0.0581
383 I A 0.2440
384 T A 0.0000
385 R A -1.2966
386 Q A -1.7167
387 V A 0.0000
388 V A -1.4403
389 E A -2.8928
390 N A -2.1523
391 M A 0.0000
392 T A -1.9788
393 R A -2.6672
394 A A -1.8162
395 H A -1.9068
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 -0.6414
407 Y A 0.0000
408 M A 0.0000
409 D A -1.7714
410 S A -1.1547
411 R A -1.5233
412 R A -1.0597
413 D A 0.0000
414 F A 0.0000
415 T A -0.9264
416 F A 0.0000
417 N A -2.6987
418 K A -3.7972
419 D A -3.5616
420 G A -2.0772
421 F A 0.0000
422 R A -3.7035
423 D A -2.2801
424 F A 0.0000
425 P A -1.5560
426 A A -1.4383
427 M A 0.0000
428 V A 0.0000
429 Q A -2.4017
430 E A -2.7356
431 L A 0.0000
432 H A -1.9469
433 Q A -2.4072
434 G A -1.8224
435 G A -1.1836
436 R A 0.0000
437 R A -0.8323
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 -0.1868
449 S A -0.3869
450 G A -0.7163
451 P A -0.6245
452 A A -0.6775
453 G A -0.9985
454 S A -0.9166
455 Y A 0.0000
456 R A -1.3428
457 P A 0.0000
458 Y A -0.6702
459 D A -1.2584
460 E A 0.0000
461 G A 0.0000
462 L A -0.7754
463 R A -1.9547
464 R A -1.5144
465 G A -1.1994
466 V A 0.0000
467 F A 0.0000
468 I A 0.0000
469 T A -1.3697
470 N A -2.2519
471 E A -2.5887
472 T A -1.6716
473 G A -1.9483
474 Q A -1.9601
475 P A -1.0394
476 L A 0.0000
477 I A -0.7857
478 G A 0.0000
479 K A -0.3389
480 V A 0.0000
481 W A 0.0455
482 P A -0.6702
483 G A -0.3016
484 S A -0.5002
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 0.6923
492 N A 0.5583
493 P A 0.0175
494 T A -0.1491
495 A A 0.0000
496 L A -0.1932
497 A A -0.4893
498 W A 0.0000
499 W A 0.0000
500 E A 0.0000
501 D A -1.5209
502 M A 0.0000
503 V A 0.0000
504 A A -1.6621
505 E A -1.8031
506 F A 0.0000
507 H A -1.7003
508 D A -2.5382
509 Q A -1.9184
510 V A 0.0000
511 P A -1.2031
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 1.1394
526 I A -0.1167
527 R A -1.7159
528 G A 0.0000
529 S A 0.0000
530 E A -2.3075
531 D A -2.6606
532 G A -1.8752
533 C A -1.4845
534 P A -1.6668
535 N A -2.1032
536 N A -2.1769
537 E A -2.6640
538 L A -1.3835
539 E A 0.0000
540 N A -2.1689
541 P A 0.0000
542 P A -0.9163
543 Y A 0.0000
544 V A 0.2761
545 P A 0.0000
546 G A -0.4415
547 V A 0.0000
548 V A 0.0628
549 G A -0.4450
550 G A -0.4122
551 T A -0.5521
552 L A 0.0000
553 Q A 0.0000
554 A A -0.4777
555 A A -0.0204
556 T A 0.0000
557 I A 0.0000
558 C A 0.0000
559 A A 0.0000
560 S A -1.1858
561 S A 0.0000
562 H A -1.0866
563 Q A 0.5623
564 F A 2.0747
565 L A 1.6829
566 S A 0.6710
567 T A 0.0695
568 H A 0.0000
569 Y A 0.0000
570 N A -0.0792
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 0.2627
578 T A 0.2851
579 E A 0.0000
580 A A 0.0000
581 I A 0.2451
582 A A 0.0000
583 S A 0.0000
584 H A -0.6911
585 R A -1.3889
586 A A 0.0000
587 L A 0.0000
588 V A -1.1156
589 K A -2.2219
590 A A -1.7189
591 R A -1.1847
592 G A -1.0533
593 T A -0.8625
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 -0.4805
609 Y A -0.1242
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 -0.0408
617 V A 0.0000
618 W A 0.0752
619 S A -0.4116
620 S A -0.7166
621 W A -1.0333
622 E A -1.8450
623 Q A 0.0000
624 L A 0.0000
625 A A 0.0000
626 S A -0.6427
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 0.2821
651 G A -0.2995
652 N A -1.0583
653 T A 0.0000
654 S A -1.0240
655 E A -1.3535
656 E A -1.2390
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 0.6840
677 L A 1.4491
678 L A 1.7898
679 S A 0.6969
680 L A 0.5201
681 P A 0.1549
682 Q A 0.0000
683 E A 0.0000
684 P A 0.0000
685 Y A -0.7315
686 S A -0.2697
687 F A -0.7684
688 S A -1.2545
689 E A -2.2779
690 P A -1.8182
691 A A 0.0000
692 Q A -2.0011
693 Q A -2.5600
694 A A 0.0000
695 M A 0.0000
696 R A -1.4154
697 K A -1.9250
698 A A 0.0000
699 L A 0.0000
700 T A -0.6956
701 L A -0.2530
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 -0.2334
713 F A 0.0000
714 H A 0.0000
715 Q A -0.1250
716 A A 0.0000
717 H A -0.0004
718 V A 0.6484
719 A A -0.0572
720 G A 0.0000
721 E A -0.4708
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 -0.8366
731 F A -0.6317
732 P A -1.5935
733 K A -2.4986
734 D A -1.2162
735 S A -1.2862
736 S A -0.8469
737 T A 0.0000
738 W A 0.0000
739 T A -0.0903
740 V A -0.1231
741 D A -0.4383
742 H A -0.6845
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 -0.8083
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 -1.8923
758 A A -1.0479
759 G A -1.3477
760 K A -1.6977
761 A A -1.3639
762 E A -1.7013
763 V A -0.8249
764 T A -0.6176
765 G A 0.0000
766 Y A 0.0000
767 F A 0.0000
768 P A 0.0000
769 L A 0.3164
770 G A -0.3944
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 -1.0305
777 T A -0.7814
778 V A 0.0000
779 P A -0.4612
780 I A -0.3269
781 E A -1.5894
793 P A -0.8330
794 R A -1.3880
795 E A -1.9226
796 P A -1.5655
797 A A -0.9477
798 I A 0.0000
799 H A -1.3821
800 S A 0.0000
801 E A -1.8193
802 G A -1.1287
803 Q A -1.5987
804 N A -1.7509 mutated: WN804A
805 V A -0.6003
806 T A -0.5450
807 L A 0.0000
808 P A -0.9357
809 A A 0.0000
810 P A -0.8554
811 L A -0.7106
812 D A -1.8288
813 T A 0.0000
814 I A -0.3051
815 N A 0.0000
816 V A 0.0000
817 H A 0.0000
818 L A 0.0000
819 R A -0.2971
820 A A -0.9405
821 G A -1.1254
822 Y A -0.9035
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 -0.9886
829 P A -0.9203
830 G A -0.8398
831 L A -0.3404
832 T A 0.0000
833 T A 0.0000
834 T A -1.0771
835 E A -1.8275
836 S A 0.0000
837 R A -1.5281
838 Q A -2.0471
839 Q A -1.5036
840 P A -1.0892
841 M A 0.0000
842 A A -0.3520
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 -1.6809
849 K A -2.1975
850 G A -2.2119
851 G A -2.4416
852 E A -2.8264
853 A A 0.0000
854 R A -2.1272
855 G A 0.0000
856 E A -1.0868
857 L A 0.0000
858 F A 0.0000
859 W A 0.0000
860 D A 0.0000
861 D A -1.5176
862 G A 0.0000
863 E A -1.3307
864 S A -1.0124
865 L A -1.2866
866 E A -2.7240
867 V A 0.0000
868 L A -1.3856
869 E A -3.0269
870 R A -2.9827
871 G A -1.5638
872 A A -1.2625
873 Y A -0.6373
874 T A 0.0000
875 Q A -0.1237
876 V A 0.0000
877 I A -0.5253
878 F A 0.0000
879 L A -1.0056
880 A A 0.0000
881 R A -3.2172
882 N A -2.7024
883 N A -1.8751
884 T A -0.9451
885 I A 0.0000
886 V A -0.2182
887 N A 0.0000
888 E A -1.3641
889 L A -0.2679
890 V A 0.8186
891 R A -0.0324
892 V A 0.3214
893 T A -0.1224
894 S A -0.4274
895 E A -0.7475
896 G A 0.0000
897 A A -0.5098
898 G A -1.0196
899 L A 0.0000
900 Q A -1.2481
901 L A 0.0000
902 Q A -0.9861
903 K A -0.6269
904 V A 0.0000
905 T A 0.0000
906 V A 0.0000
907 L A 0.0000
908 G A -0.8428
909 V A 0.0000
910 A A -0.7119
911 T A -0.2736
912 A A -0.3766
913 P A -0.4638
914 Q A -1.2302
915 Q A -0.5068
916 V A 0.0000
917 L A 0.7119
918 S A 0.2683
919 N A -0.6709
920 G A 0.0390
921 V A 1.1765
922 P A 0.3360
923 V A 0.1137
924 S A -0.2935
925 N A -0.9596
926 F A -0.0684
927 T A -0.0431
928 Y A -0.3105
929 S A -0.9879
930 P A -1.3972
931 D A -2.3124
932 T A -1.6087
933 K A -1.5503
934 V A 0.0000
935 L A 0.0000
936 D A -0.3785
937 I A 0.0000
938 C A -0.2326
939 V A 0.0000
940 S A -0.4282
941 L A -0.7179
942 L A -0.9111
943 M A 0.0000
944 G A 0.0000
945 E A -2.3925
946 Q A -2.1600
947 F A 0.0000
948 L A 0.3475
949 V A 0.0000
950 S A -0.2177
951 W A 0.0000
952 C A 0.0110
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Laboratory of Theory of Biopolymers 2018