Project name: b4b66a26c208d14 [mutate: LS22A, AT23A, FS24A, ST25A, PT26A, FT28A] [mutate: TF28A, TP26A] [mutate: YE478A, VR675A, VD812A]

Status: done

Started: 2026-04-03 11:45:59
Settings
Chain sequence(s) A: STSTPPFYPSPWANGQGEWAEAYQRAVAIVSQMTLDEKVNLTTGTGWELEKCVGQTGGVPRLNIGGMCLQDSPLGIRDSDYNSAFPAGVNVAATWDKNLAYLRGQAMGQEFSDKGIDVQLGPAAGPLGRSPDGGRNWEGFSPDPALTGVLFAETIKGIQDAGVVATAKHYILNEQEHFRQVAEAAGYGFNISDTISSNVDDKTIHEMYLWPFADAVRAGVGAIMCSYNQINNSYGCQNSYTLNKLLKAELGFQGFVMSDWGAHHSGVGSALAGLDMSMPGDITFDSATSFWGTNLTIAVLNGTVPQWRVDDMAVRIMAAYYKVGRDRLYQPPNFSSWTRDEYGFKYFYPQEGPYEKVNHFVNVQRNHSEVIRKLGADSTVLLKNNNALPLTGKERKVAILGEDAGSNSYGANGCSDRGCDNGTLAMAWGSGTAEFPYLVTPEQAIQAEVLKHKGSVYAITDNWALSQVETLAKQASVSLVFVNSDAGEGYISVDGNEGDRNNLTLWKNGDNLIKAAANNCNNTIVVIHSVGPVLVDEWYDHPNVTAILWAGLPGQESGNSLADVLYGRVNPGAKSPFTWGKTREAYGDYLVRELNNGNGAPQDDFSEGVFIDYRGFDKRNETPIYEFGHGLSYTTFNYSGLHIQVLNAVATETGAAPTFGQVGNASDYVYPEGLTRISKFIYPWLNSTDLKASSGDPYYGVDTAEHVPEGATDGSPQPVLPAGGGSGGNPRLYDELIRVSVTVKNTGRVAGDAVPQLYVSLGGPNEPKVVLRKFDRLTLKPSEETVWTTTLTRRDLSNWDVAAQDWVITSYPKKVHVGSSSRQLPLHAALPKVQ
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VR675A,YE478A,VD812A
Energy difference between WT (input) and mutated protein (by FoldX) -0.189515 kcal/mol
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                                                       (00:02:45)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:08)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:00)
Show buried residues

Minimal score value
-3.3282
Maximal score value
0.7201
Average score
-0.5127
Total score value
-427.6281

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 S A -0.5185
23 T A -0.6607
24 S A -0.5514
25 T A -0.3935
26 P A -0.3079
27 P A -0.4449
28 F A 0.0307
29 Y A -0.2844
30 P A 0.0000
31 S A 0.0000
32 P A -0.2119
33 W A 0.0000
34 A A 0.0000
35 N A -1.6462
36 G A -1.5901
37 Q A -1.3549
38 G A -1.5122
39 E A -1.6798
40 W A 0.0000
41 A A -2.0454
42 E A -2.8274
43 A A 0.0000
44 Y A -1.7864
45 Q A -2.3313
46 R A -2.0872
47 A A 0.0000
48 V A -0.5807
49 A A -0.6828
50 I A -0.4590
51 V A 0.0000
52 S A -0.7925
53 Q A -1.1978
54 M A 0.0000
55 T A -0.8418
56 L A 0.0000
57 D A -0.4230
58 E A -0.7494
59 K A 0.0000
60 V A 0.0000
61 N A -0.3455
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 0.2417
69 E A 0.0725
70 L A 0.0000
71 E A -0.2126
72 K A -0.4382
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 -0.3265
79 G A 0.0000
80 V A 0.0000
81 P A -1.6463
82 R A -2.2798
83 L A -1.5199
84 N A -1.9095
85 I A 0.0000
86 G A -1.0181
87 G A -0.6023
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 -0.6042
99 D A -0.8221
100 S A 0.0000
101 D A -0.5137
102 Y A 0.0565
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 -0.9569
118 K A -1.1696
119 N A -1.4529
120 L A 0.0000
121 A A 0.0000
122 Y A -0.7293
123 L A 0.1250
124 R A 0.0000
125 G A 0.0000
126 Q A -0.8282
127 A A 0.0000
128 M A 0.0000
129 G A 0.0000
130 Q A -1.0935
131 E A 0.0000
132 F A 0.0000
133 S A -0.3973
134 D A -0.8787
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 -0.1169
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 0.1211
171 L A 0.0000
172 F A 0.0000
173 A A -0.5260
174 E A -0.8925
175 T A 0.0000
176 I A 0.0000
177 K A -1.6462
178 G A 0.0000
179 I A 0.0000
180 Q A -1.4788
181 D A -2.2827
182 A A -1.1628
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 -0.3587
199 F A 0.0000
200 R A 0.0000
201 Q A -0.0611
202 V A -0.0353
203 A A -0.1348
204 E A -0.2430
205 A A 0.0000
206 A A -0.4791
207 G A -0.4457
208 Y A -0.2544
209 G A -0.5954
210 F A -0.8777
211 N A -1.6638
212 I A 0.0000
213 S A -1.0709
214 D A -1.0108
215 T A 0.0000
216 I A 0.0000
217 S A 0.0000
218 S A 0.0000
219 N A 0.0000
220 V A -1.2310
221 D A -1.7914
222 D A -0.9872
223 K A -0.8704
224 T A 0.0000
225 I A 0.0000
226 H A 0.0000
227 E A -0.3431
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 -0.4605
236 A A 0.0000
237 V A 0.0000
238 R A -1.1219
239 A A -0.8479
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 -0.8978
253 N A -0.7097
254 S A -0.5044
255 Y A 0.0000
256 G A 0.0000
257 C A 0.0000
258 Q A -0.3569
259 N A 0.0000
260 S A 0.0000
261 Y A 0.0563
262 T A 0.0000
263 L A 0.0000
264 N A 0.0000
265 K A -0.0021
266 L A 0.0000
267 L A 0.0000
268 K A 0.0000
269 A A 0.0482
270 E A 0.0000
271 L A 0.0000
272 G A -0.4434
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 0.2462
282 G A 0.1108
283 A A 0.0000
284 H A 0.0000
285 H A -0.2123
286 S A 0.0012
287 G A 0.1768
288 V A 0.2547
289 G A -0.1457
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 I A 0.6722
304 T A 0.4106
305 F A 0.5193
306 D A -0.1828
307 S A -0.0768
308 A A -0.1631
309 T A -0.0477
310 S A 0.0000
311 F A 0.3148
312 W A 0.0000
313 G A 0.0000
314 T A -0.1433
315 N A -0.3250
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 -0.3815
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 -0.3765
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 -1.3969
344 V A -0.8992
345 G A 0.0000
346 R A 0.0000
347 D A -1.3208
348 R A -1.6645
349 L A -0.3446
350 Y A -0.7264
351 Q A -1.4201
352 P A -0.8990
353 P A 0.0000
354 N A -0.6640
355 F A 0.0000
356 S A 0.0000
357 S A 0.0000
358 W A -0.2292
359 T A -0.9507
360 R A -1.8608
361 D A -2.6726
362 E A -2.6264
363 Y A -1.3101
364 G A -0.7708
365 F A 0.1683
366 K A -0.9495
367 Y A -0.2304
368 F A 0.2184
369 Y A 0.2385
370 P A -0.4293
371 Q A -0.7046
372 E A -0.6697
373 G A -0.8084
374 P A -0.5640
375 Y A 0.1592
376 E A -1.6514
377 K A -2.0340
378 V A 0.0000
379 N A 0.0000
380 H A -1.0521
381 F A -0.0467
382 V A 0.0934
383 N A -1.1472
384 V A 0.0000
385 Q A -1.7147
386 R A -2.9462
387 N A -2.6844
388 H A 0.0000
389 S A -1.9345
390 E A -2.7792
391 V A -1.3159
392 I A 0.0000
393 R A -1.7608
394 K A -1.7872
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 -0.9722
405 N A -1.3502
406 N A -2.1823
407 N A -2.0213
408 A A -1.2330
409 L A 0.0000
410 P A -0.5816
411 L A 0.0000
412 T A -0.7471
413 G A 0.0000
414 K A -2.7516
415 E A -2.3912
416 R A -3.1788
417 K A -2.5187
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 -0.9246
424 D A 0.0000
425 A A 0.0000
426 G A 0.0000
427 S A -0.4553
428 N A -0.2648
429 S A 0.1033
430 Y A 0.7169
431 G A -0.0483
432 A A -0.2464
433 N A -0.7823
434 G A -0.4391
435 C A -0.3407
436 S A -0.6944
437 D A -0.8038
438 R A 0.0000
439 G A -0.2547
440 C A -0.3595
441 D A 0.0000
442 N A -0.3676
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 -0.1396
452 G A 0.0000
453 T A 0.0000
454 A A 0.0000
455 E A -0.7858
456 F A 0.0000
457 P A 0.1123
458 Y A 0.5691
459 L A 0.2742
460 V A 0.0627
461 T A 0.0000
462 P A 0.0000
463 E A -1.4547
464 Q A -1.4756
465 A A 0.0000
466 I A 0.0000
467 Q A -1.4264
468 A A -0.9908
469 E A -1.0537
470 V A 0.0000
471 L A -0.6889
472 K A -1.9531
473 H A -2.2212
474 K A -2.5645
475 G A -2.2210
476 S A -1.4458
477 V A -1.4219
478 E A -1.9471 mutated: YE478A
479 A A -1.3048
480 I A -0.8754
481 T A -1.0456
482 D A -1.6149
483 N A 0.0000
484 W A 0.2727
485 A A -0.3241
486 L A -0.4792
487 S A -0.6973
488 Q A -1.4599
489 V A 0.0000
490 E A -2.0528
491 T A -1.6682
492 L A 0.0000
493 A A 0.0000
494 K A -2.9294
495 Q A -2.4988
496 A A -2.1223
497 S A -1.8125
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 0.4607
512 I A 0.0789
513 S A -0.4389
514 V A -0.8745
515 D A -2.0519
516 G A -1.4955
517 N A 0.0000
518 E A -0.6989
519 G A 0.0000
520 D A 0.0000
521 R A 0.0000
522 N A -1.9020
523 N A -1.5871
524 L A 0.0000
525 T A -0.5351
526 L A 0.0000
527 W A -0.4858
528 K A -0.7519
529 N A -0.8371
530 G A 0.0000
531 D A -1.7034
532 N A -1.7662
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 -0.8665
556 V A 0.0000
557 D A -2.8366
558 E A -3.1804
559 W A 0.0000
560 Y A -1.6682
561 D A -2.4504
562 H A -1.9993
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 -0.6860
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 -0.4498
588 G A -0.7267
589 R A -1.4178
590 V A -0.7660
591 N A -0.2202
592 P A 0.0000
593 G A 0.0000
594 A A 0.0000
595 K A -0.1218
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 -1.7160
603 T A -1.2949
604 R A -1.3138
605 E A -1.9358
606 A A -1.4179
607 Y A 0.0000
608 G A -0.5269
609 D A 0.0000
610 Y A 0.5555
611 L A 0.0000
612 V A -0.7034
613 R A -1.3621
614 E A -2.3307
615 L A -2.1200
616 N A -2.5174
617 N A -2.4329
618 G A -2.2913
619 N A -2.4247
620 G A -1.8018
621 A A 0.0000
622 P A 0.0000
623 Q A -1.4120
624 D A 0.0000
625 D A -2.0860
626 F A 0.0000
627 S A -1.1570
628 E A -0.7182
629 G A -1.0398
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 -3.0316
640 R A -2.5113
641 N A -2.5085
642 E A -1.8549
643 T A -0.9735
644 P A 0.0000
645 I A -0.4747
646 Y A 0.0000
647 E A -0.4713
648 F A 0.0000
649 G A 0.0000
650 H A 0.0000
651 G A 0.0194
652 L A 0.3374
653 S A 0.2962
654 Y A -0.0914
655 T A 0.0000
656 T A -0.2680
657 F A -0.6854
658 N A -1.2096
659 Y A 0.0000
660 S A -0.7737
661 G A -0.6702
662 L A -0.7045
663 H A -1.1338
664 I A -0.1628
665 Q A -0.3120
666 V A 0.7201
667 L A -0.0133
668 N A -1.0255
669 A A -0.9222
675 R A -2.2073 mutated: VR675A
676 A A -1.4178
677 T A -1.3314
678 E A -2.2063
679 T A -1.4464
680 G A -1.2184
681 A A -0.6860
682 A A -0.5509
683 P A -0.2818
684 T A -0.2820
685 F A -0.3117
686 G A -0.8969
687 Q A -1.2801
688 V A -0.7563
689 G A -1.4248
690 N A -1.8585
691 A A -1.4461
692 S A -1.7196
693 D A -2.1821
694 Y A 0.0000
695 V A -0.9944
696 Y A -0.8354
697 P A -1.2888
698 E A -1.8510
699 G A -1.3082
700 L A -0.6781
701 T A -0.9069
702 R A -1.4444
703 I A -0.8694
704 S A -0.8403
705 K A -0.7137
706 F A -0.3582
707 I A 0.0000
708 Y A -0.1146
709 P A 0.0000
710 W A -0.2426
711 L A 0.0000
712 N A -1.3699
713 S A -1.4290
714 T A -1.6977
715 D A -2.2445
716 L A -1.8164
717 K A -2.3376
718 A A -1.7250
719 S A 0.0000
720 S A -1.3360
721 G A -1.1271
722 D A -0.9788
723 P A -0.2608
724 Y A 0.6302
725 Y A -0.2902
726 G A -0.5922
727 V A -0.2810
728 D A -2.0443
729 T A -1.3733
730 A A -1.7617
731 E A -2.8648
732 H A -2.1972
733 V A -1.3611
734 P A -1.4460
735 E A -2.2343
736 G A -1.1537
737 A A 0.0000
738 T A -0.8261
739 D A -1.1982
740 G A -0.6972
741 S A -0.6312
742 P A -1.0426
743 Q A -1.0597
744 P A -0.9663
745 V A -0.6842
746 L A -0.2040
747 P A -0.4427
748 A A 0.0000
749 G A 0.0000
750 G A -0.9820
751 G A 0.0000
752 S A -0.7397
753 G A 0.0000
754 G A 0.0000
755 N A -0.8338
756 P A -0.9403
757 R A -1.4363
758 L A 0.0000
759 Y A -0.6745
760 D A -1.2342
761 E A -1.5249
762 L A 0.0000
763 I A 0.0000
764 R A -0.7407
765 V A 0.0000
766 S A 0.0000
767 V A 0.0000
768 T A -1.6475
769 V A 0.0000
770 K A -2.3153
771 N A 0.0000
772 T A -1.2729
773 G A -1.1595
774 R A -1.6562
775 V A -0.3048
776 A A -0.8950
777 G A 0.0000
778 D A -0.4087
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 -0.7882
787 L A 0.0000
788 G A -0.6391
789 G A -0.7377
790 P A -1.1134
791 N A -2.0105
792 E A -1.6455
793 P A 0.0000
794 K A -2.2355
795 V A -1.1113
796 V A 0.0000
797 L A 0.0000
798 R A -0.2978
799 K A -0.4109
800 F A 0.0000
801 D A -0.8440
802 R A -0.6933
803 L A -0.1620
804 T A -0.8431
805 L A 0.0000
806 K A -2.5882
807 P A -1.9428
808 S A -1.9507
809 E A -2.7847
810 E A -3.3282
811 T A -2.1120
812 D A -2.2939 mutated: VD812A
813 W A 0.0000
814 T A -0.7990
815 T A -0.6373
816 T A -0.5983
817 L A 0.0000
818 T A -0.9376
819 R A -0.8831
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 0.0007
827 V A 0.6747
828 A A 0.4147
829 A A 0.1115
830 Q A -0.0808
831 D A -0.2432
832 W A 0.0603
833 V A 0.3330
834 I A 0.0299
835 T A 0.0689
836 S A -0.0068
837 Y A 0.5650
838 P A -0.2690
839 K A 0.0000
840 K A -0.9815
841 V A 0.0000
842 H A -0.7015
843 V A 0.0000
844 G A 0.0000
845 S A -0.5355
846 S A 0.0000
847 S A 0.0000
848 R A -1.3583
849 Q A -1.4378
850 L A -0.8352
851 P A -0.7762
852 L A -0.5884
853 H A -1.1485
854 A A -0.6978
855 A A -0.6665
856 L A -0.5211
857 P A -0.8531
858 K A -1.6006
859 V A -0.9304
860 Q A -1.4133
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Laboratory of Theory of Biopolymers 2018