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

Status: done

Started: 2026-04-03 11:25:57
Settings
Chain sequence(s) A: STSTTPTYPSPWANGQGEWAEAYQRAVAIVSQMTLDEKVNLTTGTGWELEKCVGQTGGVPRLNIGGMCLQDSPLGIRDSDYNSAFPAGVNVAATWDKNLAYLRGQAMGQEFSDKGIDVQLGPAAGPLGRSPDGGRNWEGFSPDPALTGVLFAETIKGIQDAGVVATAKHYILNEQEHFRQVAEAAGYGFNISDTISSNVDDKTIHEMYLWPFADAVRAGVGAIMCSYNQINNSYGCQNSYTLNKLLKAELGFQGFVMSDWGAHHSGVGSALAGLDMSMPGDITFDSATSFWGTNLTIAVLNGTVPQWRVDDMAVRIMAAYYKVGRDRLYQPPNFSSWTRDEYGFKYFYPQEGPYEKVNHFVNVQRNHSEVIRKLGADSTVLLKNNNALPLTGKERKVAILGEDAGSNSYGANGCSDRGCDNGTLAMAWGSGTAEFPYLVTPEQAIQAEVLKHKGSVYAITDNWALSQVETLAKQASVSLVFVNSDAGEGYISVDGNEGDRNNLTLWKNGDNLIKAAANNCNNTIVVIHSVGPVLVDEWYDHPNVTAILWAGLPGQESGNSLADVLYGRVNPGAKSPFTWGKTREAYGDYLVRELNNGNGAPQDDFSEGVFIDYRGFDKRNETPIYEFGHGLSYTTFNYSGLHIQVLNAVATETGAAPTFGQVGNASDYVYPEGLTRISKFIYPWLNSTDLKASSGDPYYGVDTAEHVPEGATDGSPQPVLPAGGGSGGNPRLYDELIRVSVTVKNTGRVAGDAVPQLYVSLGGPNEPKVVLRKFDRLTLKPSEETVWTTTLTRRDLSNWDVAAQDWVITSYPKKVHVGSSSRQLPLHAALPKVQ
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues TF28A,TP26A
Energy difference between WT (input) and mutated protein (by FoldX) -3.51756 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                                                       (00:03:45)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:04:34)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:28)
Show buried residues

Minimal score value
-3.1616
Maximal score value
1.3034
Average score
-0.4786
Total score value
-399.1843

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 -0.5186
23 T A -0.6603
24 S A -0.5506
25 T A -0.3919
26 P A -0.3045 mutated: TP26A
27 P A -0.4433
28 F A 0.0315 mutated: TF28A
29 Y A -0.2844
30 P A 0.0000
31 S A 0.0000
32 P A -0.2116
33 W A 0.0000
34 A A 0.0000
35 N A -1.6461
36 G A -1.5901
37 Q A -1.3545
38 G A -1.5122
39 E A -1.6798
40 W A 0.0000
41 A A -2.0494
42 E A -2.8351
43 A A 0.0000
44 Y A -1.7964
45 Q A -2.3463
46 R A -2.1178
47 A A 0.0000
48 V A -0.5905
49 A A -0.6935
50 I A -0.4669
51 V A 0.0000
52 S A -0.7960
53 Q A -1.1980
54 M A 0.0000
55 T A -0.8420
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 0.2435
69 E A 0.0751
70 L A 0.0000
71 E A -0.2115
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 -0.6007
99 D A -0.8185
100 S A 0.0000
101 D A -0.5119
102 Y A 0.0577
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 -0.9567
118 K A -1.1701
119 N A -1.4538
120 L A 0.0000
121 A A 0.0000
122 Y A -0.7349
123 L A 0.1195
124 R A 0.0000
125 G A 0.0000
126 Q A -0.8323
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 -0.1129
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 -0.5302
174 E A -0.8986
175 T A 0.0000
176 I A 0.0000
177 K A -1.6629
178 G A 0.0000
179 I A 0.0000
180 Q A -1.4843
181 D A -2.2876
182 A A -1.1652
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 -0.3582
199 F A 0.0000
200 R A 0.0000
201 Q A -0.0611
202 V A -0.0346
203 A A -0.1342
204 E A -0.2423
205 A A 0.0000
206 A A -0.4773
207 G A -0.4448
208 Y A -0.2530
209 G A -0.5930
210 F A -0.8738
211 N A -1.6622
212 I A 0.0000
213 S A -1.0704
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 -0.8701
224 T A 0.0000
225 I A 0.0000
226 H A 0.0000
227 E A -0.3429
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 -0.8517
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 -0.8973
253 N A -0.7097
254 S A -0.5040
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 0.0571
262 T A 0.0000
263 L A 0.0000
264 N A 0.0000
265 K A -0.0025
266 L A 0.0000
267 L A 0.0000
268 K A 0.0000
269 A A 0.0473
270 E A 0.0000
271 L A 0.0000
272 G A -0.4505
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 0.6724
304 T A 0.4111
305 F A 0.5203
306 D A -0.1797
307 S A -0.0762
308 A A -0.1640
309 T A -0.0479
310 S A 0.0000
311 F A 0.3148
312 W A 0.0000
313 G A 0.0000
314 T A -0.1431
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 -0.3767
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 -1.4007
344 V A -0.9009
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 -0.2282
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 0.1691
366 K A -0.9488
367 Y A -0.2288
368 F A 0.2216
369 Y A 0.2453
370 P A -0.4264
371 Q A -0.7028
372 E A -0.6689
373 G A -0.8077
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 -1.3166
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 -0.9726
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 -2.7195
415 E A -2.3249
416 R A -3.0640
417 K A -1.8635
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 -0.9135
424 D A 0.0000
425 A A 0.0000
426 G A 0.0000
427 S A -0.4419
428 N A -0.2665
429 S A 0.1031
430 Y A 0.7160
431 G A -0.0503
432 A A -0.2486
433 N A -0.7827
434 G A -0.4390
435 C A -0.3397
436 S A -0.6895
437 D A -0.7924
438 R A 0.0000
439 G A -0.2518
440 C A -0.3587
441 D A 0.0000
442 N A -0.3644
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 -0.7769
456 F A 0.0000
457 P A 0.1132
458 Y A 0.5676
459 L A 0.2799
460 V A 0.0845
461 T A 0.0000
462 P A 0.0000
463 E A -0.9711
464 Q A -1.3705
465 A A 0.0000
466 I A 0.0000
467 Q A -0.8310
468 A A -0.9708
469 E A -1.0466
470 V A 0.0000
471 L A -0.6924
472 K A -1.9503
473 H A -2.2150
474 K A -2.5403
475 G A -2.1591
476 S A -0.7815
477 V A -0.0318
478 Y A 0.9103
479 A A 0.1034
480 I A -0.1776
481 T A -0.7279
482 D A -1.6014
483 N A 0.0000
484 W A 0.2774
485 A A -0.3160
486 L A -0.4737
487 S A -0.6973
488 Q A -1.4516
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 -2.4506
496 A A -1.7427
497 S A -1.7355
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 0.0802
513 S A -0.4391
514 V A -0.8749
515 D A -2.0521
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 -1.5869
524 L A 0.0000
525 T A -0.5348
526 L A 0.0000
527 W A -0.4858
528 K A -0.7513
529 N A -0.8371
530 G A 0.0000
531 D A -1.6990
532 N A -1.7662
533 L A 0.0000
534 I A 0.0000
535 K A -1.9134
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 -0.8537
556 V A 0.0000
557 D A -2.7963
558 E A -3.1616
559 W A 0.0000
560 Y A -1.6591
561 D A -2.4443
562 H A -1.9956
563 P A -1.4135
564 N A -1.6866
565 V A 0.0000
566 T A -1.4619
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 -0.6716
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 -1.7006
603 T A -1.2846
604 R A -1.3077
605 E A -1.9300
606 A A -1.4175
607 Y A 0.0000
608 G A -0.5179
609 D A 0.0000
610 Y A 0.5844
611 L A 0.0000
612 V A -0.6972
613 R A -1.3592
614 E A -2.3325
615 L A -2.1242
616 N A -2.5199
617 N A -2.4344
618 G A -2.2927
619 N A -2.4251
620 G A -1.8026
621 A A 0.0000
622 P A 0.0000
623 Q A -1.4128
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 -3.0247
640 R A -2.5093
641 N A -2.5087
642 E A -1.8589
643 T A -0.9757
644 P A 0.0000
645 I A -0.4676
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 -0.2678
657 F A -0.6848
658 N A -1.2091
659 Y A 0.0000
660 S A -0.3733
661 G A -0.2207
662 L A -0.3265
663 H A -1.1294
664 I A -0.1537
665 Q A -0.3016
666 V A 0.7258
667 L A -0.0078
668 N A -1.0254
669 A A -1.0170
675 V A 1.3034
676 A A 0.3239
677 T A -0.4750
678 E A -1.7755
679 T A -1.4457
680 G A -1.2179
681 A A -0.6858
682 A A -0.5510
683 P A -0.2825
684 T A -0.2826
685 F A -0.3124
686 G A -0.8980
687 Q A -1.2806
688 V A -0.7565
689 G A -1.4248
690 N A -1.8585
691 A A -1.4461
692 S A -1.7193
693 D A -2.1818
694 Y A 0.0000
695 V A -0.9934
696 Y A -0.8324
697 P A -1.2871
698 E A -1.8505
699 G A -1.3070
700 L A -0.6755
701 T A -0.9030
702 R A -1.4364
703 I A -0.8664
704 S A -0.8389
705 K A -0.7121
706 F A -0.3562
707 I A 0.0000
708 Y A -0.1133
709 P A 0.0000
710 W A -0.2419
711 L A 0.0000
712 N A -1.3693
713 S A -1.4287
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 -1.1536
737 A A 0.0000
738 T A -0.8260
739 D A -1.1981
740 G A -0.6971
741 S A -0.6306
742 P A -1.0428
743 Q A -1.0607
744 P A -0.9695
745 V A -0.2336
746 L A -0.2190
747 P A -0.0970
748 A A 0.0000
749 G A 0.0000
750 G A -0.1379
751 G A 0.0000
752 S A -0.7493
753 G A 0.0000
754 G A 0.0000
755 N A -0.4946
756 P A -0.7125
757 R A -1.7380
758 L A 0.0000
759 Y A -0.9190
760 D A -1.4698
761 E A -1.6094
762 L A 0.0000
763 I A 0.0000
764 R A -0.7112
765 V A 0.0000
766 S A 0.0000
767 V A 0.0000
768 T A -0.1682
769 V A 0.0000
770 K A -1.8364
771 N A 0.0000
772 T A -1.2726
773 G A -1.1597
774 R A -1.6566
775 V A -0.3052
776 A A -0.8953
777 G A 0.0000
778 D A -0.4082
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 -0.7905
787 L A 0.0000
788 G A -0.6424
789 G A -0.7355
790 P A -1.1121
791 N A -2.0084
792 E A -1.6436
793 P A 0.0000
794 K A -2.2338
795 V A -1.1114
796 V A 0.0000
797 L A 0.0000
798 R A -0.2978
799 K A -0.4105
800 F A 0.0000
801 D A -0.8433
802 R A -0.6926
803 L A -0.1605
804 T A -0.8425
805 L A 0.0000
806 K A -2.5884
807 P A -1.9435
808 S A -1.9506
809 E A -2.7844
810 E A -2.5608
811 T A -0.3790
812 V A 1.2688
813 W A 0.0000
814 T A 0.1502
815 T A -0.2552
816 T A -0.5819
817 L A 0.0000
818 T A -1.0182
819 R A -1.0049
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 0.0014
827 V A 0.6750
828 A A 0.4147
829 A A 0.1110
830 Q A -0.0823
831 D A -0.2500
832 W A 0.0606
833 V A 0.3383
834 I A 0.0349
835 T A 0.0677
836 S A -0.0095
837 Y A 0.5590
838 P A -0.2729
839 K A 0.0000
840 K A -0.9882
841 V A 0.0000
842 H A -0.7042
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 -0.8360
851 P A -0.7772
852 L A -0.5906
853 H A -1.1543
854 A A -0.7015
855 A A -0.6694
856 L A -0.5232
857 P A -0.8537
858 K A -1.6013
859 V A -0.9267
860 Q A -1.4075
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Laboratory of Theory of Biopolymers 2018