Project name: wDE_wt

Status: done

Started: 2026-04-10 03:58:50
Settings
Chain sequence(s) A: DELAFSPPFYPSPWANGQGEWAEAYQRAVAIVSQMTLDEKVNLTTGTGWELEKCVGQTGGVPRLNIGGMCLQDSPLGIRDSDYNSAFPAGVNVAATWDKNLAYLRGQAMGQEFSDKGIDVQLGPAAGPLGRSPDGGRNWEGFSPDPALTGVLFAETIKGIQDAGVVATAKHYILNEQEHFRQVAEAAGYGFNISDTISSNVDDKTIHEMYLWPFADAVRAGVGAIMCSYNQINNSYGCQNSYTLNKLLKAELGFQGFVMSDWGAHHSGVGSALAGLDMSMPGDITFDSATSFWGTNLTIAVLNGTVPQWRVDDMAVRIMAAYYKVGRDRLYQPPNFSSWTRDEYGFKYFYPQEGPYEKVNHFVNVQRNHSEVIRKLGADSTVLLKNNNALPLTGKERKVAILGEDAGSNSYGANGCSDRGCDNGTLAMAWGSGTAEFPYLVTPEQAIQAEVLKHKGSVYAITDNWALSQVETLAKQASVSLVFVNSDAGEGYISVDGNEGDRNNLTLWKNGDNLIKAAANNCNNTIVVIHSVGPVLVDEWYDHPNVTAILWAGLPGQESGNSLADVLYGRVNPGAKSPFTWGKTREAYGDYLVRELNNGNGAPQDDFSEGVFIDYRGFDKRNETPIYEFGHGLSYTTFNYSGLHIQVLNASSNAQVATETGAAPTFGQVGNASDYVYPEGLTRISKFIYPWLNSTDLKASSGDPYYGVDTAEHVPEGATDGSPQPVLPAGGGSGGNPRLYDELIRVSVTVKNTGRVAGDAVPQLYVSLGGPNEPKVVLRKFDRLTLKPSEETVWTTTLTRRDLSNWDVAAQDWVITSYPKKVHVGSSSRQLPLHAALPKVQ
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:00)
Show buried residues

Minimal score value
-3.2033
Maximal score value
1.7572
Average score
-0.5058
Total score value
-425.3497

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
1 D A -2.3411
2 E A -1.7873
3 L A 0.2656
4 A A 0.3509
5 F A 1.7572
6 S A 0.8843
7 P A 0.3810
8 P A -0.0945
9 F A 0.1654
10 Y A -0.2625
11 P A 0.0000
12 S A 0.0000
13 P A -0.2009
14 W A 0.0000
15 A A 0.0000
16 N A -1.8847
17 G A 0.0000
18 Q A -2.3082
19 G A -1.9614
20 E A -2.1895
21 W A 0.0000
22 A A -2.4139
23 E A -2.9759
24 A A 0.0000
25 Y A -1.9286
26 Q A -2.3417
27 R A -2.1750
28 A A 0.0000
29 V A -0.7795
30 A A -0.7216
31 I A -0.4762
32 V A 0.0000
33 S A -0.7958
34 Q A -1.4002
35 M A 0.0000
36 T A -0.9161
37 L A 0.0000
38 D A -0.4120
39 E A -0.7070
40 K A 0.0000
41 V A 0.0000
42 N A -0.2971
43 L A 0.0000
44 T A 0.0000
45 T A 0.0000
46 G A 0.0000
47 T A 0.0000
48 G A 0.1530
49 W A 0.2396
50 E A 0.0595
51 L A 0.0000
52 E A -0.3424
53 K A -0.5959
54 C A 0.0000
55 V A 0.0000
56 G A 0.0000
57 Q A -0.3283
58 T A 0.0000
59 G A 0.0000
60 G A -0.6923
61 V A 0.0000
62 P A -1.5736
63 R A -2.3545
64 L A -1.4419
65 N A -1.9512
66 I A -1.0983
67 G A -0.8817
68 G A -0.4133
69 M A 0.0000
70 C A 0.0000
71 L A 0.0000
72 Q A 0.0000
73 D A 0.0000
74 S A 0.0000
75 P A 0.0000
76 L A 0.0000
77 G A 0.0000
78 I A 0.0000
79 R A -0.7269
80 D A -1.0347
81 S A 0.0000
82 D A -0.7941
83 Y A -0.0844
84 N A 0.0000
85 S A 0.0000
86 A A 0.0000
87 F A 0.0000
88 P A 0.0000
89 A A 0.0000
90 G A 0.0000
91 V A 0.0000
92 N A 0.0000
93 V A 0.0000
94 A A 0.0000
95 A A 0.0000
96 T A 0.0000
97 W A 0.0000
98 D A -0.9751
99 K A -1.1612
100 N A -1.4107
101 L A 0.0000
102 A A 0.0000
103 Y A -0.6085
104 L A 0.2642
105 R A 0.0000
106 G A 0.0000
107 Q A -0.6772
108 A A 0.0000
109 M A 0.0000
110 G A 0.0000
111 Q A -1.0219
112 E A 0.0000
113 F A 0.0000
114 S A -0.2625
115 D A -0.6301
116 K A 0.0000
117 G A 0.0000
118 I A 0.0000
119 D A 0.0000
120 V A 0.0000
121 Q A 0.0000
122 L A 0.0000
123 G A 0.0000
124 P A 0.0000
125 A A 0.0000
126 A A 0.0000
127 G A 0.0000
128 P A 0.0000
129 L A 0.0000
130 G A -0.1142
131 R A 0.0000
132 S A 0.0000
133 P A -0.4411
134 D A 0.0000
135 G A 0.0000
136 G A 0.0000
137 R A 0.0000
138 N A -0.2001
139 W A 0.0000
140 E A 0.0000
141 G A 0.0000
142 F A 0.0000
143 S A 0.0000
144 P A 0.0000
145 D A 0.0000
146 P A 0.0000
147 A A 0.0000
148 L A 0.0000
149 T A 0.0000
150 G A 0.0000
151 V A 0.1014
152 L A 0.0000
153 F A 0.0000
154 A A -0.6892
155 E A -0.9376
156 T A 0.0000
157 I A 0.0000
158 K A -1.5231
159 G A 0.0000
160 I A 0.0000
161 Q A -1.5027
162 D A -2.2690
163 A A -1.1696
164 G A 0.0000
165 V A 0.0000
166 V A 0.0000
167 A A 0.0000
168 T A 0.0000
169 A A 0.0000
170 K A 0.0000
171 H A 0.0000
172 Y A 0.0000
173 I A 0.0000
174 L A 0.0000
175 N A 0.0000
176 E A 0.0000
177 Q A 0.0000
178 E A 0.0000
179 H A -0.4158
180 F A 0.0000
181 R A 0.0000
182 Q A -0.1257
183 V A -0.0565
184 A A -0.0874
185 E A -0.0225
186 A A 0.0000
187 A A -0.4301
188 G A -0.3725
189 Y A -0.1633
190 G A -0.5495
191 F A -0.7968
192 N A -1.6193
193 I A 0.0000
194 S A -1.0701
195 D A -0.9663
196 T A 0.0000
197 I A 0.0000
198 S A 0.0000
199 S A 0.0000
200 N A -0.7813
201 V A -1.3895
202 D A -2.0766
203 D A -1.3979
204 K A -1.6093
205 T A 0.0000
206 I A 0.0000
207 H A 0.0000
208 E A -0.5403
209 M A 0.0000
210 Y A 0.0000
211 L A 0.0000
212 W A 0.0000
213 P A 0.0000
214 F A 0.0000
215 A A 0.0000
216 D A -0.7862
217 A A 0.0000
218 V A 0.0000
219 R A -1.8907
220 A A 0.0000
221 G A 0.0000
222 V A 0.0000
223 G A 0.0000
224 A A 0.0000
225 I A 0.0000
226 M A 0.0000
227 C A 0.0000
228 S A 0.0000
229 Y A 0.0000
230 N A 0.0000
231 Q A 0.0000
232 I A 0.0000
233 N A 0.1586
234 N A 0.2610
235 S A 0.0005
236 Y A -0.2364
237 G A 0.0000
238 C A 0.0000
239 Q A -0.3589
240 N A 0.0000
241 S A 0.0000
242 Y A 0.1283
243 T A 0.0000
244 L A 0.0000
245 N A 0.0000
246 K A 0.0480
247 L A 0.0000
248 L A 0.0000
249 K A 0.0000
250 A A 0.0329
251 E A 0.0000
252 L A 0.0000
253 G A -0.6365
254 F A 0.0000
255 Q A 0.0000
256 G A 0.0000
257 F A 0.0000
258 V A 0.0000
259 M A 0.0000
260 S A 0.0000
261 D A 0.0000
262 W A 0.2608
263 G A 0.1446
264 A A 0.0000
265 H A 0.0000
266 H A -0.2284
267 S A -0.0313
268 G A 0.1177
269 V A 0.1307
270 G A -0.2530
271 S A 0.0000
272 A A 0.0000
273 L A 0.0000
274 A A 0.0000
275 G A 0.0000
276 L A 0.0000
277 D A 0.0000
278 M A 0.0000
279 S A 0.0000
280 M A 0.0000
281 P A 0.0000
282 G A 0.0000
283 D A 0.0000
284 I A 0.8144
285 T A 0.6020
286 F A 0.8535
287 D A 0.2720
288 S A 0.1710
289 A A -0.0440
290 T A 0.1541
291 S A 0.0000
292 F A 0.3452
293 W A 0.0000
294 G A 0.0000
295 T A -0.1676
296 N A -0.4138
297 L A 0.0000
298 T A 0.0000
299 I A 0.0000
300 A A 0.0000
301 V A 0.0000
302 L A -0.5607
303 N A -1.1795
304 G A -0.7987
305 T A -0.4002
306 V A 0.0000
307 P A -0.4751
308 Q A -0.3969
309 W A 0.0000
310 R A 0.0000
311 V A 0.0000
312 D A 0.0000
313 D A 0.0000
314 M A 0.0000
315 A A 0.0000
316 V A 0.0000
317 R A 0.0000
318 I A 0.0000
319 M A 0.0000
320 A A 0.0000
321 A A 0.0000
322 Y A 0.0000
323 Y A -1.5816
324 K A -1.6843
325 V A 0.0000
326 G A -1.4012
327 R A 0.0000
328 D A -2.6222
329 R A -2.3442
330 L A -0.7731
331 Y A -0.7348
332 Q A -0.8308
333 P A -0.5574
334 P A 0.0000
335 N A -0.3544
336 F A 0.0000
337 S A 0.0000
338 S A 0.0000
339 W A -0.2808
340 T A -0.8862
341 R A -1.7280
342 D A -2.2603
343 E A -1.8809
344 Y A -0.6849
345 G A 0.0000
346 F A 0.0129
347 K A -0.8599
348 Y A -0.2554
349 F A 0.3002
350 Y A 0.4314
351 P A -0.3533
352 Q A -0.7060
353 E A -0.7001
354 G A -0.7461
355 P A -0.6086
356 Y A 0.2372
357 E A -1.4495
358 K A -1.5914
359 V A 0.0000
360 N A 0.0000
361 H A -0.6897
362 F A 0.1233
363 V A 0.1948
364 N A -1.1194
365 V A 0.0000
366 Q A -1.7002
367 R A -2.9446
368 N A -2.7234
369 H A 0.0000
370 S A -2.0607
371 E A -2.9872
372 V A 0.0000
373 I A 0.0000
374 R A -2.0849
375 K A -2.0610
376 L A 0.0000
377 G A 0.0000
378 A A 0.0000
379 D A 0.0000
380 S A 0.0000
381 T A 0.0000
382 V A 0.0000
383 L A 0.0000
384 L A 0.0000
385 K A -0.9778
386 N A -1.3777
387 N A -2.1794
388 N A -2.0436
389 A A -1.2239
390 L A 0.0000
391 P A -0.7210
392 L A 0.0000
393 T A -0.8530
394 G A -1.7644
395 K A -2.8596
396 E A -2.4905
397 R A -3.2033
398 K A -1.9042
399 V A 0.0000
400 A A 0.0000
401 I A 0.0000
402 L A 0.0000
403 G A 0.0000
404 E A -0.8860
405 D A 0.0000
406 A A 0.0000
407 G A 0.0000
408 S A -0.4226
409 N A -0.2612
410 S A 0.1063
411 Y A 0.7573
412 G A 0.0265
413 A A -0.1651
414 N A -0.6328
415 G A -0.3512
416 C A -0.2770
417 S A -0.5939
418 D A -0.6370
419 R A 0.0000
420 G A -0.2023
421 C A -0.4202
422 D A -0.5454
423 N A -0.4460
424 G A 0.0000
425 T A 0.0000
426 L A 0.0000
427 A A 0.0000
428 M A 0.0000
429 A A 0.0000
430 W A 0.0000
431 G A 0.0000
432 S A -0.0911
433 G A 0.0000
434 T A 0.0000
435 A A 0.0000
436 E A -0.8151
437 F A 0.0000
438 P A 0.0989
439 Y A 0.6573
440 L A 0.3395
441 V A 0.1170
442 T A 0.0000
443 P A 0.0000
444 E A -0.7956
445 Q A -1.2383
446 A A 0.0000
447 I A 0.0000
448 Q A -0.3217
449 A A -0.4604
450 E A 0.0000
451 V A 0.0000
452 L A -0.3613
453 K A -1.9032
454 H A -2.5005
455 K A -2.6900
456 G A -2.2860
457 S A -0.7822
458 V A 0.2750
459 Y A 1.2616
460 A A 0.3381
461 I A -0.1080
462 T A -0.5870
463 D A -1.3239
464 N A 0.0000
465 W A 0.4280
466 A A -0.2118
467 L A -0.3406
468 S A -0.7259
469 Q A -1.4531
470 V A 0.0000
471 E A -2.1405
472 T A -1.7105
473 L A 0.0000
474 A A 0.0000
475 K A -2.9130
476 Q A -2.4020
477 A A -1.6769
478 S A -1.7752
479 V A 0.0000
480 S A 0.0000
481 L A 0.0000
482 V A 0.0000
483 F A 0.0000
484 V A 0.0000
485 N A 0.0000
486 S A 0.0000
487 D A 0.0000
488 A A 0.0000
489 G A 0.0000
490 E A 0.0000
491 G A 0.0000
492 Y A 0.6183
493 I A 0.1566
494 S A -0.4383
495 V A -0.9459
496 D A -2.1088
497 G A -1.5412
498 N A 0.0000
499 E A -0.7150
500 G A 0.0000
501 D A 0.0000
502 R A 0.0000
503 N A -2.1841
504 N A -1.8369
505 L A 0.0000
506 T A -0.6185
507 L A 0.0000
508 W A -0.5460
509 K A -0.6793
510 N A -0.6839
511 G A 0.0000
512 D A -1.2343
513 N A -0.9875
514 L A 0.0000
515 I A 0.0000
516 K A -1.6370
517 A A 0.0000
518 A A 0.0000
519 A A 0.0000
520 N A -2.2281
521 N A -2.2567
522 C A 0.0000
523 N A -2.0911
524 N A -1.3172
525 T A 0.0000
526 I A 0.0000
527 V A 0.0000
528 V A 0.0000
529 I A 0.0000
530 H A 0.0000
531 S A 0.0000
532 V A 0.0000
533 G A 0.0000
534 P A 0.0000
535 V A 0.0000
536 L A -0.8297
537 V A 0.0000
538 D A -2.2122
539 E A -2.7305
540 W A 0.0000
541 Y A -1.3919
542 D A -2.3466
543 H A -1.9588
544 P A -1.4631
545 N A -1.7242
546 V A 0.0000
547 T A -1.5131
548 A A 0.0000
549 I A 0.0000
550 L A 0.0000
551 W A 0.0000
552 A A 0.0000
553 G A 0.0000
554 L A 0.0000
555 P A 0.0000
556 G A 0.0000
557 Q A 0.0000
558 E A 0.0000
559 S A 0.0000
560 G A 0.0000
561 N A -0.7305
562 S A 0.0000
563 L A 0.0000
564 A A 0.0000
565 D A -1.2112
566 V A 0.0000
567 L A 0.0000
568 Y A 0.0000
569 G A -1.0236
570 R A -1.9437
571 V A -1.0219
572 N A -0.3359
573 P A 0.0000
574 G A 0.0000
575 A A 0.0000
576 K A 0.0000
577 S A 0.0000
578 P A 0.0000
579 F A 0.0000
580 T A 0.0000
581 W A 0.0000
582 G A 0.0000
583 K A -2.0811
584 T A -1.4132
585 R A -1.9062
586 E A -2.6137
587 A A 0.0000
588 Y A 0.0000
589 G A -1.6575
590 D A -2.2537
591 Y A -1.2781
592 L A 0.0000
593 V A -1.1988
594 R A -1.5974
595 E A -2.2804
596 L A -1.9150
597 N A -2.2587
598 N A -1.8060
599 G A -2.0403
600 N A -2.2921
601 G A -1.6313
602 A A 0.0000
603 P A 0.0000
604 Q A -0.8599
605 D A 0.0000
606 D A -2.0955
607 F A 0.0000
608 S A -1.0509
609 E A -0.4730
610 G A -0.9037
611 V A -0.2296
612 F A -0.4221
613 I A 0.0000
614 D A 0.0000
615 Y A 0.0000
616 R A 0.0000
617 G A 0.0000
618 F A 0.0000
619 D A -2.2959
620 K A -3.1226
621 R A -2.3632
622 N A -2.5623
623 E A -2.1105
624 T A -1.0516
625 P A 0.0000
626 I A -0.5089
627 Y A 0.0000
628 E A -0.4687
629 F A 0.0000
630 G A 0.0000
631 H A -0.3749
632 G A 0.0175
633 L A 0.2910
634 S A 0.2883
635 Y A -0.0922
636 T A 0.0000
637 T A -0.3468
638 F A -0.7326
639 N A -1.5422
640 Y A -0.6548
641 S A -0.5598
642 G A -0.3484
643 L A -0.3055
644 H A -1.1713
645 I A -0.3690
646 Q A -0.6413
647 V A -0.0139
648 L A -0.3805
649 N A -1.2034
650 A A -1.3646
651 S A -1.2711
652 S A -1.7024
653 N A -1.8304
654 A A -1.4731
655 Q A -1.5734
656 V A -0.8327
657 A A -0.7196
658 T A -0.9838
659 E A -1.9724
660 T A -1.4256
661 G A -1.2186
662 A A -0.6904
663 A A -0.5595
664 P A -0.2925
665 T A -0.2350
666 F A -0.3213
667 G A -0.9535
668 Q A -1.5698
669 V A -1.0256
670 G A -1.7228
671 N A -2.1518
672 A A -1.4976
673 S A -1.5935
674 D A -2.2001
675 Y A 0.0000
676 V A -0.8226
677 Y A -0.7082
678 P A -1.1903
679 E A -1.8046
680 G A -1.2975
681 L A -0.6745
682 T A -0.9478
683 R A -1.5489
684 I A -0.9458
685 S A -0.8170
686 K A -0.6210
687 F A -0.2942
688 I A 0.0000
689 Y A -0.0890
690 P A 0.0000
691 W A -0.1726
692 L A 0.0000
693 N A -1.3199
694 S A -1.2361
695 T A -1.6743
696 D A -2.3195
697 L A -1.8039
698 K A -2.3976
699 A A -1.7626
700 S A 0.0000
701 S A -1.3596
702 G A -1.1832
703 D A -1.1561
704 P A -0.2590
705 Y A 0.7977
706 Y A -0.0351
707 G A -0.3548
708 V A 0.0959
709 D A -1.8750
710 T A -1.6399
711 A A -1.8031
712 E A -2.7675
713 H A -2.1327
714 V A -1.4325
715 P A -1.4197
716 E A -2.2918
717 G A -1.3549
718 A A 0.0000
719 T A -0.9044
720 D A -1.3016
721 G A -0.7482
722 S A -0.8604
723 P A -1.0721
724 Q A -1.0687
725 P A -0.9820
726 V A -0.3367
727 L A -0.1413
728 P A -0.1334
729 A A 0.0000
730 G A 0.0000
731 G A -0.7412
732 G A -1.0269
733 S A -1.2241
734 G A 0.0000
735 G A 0.0000
736 N A 0.0000
737 P A -1.2595
738 R A -2.0024
739 L A 0.0000
740 Y A -0.9220
741 D A -1.5768
742 E A -1.9866
743 L A 0.0000
744 I A 0.0000
745 R A -0.9600
746 V A 0.0000
747 S A 0.0000
748 V A 0.0000
749 T A -0.2481
750 V A 0.0000
751 K A -1.9766
752 N A 0.0000
753 T A -1.3588
754 G A -1.1951
755 R A -1.6632
756 V A -0.2928
757 A A -0.8347
758 G A 0.0000
759 D A -0.3121
760 A A 0.0000
761 V A 0.0000
762 P A 0.0000
763 Q A 0.0000
764 L A 0.0000
765 Y A 0.0000
766 V A 0.0000
767 S A -0.9694
768 L A 0.0000
769 G A -0.8467
770 G A -0.9280
771 P A -1.2052
772 N A -2.0672
773 E A -1.8166
774 P A 0.0000
775 K A -2.5295
776 V A 0.0000
777 V A 0.0000
778 L A 0.0000
779 R A 0.0000
780 K A -0.3645
781 F A 0.0000
782 D A -0.8141
783 R A -0.6642
784 L A -0.0935
785 T A -0.7619
786 L A 0.0000
787 K A -2.5837
788 P A -1.9311
789 S A -1.8865
790 E A -2.8231
791 E A -2.6202
792 T A -0.3775
793 V A 1.2558
794 W A 0.0000
795 T A 0.1833
796 T A 0.0000
797 T A -0.7429
798 L A 0.0000
799 T A -1.1055
800 R A -0.9661
801 R A 0.0000
802 D A 0.0000
803 L A 0.0000
804 S A 0.0000
805 N A 0.0000
806 W A 0.0000
807 D A -0.2517
808 V A 0.1288
809 A A 0.2491
810 A A 0.0402
811 Q A -0.2547
812 D A -0.1895
813 W A 0.0352
814 V A 0.3938
815 I A 0.1945
816 T A 0.0573
817 S A -0.1452
818 Y A 0.2265
819 P A -0.4640
820 K A 0.0000
821 K A -1.3318
822 V A 0.0000
823 H A -0.8364
824 V A 0.0000
825 G A 0.0000
826 S A -0.5693
827 S A 0.0000
828 S A 0.0000
829 R A -1.2651
830 Q A -1.4437
831 L A -0.7982
832 P A -0.8377
833 L A -0.6085
834 H A -1.1704
835 A A -0.7155
836 A A -0.7307
837 L A -0.6850
838 P A -0.8448
839 K A -1.7047
840 V A -1.1472
841 Q A -1.4159
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Laboratory of Theory of Biopolymers 2018