Project name: S01

Status: done

Started: 2026-05-14 03:50:29
Settings
Chain sequence(s) A: MIEELRQQLLDDPRSWRAFLRHLVASQRDSWLHTDLQRACADFREQPPEGYPEDIGWLADFVAHTQEAIFRDPWMVFAWRLRPGVWEYVRIHVEQLAVEELSTDEYLQAKEGLVGLGAEGEAVLTVDFEDFRPVSRRLRDESTIGDGLTHLNRHLAGRIWTDLAAGRSQILEFLGLHRLDNQNLMLSNGNTDFDSLRQTVQYLGTLPRETPWAEFREDMRRRGFEPGWGNTAGRVRETMRLLMDLLDSPSPAALESFLDRIPMISNVLIVSIHGWFAQDKVLGRPDTGGQVVYILDQARALEREMRNRLRQQGVDVEPRILIATRLIPESDGTTCDQRLEPVHGAENVQILRVPFRYEDGRIHPHWISRFKVWPYLERYASDLEREVKAELGSRPDLIIGNYSDGNLVATLLSEKLGVTQCNIAHALEKSKYLYSDLHWPDHEQDHHFACQFTADLIAMNAADIIVTSTYQEIAGNDREIGQYEGHQDYTLPGLYRVENGIDVFDSKFNIVSPGADARTYFSYARTEERFSSLWPEIESLLFGREPGPDIRGVLEDRQKPLILSMARMDRIKNLSGLAELYGRSSRLRSLANLVIIGGHVDVGNSMDAEEREEIRRMHEIMDHYQLDGQLRWVGSQLDKTVAGELYRVVADGRGVFVQPALFEAFGLTVIEAMSSGLPVFATRFGGPLEIIEDGVSGFHIDPNDPEATAEKLADFLEAARERPHYWEEISDAALARVSERYTWERYAERLMTIARVFGFWRFVLSRESQVMERYLQMFRHLQWRPLAHAVPME
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]                                                (00:00:00)
[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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:24:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:24:25)
Show buried residues

Minimal score value
-4.4874
Maximal score value
1.5975
Average score
-0.9148
Total score value
-725.4061

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 M A -0.6530
2 I A -1.8822
3 E A -3.0523
4 E A -2.7003
5 L A 0.0000
6 R A -3.2630
7 Q A -2.9756
8 Q A -2.0989
9 L A 0.0000
10 L A -0.6757
11 D A -2.0319
12 D A -1.4136
13 P A -1.5685
14 R A -1.9346
15 S A 0.0000
16 W A 0.0000
17 R A -2.0729
18 A A -1.3875
19 F A 0.0000
20 L A 0.0000
21 R A -1.7292
22 H A -1.2724
23 L A 0.0000
24 V A -1.3922
25 A A -0.9307
26 S A -1.4677
27 Q A -2.1882
28 R A -2.7317
29 D A -2.8348
30 S A 0.0000
31 W A 0.0000
32 L A -0.0061
33 H A -0.7776
34 T A -0.9701
35 D A -1.3559
36 L A 0.0000
37 Q A -1.8737
38 R A -2.9757
39 A A -2.1942
40 C A 0.0000
41 A A -2.9787
42 D A -3.9338
43 F A 0.0000
44 R A -4.4874
45 E A -4.1466
46 Q A -3.4676
47 P A -2.9180
48 P A -2.0029
49 E A -2.2160
50 G A -1.6839
51 Y A -1.6155
52 P A -2.2157
53 E A -3.2626
54 D A -2.9437
55 I A 0.0000
56 G A -1.4159
57 W A -0.8806
58 L A 0.0000
59 A A -1.4216
60 D A -1.8072
61 F A 0.0000
62 V A 0.0000
63 A A -1.1735
64 H A -1.3047
65 T A 0.0000
66 Q A 0.0000
67 E A 0.0000
68 A A 0.0000
69 I A 0.0000
70 F A -1.8002
71 R A -2.4556
72 D A -2.5417
73 P A -1.8943
74 W A -1.5230
75 M A 0.0000
76 V A 0.0000
77 F A 0.0000
78 A A 0.0000
79 W A 0.0000
80 R A 0.0000
81 L A -0.2246
82 R A -1.1487
83 P A 0.0000
84 G A 0.0000
85 V A 0.4836
86 W A 0.2452
87 E A -0.2412
88 Y A 0.0000
89 V A 0.0000
90 R A -1.3356
91 I A 0.0000
92 H A -1.5869
93 V A 0.0000
94 E A -2.3762
95 Q A -1.9835
96 L A 0.0000
97 A A -0.9146
98 V A -1.4844
99 E A -1.8924
100 E A -2.3977
101 L A -1.6180
102 S A -1.3166
103 T A -1.1536
104 D A -1.4156
105 E A -2.0802
106 Y A 0.0000
107 L A 0.0000
108 Q A -1.6824
109 A A -1.1334
110 K A -0.9506
111 E A 0.0000
112 G A -0.9353
113 L A -0.4081
114 V A 0.2287
115 G A -0.2445
116 L A 0.3864
117 G A -1.0127
118 A A -1.5740
119 E A -2.6842
120 G A -2.1987
121 E A -2.4284
122 A A -0.8380
123 V A 0.2116
124 L A 0.9763
125 T A 0.2891
126 V A 0.0000
127 D A -1.3654
128 F A 0.0000
129 E A -2.0658
130 D A -1.9430
131 F A -0.8041
132 R A 0.0000
133 P A 0.0261
134 V A 1.2656
135 S A 0.5916
136 R A 0.0000
137 R A -0.4131
138 L A 0.0000
139 R A -2.7374
140 D A -2.6290
141 E A -1.7057
142 S A -1.2069
143 T A -1.2473
144 I A 0.0000
145 G A 0.0000
146 D A -0.6131
147 G A 0.0000
148 L A 0.0000
149 T A -0.7211
150 H A -1.0101
151 L A 0.0000
152 N A 0.0000
153 R A -1.8290
154 H A -1.3385
155 L A 0.0000
156 A A 0.0000
157 G A -1.3306
158 R A -2.0908
159 I A 0.0000
160 W A -0.2130
161 T A -0.7392
162 D A -1.3489
163 L A -0.7615
164 A A -0.3601
165 A A -0.7230
166 G A 0.0000
167 R A -1.4534
168 S A -1.4444
169 Q A -1.1115
170 I A 0.0000
171 L A -1.3661
172 E A -1.8489
173 F A 0.0000
174 L A 0.0000
175 G A -0.9996
176 L A 0.2777
177 H A -0.8422
178 R A -2.7000
179 L A 0.0000
180 D A -3.5756
181 N A -3.1402
182 Q A -2.7029
183 N A -1.9703
184 L A 0.0000
185 M A 0.0000
186 L A 0.0000
187 S A -1.4981
188 N A -1.9558
189 G A -1.9465
190 N A -2.5518
191 T A 0.0000
192 D A -2.7743
193 F A -2.1317
194 D A -3.0883
195 S A -2.7395
196 L A 0.0000
197 R A -3.7595
198 Q A -3.0210
199 T A 0.0000
200 V A 0.0000
201 Q A -2.1923
202 Y A -1.2482
203 L A 0.0000
204 G A -1.2734
205 T A -0.6234
206 L A -0.8576
207 P A -1.6860
208 R A -3.1062
209 E A -2.9625
210 T A -2.0615
211 P A -1.7479
212 W A 0.0000
213 A A -1.4950
214 E A -2.5279
215 F A 0.0000
216 R A -3.2462
217 E A -4.0137
218 D A -3.5125
219 M A 0.0000
220 R A -3.4919
221 R A -3.6944
222 R A -2.8317
223 G A -2.3705
224 F A 0.0000
225 E A -1.5752
226 P A -0.8931
227 G A 0.0000
228 W A 0.0000
229 G A 0.0000
230 N A -1.5479
231 T A -2.1463
232 A A 0.0000
233 G A -2.4842
234 R A -2.7278
235 V A 0.0000
236 R A -2.6582
237 E A -2.8521
238 T A 0.0000
239 M A 0.0000
240 R A -3.2326
241 L A -1.9969
242 L A 0.0000
243 M A -2.4289
244 D A -2.8177
245 L A 0.0000
246 L A 0.0000
247 D A -2.2807
248 S A -1.3517
249 P A -1.1181
250 S A -0.8382
251 P A -0.8285
252 A A -0.4288
253 A A -0.5833
254 L A 0.0000
255 E A -0.9310
256 S A -0.5413
257 F A 0.0000
258 L A 0.0000
259 D A -1.0037
260 R A -0.9915
261 I A 0.0000
262 P A 0.0000
263 M A -0.4688
264 I A 0.0000
265 S A 0.0000
266 N A 0.0000
267 V A 0.0000
268 L A 0.0000
269 I A 0.0000
270 V A 0.0000
271 S A 0.0000
272 I A 0.0000
273 H A 0.0000
274 G A 0.0000
275 W A 0.0000
276 F A 0.0000
277 A A 0.0000
278 Q A -1.5603
279 D A -2.6686
280 K A -2.8133
281 V A 0.0000
282 L A -0.7854
283 G A -1.0656
284 R A -0.6958
285 P A -0.4459
286 D A -0.5694
287 T A 0.0000
288 G A -0.3226
289 G A -0.3120
290 Q A -0.1938
291 V A 0.0000
292 V A 0.4048
293 Y A 0.0000
294 I A 0.0000
295 L A 0.0000
296 D A 0.0000
297 Q A 0.0000
298 A A 0.0000
299 R A -1.1586
300 A A -1.2877
301 L A 0.0000
302 E A 0.0000
303 R A -2.1797
304 E A -2.1708
305 M A 0.0000
306 R A -2.4679
307 N A -2.5923
308 R A -2.1061
309 L A 0.0000
310 R A -2.6138
311 Q A -2.4039
312 Q A 0.0000
313 G A -1.4002
314 V A 0.0000
315 D A -2.4471
316 V A -2.1431
317 E A -3.0227
318 P A 0.0000
319 R A -1.5425
320 I A 0.0000
321 L A 0.0000
322 I A 0.0000
323 A A 0.0000
324 T A 0.0000
325 R A 0.0000
326 L A -0.6386
327 I A 0.0000
328 P A -1.7704
329 E A -2.8586
330 S A -2.4021
331 D A -2.9367
332 G A -2.2054
333 T A 0.0000
334 T A -1.8092
335 C A 0.0000
336 D A -2.0438
337 Q A -1.6103
338 R A -1.2812
339 L A -0.5900
340 E A -0.8501
341 P A -1.0360
342 V A 0.0000
343 H A -1.5979
344 G A -1.2061
345 A A -1.6637
346 E A -2.6931
347 N A -2.0325
348 V A 0.0000
349 Q A -1.0084
350 I A 0.0000
351 L A 0.0000
352 R A 0.0000
353 V A 0.0000
354 P A -0.5082
355 F A 0.0000
356 R A -1.7692
357 Y A -2.2550
358 E A -3.1765
359 D A -3.2359
360 G A -2.4356
361 R A -2.4763
362 I A -0.7255
363 H A 0.0000
364 P A -1.1590
365 H A -1.6931
366 W A -0.9555
367 I A 0.0000
368 S A -0.5984
369 R A -0.4307
370 F A -0.8184
371 K A -1.1693
372 V A 0.0000
373 W A 0.0000
374 P A -0.7997
375 Y A 0.0000
376 L A 0.0000
377 E A -1.4266
378 R A -1.8910
379 Y A 0.0000
380 A A 0.0000
381 S A -1.4550
382 D A -1.4776
383 L A 0.0000
384 E A -2.0240
385 R A -2.6740
386 E A -1.7614
387 V A 0.0000
388 K A -2.3336
389 A A -1.4964
390 E A -1.2604
391 L A 0.0000
392 G A -1.4853
393 S A -1.9869
394 R A -2.5400
395 P A 0.0000
396 D A -1.0258
397 L A 0.0000
398 I A 0.0000
399 I A 0.0000
400 G A 0.0000
401 N A 0.0000
402 Y A 0.0327
403 S A 0.0000
404 D A 0.0000
405 G A 0.0000
406 N A 0.0000
407 L A 0.0000
408 V A 0.0000
409 A A 0.0000
410 T A 0.0000
411 L A 0.0000
412 L A 0.0000
413 S A 0.0000
414 E A -1.7255
415 K A -2.1156
416 L A -1.4970
417 G A -1.3864
418 V A 0.0000
419 T A -0.3020
420 Q A 0.0000
421 C A 0.0000
422 N A 0.0000
423 I A 0.0000
424 A A 0.0000
425 H A -0.2836
426 A A -0.4297
427 L A 0.0000
428 E A 0.0000
429 K A -0.3921
430 S A -0.5599
431 K A -1.2289
432 Y A 0.3022
433 L A 1.3614
434 Y A 0.7386
435 S A 0.0000
436 D A 0.0000
437 L A 0.0000
438 H A -0.6466
439 W A -1.0428
440 P A -1.4280
441 D A -2.6600
442 H A -2.2486
443 E A -2.1893
444 Q A -2.7627
445 D A -2.8926
446 H A -1.8034
447 H A 0.0000
448 F A 0.0000
449 A A 0.0000
450 C A 0.0000
451 Q A 0.0000
452 F A 0.0000
453 T A 0.0000
454 A A 0.0000
455 D A 0.0000
456 L A 0.0000
457 I A 0.0000
458 A A 0.0000
459 M A 0.0000
460 N A 0.0000
461 A A -0.2034
462 A A 0.0000
463 D A 0.0000
464 I A 0.0000
465 I A 0.0000
466 V A 0.0000
467 T A 0.0000
468 S A -0.0094
469 T A 0.0000
470 Y A -0.1013
471 Q A -0.2969
472 E A -0.1462
473 I A 0.0000
474 A A 0.0000
475 G A 0.0000
476 N A -1.4120
477 D A -2.2959
478 R A -1.8861
479 E A -1.2820
480 I A -0.1869
481 G A 0.0000
482 Q A -0.5154
483 Y A 0.0000
484 E A 0.0000
485 G A -0.1342
486 H A 0.0000
487 Q A -0.5648
488 D A -0.6738
489 Y A 0.0000
490 T A 0.0000
491 L A 0.0000
492 P A 0.0000
493 G A -0.1543
494 L A 0.3997
495 Y A 0.0000
496 R A -0.2281
497 V A 0.0000
498 E A -1.0760
499 N A -1.3242
500 G A 0.0000
501 I A 0.0000
502 D A -0.5026
503 V A 0.0000
504 F A 0.0000
505 D A 0.0000
506 S A 0.0000
507 K A 0.0000
508 F A 0.0000
509 N A 0.0000
510 I A 0.1924
511 V A 0.0000
512 S A -0.2694
513 P A 0.0000
514 G A 0.0000
515 A A 0.0000
516 D A 0.0000
517 A A -1.1065
518 R A -2.0856
519 T A 0.0000
520 Y A 0.0000
521 F A 0.0000
522 S A -0.8694
523 Y A -1.0652
524 A A -1.4409
525 R A -2.9115
526 T A -2.3600
527 E A -3.2632
528 E A -3.4676
529 R A -1.9215
530 F A -0.2152
531 S A -0.5227
532 S A -0.2122
533 L A -0.4134
534 W A -0.5266
535 P A -1.4274
536 E A -2.1866
537 I A 0.0000
538 E A -1.7457
539 S A -1.8515
540 L A -0.9231
541 L A 0.0000
542 F A -1.6641
543 G A -1.8489
544 R A -2.8918
545 E A -2.8249
546 P A -1.6929
547 G A -1.0799
548 P A -0.9164
549 D A -0.8701
550 I A -0.6383
551 R A -0.9653
552 G A -1.3233
553 V A -1.6874
554 L A 0.0000
555 E A -3.3549
556 D A -3.3303
557 R A -3.5030
558 Q A -2.8821
559 K A -2.1364
560 P A -1.4838
561 L A 0.0000
562 I A 0.0000
563 L A 0.0000
564 S A 0.0000
565 M A -0.4606
566 A A -1.1694
567 R A -2.1848
568 M A 0.0000
569 D A -1.4791
570 R A -0.5459
571 I A 1.2208
572 K A -0.0083
573 N A -0.1572
574 L A 0.0000
575 S A 0.0000
576 G A -0.7496
577 L A 0.0000
578 A A 0.0000
579 E A -1.7875
580 L A 0.0000
581 Y A 0.0000
582 G A 0.0000
583 R A -2.1225
584 S A -1.8237
585 S A -1.0054
586 R A -1.5298
587 L A 0.0000
588 R A -0.9063
589 S A -0.6048
590 L A -0.8131
591 A A 0.0000
592 N A 0.0000
593 L A 0.0000
594 V A 0.0000
595 I A 0.0000
596 I A 0.0000
597 G A 0.0000
598 G A -1.5760
599 H A -1.6151
600 V A -1.4207
601 D A -2.4263
602 V A -2.0025
603 G A -1.4633
604 N A -1.9484
605 S A 0.0000
606 M A 0.0052
607 D A -1.3406
608 A A -1.3592
609 E A -2.1438
610 E A -2.6494
611 R A -3.3747
612 E A -3.8080
613 E A 0.0000
614 I A 0.0000
615 R A -4.0627
616 R A -3.9296
617 M A 0.0000
618 H A -2.8920
619 E A -3.9626
620 I A 0.0000
621 M A 0.0000
622 D A -3.6336
623 H A -2.7655
624 Y A -2.1991
625 Q A -2.6077
626 L A 0.0000
627 D A -2.0305
628 G A -1.7103
629 Q A -1.6984
630 L A 0.0000
631 R A 0.0000
632 W A 0.0000
633 V A 0.0000
634 G A 0.0000
635 S A -1.1019
636 Q A -1.8925
637 L A -1.4422
638 D A -2.1375
639 K A -1.4056
640 T A -0.8869
641 V A 0.0000
642 A A 0.0000
643 G A 0.0000
644 E A 0.0000
645 L A 0.0000
646 Y A 0.0000
647 R A 0.0000
648 V A -0.4584
649 V A 0.0000
650 A A 0.0000
651 D A -1.6059
652 G A -1.7482
653 R A -1.4820
654 G A 0.0000
655 V A 0.0000
656 F A 0.0000
657 V A 0.0000
658 Q A 0.0000
659 P A 0.0000
660 A A 0.0000
661 L A 0.9039
662 F A 1.5975
663 E A 0.7934
664 A A 0.3301
665 F A 0.0000
666 G A 0.0000
667 L A 0.2325
668 T A 0.1044
669 V A 0.0000
670 I A 0.0000
671 E A -0.1972
672 A A 0.0000
673 M A 0.0000
674 S A -0.2322
675 S A 0.0000
676 G A 0.0000
677 L A 0.0000
678 P A 0.0000
679 V A 0.0000
680 F A 0.0000
681 A A 0.0000
682 T A 0.0000
683 R A -1.0648
684 F A 0.1130
685 G A 0.0000
686 G A 0.0000
687 P A 0.0000
688 L A -0.5756
689 E A -0.7367
690 I A 0.0000
691 I A 0.0000
692 E A -1.4767
693 D A -1.8473
694 G A -0.5321
695 V A 0.2202
696 S A 0.0000
697 G A 0.0000
698 F A 0.0000
699 H A -1.2560
700 I A 0.0000
701 D A -1.4978
702 P A -1.3138
703 N A -2.0385
704 D A -2.2321
705 P A -2.4405
706 E A -3.0510
707 A A -2.0794
708 T A 0.0000
709 A A 0.0000
710 E A -2.9000
711 K A -2.2053
712 L A 0.0000
713 A A 0.0000
714 D A -2.7094
715 F A 0.0000
716 L A 0.0000
717 E A -2.7193
718 A A -2.5235
719 A A -2.9337
720 R A -3.4852
721 E A -3.7196
722 R A -3.6224
723 P A -2.8068
724 H A -2.5890
725 Y A -2.2076
726 W A 0.0000
727 E A -2.5926
728 E A -2.5785
729 I A 0.0000
730 S A 0.0000
731 D A -2.2622
732 A A -1.1564
733 A A 0.0000
734 L A -0.8610
735 A A -1.0894
736 R A -1.2630
737 V A 0.0000
738 S A -1.6702
739 E A -2.5636
740 R A -2.3644
741 Y A 0.0000
742 T A -1.7347
743 W A 0.0000
744 E A -3.1094
745 R A -3.1172
746 Y A 0.0000
747 A A 0.0000
748 E A -2.7092
749 R A -1.7306
750 L A 0.0000
751 M A 0.0000
752 T A 0.0000
753 I A 0.0000
754 A A 0.0000
755 R A 0.0000
756 V A 0.0000
757 F A 0.0000
758 G A -0.0713
759 F A 0.0000
760 W A 0.0000
761 R A -0.5594
762 F A -0.0648
763 V A -0.3759
764 L A 0.0000
765 S A -1.6288
766 R A -2.7456
767 E A -2.5338
768 S A -1.8692
769 Q A -2.1177
770 V A -0.6051
771 M A -0.6768
772 E A -1.4539
773 R A -1.7303
774 Y A -0.5367
775 L A 0.0000
776 Q A -0.5652
777 M A 0.0991
778 F A 0.0000
779 R A 0.0000
780 H A -0.0634
781 L A 1.0768
782 Q A 0.2919
783 W A 0.0000
784 R A -1.0495
785 P A -0.5629
786 L A -0.3842
787 A A 0.0000
788 H A -1.1715
789 A A -0.5708
790 V A 0.0000
791 P A -0.9515
792 M A -0.8002
793 E A -1.8319
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Laboratory of Theory of Biopolymers 2018