Project name: 68cc6f4b7d96323

Status: done

Started: 2026-07-10 02:04:22
Settings
Chain sequence(s) A: MERSKEKVKKLFEQIDISISSYDTAWVAMVPSPTSSQVPCFPNSLNWILENQLSNGSWGLIQHPLLVKDALSSTLACVIALKKWGIGETQIDNGLDYIGSNLASIRDDNQVSPIGFDIIFSGLMEHAERLNLKLPLESPERDVILRKRDVELRSFQGKSRRAQLAYISEGIGELQDWEMVLKYQRKNGSLFNSPSTTAAAFCHTRSDACLSYLQTVVQRFGNAVPTVYPFNTYAHLCMVDTLESLGIDWHFKKEVIAVLDETYRCWLQGEEDIFLDPTTCAMAFRLLRVHGYDVSSDPLAEASNGNFFSSHSGWLKDMIAVLELFKSSQVMLHPDETILEEQNRVTMHLLREKLLKGSSSSDVFGGHVQQKVDDALKFPFYADLDLLAHRRNVKTYVVDSTSVLKTSFCSSNIANKDVLKLAVEEFNSYRSRYHEELNYVEGWVKEYRLNELNFARQREAYDYFTGAATMCSPELSDARIAWAKTCVLVAMVDDFCDVGGSIEETENLIQLLDKFDSPAGTHCACEAVKIMYSAIHDTIVEFADKAFLLQGYDVTCHLTETWMDFLKSQLQEALWAKNKTVPSIEEYMKNGSVSFTLGPLLLPLIYLVGPKIPLEVAKSSETSHLLELVSIVGRLLNDIQSYKRESAQGKLNSVILLMIHGNATCIEDASEELKSIISDRTRELLRSVLQEKGSMLPRACKGVFWNMCKVLHHTYMKDDGFTSEKLFDVIDSAVGHPLLHHHHHH
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                                          (00:12:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:01)
Show buried residues

Minimal score value
-3.9859
Maximal score value
1.9742
Average score
-0.8187
Total score value
-609.9485

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 -1.5568
2 E A -3.1734
3 R A -3.6631
4 S A 0.0000
5 K A -3.3019
6 E A -3.9859
7 K A -3.8532
8 V A 0.0000
9 K A -3.3025
10 K A -3.5122
11 L A -2.5203
12 F A 0.0000
13 E A -3.1100
14 Q A -2.7134
15 I A -1.4369
16 D A -1.6116
17 I A -0.3762
18 S A 0.2908
19 I A 0.5740
20 S A 0.0000
21 S A 0.0000
22 Y A 0.0000
23 D A 0.0000
24 T A 0.0000
25 A A 0.0000
26 W A 0.0000
27 V A 0.0000
28 A A 0.0000
29 M A 0.0000
30 V A 0.0000
31 P A -0.2660
32 S A -0.2227
33 P A -0.8352
34 T A -0.3215
35 S A -0.4716
36 S A -0.6794
37 Q A -1.0503
38 V A -0.0415
39 P A -0.1685
40 C A -0.2217
41 F A 0.0000
42 P A -0.7985
43 N A -1.4555
44 S A 0.0000
45 L A 0.0000
46 N A -1.9652
47 W A -1.5627
48 I A 0.0000
49 L A -1.3232
50 E A -2.2221
51 N A -1.3876
52 Q A -1.0658
53 L A -0.5825
54 S A -0.6793
55 N A -1.2400
56 G A 0.0000
57 S A 0.0000
58 W A 0.0000
59 G A 0.4692
60 L A 1.3037
61 I A 0.3835
62 Q A -0.7168
63 H A -0.4160
64 P A -0.5022
65 L A -0.6010
66 L A 0.0000
67 V A -0.1036
68 K A 0.0000
69 D A 0.0000
70 A A 0.0000
71 L A 0.0000
72 S A 0.0000
73 S A 0.0000
74 T A 0.0000
75 L A 0.0000
76 A A 0.0000
77 C A 0.0000
78 V A 0.0000
79 I A 0.0000
80 A A 0.0000
81 L A 0.0000
82 K A -1.2261
83 K A -1.1256
84 W A -0.4095
85 G A -0.7731
86 I A -0.4007
87 G A -1.4669
88 E A -2.4961
89 T A -1.7757
90 Q A -2.0443
91 I A 0.0000
92 D A -3.3955
93 N A -2.9026
94 G A 0.0000
95 L A -1.9708
96 D A -2.7680
97 Y A -1.5956
98 I A 0.0000
99 G A -1.2064
100 S A -0.8700
101 N A -0.6064
102 L A 0.0000
103 A A -0.8632
104 S A -1.3372
105 I A 0.0000
106 R A -2.8438
107 D A -2.6893
108 D A -3.3537
109 N A -2.8371
110 Q A -1.8059
111 V A 0.0000
112 S A -0.6989
113 P A 0.0000
114 I A 0.0000
115 G A 0.0000
116 F A 0.0000
117 D A -0.5705
118 I A 0.0000
119 I A 0.0000
120 F A 0.0000
121 S A 0.0000
122 G A -1.0344
123 L A 0.0000
124 M A 0.0000
125 E A -2.8337
126 H A -2.3404
127 A A 0.0000
128 E A -3.8636
129 R A -3.4143
130 L A -2.4419
131 N A -3.0551
132 L A 0.0000
133 K A -2.4959
134 L A 0.0000
135 P A -1.2901
136 L A -1.5362
137 E A -2.4133
138 S A -1.7565
139 P A -1.6281
140 E A -1.9886
141 R A -1.8660
142 D A -2.1375
143 V A -1.7158
144 I A 0.0000
145 L A -1.1535
146 R A -1.9806
147 K A -1.5612
148 R A -1.1364
149 D A -1.0349
150 V A 0.1259
151 E A -0.6471
152 L A -0.8771
153 R A -1.8302
154 S A -1.2230
155 F A 0.0000
156 Q A -2.4113
157 G A -2.2863
158 K A -2.5136
159 S A -1.9392
160 R A -1.5628
161 R A -1.4375
162 A A -0.5833
163 Q A -0.2074
164 L A 0.0000
165 A A 0.0000
166 Y A 0.1704
167 I A 0.0000
168 S A 0.0000
169 E A 0.0000
170 G A 0.0000
171 I A -0.1618
172 G A -0.8935
173 E A -1.4535
174 L A 0.3024
175 Q A 0.0000
176 D A -2.2017
177 W A 0.0000
178 E A -2.5959
179 M A -1.7930
180 V A 0.0000
181 L A -1.2834
182 K A -1.7940
183 Y A -0.5707
184 Q A -0.9106
185 R A 0.0000
186 K A -2.1580
187 N A -1.4869
188 G A 0.0000
189 S A 0.0000
190 L A 0.0000
191 F A 0.5514
192 N A 0.0000
193 S A 0.0000
194 P A 0.0000
195 S A 0.0000
196 T A 0.0000
197 T A 0.0000
198 A A 0.0000
199 A A 0.0000
200 A A 0.0000
201 F A 0.0000
202 C A -0.6498
203 H A -1.4809
204 T A -1.6152
205 R A -2.4338
206 S A -1.7979
207 D A -2.2833
208 A A -1.6288
209 C A 0.0000
210 L A -1.1653
211 S A -1.0560
212 Y A 0.0000
213 L A 0.0000
214 Q A -1.7397
215 T A -1.5086
216 V A 0.0000
217 V A 0.0000
218 Q A -2.4774
219 R A -2.4928
220 F A -0.9350
221 G A -1.4281
222 N A -1.6505
223 A A 0.0000
224 V A 0.0000
225 P A 0.0000
226 T A 0.0000
227 V A 0.4538
228 Y A 0.1252
229 P A -0.0355
230 F A 0.0000
231 N A -0.8367
232 T A -0.4180
233 Y A -0.0187
234 A A 0.0000
235 H A -0.4743
236 L A 0.0000
237 C A 0.0000
238 M A 0.0000
239 V A 0.0000
240 D A -0.5088
241 T A -0.3677
242 L A 0.0000
243 E A -0.7774
244 S A -0.6964
245 L A 0.0000
246 G A -0.5215
247 I A 0.0000
248 D A -1.1083
249 W A -0.7232
250 H A -1.0386
251 F A 0.0000
252 K A -2.3584
253 K A -2.3515
254 E A -1.8745
255 V A 0.0000
256 I A -0.9301
257 A A -1.1949
258 V A 0.0000
259 L A 0.0000
260 D A -2.2294
261 E A -2.0696
262 T A 0.0000
263 Y A -1.5548
264 R A -2.2982
265 C A -1.5522
266 W A 0.0000
267 L A -0.0843
268 Q A -1.3402
269 G A -0.9860
270 E A -1.4729
271 E A -0.8410
272 D A -0.3428
273 I A 0.0000
274 F A 0.4607
275 L A 1.1675
276 D A 0.5206
277 P A 0.1175
278 T A 0.0000
279 T A 0.0000
280 C A 0.0000
281 A A 0.0000
282 M A 0.0000
283 A A 0.0000
284 F A 0.0000
285 R A -0.2344
286 L A 0.0000
287 L A 0.0000
288 R A 0.0000
289 V A -0.0753
290 H A -0.5301
291 G A -1.4624
292 Y A -1.2900
293 D A -1.8635
294 V A 0.0000
295 S A -1.1625
296 S A 0.0000
297 D A -2.1040
298 P A -1.2045
299 L A 0.0000
300 A A -1.8500
301 E A -2.5667
302 A A -1.3488
303 S A -1.4079
304 N A -2.2481
305 G A -1.9172
306 N A -1.8626
307 F A -0.4912
308 F A -0.3415
309 S A -0.7560
310 S A -0.8793
311 H A -1.1491
312 S A -0.7365
313 G A -0.7417
314 W A -0.1154
315 L A 0.0754
316 K A 0.1169
317 D A 0.0000
318 M A 0.3279
319 I A 0.4214
320 A A 0.0000
321 V A 0.0000
322 L A 0.0000
323 E A 0.0000
324 L A 0.0000
325 F A 0.0000
326 K A -0.3607
327 S A 0.0000
328 S A 0.0000
329 Q A -0.2676
330 V A 0.0000
331 M A -0.6476
332 L A -1.0252
333 H A -1.7146
334 P A -1.8866
335 D A -2.2412
336 E A 0.0000
337 T A -1.0999
338 I A -0.7054
339 L A 0.0000
340 E A -2.0181
341 E A -1.9651
342 Q A 0.0000
343 N A -1.6015
344 R A -2.3256
345 V A -0.7353
346 T A 0.0000
347 M A -1.2629
348 H A -1.9797
349 L A -1.1377
350 L A 0.0000
351 R A -2.6113
352 E A -2.5035
353 K A -1.7734
354 L A -1.0173
355 L A -0.2697
356 K A -1.7812
357 G A -1.4290
358 S A -0.7800
359 S A -1.3967
360 S A -1.0641
361 S A 0.0000
362 D A -1.5304
363 V A -0.1829
364 F A -0.2293
365 G A 0.0000
366 G A -1.0959
367 H A -1.1902
368 V A -1.0394
369 Q A -1.4218
370 Q A -1.8815
371 K A -2.4152
372 V A 0.0000
373 D A -1.9301
374 D A -1.5932
375 A A -1.0023
376 L A -1.1670
377 K A -1.6286
378 F A -0.0780
379 P A 0.1096
380 F A 0.4376
381 Y A 0.6516
382 A A 0.0000
383 D A -0.0919
384 L A 0.0000
385 D A -0.6584
386 L A 0.0000
387 L A -0.1365
388 A A -0.5651
389 H A -0.8760
390 R A -0.9555
391 R A -1.1126
392 N A -1.2043
393 V A 0.0000
394 K A -1.7751
395 T A -1.2188
396 Y A -0.7339
397 V A -0.4676
398 V A -0.6015
399 D A -1.4692
400 S A -0.6045
401 T A -0.2522
402 S A -0.1287
403 V A 0.0000
404 L A 0.1939
405 K A 0.0000
406 T A 0.0000
407 S A 0.0000
408 F A 0.0000
409 C A 0.0053
410 S A 0.0000
411 S A -0.7454
412 N A 0.0000
413 I A 0.1176
414 A A 0.0000
415 N A -1.1758
416 K A -1.9983
417 D A -2.0436
418 V A 0.0000
419 L A 0.0000
420 K A -1.6490
421 L A 0.0000
422 A A 0.0000
423 V A 0.0000
424 E A -1.0238
425 E A 0.0000
426 F A 0.0000
427 N A -0.9362
428 S A -0.9194
429 Y A 0.0000
430 R A -1.4263
431 S A -1.4711
432 R A -1.8990
433 Y A 0.0000
434 H A -1.8336
435 E A -2.4895
436 E A 0.0000
437 L A -1.1861
438 N A -1.9078
439 Y A -0.4908
440 V A 0.0000
441 E A -1.9684
442 G A -1.8855
443 W A 0.0000
444 V A 0.0000
445 K A -3.9398
446 E A -3.3998
447 Y A -2.5296
448 R A -3.7403
449 L A 0.0000
450 N A -3.5845
451 E A -3.2358
452 L A 0.0000
453 N A -2.2805
454 F A -1.1923
455 A A -1.8408
456 R A -2.8463
457 Q A -2.6599
458 R A -1.5733
459 E A -1.2152
460 A A -0.7842
461 Y A 0.0000
462 D A 0.0000
463 Y A 0.0000
464 F A 0.0000
465 T A 0.0000
466 G A 0.0000
467 A A 0.0000
468 A A 0.0000
469 T A 0.0000
470 M A 0.0000
471 C A -0.2866
472 S A -0.4921
473 P A -1.1660
474 E A -1.9461
475 L A -0.9284
476 S A -0.9208
477 D A -1.0946
478 A A 0.0000
479 R A 0.0000
480 I A 0.1376
481 A A 0.0000
482 W A 0.0000
483 A A 0.0000
484 K A 0.0000
485 T A 0.0000
486 C A 0.0192
487 V A 0.0000
488 L A 0.0000
489 V A 0.0000
490 A A -0.8127
491 M A 0.0000
492 V A 0.0000
493 D A -0.9774
494 D A -1.1685
495 F A 0.0000
496 C A -0.7192
497 D A -1.2401
498 V A 0.6257
499 G A -0.2110
500 G A -0.5254
501 S A -0.8811
502 I A -1.3707
503 E A -2.3295
504 E A -1.6820
505 T A 0.0000
506 E A -2.5615
507 N A -2.1651
508 L A 0.0000
509 I A -2.1953
510 Q A -2.4886
511 L A 0.0000
512 L A 0.0000
513 D A -3.1065
514 K A -2.8484
515 F A 0.0000
516 D A -2.4847
517 S A -1.7698
518 P A -1.6731
519 A A -0.8572
520 G A -0.8575
521 T A -1.1136
522 H A -1.4079
523 C A -1.4467
524 A A -1.3253
525 C A -1.2828
526 E A -2.2692
527 A A -1.9370
528 V A 0.0000
529 K A -2.3443
530 I A -1.7017
531 M A 0.0000
532 Y A 0.0000
533 S A -0.9231
534 A A 0.0000
535 I A 0.0000
536 H A -0.6295
537 D A -0.6397
538 T A 0.0000
539 I A 0.0000
540 V A -0.1589
541 E A -0.7022
542 F A 0.0000
543 A A 0.0000
544 D A -1.1978
545 K A -0.5334
546 A A 0.0000
547 F A 0.8996
548 L A 1.5827
549 L A 0.7957
550 Q A 0.0000
551 G A -0.0432
552 Y A -0.0714
553 D A -0.8719
554 V A 0.0000
555 T A -0.2135
556 C A -0.1844
557 H A 0.0000
558 L A 0.0000
559 T A 0.0000
560 E A -2.2749
561 T A 0.0000
562 W A 0.0000
563 M A -2.2143
564 D A -2.5849
565 F A 0.0000
566 L A 0.0000
567 K A -2.3770
568 S A 0.0000
569 Q A 0.0000
570 L A -1.3343
571 Q A -0.9801
572 E A -1.2522
573 A A -1.2991
574 L A -0.8824
575 W A -1.0208
576 A A -1.6433
577 K A -2.6881
578 N A -2.5583
579 K A -2.3965
580 T A -0.6233
581 V A 1.2208
582 P A 0.0000
583 S A -0.7724
584 I A -0.9360
585 E A -2.9598
586 E A -2.9513
587 Y A 0.0000
588 M A -1.7033
589 K A -2.7992
590 N A -1.9772
591 G A 0.0000
592 S A -0.4574
593 V A -0.4495
594 S A 0.0000
595 F A 0.2889
596 T A -0.0581
597 L A 0.0000
598 G A -0.5612
599 P A 0.0000
600 L A 0.0000
601 L A 0.0000
602 L A 0.0000
603 P A 0.0000
604 L A 0.0000
605 I A 0.0000
606 Y A 0.0000
607 L A 0.0000
608 V A -0.5011
609 G A -0.9034
610 P A -1.0572
611 K A -1.7593
612 I A 0.0000
613 P A -1.0967
614 L A -1.2847
615 E A -2.0883
616 V A -1.0731
617 A A 0.0000
618 K A -2.1075
619 S A -1.3999
620 S A -1.0681
621 E A -0.9168
622 T A 0.0000
623 S A -1.2810
624 H A -1.2659
625 L A 0.0000
626 L A -0.7350
627 E A -1.8762
628 L A 0.0000
629 V A 0.0000
630 S A 0.0000
631 I A -0.4002
632 V A 0.0000
633 G A 0.0000
634 R A 0.0455
635 L A 0.0000
636 L A 0.0000
637 N A -0.2282
638 D A 0.0000
639 I A -0.7479
640 Q A -1.0390
641 S A 0.0000
642 Y A -1.0086
643 K A -2.1854
644 R A -1.8832
645 E A 0.0000
646 S A -1.4148
647 A A -1.4402
648 Q A -1.9594
649 G A -1.7767
650 K A -1.5651
651 L A -0.0866
652 N A 0.0000
653 S A 0.0000
654 V A 0.0000
655 I A 1.0106
656 L A 0.0000
657 L A 0.3130
658 M A 0.9806
659 I A 1.9742
660 H A 0.3758
661 G A -0.3322
662 N A -1.4195
663 A A -1.2075
664 T A -0.3705
665 C A -0.4480
666 I A -0.6925
667 E A -2.7129
668 D A -3.1521
669 A A 0.0000
670 S A -2.4849
671 E A -3.8207
672 E A -3.4952
673 L A 0.0000
674 K A -2.5837
675 S A -1.9836
676 I A -1.2554
677 I A 0.0000
678 S A -1.1814
679 D A -2.0145
680 R A -1.7294
681 T A -0.8868
682 R A -1.1845
683 E A -1.3422
684 L A 0.0000
685 L A 0.0000
686 R A -1.1427
687 S A -1.2003
688 V A 0.0000
689 L A 0.0000
690 Q A -2.7828
691 E A -3.5054
692 K A -2.9857
693 G A -1.7855
694 S A -1.4147
695 M A -0.2784
696 L A 0.0000
697 P A -0.9461
698 R A -1.4475
699 A A -0.5392
700 C A 0.0000
701 K A 0.0000
702 G A -0.4084
703 V A 0.0000
704 F A 0.0000
705 W A 0.0000
706 N A -0.2341
707 M A 0.0000
708 C A 0.0000
709 K A 0.0000
710 V A 0.0000
711 L A 0.0000
712 H A 0.0000
713 H A 0.0000
714 T A -0.2103
715 Y A -0.2384
716 M A -0.3141
717 K A -1.8316
718 D A -1.1031
719 D A -0.5557
720 G A 0.0134
721 F A 1.0233
722 T A -0.5705
723 S A -1.1944
724 E A -2.6552
725 K A -3.3395
726 L A 0.0000
727 F A -1.9036
728 D A -3.0460
729 V A -1.5152
730 I A 0.0000
731 D A -2.6257
732 S A -1.6370
733 A A 0.0000
734 V A 0.0000
735 G A -1.7151
736 H A -1.2876
737 P A -0.4795
738 L A -0.2467
739 L A 0.4858
740 H A -0.9451
741 H A -1.8571
742 H A -2.3442
743 H A -2.6602
744 H A -2.4301
745 H A -1.9301
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Laboratory of Theory of Biopolymers 2018