Project name: bdc211d9961d539

Status: done

Started: 2026-05-21 06:07:55
Settings
Chain sequence(s) A: MHLKPYWKLQKKEHPPEVSRETQRTPMNHQKAVNDETCKASHITSSVFPSASLGKASSRKPFGILSPNVLCSMSGKSPVESSLNVKTKKNAPSATIHQGEEEGPLDIWAVVKPGNTKEKIAFFASHQCSNRIGSMKIKSSWDIDGRATKRRKKSGDLKKAKVQVERMREVNSRCYQPEPFACGIEHCSVHYVSDSGDGVYAGRPLSVIQMVAFLEQRASALLASCSKNCTNSPAIVRFSGQSRGVPAVSESYSAPGACEEPTERGNLEVGEPQSEPVRVLDMVAKLESECLKRQGQREPGSLSRNNSFRRNVGRVLLANSTQADEGKTKKGVLEAPDTQVNPVGSVSVDCGPSRADRCSPKEDQAWDGASQDCPPLPAGVSFHIDSAELEPGSQTAVKNSNRYDVEMTDELVGLPFSSHTYSQASELPTDAVDCMSRELVSLTSRNPDQRKESLCISITVSKVDKDQPSILNSCEDPVPGMLFFLPPGQHLSDYSQLNESTTKESSEASQLEDAAGGDSASEEKSGSAEPFVLPASSVESTLPVLEASSWKKQVSHDFLETRFKIQQLLEPQQYMAFLPHHIMVKIFRLLPTKSLVALKCTCCYFKFIIEYYNIRPADSRWVRDPRYREDPCKQCKKKYVKGDVSLCRWHPKPYCQALPYGPGYWMCCHRSQKGFPGCKLGLHDNHWVPACHSFNRAIHKKAKGTEAEEEY
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]                                                (00:00:08)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:08)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:08)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:08)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:35)
Show buried residues

Minimal score value
-4.5071
Maximal score value
4.1007
Average score
-0.6409
Total score value
-455.7103

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 0.9205
2 H A -0.1210
3 L A 0.5716
4 K A -0.8621
5 P A 0.1690
6 Y A 1.4036
7 W A 1.0262
8 K A -0.3692
9 L A -0.0493
10 Q A -1.9300
11 K A -3.0658
12 K A -3.7092
13 E A -3.5851
14 H A -2.5566
15 P A -1.6965
16 P A -1.1788
17 E A -1.2351
18 V A 0.3728
19 S A -0.8992
20 R A -2.6057
21 E A -3.1702
22 T A -2.3299
23 Q A -2.4920
24 R A -2.5080
25 T A -1.0944
26 P A -0.4320
27 M A -0.0088
28 N A -1.4183
29 H A -2.2677
30 Q A -2.8038
31 K A -2.1081
32 A A -0.3715
33 V A 0.4623
34 N A -1.7828
35 D A -3.0074
36 E A -2.8133
37 T A -1.2774
38 C A -0.5668
39 K A -1.3561
40 A A -0.9466
41 S A -0.5304
42 H A 0.0317
43 I A 1.3358
44 T A 0.4966
45 S A 0.4338
46 S A 1.1040
47 V A 2.4820
48 F A 2.5510
49 P A 1.0477
50 S A 0.1190
51 A A 0.1538
52 S A 0.3686
53 L A 0.8636
54 G A -0.6672
55 K A -1.6560
56 A A -1.1744
57 S A -1.0616
58 S A -1.5467
59 R A -2.9887
60 K A -2.4705
61 P A -0.6173
62 F A 1.7831
63 G A 1.9111
64 I A 2.9069
65 L A 2.4633
66 S A 0.5545
67 P A -0.2343
68 N A -0.2445
69 V A 1.9868
70 L A 2.4588
71 C A 2.0286
72 S A 0.9593
73 M A 0.9026
74 S A -0.4160
75 G A -1.1798
76 K A -2.1282
77 S A -0.9120
78 P A -0.2419
79 V A 0.6526
80 E A -1.0262
81 S A -0.6275
82 S A -0.1672
83 L A 0.8806
84 N A 0.0420
85 V A 0.5513
86 K A -1.3700
87 T A -1.8108
88 K A -3.2114
89 K A -3.1931
90 N A -2.4540
91 A A -1.1881
92 P A -0.6375
93 S A -0.4378
94 A A 0.2556
95 T A 0.5182
96 I A 1.0752
97 H A -0.7907
98 Q A -2.0427
99 G A -2.5538
100 E A -3.8730
101 E A -3.9780
102 E A -3.3072
103 G A -2.0766
104 P A -0.6458
105 L A 0.9882
106 D A 0.1226
107 I A 2.4194
108 W A 2.6584
109 A A 2.2097
110 V A 2.7518
111 V A 1.7331
112 K A -0.7849
113 P A -0.9048
114 G A -1.6349
115 N A -2.4148
116 T A -2.3279
117 K A -3.1447
118 E A -3.1628
119 K A -1.7627
120 I A 1.2961
121 A A 1.8117
122 F A 3.2264
123 F A 2.9544
124 A A 1.0217
125 S A -0.1196
126 H A -1.1682
127 Q A -1.5526
128 C A -0.7615
129 S A -1.0897
130 N A -1.8537
131 R A -1.5401
132 I A 0.5338
133 G A -0.1110
134 S A 0.0685
135 M A 0.2086
136 K A -0.6879
137 I A 0.4430
138 K A -1.0180
139 S A -0.6698
140 S A -0.3464
141 W A 0.6117
142 D A -0.7546
143 I A 0.4276
144 D A -1.8594
145 G A -1.9038
146 R A -2.4527
147 A A -1.3199
148 T A -1.6375
149 K A -3.2015
150 R A -4.1618
151 R A -4.4306
152 K A -4.0819
153 K A -3.1153
154 S A -1.8612
155 G A -1.6245
156 D A -2.0348
157 L A -0.8973
158 K A -2.4402
159 K A -2.6234
160 A A -1.1777
161 K A -1.5229
162 V A -0.2341
163 Q A -1.1298
164 V A 0.0187
165 E A -2.0518
166 R A -2.2704
167 M A -1.1735
168 R A -2.9003
169 E A -2.9573
170 V A -0.6831
171 N A -1.7788
172 S A -1.6135
173 R A -1.6977
174 C A 0.0476
175 Y A 0.3920
176 Q A -1.1957
177 P A -1.0789
178 E A -1.5099
179 P A -0.0898
180 F A 1.4602
181 A A 0.8157
182 C A 0.9831
183 G A 0.6386
184 I A 1.0397
185 E A -0.9550
186 H A -0.9360
187 C A 0.2260
188 S A -0.3730
189 V A 0.3033
190 H A 0.1134
191 Y A 1.4255
192 V A 1.5218
193 S A -0.3166
194 D A -1.6636
195 S A -1.5895
196 G A -1.6165
197 D A -1.9510
198 G A -0.1463
199 V A 1.7312
200 Y A 1.4754
201 A A 0.3610
202 G A -0.6182
203 R A -1.9016
204 P A -0.8603
205 L A 0.5345
206 S A 1.3571
207 V A 3.0957
208 I A 3.3568
209 Q A 1.6898
210 M A 2.1194
211 V A 2.1367
212 A A 0.8302
213 F A 0.8628
214 L A 0.2600
215 E A -1.5755
216 Q A -1.3455
217 R A -0.6107
218 A A -0.1665
219 S A -0.0332
220 A A 0.4641
221 L A 1.7299
222 L A 1.8566
223 A A 0.5922
224 S A 0.2448
225 C A 0.3817
226 S A -0.4557
227 K A -1.9500
228 N A -1.8801
229 C A -0.7089
230 T A -1.0547
231 N A -1.4321
232 S A -0.6465
233 P A 0.1037
234 A A 1.0097
235 I A 2.5495
236 V A 2.2959
237 R A 0.3697
238 F A 1.3794
239 S A -0.0012
240 G A -0.9905
241 Q A -1.7623
242 S A -1.9138
243 R A -2.0367
244 G A -0.6229
245 V A 1.0373
246 P A 0.9066
247 A A 1.2184
248 V A 1.2870
249 S A -0.3627
250 E A -1.4127
251 S A -0.7245
252 Y A 0.7182
253 S A 0.3912
254 A A 0.0353
255 P A -0.4826
256 G A -0.3980
257 A A -0.4536
258 C A -0.8143
259 E A -2.3042
260 E A -2.6437
261 P A -1.9394
262 T A -1.7914
263 E A -3.0880
264 R A -3.3014
265 G A -2.0247
266 N A -1.7403
267 L A 0.2377
268 E A -0.5903
269 V A 0.5369
270 G A -0.9568
271 E A -2.1150
272 P A -1.9401
273 Q A -2.4901
274 S A -1.7533
275 E A -2.1462
276 P A -0.7352
277 V A 0.8671
278 R A 0.1470
279 V A 2.1274
280 L A 2.2209
281 D A 0.6798
282 M A 1.2181
283 V A 1.1047
284 A A 0.0006
285 K A -0.9423
286 L A -0.0414
287 E A -1.5902
288 S A -1.5314
289 E A -2.1204
290 C A -1.1969
291 L A -1.0973
292 K A -3.2892
293 R A -3.9403
294 Q A -3.4255
295 G A -3.2729
296 Q A -4.0244
297 R A -4.5071
298 E A -3.3883
299 P A -1.8036
300 G A -1.0791
301 S A -0.9213
302 L A 0.0496
303 S A -1.0438
304 R A -2.5503
305 N A -2.3793
306 N A -2.4944
307 S A -1.7745
308 F A -0.1267
309 R A -2.1223
310 R A -2.6303
311 N A -1.6548
312 V A 0.1811
313 G A -0.5241
314 R A -0.3251
315 V A 1.8159
316 L A 2.4855
317 L A 2.1723
318 A A 0.6747
319 N A -0.7930
320 S A -0.9573
321 T A -1.1996
322 Q A -1.7999
323 A A -1.8559
324 D A -3.2186
325 E A -3.4782
326 G A -2.8641
327 K A -3.2559
328 T A -2.4927
329 K A -3.1398
330 K A -2.4354
331 G A -0.4297
332 V A 1.6089
333 L A 1.3473
334 E A -0.7244
335 A A -0.9342
336 P A -1.5353
337 D A -2.0035
338 T A -1.3132
339 Q A -0.9538
340 V A 0.2622
341 N A -0.4208
342 P A 0.2189
343 V A 1.0462
344 G A 0.4406
345 S A 0.9541
346 V A 1.7364
347 S A 1.3166
348 V A 1.3969
349 D A -0.5358
350 C A -0.0598
351 G A -0.6698
352 P A -0.7950
353 S A -1.3187
354 R A -2.3646
355 A A -2.3489
356 D A -2.8890
357 R A -2.3487
358 C A -0.7318
359 S A -0.7124
360 P A -1.4072
361 K A -3.2296
362 E A -3.9059
363 D A -3.6154
364 Q A -2.2187
365 A A -0.7854
366 W A -0.0306
367 D A -1.4137
368 G A -1.0742
369 A A -0.9232
370 S A -1.2366
371 Q A -2.1528
372 D A -2.2250
373 C A -0.5665
374 P A -0.0977
375 P A 0.4827
376 L A 1.1975
377 P A 0.4985
378 A A 0.4436
379 G A 0.6062
380 V A 1.8205
381 S A 1.2474
382 F A 2.0939
383 H A 0.3743
384 I A 0.8303
385 D A -0.9598
386 S A -0.9718
387 A A -0.9109
388 E A -1.4927
389 L A -0.3398
390 E A -1.7685
391 P A -1.0811
392 G A -1.3453
393 S A -1.3156
394 Q A -1.2478
395 T A -0.2578
396 A A 0.0413
397 V A 0.4873
398 K A -1.6288
399 N A -2.2222
400 S A -2.0358
401 N A -2.6312
402 R A -2.2130
403 Y A -0.6139
404 D A -1.1437
405 V A 0.3443
406 E A -0.9145
407 M A -0.2202
408 T A -1.0219
409 D A -2.2068
410 E A -1.4598
411 L A 1.1819
412 V A 1.8811
413 G A 1.2423
414 L A 2.1765
415 P A 1.2389
416 F A 1.8985
417 S A 0.2941
418 S A -0.2773
419 H A -0.7044
420 T A -0.0293
421 Y A 0.6684
422 S A -0.2524
423 Q A -1.0224
424 A A -1.0632
425 S A -1.0185
426 E A -1.2034
427 L A 0.4465
428 P A -0.1754
429 T A -0.7866
430 D A -1.5140
431 A A -0.3233
432 V A 0.6157
433 D A -0.2341
434 C A 0.5245
435 M A 0.5104
436 S A -0.8305
437 R A -1.9713
438 E A -1.5851
439 L A 1.0539
440 V A 2.1285
441 S A 1.5657
442 L A 1.7728
443 T A 0.2093
444 S A -1.1056
445 R A -2.6248
446 N A -2.7335
447 P A -2.6365
448 D A -3.4164
449 Q A -3.7496
450 R A -4.2526
451 K A -3.8842
452 E A -2.8901
453 S A -0.5533
454 L A 1.5656
455 C A 2.3314
456 I A 3.1410
457 S A 2.2970
458 I A 2.8769
459 T A 1.6897
460 V A 1.8832
461 S A 0.2794
462 K A -1.1471
463 V A -0.3871
464 D A -2.6097
465 K A -3.5310
466 D A -3.4658
467 Q A -2.5918
468 P A -0.8308
469 S A 0.7732
470 I A 2.3751
471 L A 1.9398
472 N A -0.1651
473 S A -0.5008
474 C A -0.8523
475 E A -2.3150
476 D A -1.9515
477 P A -0.1864
478 V A 1.2053
479 P A 0.5867
480 G A 1.2716
481 M A 2.7851
482 L A 3.4680
483 F A 4.0758
484 F A 4.1007
485 L A 3.0703
486 P A 0.7689
487 P A -0.3233
488 G A -1.1366
489 Q A -1.6716
490 H A -1.2141
491 L A 0.4003
492 S A -0.4370
493 D A -1.0846
494 Y A 0.3826
495 S A -0.4066
496 Q A -0.6100
497 L A -0.1036
498 N A -1.7827
499 E A -2.3586
500 S A -1.4005
501 T A -0.9630
502 T A -1.5070
503 K A -2.7218
504 E A -2.8300
505 S A -1.9499
506 S A -1.7281
507 E A -2.0055
508 A A -1.1943
509 S A -0.8111
510 Q A -0.8111
511 L A -0.3851
512 E A -2.3254
513 D A -2.4471
514 A A -1.2730
515 A A -0.5767
516 G A -1.0865
517 G A -1.6186
518 D A -2.2061
519 S A -1.1925
520 A A -0.8731
521 S A -1.4920
522 E A -3.1723
523 E A -3.6920
524 K A -3.2978
525 S A -1.7002
526 G A -1.0635
527 S A -0.9169
528 A A -1.1998
529 E A -1.5822
530 P A 0.1464
531 F A 2.6331
532 V A 3.3870
533 L A 2.7150
534 P A 0.9861
535 A A 0.3197
536 S A 0.1815
537 S A 0.2239
538 V A 0.7120
539 E A -1.1274
540 S A -0.4373
541 T A 0.1465
542 L A 1.7147
543 P A 1.3943
544 V A 2.3219
545 L A 1.4455
546 E A -0.7691
547 A A -0.2010
548 S A -0.5530
549 S A -0.7489
550 W A -0.4585
551 K A -2.2908
552 K A -2.6104
553 Q A -2.1285
554 V A -0.7142
555 S A -1.1166
556 H A -2.0430
557 D A -2.1979
558 F A -0.5851
559 L A -0.8015
560 E A -2.4651
561 T A -1.9109
562 R A -1.9121
563 F A -0.4115
564 K A -1.6317
565 I A -0.4239
566 Q A -1.4092
567 Q A -1.5852
568 L A 0.0933
569 L A 0.4423
570 E A -1.9644
571 P A -1.4931
572 Q A -1.6550
573 Q A -0.8794
574 Y A 1.1957
575 M A 1.1386
576 A A 1.0723
577 F A 2.2521
578 L A 1.2981
579 P A 0.2990
580 H A -0.3091
581 H A -0.9985
582 I A -0.1148
583 M A 0.0000
584 V A -0.6017
585 K A -1.1733
586 I A 0.2160
587 F A 0.0000
588 R A -0.3687
589 L A 1.1429
590 L A 0.4611
591 P A -0.2737
592 T A -0.5601
593 K A -1.4418
594 S A -0.2643
595 L A 0.0000
596 V A 0.2718
597 A A 0.3114
598 L A 0.4649
599 K A 0.3943
600 C A 0.8833
601 T A 0.5931
602 C A 0.7287
603 C A 0.9961
604 Y A 0.8178
605 F A 0.0000
606 K A -0.0383
607 F A 0.8687
608 I A 0.0000
609 I A 0.0000
610 E A -0.6539
611 Y A 0.7416
612 Y A 0.2872
613 N A -0.5229
614 I A 0.0000
615 R A -1.2142
616 P A 0.0000
617 A A -0.3998
618 D A -0.7664
619 S A -0.9017
620 R A -2.1514
621 W A -1.0445
622 V A -1.1619
623 R A -2.4299
624 D A -1.9068
625 P A -2.3063
626 R A -2.8211
627 Y A -2.3364
628 R A -3.6901
629 E A -3.3985
630 D A -2.8169
631 P A -2.6320
632 C A 0.0000
633 K A -2.8564
634 Q A -2.0820
635 C A -1.9920
636 K A -3.2340
637 K A -2.4433
638 K A -2.4132
639 Y A -0.8300
640 V A 0.2987
641 K A -1.1934
642 G A 0.0000
643 D A -0.5161
644 V A 0.0000
645 S A -0.2423
646 L A -0.4377
647 C A 0.0000
648 R A -1.5162
649 W A -0.1579
650 H A -0.9408
651 P A -0.7069
652 K A -0.4851
653 P A 0.0072
654 Y A -0.6335
655 C A -0.1902
656 Q A -0.4466
657 A A 0.5451
658 L A 1.5386
659 P A 0.8528
660 Y A 1.4133
661 G A 0.7036
662 P A -0.1054
663 G A 0.0000
664 Y A -1.1884
665 W A 0.0000
666 M A 0.1176
667 C A -0.0683
668 C A -0.2085
669 H A -1.4728
670 R A -2.6665
671 S A -2.2286
672 Q A -2.7214
673 K A -2.7091
674 G A -1.7428
675 F A -1.2336
676 P A -1.2884
677 G A 0.0000
678 C A -0.5292
679 K A -1.3859
680 L A 0.3362
681 G A -0.4979
682 L A -0.6797
683 H A -1.5113
684 D A -2.4683
685 N A -1.2665
686 H A -0.8895
687 W A 1.1284
688 V A 2.0419
689 P A 0.9240
690 A A 0.5847
691 C A 0.6994
692 H A -0.7514
693 S A -0.3881
694 F A 0.8980
695 N A -1.0489
696 R A -1.6904
697 A A -0.5011
698 I A 0.4718
699 H A -1.5184
700 K A -2.4605
701 K A -2.9501
702 A A -2.1910
703 K A -2.3083
704 G A -1.7806
705 T A -1.5619
706 E A -2.3320
707 A A -2.2929
708 E A -3.6163
709 E A -3.5147
710 E A -2.6553
711 Y A 0.0163
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Laboratory of Theory of Biopolymers 2018