Project name: 501820663d193eb

Status: done

Started: 2026-07-25 16:56:58
Settings
Chain sequence(s) A: MKKRIPTLLATMIATALYSQQGLAADLASQCMLGVPSYDRPLVQGDTNDLPVTINADHAKGDYPDDAVFTGSVDIMQGNSRLQADEVQLHQKEAPGQPEPVRTVDALGNVHYDDNQVILKGPKGWANLNTKDTNVWEGDYQMVGRQGRGKADLMKQRGENRYTILDNGSFTSCLPGSDTWSVVGSEIIHDREEQVAEIWNARFKVGPVPIFYSPYLQLPVGDKRRSGFLIPNAKYTTTNYFEFYLPYYWNIAPNMDATITPHYMHRRGNIMWENEFRYLSQAGAGLMELDYLPSDKVYEDEHPNDDSSRRWLFYWNHSGVMDQVWRFNVDYTKVSDPSYFNDFDNKYGSSTDGYATQKFSVGYAVQNFNATVSTKQFQVFSEQNTSSYSAEPQLDVNYYQNDVGPFDTRIYGQAVHFVNTRDDMPEATRVHLEPTINLPLSNNWGSINTEAKFLATHYQQTNLDWYNSRNTTKLDESVNRVMPQFKVDGKMVFERDMEMLAPGYTQTLEPRAQYLYVPYRDQSDIYNYDSSLLQSDYSGLFRDRTYGGLDRIASANQVTTGVTSRIYDDAAVERFNISVGQIYYFTESRTGDDNITWENDDKTGSLVWAGDTYWRISERWGLRGGIQYDTRLDNVATSNSSIEYRRDEDRLVQLNYHYASPEYIQATLPKYYSTAEQYKNGISQVGAVASRPIADRWSIVGAYYYDTNANKQADSMLGVQYSSCCYAIRVGYERKLNGWDNDKQHAVYDNAIGFNIELRGLSSNYGLGTQEMLRSNILPYQNTL
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:10)
Show buried residues

Minimal score value
-4.7985
Maximal score value
3.5
Average score
-0.3868
Total score value
-303.2372

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 -0.3513
2 K A -2.0839
3 K A -2.4357
4 R A -1.4918
5 I A 1.0025
6 P A 0.4240
7 T A 0.6858
8 L A 2.0862
9 L A 2.0088
10 A A 1.5083
11 T A 1.6108
12 M A 2.1359
13 I A 1.8574
14 A A 1.4592
15 T A 1.1058
16 A A 1.2854
17 L A 1.5359
18 Y A 1.2890
19 S A -0.1326
20 Q A -1.2548
21 Q A -1.5154
22 G A -0.5834
23 L A 0.4107
24 A A -0.4274
25 A A -0.8670
26 D A -1.9891
27 L A 0.0000
28 A A -0.6969
29 S A -0.4053
30 Q A -0.4463
31 C A 0.0000
32 M A 0.8399
33 L A 1.5528
34 G A 0.5357
35 V A 0.0000
36 P A -0.3276
37 S A -0.7316
38 Y A -0.9351
39 D A -1.7403
40 R A -0.7997
41 P A -0.0351
42 L A 1.0113
43 V A 0.3693
44 Q A -1.0887
45 G A -1.8117
46 D A -2.7077
47 T A -1.9036
48 N A -1.8103
49 D A -2.3804
50 L A -0.9607
51 P A -0.2573
52 V A 0.3423
53 T A 0.1379
54 I A -0.0943
55 N A -1.6210
56 A A -1.9529
57 D A -2.7226
58 H A -2.3415
59 A A -1.6836
60 K A -2.2721
61 G A -2.4180
62 D A -2.6700
63 Y A -1.0706
64 P A -1.8106
65 D A -3.6374
66 D A -3.2944
67 A A -1.8081
68 V A -0.8828
69 F A -1.2030
70 T A -1.5894
71 G A -1.8382
72 S A -1.7947
73 V A 0.0000
74 D A -1.1272
75 I A 0.0000
76 M A 0.1559
77 Q A 0.0000
78 G A -0.3989
79 N A -0.1189
80 S A -0.2927
81 R A -0.4185
82 L A 0.0000
83 Q A -1.2742
84 A A 0.0000
85 D A -2.0304
86 E A -1.2514
87 V A 0.0000
88 Q A -0.7174
89 L A 0.0000
90 H A -1.8702
91 Q A -2.6360
92 K A -3.5506
93 E A -3.5864
94 A A -2.1444
95 P A -1.6691
96 G A -1.6806
97 Q A -2.3597
98 P A -1.9258
99 E A -2.6493
100 P A -2.6042
101 V A -1.3464
102 R A -1.4168
103 T A -0.7463
104 V A 0.0000
105 D A -0.4035
106 A A 0.0000
107 L A -0.4766
108 G A -1.2539
109 N A -2.1118
110 V A 0.0000
111 H A -1.4972
112 Y A 0.0000
113 D A -0.5858
114 D A 0.0000
115 N A -0.6738
116 Q A -0.9882
117 V A 0.0000
118 I A -0.5348
119 L A 0.0000
120 K A -2.2918
121 G A -2.2098
122 P A -1.5452
123 K A -1.2663
124 G A 0.0000
125 W A -0.0555
126 A A 0.0000
127 N A -0.3385
128 L A -0.1530
129 N A -0.8333
130 T A -1.0347
131 K A -1.4171
132 D A -1.1817
133 T A 0.0000
134 N A -0.2633
135 V A 0.0000
136 W A -1.7358
137 E A -3.3054
138 G A -2.6835
139 D A -2.6480
140 Y A 0.0000
141 Q A -1.0322
142 M A 0.0000
143 V A 0.0000
144 G A -0.8914
145 R A -0.9294
146 Q A 0.0000
147 G A 0.0000
148 R A -0.8797
149 G A 0.0000
150 K A -3.1438
151 A A 0.0000
152 D A -3.1371
153 L A -1.8287
154 M A 0.0000
155 K A -0.1699
156 Q A 0.0000
157 R A -1.3622
158 G A -1.7295
159 E A -2.6457
160 N A -1.6870
161 R A -1.7394
162 Y A -0.7005
163 T A 0.0000
164 I A -0.0603
165 L A 0.0000
166 D A -1.8341
167 N A -2.4969
168 G A 0.0000
169 S A -1.2928
170 F A 0.0000
171 T A 0.0000
172 S A 0.0000
173 C A 0.0000
174 L A -0.1438
175 P A -0.7941
176 G A -0.9964
177 S A -1.2608
178 D A -1.9282
179 T A -0.7795
180 W A 0.0000
181 S A -0.2862
182 V A 0.0000
183 V A -0.5976
184 G A 0.0000
185 S A -1.3340
186 E A -0.9872
187 I A 0.0000
188 I A 0.2131
189 H A 0.0000
190 D A 0.0000
191 R A -1.6076
192 E A -2.5706
193 E A -2.4763
194 Q A -2.2474
195 V A 0.0000
196 A A 0.0000
197 E A -0.2224
198 I A 0.0000
199 W A -0.0440
200 N A -0.4250
201 A A 0.0000
202 R A 0.7074
203 F A 1.5907
204 K A 1.3639
205 V A 1.6021
206 G A 0.3048
207 P A 0.6152
208 V A 2.3647
209 P A 2.1833
210 I A 3.5000
211 F A 3.4665
212 Y A 2.0518
213 S A 0.8626
214 P A 0.0828
215 Y A 0.4132
216 L A 0.5601
217 Q A -0.0257
218 L A 0.0000
219 P A -1.3553
220 V A -0.8488
221 G A -1.9626
222 D A -2.9812
223 K A -3.2464
224 R A -2.9130
225 R A -1.4728
226 S A 0.3082
227 G A 1.1691
228 F A 3.0539
229 L A 2.5560
230 I A 2.1394
231 P A 1.4837
232 N A 0.6438
233 A A 1.1715
234 K A 1.2903
235 Y A 2.0969
236 T A 0.0000
237 T A 0.3681
238 T A 0.0381
239 N A 0.0000
240 Y A 1.0514
241 F A 1.7722
242 E A 0.0000
243 F A 1.3165
244 Y A 1.0875
245 L A 1.7205
246 P A 1.8103
247 Y A 2.2141
248 Y A 1.4959
249 W A 1.3384
250 N A -0.0325
251 I A 0.7233
252 A A 0.1986
253 P A -0.5084
254 N A -0.0687
255 M A 0.6576
256 D A 0.0000
257 A A 0.7771
258 T A 0.8470
259 I A 1.3192
260 T A 0.0000
261 P A 1.0265
262 H A 0.0000
263 Y A 1.1383
264 M A 0.0000
265 H A -0.4491
266 R A -1.1676
267 R A 0.0000
268 G A -1.1968
269 N A -0.5006
270 I A 0.9645
271 M A 0.0000
272 W A 1.1510
273 E A 0.4987
274 N A 0.4967
275 E A 0.3391
276 F A 0.6894
277 R A 0.1338
278 Y A 0.8090
279 L A 0.9894
280 S A 0.0027
281 Q A -0.8397
282 A A -0.1537
283 G A 0.3261
284 A A 0.3815
285 G A 0.1887
286 L A 0.4436
287 M A 0.6978
288 E A 0.0000
289 L A 1.3800
290 D A 0.0000
291 Y A 0.8335
292 L A 0.0000
293 P A -0.5020
294 S A -1.4323
295 D A 0.0000
296 K A -3.4267
297 V A -2.5333
298 Y A 0.0000
299 E A -4.7985
300 D A -4.3165
301 E A -3.9252
302 H A -3.6286
303 P A -3.3444
304 N A -3.4022
305 D A -4.1314
306 D A -3.3999
307 S A -2.5652
308 S A -3.1460
309 R A -2.4876
310 R A 0.0000
311 W A 0.3306
312 L A 0.0000
313 F A 1.0186
314 Y A 0.6073
315 W A 0.2786
316 N A -0.6061
317 H A 0.0000
318 S A -0.1657
319 G A 0.0000
320 V A 0.9148
321 M A -0.2038
322 D A -1.8063
323 Q A -1.0350
324 V A -0.0079
325 W A 0.7883
326 R A 0.3003
327 F A 0.7567
328 N A -0.4387
329 V A -0.3104
330 D A -0.9698
331 Y A -0.2920
332 T A 0.0000
333 K A -0.0408
334 V A 0.0000
335 S A -0.3027
336 D A 0.0000
337 P A -0.5028
338 S A -0.6149
339 Y A 0.0000
340 F A 0.0000
341 N A -1.0225
342 D A -0.7955
343 F A 0.0000
344 D A -1.6118
345 N A -1.7067
346 K A -2.0248
347 Y A -0.8338
348 G A -0.9583
349 S A -1.2478
350 S A -0.8906
351 T A -0.5472
352 D A -0.7533
353 G A -0.1154
354 Y A 1.1328
355 A A 0.0000
356 T A 0.0635
357 Q A 0.0000
358 K A -0.7358
359 F A 0.3328
360 S A 0.5387
361 V A 1.4485
362 G A 0.0000
363 Y A 1.3362
364 A A 0.5785
365 V A 0.4310
366 Q A -0.8384
367 N A -0.8635
368 F A 0.6522
369 N A 0.4917
370 A A 1.0425
371 T A 1.0063
372 V A 1.6222
373 S A 0.0000
374 T A -0.1839
375 K A -0.8336
376 Q A -0.4410
377 F A 0.5261
378 Q A 0.5470
379 V A 0.5357
380 F A -0.0275
381 S A -1.2485
382 E A -2.6312
383 Q A -2.6379
384 N A -2.3152
385 T A -1.3223
386 S A -0.9134
387 S A -0.1001
388 Y A -0.3631
389 S A 0.0000
390 A A 0.0000
391 E A -0.7838
392 P A -0.3230
393 Q A 0.0301
394 L A 1.1344
395 D A 0.4377
396 V A 1.2173
397 N A 0.7031
398 Y A 1.0027
399 Y A -0.2785
400 Q A -1.0516
401 N A -2.1775
402 D A -2.0477
403 V A -0.0930
404 G A -0.5622
405 P A -0.2499
406 F A 0.4312
407 D A -0.8349
408 T A 0.0025
409 R A -0.0608
410 I A 1.8121
411 Y A 1.0984
412 G A 1.2481
413 Q A 0.0000
414 A A 0.8929
415 V A 0.0000
416 H A -0.4577
417 F A 0.0000
418 V A -0.5899
419 N A -0.8613
420 T A -0.9246
421 R A -1.7548
422 D A -2.4606
423 D A -1.9432
424 M A 0.0000
425 P A 0.0000
426 E A -1.1913
427 A A 0.0000
428 T A -0.2932
429 R A 0.0000
430 V A 1.2986
431 H A 0.0000
432 L A 2.1510
433 E A 0.0000
434 P A 1.3115
435 T A 1.1315
436 I A 1.6876
437 N A 0.5823
438 L A 0.9680
439 P A 0.9705
440 L A 1.4470
441 S A -0.0110
442 N A -1.1524
443 N A -1.1938
444 W A 0.6107
445 G A 0.5784
446 S A 0.3604
447 I A 1.1970
448 N A 0.5117
449 T A 0.9000
450 E A 0.6066
451 A A 1.0976
452 K A 0.9783
453 F A 1.9776
454 L A 0.0000
455 A A 0.9778
456 T A 0.0000
457 H A -0.2507
458 Y A 0.0000
459 Q A -1.5368
460 Q A 0.0000
461 T A -1.7278
462 N A -2.0919
463 L A -2.1557
464 D A -2.4563
465 W A -1.6335
466 Y A -1.6703
467 N A -2.4016
468 S A -1.9732
469 R A -2.6581
470 N A -1.9501
471 T A -1.2321
472 T A -1.6182
473 K A -2.8811
474 L A 0.0000
475 D A -3.1803
476 E A -3.1851
477 S A -2.1700
478 V A 0.0000
479 N A -1.1999
480 R A 0.0000
481 V A 0.7485
482 M A 0.0000
483 P A 0.9043
484 Q A 0.0000
485 F A 1.5417
486 K A 0.6074
487 V A 0.7789
488 D A -0.0255
489 G A 0.1632
490 K A -0.0420
491 M A 1.2903
492 V A 1.7125
493 F A 1.5327
494 E A -1.4794
495 R A -2.5830
496 D A -2.8860
497 M A -1.3067
498 E A -1.6124
499 M A 0.6268
500 L A 1.2925
501 A A 0.1386
502 P A -1.0378
503 G A -1.4536
504 Y A -0.9667
505 T A -1.8911
506 Q A -0.9929
507 T A -0.3174
508 L A 1.2614
509 E A 0.0000
510 P A 0.7708
511 R A -0.1748
512 A A 0.0475
513 Q A 0.0000
514 Y A 0.9419
515 L A 0.0000
516 Y A 1.1668
517 V A 0.0000
518 P A 0.1408
519 Y A -0.7833
520 R A -1.8480
521 D A -2.6425
522 Q A 0.0000
523 S A -1.8040
524 D A -2.1733
525 I A 0.0000
526 Y A -0.8515
527 N A -0.8938
528 Y A 0.0000
529 D A -1.0987
530 S A 0.0000
531 S A -0.2398
532 L A 0.3910
533 L A -0.0859
534 Q A -1.1689
535 S A -0.8793
536 D A -1.2586
537 Y A -0.3816
538 S A -0.6838
539 G A -1.0558
540 L A 0.0000
541 F A 0.0000
542 R A -0.9691
543 D A -0.4966
544 R A -0.4914
545 T A -0.2688
546 Y A -0.0749
547 G A -0.3373
548 G A -0.6998
549 L A 0.0000
550 D A 0.0000
551 R A 0.0000
552 I A 0.0000
553 A A -0.9999
554 S A 0.0000
555 A A 0.0000
556 N A 0.8536
557 Q A 0.0000
558 V A 1.0728
559 T A 0.0000
560 T A 0.2944
561 G A 0.4305
562 V A 1.3127
563 T A 0.0000
564 S A 0.9365
565 R A -0.0259
566 I A 0.0133
567 Y A -0.2915
568 D A -0.7128
569 D A -1.7545
570 A A -0.6428
571 A A -0.2539
572 V A 0.1228
573 E A -0.2678
574 R A 0.0294
575 F A 0.6888
576 N A 0.3264
577 I A 1.3131
578 S A 0.0000
579 V A 1.5453
580 G A 0.0000
581 Q A 0.5390
582 I A 0.0000
583 Y A 1.2361
584 Y A 0.0000
585 F A 1.4436
586 T A 0.0639
587 E A -1.1220
588 S A -0.9601
589 R A -2.0678
590 T A 0.0000
591 G A -2.1260
592 D A -1.9011
593 D A -2.0094
594 N A -1.7006
595 I A -0.8882
596 T A -1.2271
597 W A -1.7611
598 E A -3.0498
599 N A -3.0677
600 D A -3.1755
601 D A -3.0947
602 K A -2.2233
603 T A -0.6459
604 G A 0.0911
605 S A 0.2911
606 L A 0.0000
607 V A 0.0000
608 W A 0.9440
609 A A 0.0000
610 G A 0.8192
611 D A -0.2713
612 T A 0.3636
613 Y A 0.2921
614 W A 1.0945
615 R A 0.0323
616 I A 0.8744
617 S A -0.6915
618 E A -2.3471
619 R A -2.1697
620 W A -0.1109
621 G A 0.0000
622 L A 0.7737
623 R A -0.9135
624 G A -0.4607
625 G A -0.2517
626 I A 1.2682
627 Q A 0.0000
628 Y A 0.5965
629 D A 0.0000
630 T A -1.4500
631 R A -2.3216
632 L A 0.0000
633 D A -2.5189
634 N A -1.2423
635 V A 0.3792
636 A A 0.0000
637 T A 0.2874
638 S A 0.2940
639 N A -0.8488
640 S A -0.3369
641 S A -0.0107
642 I A 0.9687
643 E A 0.0000
644 Y A -0.1654
645 R A -2.0015
646 R A -2.7891
647 D A -2.6829
648 E A -2.8837
649 D A -1.9774
650 R A -1.7331
651 L A 0.0000
652 V A 0.4385
653 Q A 0.0000
654 L A 1.2726
655 N A 0.3921
656 Y A 0.6223
657 H A -0.1316
658 Y A 0.6742
659 A A 0.0000
660 S A 0.0000
661 P A -0.8148
662 E A -1.5977
663 Y A -0.3806
664 I A -0.2834
665 Q A -1.1462
666 A A 0.0000
667 T A 0.0923
668 L A 0.5958
669 P A -0.3044
670 K A -1.0572
671 Y A 0.8372
672 Y A 0.4235
673 S A 0.0000
674 T A -0.8867
675 A A -0.9580
676 E A -2.5084
677 Q A -1.8037
678 Y A -0.4607
679 K A -2.2995
680 N A -2.0737
681 G A -0.5645
682 I A 1.0740
683 S A 0.0000
684 Q A 0.1301
685 V A 1.1617
686 G A 0.0000
687 A A 0.8538
688 V A 0.0000
689 A A 0.3685
690 S A 0.0000
691 R A -0.0762
692 P A 0.3735
693 I A 1.6573
694 A A 0.1765
695 D A -1.7870
696 R A -1.1996
697 W A 0.6462
698 S A 0.0000
699 I A 1.5679
700 V A 0.0000
701 G A 0.8124
702 A A 0.0000
703 Y A 0.7639
704 Y A 0.0000
705 Y A -0.1984
706 D A -0.7854
707 T A -0.8284
708 N A -1.3554
709 A A -1.4641
710 N A -2.0941
711 K A -1.8554
712 Q A -0.8060
713 A A -0.1782
714 D A 0.0000
715 S A 0.3836
716 M A 0.0000
717 L A 1.9033
718 G A 0.0000
719 V A 1.7314
720 Q A 0.0000
721 Y A 0.7027
722 S A 0.0000
723 S A -0.1123
724 C A 0.0000
725 C A 0.0000
726 Y A 0.7743
727 A A 0.0000
728 I A 1.8485
729 R A 1.3173
730 V A 1.8776
731 G A 1.3071
732 Y A 1.4828
733 E A 0.2114
734 R A -0.1970
735 K A 0.0000
736 L A 0.5509
737 N A 0.1707
738 G A 0.0126
739 W A -0.8959
740 D A -2.1369
741 N A -3.4824
742 D A -3.6981
743 K A -3.6912
744 Q A -3.4966
745 H A -2.0982
746 A A -0.4137
747 V A 0.7890
748 Y A 0.5070
749 D A -0.2210
750 N A -0.0195
751 A A 0.5781
752 I A 1.8482
753 G A 1.0587
754 F A 1.9925
755 N A 0.9066
756 I A 2.2394
757 E A 0.9031
758 L A 0.8268
759 R A 0.0000
760 G A -0.1600
761 L A -0.3623
762 S A -0.9764
763 S A -1.1780
764 N A -1.4320
765 Y A -0.9415
766 G A -1.2013
767 L A -0.8041
768 G A -1.1995
769 T A 0.0000
770 Q A -2.1978
771 E A -2.5651
772 M A -1.2254
773 L A 0.0000
774 R A -2.7361
775 S A -1.8598
776 N A 0.0000
777 I A -0.1899
778 L A -0.0192
779 P A -1.3280
780 Y A 0.0000
781 Q A -1.9155
782 N A -1.4401
783 T A -0.6121
784 L A -0.2084
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Laboratory of Theory of Biopolymers 2018