Project name: McSUS

Status: done

Started: 2026-05-14 03:51:49
Settings
Chain sequence(s) A: MSAGADSPSSQPFLASPRGVITPRTFTRSLSFAGGTPSEILKAGLVHSRNELVLLFSRCMAKSKADKPILLPHIIMDELCAVCDECNNPMLKSGEIAAILKTVQEAVVIAPRIAFALRPTMGEWYYVRVSVEDMRVEEMTAAHYLAFKEKLVPLDQDRHGYDPFVLELDLKPFGAHQPKISLQSHIGNGVSFLNRTLSAKMFSQNANAEGSQLMLDFLREFKHGGEKLLLSPRVNSVQKLRHSLLRADRLLEKHEDEDPLSVVQGIDELGFLPGWGNTVGRVRESFQLLLDIIQAPDADTLEKFLARLPLMVKVVILSPHGYFGQTNVLGMPDTGGQVVYILDQVRAMEREMQQRLDEAGLQNVKADVVVLTRLIPDAHGTSCNERLEPISGCQNARILRVPFRDSEGRILNHWVSRFDLWPYLERFTIDATKEILAEMGGKPDFIIGNYSDGNLVATLMSHRMNVTQCNIAHALEKTKYDDADIYWQKLEDKYHFSCQFTADLIAMNSADFIVTSTYQEIAGHEEMVGQYESYKSFTMPQLYRVVEGIDIYNPKFNIVSPGADLDIYFPYQEKERRLTGLHKDIEALLFDPDFKGTVGQLEDRDKPILFSMARLDKVKNLTGLAEWYAGNQRLRGLVNLVIVGGVIDPAATMDREEAAECEHMHELVEKYKMHGTFRWIVAQKNRVRNGELYRYIADTRGAFAQPALYEAFGLTVIEAMTCGLPTFATNHGGPSEIIKHKKSGFHIDPYHGAEAADLMADFFERSQKEPSHWTKISEAAQERIFSRYTWSIYAKRLVTLSHVYTFWKHVTSLESRETKRYLEMFYILQMRKLVAKMSEETVEKEKAAAEAGPAGPPKVGFGAM
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:18:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:30)
Show buried residues

Minimal score value
-4.4228
Maximal score value
2.2269
Average score
-0.8657
Total score value
-747.9476

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 0.9098
2 S A 0.2077
3 A A -0.2090
4 G A -0.8418
5 A A -1.1422
6 D A -2.0758
7 S A -1.3312
8 P A -1.1305
9 S A -1.0999
10 S A -0.7963
11 Q A -0.7875
12 P A 0.4699
13 F A 2.2269
14 L A 2.1728
15 A A 0.8578
16 S A -0.4840
17 P A -1.1008
18 R A -1.8832
19 G A -1.0337
20 V A 0.2925
21 I A 0.3796
22 T A -0.1309
23 P A -0.5610
24 R A -1.3551
25 T A -0.7261
26 F A -0.4648
27 T A -0.7796
28 R A -1.4463
29 S A -0.4924
30 L A 0.2155
31 S A -0.0349
32 F A -0.0801
33 A A -0.2618
34 G A -1.0583
35 G A -0.7849
36 T A -0.8829
37 P A 0.0000
38 S A 0.0000
39 E A -2.2724
40 I A 0.0000
41 L A 0.0000
42 K A -2.2963
43 A A -1.1562
44 G A 0.0000
45 L A 0.0000
46 V A 0.3250
47 H A -0.9815
48 S A -1.2159
49 R A -2.0473
50 N A -1.7482
51 E A -1.4562
52 L A 0.0000
53 V A -0.5065
54 L A -0.0342
55 L A 0.0000
56 F A 0.0000
57 S A -0.4318
58 R A -0.7181
59 C A 0.0000
60 M A -0.5116
61 A A -0.8250
62 K A -1.5647
63 S A -1.6384
64 K A -2.4098
65 A A -1.8609
66 D A -2.8957
67 K A -3.0903
68 P A -1.5226
69 I A 0.0000
70 L A 0.0000
71 L A 0.4997
72 P A -0.9857
73 H A -1.3647
74 I A -0.7548
75 I A 0.0000
76 M A -1.3531
77 D A -1.8353
78 E A 0.0000
79 L A 0.0000
80 C A -1.3949
81 A A -1.7330
82 V A 0.0000
83 C A 0.0000
84 D A -3.2655
85 E A -3.0516
86 C A -2.1249
87 N A -2.4438
88 N A -1.5899
89 P A -1.1825
90 M A -0.0154
91 L A 0.0000
92 K A -1.5167
93 S A -0.9654
94 G A -1.1546
95 E A -2.0336
96 I A 0.0000
97 A A 0.0000
98 A A -1.2892
99 I A 0.0000
100 L A 0.0000
101 K A -2.5533
102 T A -1.4527
103 V A 0.0000
104 Q A -1.0526
105 E A -0.2208
106 A A 0.0000
107 V A 0.0000
108 V A 0.0000
109 I A 0.1293
110 A A -0.1741
111 P A -0.6914
112 R A -1.0810
113 I A 0.0000
114 A A 0.0000
115 F A 0.0000
116 A A 0.0000
117 L A 0.0000
118 R A 0.0000
119 P A -0.5503
120 T A -0.6151
121 M A 0.0000
122 G A -0.5088
123 E A -0.6636
124 W A -0.1089
125 Y A 0.0538
126 Y A 0.0000
127 V A 0.0000
128 R A -1.7576
129 V A 0.0000
130 S A 0.0000
131 V A -1.3293
132 E A -2.5181
133 D A -2.3373
134 M A -2.3149
135 R A -3.0828
136 V A -2.6324
137 E A -3.1753
138 E A -2.3014
139 M A -1.2573
140 T A -0.6576
141 A A -0.3618
142 A A -0.6916
143 H A -1.1183
144 Y A 0.0000
145 L A 0.0000
146 A A -0.4178
147 F A 0.0000
148 K A 0.0000
149 E A 0.0000
150 K A -0.9635
151 L A -0.4574
152 V A -0.4332
153 P A -1.3834
154 L A -2.3803
155 D A -3.0844
156 Q A -3.4858
157 D A -3.7280
158 R A -3.6836
159 H A -2.7590
160 G A 0.0000
161 Y A -0.7144
162 D A -0.4759
163 P A 0.5388
164 F A 1.8088
165 V A 0.8017
166 L A 0.3622
167 E A -0.5734
168 L A 0.0000
169 D A -1.3729
170 L A 0.0000
171 K A -2.1049
172 P A -1.2974
173 F A -1.1186
174 G A -1.5144
175 A A -1.1862
176 H A -1.3550
177 Q A -1.3701
178 P A -1.2367
179 K A -1.9333
180 I A 0.0000
181 S A -0.2082
182 L A 0.6600
183 Q A 0.1898
184 S A -0.0958
185 H A -0.1854
186 I A 0.0000
187 G A 0.0000
188 N A -0.3026
189 G A 0.0000
190 V A 0.0000
191 S A -0.9053
192 F A -0.7603
193 L A 0.0000
194 N A 0.0000
195 R A -2.4870
196 T A -1.4124
197 L A -0.9398
198 S A 0.0000
199 A A -1.5983
200 K A -2.1807
201 M A -1.3228
202 F A 0.0000
203 S A -1.8055
204 Q A -2.0952
205 N A -2.3792
206 A A -2.0357
207 N A -1.8971
208 A A -1.4419
209 E A -2.0329
210 G A 0.0000
211 S A 0.0000
212 Q A -1.2136
213 L A -0.4252
214 M A 0.0000
215 L A 0.0000
216 D A -1.3511
217 F A 0.0000
218 L A 0.0000
219 R A -2.1225
220 E A -2.5721
221 F A -2.0953
222 K A -3.1341
223 H A -2.1061
224 G A -1.8620
225 G A -2.1472
226 E A -2.8922
227 K A -2.4589
228 L A 0.0000
229 L A 0.0000
230 L A 0.0000
231 S A -1.7040
232 P A -1.8401
233 R A -2.7783
234 V A 0.0000
235 N A -2.5330
236 S A -1.9705
237 V A -1.5258
238 Q A -2.2989
239 K A -2.7380
240 L A 0.0000
241 R A -1.8193
242 H A -2.1879
243 S A 0.0000
244 L A 0.0000
245 L A -1.5151
246 R A -2.4775
247 A A 0.0000
248 D A -2.6081
249 R A -3.3594
250 L A -2.3470
251 L A 0.0000
252 E A -3.9253
253 K A -3.5589
254 H A -3.3221
255 E A -3.9777
256 D A -3.9659
257 E A -3.4250
258 D A -2.4782
259 P A -1.3148
260 L A -0.6750
261 S A -0.2174
262 V A 0.0543
263 V A 0.0000
264 Q A -1.6455
265 G A -1.9467
266 I A 0.0000
267 D A -2.7834
268 E A -2.9732
269 L A -2.1062
270 G A 0.0000
271 F A 0.0000
272 L A -0.7660
273 P A -0.6154
274 G A 0.0000
275 W A 0.0000
276 G A 0.0000
277 N A -1.4722
278 T A -2.0068
279 V A 0.0000
280 G A -2.7880
281 R A -2.4623
282 V A 0.0000
283 R A -2.3142
284 E A -2.1393
285 S A 0.0000
286 F A 0.0000
287 Q A -1.5407
288 L A -1.2141
289 L A 0.0000
290 L A 0.0000
291 D A -1.4067
292 I A 0.0000
293 I A -1.0045
294 Q A -1.5016
295 A A -1.1421
296 P A -1.2100
297 D A -2.2165
298 A A -2.2787
299 D A -2.8847
300 T A -1.9411
301 L A 0.0000
302 E A -2.0148
303 K A -1.9940
304 F A 0.0000
305 L A 0.0000
306 A A -0.9646
307 R A -1.1990
308 L A 0.0000
309 P A 0.0000
310 L A 0.0000
311 M A 0.0000
312 V A 0.0000
313 K A -1.1905
314 V A 0.0000
315 V A 0.0000
316 I A 0.0000
317 L A 0.0000
318 S A 0.0000
319 P A 0.0000
320 H A 0.0000
321 G A 0.0000
322 Y A 0.0000
323 F A 0.0000
324 G A 0.0000
325 Q A -0.3948
326 T A -0.5972
327 N A -1.1335
328 V A 0.0000
329 L A 0.9086
330 G A 0.9180
331 M A 0.0000
332 P A 0.6322
333 D A -0.2550
334 T A 0.0000
335 G A 0.2703
336 G A -0.1869
337 Q A -0.2630
338 V A 0.0000
339 V A 0.3294
340 Y A 0.0922
341 I A 0.0000
342 L A 0.0000
343 D A -0.2987
344 Q A 0.0000
345 V A 0.0000
346 R A -1.1614
347 A A -0.9389
348 M A 0.0000
349 E A 0.0000
350 R A -2.2398
351 E A 0.0000
352 M A 0.0000
353 Q A -2.2116
354 Q A -2.1837
355 R A -1.7149
356 L A 0.0000
357 D A -2.3266
358 E A -1.9164
359 A A 0.0000
360 G A -1.4699
361 L A 0.0000
362 Q A -2.6487
363 N A -2.2844
364 V A -1.8511
365 K A -2.6502
366 A A 0.0000
367 D A -1.0659
368 V A 0.0000
369 V A 0.0000
370 V A 0.0000
371 L A 0.0000
372 T A 0.0000
373 R A 0.0000
374 L A -0.8582
375 I A 0.0000
376 P A -1.6132
377 D A -1.8861
378 A A 0.0000
379 H A -1.7004
380 G A -1.4223
381 T A 0.0000
382 S A -1.6250
383 C A 0.0000
384 N A -2.6656
385 E A -2.5596
386 R A -1.6608
387 L A -0.9117
388 E A -0.9455
389 P A -0.6964
390 I A 0.0000
391 S A -0.8295
392 G A -1.0857
393 C A -1.2561
394 Q A -1.9532
395 N A -1.3815
396 A A 0.0000
397 R A -0.5444
398 I A 0.0000
399 L A 0.0000
400 R A 0.0000
401 V A 0.0000
402 P A 0.0000
403 F A 0.0000
404 R A -1.6392
405 D A -1.7962
406 S A -1.7984
407 E A -2.6349
408 G A -2.1207
409 R A -2.2574
410 I A -0.4275
411 L A -0.5605
412 N A -1.3676
413 H A -1.1939
414 W A -0.5353
415 V A -0.2808
416 S A -0.4463
417 R A -0.3648
418 F A -0.7995
419 D A -1.1768
420 L A 0.0000
421 W A 0.0000
422 P A -1.0175
423 Y A -0.6005
424 L A 0.0000
425 E A -0.8066
426 R A -1.0417
427 F A 0.0000
428 T A 0.0000
429 I A -0.1561
430 D A -0.7651
431 A A 0.0000
432 T A -1.1746
433 K A -1.8798
434 E A -1.3610
435 I A 0.0000
436 L A -1.0859
437 A A -1.1024
438 E A -1.3453
439 M A 0.0000
440 G A -1.0636
441 G A -1.4511
442 K A -2.2640
443 P A 0.0000
444 D A -1.4296
445 F A 0.0000
446 I A 0.0000
447 I A 0.0000
448 G A 0.0000
449 N A 0.0000
450 Y A 0.0140
451 S A 0.0000
452 D A 0.0000
453 G A 0.0000
454 N A 0.0000
455 L A 0.0000
456 V A 0.0000
457 A A 0.0000
458 T A 0.0000
459 L A 0.0000
460 M A 0.0000
461 S A 0.0000
462 H A -1.8111
463 R A -2.0028
464 M A 0.0000
465 N A -2.0808
466 V A -1.3676
467 T A 0.0000
468 Q A 0.0000
469 C A 0.0000
470 N A 0.0000
471 I A 0.0000
472 A A 0.0000
473 H A -0.2490
474 A A -0.3775
475 L A 0.0000
476 E A 0.0000
477 K A -1.0960
478 T A -1.3571
479 K A -2.1239
480 Y A -1.5905
481 D A -2.4349
482 D A -1.9776
483 A A 0.0000
484 D A -0.6742
485 I A 0.0000
486 Y A -0.8531
487 W A -0.9942
488 Q A -1.9956
489 K A -2.4543
490 L A -1.8401
491 E A -2.2010
492 D A -3.3756
493 K A -2.9221
494 Y A -1.5610
495 H A 0.0000
496 F A 0.0000
497 S A 0.0000
498 C A 0.0000
499 Q A 0.0000
500 F A 0.0000
501 T A 0.0000
502 A A 0.0000
503 D A 0.0000
504 L A 0.0000
505 I A 0.0000
506 A A 0.0000
507 M A 0.0000
508 N A -0.4011
509 S A -0.7489
510 A A 0.0000
511 D A -0.7069
512 F A 0.0000
513 I A 0.0000
514 V A 0.0000
515 T A 0.0000
516 S A 0.0659
517 T A 0.0000
518 Y A 0.0000
519 Q A 0.0000
520 E A 0.0000
521 I A 0.0000
522 A A 0.0000
523 G A 0.0000
524 H A -1.5375
525 E A -2.8463
526 E A -2.8744
527 M A -1.1458
528 V A -0.5019
529 G A 0.0000
530 Q A -0.3641
531 Y A 0.0000
532 E A 0.0000
533 S A -0.1067
534 Y A 0.0000
535 K A -0.7277
536 S A -0.2502
537 F A 0.0000
538 T A 0.0000
539 M A 0.0000
540 P A 0.0000
541 Q A -1.0155
542 L A -0.4016
543 Y A 0.0000
544 R A 0.0000
545 V A 0.0000
546 V A -0.8430
547 E A -1.3673
548 G A 0.0000
549 I A 0.0000
550 D A -1.2525
551 I A 0.0000
552 Y A -0.6628
553 N A -1.0044
554 P A 0.0000
555 K A -0.5804
556 F A 0.0000
557 N A 0.0000
558 I A 0.1915
559 V A 0.0000
560 S A -0.0911
561 P A 0.0000
562 G A 0.0000
563 A A 0.0000
564 D A -0.7049
565 L A -0.3945
566 D A -1.4757
567 I A -0.5048
568 Y A 0.0000
569 F A 0.0000
570 P A -0.7234
571 Y A -1.1690
572 Q A -1.6630
573 E A -2.3920
574 K A -3.2045
575 E A -3.2228
576 R A -2.5521
577 R A -1.6133
578 L A -0.2222
579 T A -0.9795
580 G A -0.8705
581 L A -1.0339
582 H A -1.8154
583 K A -3.0263
584 D A -3.0456
585 I A 0.0000
586 E A -2.5347
587 A A -2.0010
588 L A 0.0000
589 L A 0.0000
590 F A -1.6807
591 D A -1.8496
592 P A -1.7145
593 D A -2.2715
594 F A -1.3307
595 K A -1.9418
596 G A -0.8899
597 T A -0.5005
598 V A -0.2103
599 G A -1.0371
600 Q A -1.3893
601 L A 0.0000
602 E A -3.2748
603 D A -3.4538
604 R A -3.8582
605 D A -3.5358
606 K A -2.4797
607 P A -1.7098
608 I A 0.0000
609 L A 0.0000
610 F A 0.0000
611 S A 0.0000
612 M A 0.0210
613 A A -0.2947
614 R A -0.2858
615 L A 0.0000
616 D A -1.4057
617 K A -1.4911
618 V A 0.3080
619 K A -0.4660
620 N A -0.6237
621 L A 0.0000
622 T A -1.2637
623 G A -0.6113
624 L A 0.0000
625 A A 0.0000
626 E A -1.2842
627 W A -1.2077
628 Y A 0.0000
629 A A 0.0000
630 G A -1.0750
631 N A 0.0000
632 Q A -2.1148
633 R A -2.3185
634 L A 0.0000
635 R A -1.2673
636 G A -1.2135
637 L A -0.9321
638 V A 0.0000
639 N A 0.0000
640 L A 0.0000
641 V A 0.0000
642 I A 0.0000
643 V A 0.0000
644 G A 0.0000
645 G A 0.1243
646 V A -0.0940
647 I A -0.4142
648 D A -1.5137
649 P A -1.4012
650 A A -0.4049
651 A A -0.1649
652 T A 0.0000
653 M A 0.3722
654 D A -0.9626
655 R A -2.2548
656 E A -2.2887
657 E A 0.0000
658 A A -1.6599
659 A A -1.9474
660 E A 0.0000
661 C A 0.0000
662 E A -2.9593
663 H A -2.5020
664 M A 0.0000
665 H A -2.5924
666 E A -3.4923
667 L A 0.0000
668 V A -2.5299
669 E A -3.6995
670 K A -3.3440
671 Y A -2.2373
672 K A -3.0340
673 M A 0.0000
674 H A -2.0311
675 G A -1.7553
676 T A -1.5706
677 F A 0.0000
678 R A 0.0000
679 W A 0.0000
680 I A 0.0000
681 V A -0.0720
682 A A -0.2464
683 Q A -1.3808
684 K A -2.2297
685 N A -2.2615
686 R A -1.4294
687 V A -0.1342
688 R A -0.7539
689 N A 0.0000
690 G A 0.0000
691 E A 0.0000
692 L A 0.0000
693 Y A 0.0000
694 R A 0.0000
695 Y A -0.5638
696 I A 0.0000
697 A A 0.0000
698 D A -1.7064
699 T A -1.8981
700 R A -2.1145
701 G A 0.0000
702 A A 0.0000
703 F A 0.0000
704 A A 0.0000
705 Q A 0.0000
706 P A 0.0000
707 A A 0.0000
708 L A 0.5122
709 Y A 0.5113
710 E A 0.1400
711 A A 0.0874
712 F A 0.1658
713 G A 0.0000
714 L A 0.4941
715 T A 0.2943
716 V A 0.0000
717 I A 0.0000
718 E A 0.0000
719 A A 0.0000
720 M A 0.0000
721 T A 0.0000
722 C A 0.0000
723 G A 0.0000
724 L A 0.0000
725 P A 0.0000
726 T A 0.0000
727 F A 0.0000
728 A A 0.0000
729 T A 0.0000
730 N A -0.8852
731 H A -0.4498
732 G A 0.0000
733 G A 0.0000
734 P A 0.0000
735 S A 0.0000
736 E A -0.9808
737 I A 0.0000
738 I A 0.0000
739 K A -2.1597
740 H A -2.4465
741 K A -3.0055
742 K A -3.4091
743 S A 0.0000
744 G A 0.0000
745 F A 0.0000
746 H A -1.1050
747 I A 0.0000
748 D A -1.0478
749 P A 0.0000
750 Y A 0.4283
751 H A -1.1381
752 G A -1.2092
753 A A -1.5150
754 E A -2.4316
755 A A 0.0000
756 A A 0.0000
757 D A -2.5066
758 L A -1.5135
759 M A 0.0000
760 A A 0.0000
761 D A -2.7602
762 F A 0.0000
763 F A 0.0000
764 E A -2.7047
765 R A -3.3790
766 S A -2.9979
767 Q A -3.2178
768 K A -3.3017
769 E A -2.5763
770 P A -2.1760
771 S A -1.5891
772 H A -1.8275
773 W A 0.0000
774 T A -1.7525
775 K A -2.6692
776 I A 0.0000
777 S A 0.0000
778 E A -3.0142
779 A A -2.6168
780 A A 0.0000
781 Q A 0.0000
782 E A -2.3255
783 R A -1.7601
784 I A 0.0000
785 F A -0.1471
786 S A -0.8064
787 R A -1.1045
788 Y A 0.0000
789 T A -0.0435
790 W A 0.0000
791 S A -0.5586
792 I A -0.2876
793 Y A 0.0000
794 A A 0.0000
795 K A -1.2663
796 R A -0.8459
797 L A 0.0000
798 V A 0.0000
799 T A -0.7326
800 L A 0.0000
801 S A 0.0000
802 H A 0.0000
803 V A 0.0000
804 Y A 0.0000
805 T A -0.4212
806 F A 0.0000
807 W A 0.0000
808 K A -0.9341
809 H A -0.7608
810 V A -0.1900
811 T A -0.3238
812 S A -1.0082
813 L A -1.0621
814 E A -2.0988
815 S A -2.2512
816 R A -3.2246
817 E A -2.8869
818 T A -2.3838
819 K A -3.0090
820 R A -3.3716
821 Y A -1.8301
822 L A 0.0000
823 E A -1.9760
824 M A -0.1652
825 F A 0.0000
826 Y A -0.1094
827 I A 0.8795
828 L A 1.1814
829 Q A 0.0000
830 M A 0.0000
831 R A -1.4887
832 K A -2.0216
833 L A 0.0000
834 V A -1.8002
835 A A -2.3120
836 K A -3.2320
837 M A 0.0000
838 S A -2.3316
839 E A -3.6174
840 E A -4.3565
841 T A -2.9946
842 V A -2.2062
843 E A -4.1904
844 K A -4.4228
845 E A -4.1640
846 K A -3.9560
847 A A -2.8408
848 A A -2.3060
849 A A -2.4060
850 E A -2.7060
851 A A -1.3416
852 G A -0.8833
853 P A -0.7143
854 A A -0.4200
855 G A -0.9670
856 P A -0.8282
857 P A -0.8529
858 K A -1.0016
859 V A 1.0695
860 G A 0.8708
861 F A 2.0449
862 G A 1.1518
863 A A 1.1473
864 M A 1.3861
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Laboratory of Theory of Biopolymers 2018