Project name: 9c4840c5d566073

Status: done

Started: 2025-02-28 13:20:47
Settings
Chain sequence(s) A: MALSTFSVPRGFLGVPAQDSHFASAVELHVNKLLQARPINLKPRRRPACVSASLSSEREAEYYSQRPPTPLLDTINYPVHMKNLSVKELRQLADELRSDVIFHVSKTGGHLGSSLGVVELTVALHYVFNAPQDRILWDVGHQSYPHKILTGRRDKMPTMRQTNGLAGFTKRAESEYDSFGTGHSSTTISAALGMAVGRDLKGGKNNVVAVIGDGAMTAGQAYEAMNNAGYLDSDMIVILNDNKQVSLPTATLDGPVPPVGALSSALSKLQSSRPLRELREVAKGVTKQIGGSVHELAAKVDEYARGMISGPGSSLFEELGLYYIGPVDGHNIDDLITILNDVKSTKTTGPVLIHVVTEKGRGYPYAERAADKYHGVAKFDPATGKQFKSPAKTLSYTNYFAEALIAEAEQDSKIVAIHAAMGGGTGLNYFLRRFPSRCFDVGIAEQHAVTFAAGLACEGLKPFCAIYSSFLQRGYDQVVHDVDLQKLPVRFAMDRAGLVGADGPTHCGAFDVAYMACLPNMVVMAPSDEAELCHMVATAAAIDDRPSCFRYPRGNGVGVPLPPNYKGTPLEVGKGRILLEGDRVALLGYGSAVQYCLTAASLVQRHGLKVTVADARFCKPLDHALIRSLAKSHEVLITVEEGSIGGFGSHVAQFMALDGLLDGKLKWRPLVLPDRYIDHGSPADQLAEAGLTPSHIAASVFNILGQNREALAIMAVPNA
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                                          (00:05:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:38)
Show buried residues

Minimal score value
-3.9937
Maximal score value
2.5832
Average score
-0.5672
Total score value
-407.8308

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 1.4121
2 A A 1.3925
3 L A 1.6826
4 S A 1.1324
5 T A 1.0676
6 F A 2.0934
7 S A 1.5244
8 V A 1.4939
9 P A -0.3026
10 R A -1.4391
11 G A -0.3385
12 F A 2.0544
13 L A 2.5832
14 G A 1.5893
15 V A 1.7323
16 P A 0.4124
17 A A -0.5942
18 Q A -2.1503
19 D A -2.6683
20 S A -1.4107
21 H A -0.4200
22 F A 1.3600
23 A A 0.6943
24 S A 0.2453
25 A A 0.7299
26 V A 1.0777
27 E A -0.2671
28 L A 0.8255
29 H A 0.2903
30 V A 0.6048
31 N A -0.9367
32 K A -0.9643
33 L A 1.2751
34 L A 1.4782
35 Q A -0.6400
36 A A -0.9664
37 R A -1.8830
38 P A -0.2621
39 I A 1.0588
40 N A -0.2545
41 L A 0.3239
42 K A -1.8909
43 P A -2.4686
44 R A -3.6146
45 R A -3.9937
46 R A -3.2503
47 P A -1.4088
48 A A -0.0369
49 C A 1.0679
50 V A 1.7018
51 S A 0.2711
52 A A 0.1238
53 S A -0.1400
54 L A 1.0889
55 S A -0.5899
56 S A -1.7325
57 E A -3.2600
58 R A -3.8504
59 E A -3.1645
60 A A -2.2869
61 E A -1.2088
62 Y A -0.3562
63 Y A -0.5671
64 S A -1.0371
65 Q A -1.9133
66 R A -2.1957
67 P A 0.0000
68 P A -1.0158
69 T A 0.0000
70 P A -0.9371
71 L A -0.8234
72 L A 0.0000
73 D A -2.1513
74 T A -1.2828
75 I A 0.0000
76 N A -1.4645
77 Y A 0.3668
78 P A 0.0000
79 V A 1.0203
80 H A -0.2350
81 M A 0.0000
82 K A -0.7024
83 N A -1.2795
84 L A -1.2114
85 S A -1.2331
86 V A -1.3040
87 K A -2.6013
88 E A -2.3939
89 L A 0.0000
90 R A -3.3947
91 Q A -2.7637
92 L A 0.0000
93 A A 0.0000
94 D A -2.5647
95 E A 0.0000
96 L A 0.0000
97 R A 0.0000
98 S A -0.7522
99 D A 0.0000
100 V A 0.0000
101 I A 0.0000
102 F A -0.5734
103 H A 0.0000
104 V A 0.0000
105 S A 0.0000
106 K A -1.2961
107 T A -0.9893
108 G A 0.0000
109 G A 0.0000
110 H A -0.3757
111 L A 0.0000
112 G A 0.0000
113 S A 0.0000
114 S A 0.0000
115 L A 0.0000
116 G A 0.0000
117 V A 0.0000
118 V A 0.0000
119 E A 0.0000
120 L A 0.0000
121 T A 0.0000
122 V A 0.0000
123 A A 0.0000
124 L A 0.0000
125 H A 0.0000
126 Y A -0.0197
127 V A 0.0000
128 F A 0.0000
129 N A -1.1623
130 A A 0.0000
131 P A -1.5186
132 Q A -2.2231
133 D A 0.0000
134 R A -1.4561
135 I A 0.0000
136 L A 0.0000
137 W A 0.0000
138 D A 0.0000
139 V A 0.0000
140 G A 0.0000
141 H A -0.2412
142 Q A 0.0000
143 S A 0.0000
144 Y A 0.0000
145 P A 0.0000
146 H A 0.0000
147 K A 0.0000
148 I A 0.0000
149 L A 0.0000
150 T A 0.0000
151 G A -0.9020
152 R A 0.0000
153 R A -1.9369
154 D A -2.6426
155 K A -2.1684
156 M A 0.0000
157 P A -1.1814
158 T A -1.2964
159 M A 0.0000
160 R A -1.0002
161 Q A -1.4141
162 T A -1.4969
163 N A -1.7690
164 G A -1.4463
165 L A 0.0000
166 A A 0.0000
167 G A 0.0000
168 F A 0.0000
169 T A 0.0000
170 K A -1.6490
171 R A -2.5071
172 A A -1.4614
173 E A -1.4615
174 S A -1.7322
175 E A -2.5844
176 Y A 0.0000
177 D A 0.0000
178 S A -1.1431
179 F A -0.3895
180 G A -0.7507
181 T A 0.0000
182 G A 0.0000
183 H A -0.3162
184 S A -0.1871
185 S A 0.0000
186 T A -0.0966
187 T A 0.0000
188 I A 0.0000
189 S A -0.5075
190 A A -0.0086
191 A A 0.0000
192 L A 0.0000
193 G A -0.1583
194 M A -0.0001
195 A A 0.0000
196 V A 0.0602
197 G A -0.2632
198 R A 0.0000
199 D A -1.6028
200 L A 0.0864
201 K A -1.8446
202 G A -1.7485
203 G A -1.9562
204 K A -2.7553
205 N A -2.1619
206 N A -1.5334
207 V A 0.0000
208 V A 0.0000
209 A A 0.0000
210 V A 0.0000
211 I A 0.0000
212 G A -0.2963
213 D A 0.0000
214 G A 0.0000
215 A A 0.0000
216 M A 0.0000
217 T A -0.0703
218 A A 0.0000
219 G A -1.2474
220 Q A -1.2982
221 A A 0.0000
222 Y A -1.0039
223 E A -2.3424
224 A A 0.0000
225 M A 0.0000
226 N A -1.7692
227 N A -1.0700
228 A A 0.0000
229 G A -0.7117
230 Y A 0.5761
231 L A 0.1262
232 D A -1.4390
233 S A 0.0000
234 D A -1.8425
235 M A 0.0000
236 I A 0.0000
237 V A 0.0000
238 I A 0.0000
239 L A 0.0000
240 N A 0.0000
241 D A 0.0000
242 N A -1.4391
243 K A -1.8662
244 Q A -1.2596
245 V A 0.0000
246 S A -0.1443
247 L A -0.0841
248 P A -0.3320
249 T A -0.0742
250 A A -0.3720
251 T A -0.3366
252 L A 0.0639
253 D A -1.4702
254 G A -0.7556
255 P A -0.6882
256 V A -0.2166
257 P A -0.6066
258 P A 0.0000
259 V A 0.0540
260 G A -0.3005
261 A A -0.1610
262 L A 0.0000
263 S A -0.6737
264 S A -0.8736
265 A A -0.7503
266 L A 0.0000
267 S A -1.3457
268 K A -2.0764
269 L A -1.2307
270 Q A -1.2389
271 S A -1.5157
272 S A -1.4734
273 R A -2.2047
274 P A -1.3734
275 L A -0.6380
276 R A -2.6003
277 E A -2.2676
278 L A -0.6095
279 R A -2.7907
280 E A -2.6514
281 V A -0.0665
282 A A -0.7446
283 K A -2.1519
284 G A -0.7733
285 V A 0.7386
286 T A -0.3853
287 K A -1.8244
288 Q A -0.9544
289 I A 1.1409
290 G A -0.1239
291 G A -0.1577
292 S A -0.0544
293 V A 0.7067
294 H A -1.0984
295 E A -1.4674
296 L A 0.0846
297 A A -0.4200
298 A A -1.3801
299 K A -1.5074
300 V A -0.3675
301 D A -2.0771
302 E A -2.3207
303 Y A -0.0907
304 A A -0.4826
305 R A -1.1473
306 G A -0.3771
307 M A 0.7166
308 I A 0.6303
309 S A -0.4719
310 G A -0.2142
311 P A -0.4952
312 G A -0.5731
313 S A -0.5749
314 S A -0.3587
315 L A -0.5142
316 F A 0.0000
317 E A -0.9645
318 E A -1.8831
319 L A -1.1107
320 G A -1.0155
321 L A 0.0000
322 Y A 0.9720
323 Y A 0.7345
324 I A 0.7525
325 G A -0.0133
326 P A -0.5017
327 V A 0.0000
328 D A -2.2455
329 G A 0.0000
330 H A -1.5774
331 N A -1.6854
332 I A 0.0000
333 D A -1.4051
334 D A -1.1211
335 L A 0.0000
336 I A 0.0000
337 T A -0.8923
338 I A -0.7588
339 L A 0.0000
340 N A -1.7419
341 D A -2.4490
342 V A 0.0000
343 K A -1.7483
344 S A -1.6726
345 T A -1.7878
346 K A -2.2221
347 T A -1.4791
348 T A -1.4648
349 G A -1.0346
350 P A 0.0000
351 V A 0.0000
352 L A 0.0000
353 I A 0.0000
354 H A 0.0000
355 V A 0.0000
356 V A -0.9339
357 T A 0.0000
358 E A -2.6644
359 K A 0.0000
360 G A 0.0000
361 R A -1.6129
362 G A -1.1465
363 Y A 0.0000
364 P A -0.8397
365 Y A -0.9859
366 A A 0.0000
367 E A -2.3582
368 R A -2.3402
369 A A -1.4384
370 A A -1.1501
371 D A -1.3492
372 K A -1.7349
373 Y A -0.8589
374 H A -0.7085
375 G A -0.7203
376 V A 0.0000
377 A A -1.0853
378 K A -1.7915
379 F A 0.0000
380 D A -0.9631
381 P A 0.0000
382 A A -0.0237
383 T A -0.6815
384 G A 0.0000
385 K A -1.8490
386 Q A -1.1376
387 F A -0.0094
388 K A -1.4571
389 S A -0.9046
390 P A -0.9481
391 A A -1.2442
392 K A -1.7818
393 T A -0.8032
394 L A -0.1049
395 S A -0.7618
396 Y A 0.0000
397 T A 0.0000
398 N A -0.4122
399 Y A 0.0000
400 F A 0.0000
401 A A 0.0000
402 E A -1.0831
403 A A 0.0000
404 L A 0.0000
405 I A 0.0000
406 A A -1.8934
407 E A -1.7441
408 A A 0.0000
409 E A -3.0805
410 Q A -2.6516
411 D A -1.9485
412 S A -1.5895
413 K A -1.8215
414 I A 0.0000
415 V A 0.0000
416 A A 0.0000
417 I A 0.0000
418 H A 0.0000
419 A A 0.0000
420 A A 0.0000
421 M A 0.0000
422 G A 0.0000
423 G A -0.0858
424 G A 0.0000
425 T A 0.0000
426 G A 0.0000
427 L A 0.0000
428 N A -0.4186
429 Y A -0.3509
430 F A 0.0000
431 L A -0.6720
432 R A -1.9013
433 R A -2.4589
434 F A -1.3522
435 P A -0.8956
436 S A -0.5879
437 R A -0.6830
438 C A -0.2579
439 F A 0.3079
440 D A -0.0563
441 V A -0.0936
442 G A 0.0000
443 I A 0.0000
444 A A -0.8282
445 E A 0.0000
446 Q A -1.9507
447 H A -1.3276
448 A A 0.0000
449 V A 0.0000
450 T A -0.8291
451 F A 0.0836
452 A A 0.0000
453 A A 0.0000
454 G A -0.2069
455 L A 0.0000
456 A A 0.0000
457 C A -0.2810
458 E A -1.6556
459 G A -1.1643
460 L A -0.9263
461 K A -0.9246
462 P A 0.0000
463 F A 0.0000
464 C A 0.0000
465 A A 0.0000
466 I A 0.0000
467 Y A 0.0000
468 S A 0.0000
469 S A 0.0000
470 F A 0.0000
471 L A 0.0000
472 Q A -1.0011
473 R A -1.4644
474 G A 0.0000
475 Y A -1.1931
476 D A -2.2722
477 Q A -1.5720
478 V A 0.0000
479 V A -0.6363
480 H A -1.3586
481 D A -1.0871
482 V A 0.0000
483 D A 0.0000
484 L A 0.0256
485 Q A -1.4567
486 K A -2.7742
487 L A -1.7263
488 P A -1.9314
489 V A 0.0000
490 R A 0.0000
491 F A 0.0000
492 A A 0.0000
493 M A 0.0000
494 D A 0.0000
495 R A -0.8479
496 A A 0.0000
497 G A 0.0000
498 L A 0.0000
499 V A 0.0000
500 G A 0.0000
501 A A -0.6147
502 D A -0.6170
503 G A 0.0000
504 P A -0.3701
505 T A -0.2761
506 H A -0.2838
507 C A 0.0000
508 G A 0.0000
509 A A 0.0000
510 F A 0.7780
511 D A 0.0000
512 V A 0.0000
513 A A 0.6622
514 Y A 0.4736
515 M A 0.0000
516 A A 0.1618
517 C A 0.6257
518 L A 0.0000
519 P A -0.1894
520 N A -0.9580
521 M A 0.0000
522 V A 0.0000
523 V A 0.0000
524 M A 0.0000
525 A A 0.0000
526 P A 0.0000
527 S A 0.0000
528 D A 0.0000
529 E A 0.0000
530 A A 0.1282
531 E A 0.0000
532 L A 0.0000
533 C A 0.0000
534 H A -0.3735
535 M A 0.0000
536 V A 0.0000
537 A A 0.0000
538 T A 0.0000
539 A A 0.0000
540 A A 0.0000
541 A A -0.7259
542 I A 0.0000
543 D A -3.0501
544 D A -3.4339
545 R A -2.9414
546 P A 0.0000
547 S A 0.0000
548 C A 0.0000
549 F A 0.0000
550 R A 0.0000
551 Y A 0.0000
552 P A -1.0392
553 R A -1.8430
554 G A -1.3674
555 N A -1.5223
556 G A 0.0000
557 V A 0.1137
558 G A -0.2378
559 V A 0.4914
560 P A 0.2110
561 L A 0.1400
562 P A -0.5135
563 P A -1.0336
564 N A -1.7061
565 Y A -1.1484
566 K A -2.1493
567 G A -0.9630
568 T A -0.6575
569 P A -0.6148
570 L A -0.8732
571 E A -1.7530
572 V A -0.4919
573 G A -0.9945
574 K A -1.9301
575 G A -0.9481
576 R A -0.1560
577 I A 0.7621
578 L A 0.8290
579 L A 0.0883
580 E A -1.8593
581 G A -2.5653
582 D A -3.2483
583 R A -2.3449
584 V A 0.0000
585 A A 0.0000
586 L A 0.0000
587 L A 0.0000
588 G A 0.0000
589 Y A 0.0000
590 G A 0.0000
591 S A 0.0253
592 A A 0.0000
593 V A 0.0000
594 Q A 0.0906
595 Y A 0.2224
596 C A 0.0000
597 L A 0.5186
598 T A 0.1702
599 A A 0.0000
600 A A 0.0000
601 S A -0.9827
602 L A -1.0657
603 V A 0.0000
604 Q A -2.8874
605 R A -2.9685
606 H A -2.2866
607 G A -2.0241
608 L A -2.2719
609 K A -3.3566
610 V A 0.0000
611 T A 0.0000
612 V A 0.0000
613 A A 0.0000
614 D A 0.0000
615 A A 0.0000
616 R A -0.5488
617 F A 0.0000
618 C A 0.0000
619 K A -0.3967
620 P A -0.5420
621 L A 0.0000
622 D A -1.0430
623 H A -1.1149
624 A A -0.6791
625 L A -0.6805
626 I A 0.0000
627 R A -1.4804
628 S A -1.1654
629 L A 0.0000
630 A A 0.0000
631 K A -2.3244
632 S A -1.7976
633 H A -2.0517
634 E A -1.9198
635 V A 0.0000
636 L A 0.0000
637 I A 0.0000
638 T A 0.0000
639 V A 0.0000
640 E A 0.0000
641 E A 0.0000
642 G A 0.0000
643 S A 0.5154
644 I A 1.5936
645 G A 0.8197
646 G A 0.0000
647 F A 0.0000
648 G A 0.0000
649 S A -0.1576
650 H A -0.6627
651 V A 0.0000
652 A A -0.5536
653 Q A -0.7362
654 F A 0.0000
655 M A 0.0000
656 A A -0.0345
657 L A 0.7568
658 D A -0.5680
659 G A -0.7781
660 L A 0.0000
661 L A -0.8034
662 D A -2.0565
663 G A -2.2901
664 K A -2.5370
665 L A -1.9004
666 K A -1.4868
667 W A -1.1571
668 R A -1.8274
669 P A -0.5046
670 L A 0.0407
671 V A 0.2991
672 L A 0.0000
673 P A -1.0677
674 D A -1.9675
675 R A -2.2439
676 Y A -0.3284
677 I A 0.0000
678 D A -1.9387
679 H A 0.0000
680 G A 0.0000
681 S A -0.8148
682 P A -0.8996
683 A A -0.9110
684 D A -1.6200
685 Q A 0.0000
686 L A 0.0000
687 A A -1.4237
688 E A -2.2634
689 A A -1.2799
690 G A -0.7854
691 L A 0.0000
692 T A 0.0000
693 P A -0.1164
694 S A 0.0000
695 H A 0.0120
696 I A 0.0000
697 A A 0.0000
698 A A -0.5621
699 S A -0.9826
700 V A 0.0000
701 F A 0.0000
702 N A -2.0984
703 I A -1.2127
704 L A -1.0685
705 G A -1.8353
706 Q A -2.3840
707 N A -2.7429
708 R A -2.5075
709 E A -1.6580
710 A A 0.0000
711 L A 0.5849
712 A A 0.4572
713 I A 0.0000
714 M A 1.0453
715 A A 1.2770
716 V A 1.7025
717 P A 0.0913
718 N A -0.8463
719 A A -0.3513
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Laboratory of Theory of Biopolymers 2018