Project name: WT_30_660

Status: done

Started: 2025-02-05 18:06:15
Settings
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGAMAVERNSGDLQLPQEIAMLVPNKTQVVPKSGGEGKVKDIFASPALVRAGGVMIAFVEGRTKNKLFPEVIDLSSSDIVAGYIKAPETWQSLVAEVTKEYWQAHTVLESANNSNHRVGVARLPTGITRGNKVFLLVGSYEERREIDDYIWKAEAWNIKVIEGEATQSTEVQPTQPINWSEPKPLFQTDSPNNKGDLKEFLGGGGSGIVMGNGTLVFPLTAKDESNKVFSLITYSTDDGQKWEIPGGVSSVACRSPRVTEWEEGTLLMVTYCEDGRKVFESRDMGKTWTEAFGTLPGVWLKSGPELPEVSLRVDALITATIEGRKVMLYTQKVRHFLEVDEPNALHLWVTDNNRTFHLGPFSVDCAENKTFANTLLYSDDALHLLQAKGDHESTAVSLARLTEELNTINSVLSTWVQLDASFSESSIPTAGLVGFLSNTTSSGDTWIDGYRCMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGVLVGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNRPLSVGELKMIKEVED
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                                          (00:10:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:02)
Show buried residues

Minimal score value
-3.8652
Maximal score value
2.4445
Average score
-0.7942
Total score value
-520.1718

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 0.7569
2 G A -0.0715
3 S A -0.5594
4 S A -1.1689
5 H A -1.8788
6 H A -2.2856
7 H A -2.5496
8 H A -2.4695
9 H A -2.2889
10 H A -2.0293
11 S A -1.2702
12 S A -1.2704
13 G A -1.7418
14 E A -2.3928
15 N A -1.2002
16 L A 1.4455
17 Y A 2.4445
18 F A 2.2609
19 Q A -0.0378
20 G A -0.4042
21 A A 0.0783
22 M A 1.1942
23 A A 0.2850
24 V A 0.0057
25 E A -2.2104
26 R A -3.1106
27 N A -2.6045
28 S A -1.7416
29 G A -1.9496
30 D A -2.2042
31 L A -0.5248
32 Q A -1.2049
33 L A -0.4244
34 P A 0.0000
35 Q A -1.6349
36 E A -1.8911
37 I A 0.0000
38 A A -0.2017
39 M A 0.0000
40 L A 0.0000
41 V A -0.2608
42 P A -1.1692
43 N A -2.0903
44 K A -2.2989
45 T A 0.0000
46 Q A -1.6594
47 V A 0.0000
48 V A -1.3797
49 P A -1.6933
50 K A -1.5389
51 S A -1.3378
52 G A -1.4476
53 G A -1.9622
54 E A -2.5643
55 G A -2.0018
56 K A -2.2442
57 V A -1.1741
58 K A 0.0000
59 D A -1.3328
60 I A 0.0000
61 F A 0.0000
62 A A -0.1212
63 S A -0.0332
64 P A 0.0000
65 A A 0.0000
66 L A 0.0000
67 V A 0.0000
68 R A -1.1315
69 A A 0.0000
70 G A -1.4560
71 G A -1.2331
72 V A 0.0000
73 M A 0.0000
74 I A 0.0000
75 A A 0.0000
76 F A 0.0000
77 V A 0.0000
78 E A 0.0000
79 G A 0.0000
80 R A -0.7497
81 T A -1.0039
82 K A -1.4866
83 N A -1.6076
84 K A -1.9830
85 L A -0.7905
86 F A 0.0000
87 P A -1.1579
88 E A -1.4632
89 V A 0.0913
90 I A 0.3365
91 D A -1.4657
92 L A 0.0000
93 S A 0.0000
94 S A -1.0789
95 S A 0.0000
96 D A 0.0000
97 I A 0.0000
98 V A 0.0000
99 A A 0.0000
100 G A 0.0000
101 Y A 0.0000
102 I A 0.0000
103 K A -1.1923
104 A A -1.0445
105 P A -1.3238
106 E A -2.3122
107 T A -1.2676
108 W A -1.1341
109 Q A -1.3397
110 S A -1.1078
111 L A 0.0000
112 V A -0.4106
113 A A -0.6618
114 E A -0.8408
115 V A 0.0000
116 T A -0.7488
117 K A -1.3871
118 E A -1.7177
119 Y A -0.1841
120 W A -0.5588
121 Q A -0.8578
122 A A 0.0000
123 H A 0.0000
124 T A 0.0000
125 V A 0.0000
126 L A 0.0000
127 E A -1.6807
128 S A -1.2590
129 A A -1.4360
130 N A -2.5608
131 N A -2.4552
132 S A -2.1679
133 N A -2.4015
134 H A -1.9162
135 R A -2.7011
136 V A 0.0000
137 G A 0.0000
138 V A 0.0000
139 A A 0.0000
140 R A -0.6905
141 L A -0.1425
142 P A 0.0000
143 T A 0.0000
144 G A 0.0000
145 I A 0.0000
146 T A -1.0126
147 R A -1.7727
148 G A -1.6193
149 N A -1.9620
150 K A -2.3659
151 V A 0.0000
152 F A 0.0000
153 L A 0.0000
154 L A 0.0000
155 V A 0.0000
156 G A 0.0000
157 S A -0.5473
158 Y A 0.0000
159 E A -1.5481
160 E A -1.7986
161 R A -2.1267
162 R A -1.3702
163 E A -1.1726
164 I A 0.4864
165 D A -1.5130
166 D A -1.4200
167 Y A 0.6219
168 I A 0.2812
169 W A -0.5763
170 K A -1.6823
171 A A -1.2702
172 E A -1.2390
173 A A -0.6601
174 W A -0.6415
175 N A -0.7961
176 I A 0.0000
177 K A -0.7022
178 V A 0.0000
179 I A 0.0000
180 E A -1.3605
181 G A 0.0000
182 E A -2.5687
183 A A 0.0000
184 T A -1.7280
185 Q A -1.7870
186 S A -1.2667
187 T A -0.9999
188 E A -1.6279
189 V A 0.2933
190 Q A -1.0992
191 P A -1.0870
192 T A -0.6978
193 Q A -1.0066
194 P A 0.0000
195 I A 0.0000
196 N A -1.8944
197 W A -1.6172
198 S A -1.6030
199 E A -2.0646
200 P A -1.2993
201 K A -1.2939
202 P A -0.8467
203 L A 0.0000
204 F A -0.9988
205 Q A -1.9068
206 T A -1.4902
207 D A -2.4557
208 S A -2.0605
209 P A -2.2778
210 N A -3.0424
211 N A -3.0401
212 K A -3.1386
213 G A -3.0131
214 D A -3.5354
215 L A -2.9530
216 K A -3.0622
217 E A -1.7769
218 F A 0.0000
219 L A -0.3539
220 G A 0.0000
221 G A 0.0000
222 G A 0.0000
223 G A 0.0000
224 S A 0.1627
225 G A 0.0000
226 I A 0.4166
227 V A 0.2985
228 M A 0.0000
229 G A -1.5786
230 N A -1.7335
231 G A -1.0760
232 T A 0.0000
233 L A 0.0000
234 V A 0.0000
235 F A 0.0000
236 P A 0.0000
237 L A 0.0000
238 T A 0.0000
239 A A 0.0000
240 K A -2.4822
241 D A -3.2101
242 E A -3.6734
243 S A -2.4898
244 N A -3.0153
245 K A -2.4079
246 V A 0.0000
247 F A -0.4258
248 S A 0.0000
249 L A 0.0000
250 I A 0.0000
251 T A 0.0000
252 Y A -0.5887
253 S A 0.0000
254 T A -1.5975
255 D A -1.9702
256 D A -2.7894
257 G A 0.0000
258 Q A -2.6785
259 K A -3.0344
260 W A -1.9371
261 E A -1.7537
262 I A -0.9025
263 P A 0.0000
264 G A -1.6362
265 G A 0.0000
266 V A 0.4716
267 S A 0.0000
268 S A -0.2853
269 V A 0.0190
270 A A -1.2384
271 C A 0.0000
272 R A -1.9324
273 S A -0.8725
274 P A 0.0000
275 R A 0.0000
276 V A 0.0000
277 T A 0.0000
278 E A -0.9333
279 W A -1.3896
280 E A -2.8355
281 E A -3.2165
282 G A -2.4056
283 T A 0.0000
284 L A 0.0000
285 L A 0.0000
286 M A 0.0000
287 V A 0.0000
288 T A 0.0000
289 Y A -1.4069
290 C A 0.0000
291 E A -3.3017
292 D A -3.1931
293 G A 0.0000
294 R A 0.0000
295 K A -0.9556
296 V A 0.0000
297 F A 0.0000
298 E A -0.7357
299 S A 0.0000
300 R A -2.8261
301 D A -1.9246
302 M A -1.0728
303 G A 0.0000
304 K A -2.0377
305 T A -1.2637
306 W A -0.8840
307 T A -0.5588
308 E A -0.7887
309 A A 0.1938
310 F A 1.4961
311 G A 0.4842
312 T A 0.1702
313 L A 0.0000
314 P A 0.0000
315 G A 0.0000
316 V A 0.0000
317 W A -0.0285
318 L A -0.9516
319 K A -2.4396
320 S A -2.4678
321 G A -1.8284
322 P A -1.4184
323 E A -2.1778
324 L A -1.3106
325 P A -0.9992
326 E A -1.5538
327 V A 0.8619
328 S A 0.0731
329 L A 0.0000
330 R A -0.3643
331 V A 0.0000
332 D A 0.0000
333 A A 0.0000
334 L A 0.0000
335 I A 0.2903
336 T A -0.0729
337 A A 0.0000
338 T A -1.3877
339 I A 0.0000
340 E A -2.4923
341 G A -1.6967
342 R A -1.6208
343 K A -1.7482
344 V A 0.0000
345 M A 0.0000
346 L A 0.0000
347 Y A 0.0000
348 T A 0.0000
349 Q A 0.0000
350 K A 0.0000
351 V A 0.0000
352 R A -0.8093
353 H A -0.9231
354 F A 0.4214
355 L A 0.5235
356 E A -1.0810
357 V A 0.2820
358 D A -1.8457
359 E A -2.0563
360 P A -1.0204
361 N A -0.6890
362 A A 0.0000
363 L A 0.0000
364 H A 0.0000
365 L A 0.0000
366 W A 0.0000
367 V A 0.0000
368 T A 0.0000
369 D A 0.0000
370 N A -0.5699
371 N A -0.6203
372 R A 0.0000
373 T A 0.0000
374 F A -0.0495
375 H A -0.2606
376 L A -0.0992
377 G A -0.1334
378 P A 0.0990
379 F A 0.0000
380 S A 0.0000
381 V A 0.5248
382 D A 0.0000
383 C A -0.9610
384 A A -1.1209
385 E A -2.6869
386 N A -1.8926
387 K A -1.5055
388 T A 0.0000
389 F A 0.0871
390 A A 0.1987
391 N A 0.0000
392 T A 0.0000
393 L A 0.0000
394 L A 0.0129
395 Y A -0.5317
396 S A -1.4142
397 D A -2.8701
398 D A -2.8138
399 A A -1.7572
400 L A 0.0000
401 H A 0.0000
402 L A 0.0000
403 L A 0.0000
404 Q A 0.0000
405 A A 0.0000
406 K A -1.1241
407 G A 0.0000
408 D A -2.6768
409 H A -2.5654
410 E A -2.8547
411 S A -2.0909
412 T A 0.0000
413 A A -0.2339
414 V A 0.0000
415 S A -0.4128
416 L A 0.0000
417 A A 0.0000
418 R A -1.0996
419 L A 0.0000
420 T A -1.6465
421 E A -2.5110
422 E A -1.6704
423 L A 0.0000
424 N A -2.1171
425 T A -1.2985
426 I A 0.0000
427 N A -1.5033
428 S A -0.8665
429 V A 0.0000
430 L A 0.0000
431 S A -0.5971
432 T A -0.2872
433 W A 0.0000
434 V A 0.2638
435 Q A -0.6228
436 L A -0.3673
437 D A -0.4820
438 A A -0.7476
439 S A -0.9530
440 F A 0.0000
441 S A -1.3999
442 E A -2.0829
443 S A -1.5374
444 S A -0.9099
445 I A 0.0000
446 P A -0.3489
447 T A -0.1331
448 A A -0.1794
449 G A 0.0000
450 L A 0.0000
451 V A 0.0000
452 G A 0.0000
453 F A 0.0000
454 L A 0.0000
455 S A -1.3634
456 N A -2.1417
457 T A -1.7579
458 T A -1.0080
459 S A -0.9903
460 S A -1.1379
461 G A -1.9327
462 D A -2.4176
463 T A -1.4625
464 W A 0.0000
465 I A -0.8042
466 D A 0.0000
467 G A -0.6137
468 Y A 0.0000
469 R A -1.0366
470 C A 0.0000
471 M A -0.4890
472 N A -1.0379
473 A A 0.0000
474 T A -0.8638
475 V A 0.0000
476 T A -1.6695
477 K A -2.5213
478 A A -1.8977
479 A A -1.4857
480 K A -2.8387
481 V A -1.9493
482 E A -2.8193
483 N A -2.4547
484 G A 0.0000
485 F A 0.0000
486 K A -1.3806
487 F A 0.0000
488 T A -1.1440
489 G A -1.5552
490 P A -1.9676
491 G A -1.7553
492 S A 0.0000
493 R A -1.6415
494 A A 0.0000
495 T A -0.4359
496 W A 0.0000
497 P A -0.3615
498 V A 0.0000
499 N A 0.0000
500 S A -1.4568
501 R A -1.9898
502 W A -0.4215
503 D A 0.0000
504 I A -0.1252
505 K A -0.4319
506 Q A 0.0000
507 Y A 0.0000
508 G A 0.0000
509 F A 0.0000
510 V A 0.0000
511 D A 0.0000
512 Y A -0.5611
513 N A -1.1440
514 F A 0.0000
515 T A 0.0000
516 I A 0.0000
517 V A 0.0000
518 A A 0.0000
519 M A -0.6866
520 A A 0.0000
521 T A -1.8134
522 I A 0.0000
523 H A -1.5317
524 Q A -0.9024
525 V A 0.1863
526 P A 0.0000
527 S A -1.3430
528 E A -2.1819
529 S A -1.1408
530 T A 0.0000
531 P A -0.6965
532 L A 0.0000
533 L A 0.0000
534 G A 0.0000
535 A A 0.0000
536 S A 0.0000
537 L A 0.0000
538 R A -3.4820
539 G A -3.3385
540 N A -3.2214
541 K A -3.7381
542 R A -3.8652
543 T A -2.7711
544 K A -2.0037
545 L A 0.0000
546 I A 0.0000
547 G A 0.0000
548 L A 0.0000
549 S A 0.0000
550 Y A 0.0000
551 G A 0.0000
552 A A -0.6388
553 G A -0.6786
554 G A -0.6248
555 K A -1.1117
556 W A 0.0000
557 E A -0.4782
558 T A 0.0000
559 V A 0.0000
560 Y A -1.0866
561 D A -1.8968
562 G A -1.9522
563 T A -1.5528
564 K A -1.7815
565 T A -0.2486
566 V A 0.5485
567 Q A -0.4548
568 G A -0.6306
569 G A -0.3502
570 T A -0.9222
571 W A 0.0000
572 E A -1.7476
573 P A -1.7044
574 G A -2.3754
575 R A -3.2556
576 E A -3.0988
577 Y A 0.0000
578 Q A 0.0000
579 V A 0.0000
580 A A 0.0000
581 L A 0.0000
582 M A 0.0000
583 L A 0.0000
584 Q A -1.3945
585 D A -2.2005
586 G A 0.0000
587 N A -1.0545
588 K A -0.9065
589 G A 0.0000
590 F A -0.0095
591 V A 0.0000
592 Y A 1.0465
593 V A 0.0000
594 D A -0.0479
595 G A 0.0000
596 V A 2.0059
597 L A 1.2161
598 V A 0.0000
599 G A -0.4488
600 N A -1.1923
601 P A -0.4723
602 A A -0.2276
603 M A 0.3919
604 L A 0.0000
605 P A -1.0611
606 T A -1.5310
607 P A -1.4006
608 E A -2.4814
609 E A -2.4969
610 R A -1.3918
611 W A -0.4435
612 T A -0.9901
613 E A -1.4426
614 F A 0.0000
615 S A -1.5956
616 H A -0.7637
617 F A 0.0000
618 Y A 0.0000
619 F A 0.0000
620 G A 0.0000
621 G A -1.2374
622 D A -2.1500
623 E A -2.5733
624 G A -2.4313
625 D A -2.8154
626 S A 0.0000
627 G A -1.4090
628 S A 0.0000
629 D A 0.0000
630 A A 0.0000
631 T A -0.8714
632 L A 0.0000
633 T A -0.9656
634 D A -1.0223
635 V A 0.0000
636 F A 0.0000
637 L A 0.0000
638 Y A 0.0000
639 N A -0.6649
640 R A -0.9474
641 P A -0.6215
642 L A 0.0000
643 S A -0.0761
644 V A 0.9015
645 G A -0.3088
646 E A -0.4694
647 L A 0.0000
648 K A -1.1513
649 M A -0.6920
650 I A 0.0000
651 K A -2.0396
652 E A -2.4807
653 V A -1.1579
654 E A -2.7393
655 D A -2.5324
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Laboratory of Theory of Biopolymers 2018