Project name: 30-660

Status: done

Started: 2025-02-09 23:53:50
Settings
Chain sequence(s) A: MVERNSGDLQLPQEIAMLVPNKTQVVPKSGGEGKVKDIFASPALVRAGGVMIAFVEGRTKNKLFPEVIDLSSSDIVAGYIKAPETWQSLVAEVTKEYWQAHTVLESANNSNHRVGVARLPTGITRGNKVFLLVGSYEERREIDDYIWKAEAWNIKVIEGEATQSTEVQPTQPINWSEPKPLFQTDSPNNKGDLKEFLGGGGSGIVMGNGTLVFPLTAKDESNKVFSLITYSTDDGQKWEIPGGVSSVASRSPRVTEWEEGTLLMVTYSEDGRKVFESRDMGKTWTEAFGTLPGVWLKSGPELPEVSLRVDALITATIEGRKVMLYTQKVRHFLEVDEPNALHLWVTDNNRTFHLGPFSVDSAENKTFANTLLYSDDALHLLQAKGDHESTAVSLARLTEELNTINSVLSTWVQLDASFSESSIPTAGLVGFLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGVLVGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNRPLSVGELKMIKEVED
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                                          (00:09:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:46)
Show buried residues

Minimal score value
-3.6896
Maximal score value
2.0123
Average score
-0.7684
Total score value
-486.4089

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 1.1541
2 V A 0.5017
3 E A -1.9856
4 R A -2.9315
5 N A -2.9241
6 S A -2.5456
7 G A -2.3123
8 D A -2.3268
9 L A -1.3924
10 Q A -1.3997
11 L A -0.1599
12 P A -0.8960
13 Q A -1.6405
14 E A -1.9280
15 I A 0.0000
16 A A -0.2015
17 M A 0.0000
18 L A 0.0000
19 V A -0.3090
20 P A -1.1756
21 N A -2.0524
22 K A -2.2981
23 T A 0.0000
24 Q A -1.8482
25 V A 0.0000
26 V A -1.3974
27 P A -1.7149
28 K A -1.5362
29 S A -1.1136
30 G A -1.4378
31 G A -1.9556
32 E A -2.5505
33 G A -2.1717
34 K A -2.2559
35 V A -1.1222
36 K A 0.0000
37 D A -1.3912
38 I A 0.0000
39 F A 0.0000
40 A A -0.0442
41 S A 0.0504
42 P A 0.0000
43 A A 0.0000
44 L A 0.0000
45 V A 0.0000
46 R A -0.7845
47 A A 0.0000
48 G A -1.6360
49 G A -1.6118
50 V A 0.0000
51 M A 0.0000
52 I A 0.0000
53 A A 0.0000
54 F A 0.0000
55 V A 0.0000
56 E A 0.0000
57 G A 0.0000
58 R A -0.7720
59 T A -0.8537
60 K A -1.4125
61 N A -1.4645
62 K A -1.5777
63 L A -0.4748
64 F A -0.6197
65 P A -0.9583
66 E A -1.3626
67 V A 0.2140
68 I A 0.1968
69 D A -1.4129
70 L A 0.0000
71 S A -1.0154
72 S A 0.0000
73 S A 0.0000
74 D A -0.7952
75 I A 0.0000
76 V A 0.0000
77 A A 0.0000
78 G A 0.0000
79 Y A 0.0000
80 I A 0.0000
81 K A -1.3340
82 A A -1.1506
83 P A -1.4982
84 E A -2.6083
85 T A -1.2615
86 W A -1.2015
87 Q A -1.3134
88 S A -1.0636
89 L A 0.0000
90 V A -0.4681
91 A A -0.4342
92 E A -0.7950
93 V A 0.0000
94 T A -0.8054
95 K A -1.5498
96 E A -1.8572
97 Y A -0.4052
98 W A -0.7593
99 Q A -1.1489
100 A A 0.0000
101 H A -0.8089
102 T A 0.0000
103 V A 0.0000
104 L A 0.0000
105 E A -1.6165
106 S A -1.2346
107 A A -1.3093
108 N A -2.4087
109 N A -2.5924
110 S A -2.1871
111 N A -2.2253
112 H A -1.7569
113 R A -2.6345
114 V A 0.0000
115 G A 0.0000
116 V A 0.0000
117 A A 0.0000
118 R A -0.3658
119 L A 0.0111
120 P A 0.0000
121 T A 0.0000
122 G A 0.0000
123 I A 0.0000
124 T A -0.8127
125 R A -1.3317
126 G A -1.4187
127 N A -1.6962
128 K A -1.9460
129 V A 0.0000
130 F A 0.0000
131 L A 0.0000
132 L A 0.0000
133 V A 0.0000
134 G A 0.0000
135 S A -0.5961
136 Y A -0.9148
137 E A -1.7606
138 E A -1.9162
139 R A -1.9516
140 R A -1.1586
141 E A -0.9221
142 I A 0.6401
143 D A -1.4262
144 D A -1.2987
145 Y A 0.7372
146 I A 0.7049
147 W A -0.4554
148 K A -1.7171
149 A A -1.5754
150 E A -2.0542
151 A A -0.9671
152 W A -0.8911
153 N A -1.1942
154 I A 0.0000
155 K A -0.9824
156 V A 0.0000
157 I A 0.0000
158 E A -1.8584
159 G A 0.0000
160 E A -2.2592
161 A A 0.0000
162 T A -1.6634
163 Q A -1.7986
164 S A -1.1790
165 T A -0.9891
166 E A -1.6006
167 V A 0.1975
168 Q A -1.1638
169 P A -1.1114
170 T A -0.5773
171 Q A -0.9224
172 P A 0.0000
173 I A 0.0000
174 N A -1.8152
175 W A -1.5158
176 S A -1.6943
177 E A -2.1848
178 P A -1.4741
179 K A -1.6027
180 P A -1.3770
181 L A 0.0000
182 F A -1.4694
183 Q A -1.8658
184 T A -1.8217
185 D A -2.4680
186 S A -2.3470
187 P A -2.6538
188 N A -3.4504
189 N A -3.2942
190 K A -3.3121
191 G A -3.0966
192 D A -3.5759
193 L A -2.9191
194 K A -2.5775
195 E A -1.2349
196 F A 0.0000
197 L A -0.2260
198 G A 0.0000
199 G A -0.3215
200 G A 0.0000
201 G A 0.0000
202 S A 0.1572
203 G A 0.0000
204 I A 0.4464
205 V A 0.3297
206 M A 0.0000
207 G A -1.5734
208 N A -1.7555
209 G A -0.9850
210 T A 0.0000
211 L A 0.0000
212 V A 0.0000
213 F A 0.0000
214 P A 0.0000
215 L A 0.0000
216 T A -0.4445
217 A A 0.0000
218 K A -2.1870
219 D A -2.8609
220 E A -3.3706
221 S A -2.3405
222 N A -2.7522
223 K A -2.2611
224 V A -1.3951
225 F A -0.4515
226 S A 0.0000
227 L A 0.0000
228 I A 0.0000
229 T A 0.0000
230 Y A -0.4493
231 S A 0.0000
232 T A -1.3144
233 D A -1.5562
234 D A -1.8229
235 G A 0.0000
236 Q A -2.5115
237 K A -2.8769
238 W A -1.8224
239 E A -1.5280
240 I A -0.8381
241 P A 0.0000
242 G A -1.3591
243 G A 0.0000
244 V A 0.3420
245 S A 0.0000
246 S A 0.1237
247 V A -0.2690
248 A A -0.9343
249 S A 0.0000
250 R A -1.8354
251 S A -0.6764
252 P A 0.0000
253 R A 0.0000
254 V A 0.0000
255 T A 0.0000
256 E A -0.9378
257 W A -1.4607
258 E A -2.9147
259 E A -3.2473
260 G A -2.4263
261 T A 0.0000
262 L A 0.0000
263 L A 0.0000
264 M A 0.0000
265 V A 0.0000
266 T A 0.0000
267 Y A -0.8659
268 S A -1.6568
269 E A -2.7388
270 D A -2.6069
271 G A 0.0000
272 R A 0.0000
273 K A -0.4222
274 V A 0.0000
275 F A 0.0000
276 E A -0.9416
277 S A 0.0000
278 R A -2.8756
279 D A -1.8775
280 M A -1.1352
281 G A 0.0000
282 K A -2.0753
283 T A -1.3352
284 W A -0.8525
285 T A -0.4664
286 E A -0.2252
287 A A 0.0000
288 F A 1.6341
289 G A 0.4948
290 T A 0.1668
291 L A 0.0000
292 P A 0.0000
293 G A 0.0000
294 V A 0.0000
295 W A -0.2843
296 L A 0.0000
297 K A -2.3581
298 S A -2.1738
299 G A -1.8035
300 P A -1.8435
301 E A -1.9144
302 L A -1.2018
303 P A -1.2066
304 E A -0.5362
305 V A 0.9103
306 S A 0.4882
307 L A 0.0000
308 R A -0.0790
309 V A 0.0000
310 D A 0.0000
311 A A 0.0000
312 L A 0.0000
313 I A 0.2970
314 T A -0.0428
315 A A 0.0000
316 T A -1.3403
317 I A 0.0000
318 E A -2.4542
319 G A -1.6483
320 R A -1.5385
321 K A -1.6431
322 V A 0.0000
323 M A 0.0000
324 L A 0.0000
325 Y A 0.0000
326 T A 0.0000
327 Q A 0.0000
328 K A 0.0000
329 V A 0.0000
330 R A -0.2025
331 H A -0.0346
332 F A 1.4712
333 L A 1.4367
334 E A -0.5342
335 V A 0.3094
336 D A -1.5065
337 E A -1.2011
338 P A -0.6816
339 N A 0.0000
340 A A 0.0000
341 L A 0.0000
342 H A 0.0000
343 L A 0.0000
344 W A 0.0000
345 V A 0.0000
346 T A 0.0000
347 D A 0.0000
348 N A -0.6024
349 N A -0.7276
350 R A 0.0000
351 T A 0.0000
352 F A -0.1656
353 H A -0.2952
354 L A 0.0000
355 G A 0.1855
356 P A 0.4135
357 F A 0.0000
358 S A 0.5933
359 V A 0.9887
360 D A -0.4343
361 S A -1.2096
362 A A -1.5451
363 E A -2.9529
364 N A -2.5887
365 K A -1.6238
366 T A 0.0000
367 F A 0.0754
368 A A 0.1027
369 N A 0.0000
370 T A 0.0000
371 L A 0.0000
372 L A 0.0478
373 Y A -0.5305
374 S A -1.5593
375 D A -2.9186
376 D A -3.0008
377 A A 0.0000
378 L A 0.0000
379 H A 0.0000
380 L A 0.0000
381 L A 0.0000
382 Q A 0.0000
383 A A 0.0000
384 K A -1.0769
385 G A 0.0000
386 D A -2.8409
387 H A -2.6930
388 E A -2.7404
389 S A -2.1455
390 T A 0.0000
391 A A -0.4460
392 V A 0.0000
393 S A 0.0000
394 L A 0.0000
395 A A 0.0000
396 R A -1.0657
397 L A 0.0000
398 T A -1.6012
399 E A -2.3981
400 E A 0.0000
401 L A 0.0000
402 N A -2.0753
403 T A -1.2907
404 I A 0.0000
405 N A -1.4717
406 S A -0.9141
407 V A 0.0000
408 L A 0.0000
409 S A -0.6844
410 T A -0.3880
411 W A 0.0000
412 V A 0.0891
413 Q A -0.7014
414 L A -0.4084
415 D A -0.5086
416 A A -0.7800
417 S A -0.9723
418 F A 0.0000
419 S A -1.3859
420 E A -2.0674
421 S A -1.4144
422 S A -0.9769
423 I A 0.0000
424 P A -0.3641
425 T A -0.1268
426 A A -0.2070
427 G A 0.0000
428 L A 0.0000
429 V A 0.0000
430 G A 0.0000
431 F A 0.0000
432 L A 0.0000
433 S A -1.3515
434 N A -2.0696
435 T A -1.7118
436 T A -1.0440
437 S A -0.9928
438 S A -1.1336
439 G A -1.9276
440 D A -2.2225
441 T A -1.4890
442 W A 0.0000
443 I A -0.7199
444 D A 0.0000
445 G A -0.6367
446 Y A 0.0000
447 R A -1.2870
448 S A 0.0000
449 M A -0.2556
450 N A -0.6137
451 A A 0.0000
452 T A -0.4024
453 V A 0.0000
454 T A -1.5403
455 K A -2.4353
456 A A -1.8068
457 A A -1.4949
458 K A -2.8139
459 V A -1.8909
460 E A -2.7634
461 N A -2.3817
462 G A 0.0000
463 F A 0.0000
464 K A -1.3973
465 F A 0.0000
466 T A -0.9860
467 G A -1.3408
468 P A -1.9277
469 G A -2.1561
470 S A 0.0000
471 R A -1.7195
472 A A 0.0000
473 T A 0.0000
474 W A 0.0000
475 P A 0.0000
476 V A 0.0000
477 N A 0.0000
478 S A -0.9929
479 R A -0.3716
480 W A -0.0714
481 D A 0.0000
482 I A 0.0000
483 K A -0.8344
484 Q A 0.0000
485 Y A 0.0000
486 G A -0.1243
487 F A 0.0000
488 V A 0.0000
489 D A 0.0000
490 Y A -0.5944
491 N A -1.3100
492 F A 0.0000
493 T A 0.0000
494 I A 0.0000
495 V A 0.0000
496 A A 0.0000
497 M A -0.5476
498 A A 0.0000
499 T A 0.0000
500 I A 0.0000
501 H A -1.7047
502 Q A -1.1043
503 V A 0.1675
504 P A 0.0000
505 S A -1.0979
506 E A -1.9391
507 S A -1.1764
508 T A 0.0000
509 P A -0.6606
510 L A 0.0000
511 L A 0.0000
512 G A 0.0000
513 A A 0.0000
514 S A 0.0000
515 L A 0.0000
516 R A -2.9072
517 G A -2.8047
518 N A -3.1524
519 K A -3.5612
520 R A -3.6896
521 T A -2.6901
522 K A -1.9796
523 L A 0.0000
524 I A 0.0000
525 G A 0.0000
526 L A 0.0000
527 S A 0.0000
528 Y A 0.0000
529 G A 0.0000
530 A A -0.6230
531 G A -0.6595
532 G A -1.0346
533 K A -1.4580
534 W A 0.0000
535 E A -0.4049
536 T A 0.0000
537 V A 0.0000
538 Y A 0.0000
539 D A -1.4261
540 G A -1.7993
541 T A -1.1204
542 K A -0.8215
543 T A -0.0637
544 V A 0.3590
545 Q A -0.6132
546 G A -0.8694
547 G A -0.6664
548 T A -1.2918
549 W A 0.0000
550 E A -2.9219
551 P A -2.2387
552 G A -2.6593
553 R A -3.5930
554 E A -3.2397
555 Y A 0.0000
556 Q A 0.0000
557 V A 0.0000
558 A A 0.0000
559 L A 0.0000
560 M A 0.0000
561 L A 0.0000
562 Q A -1.6582
563 D A -2.3286
564 G A 0.0000
565 N A -1.0628
566 K A -0.9949
567 G A 0.0000
568 F A -0.0784
569 V A 0.0000
570 Y A 1.0491
571 V A 0.0000
572 D A 0.0263
573 G A 0.0000
574 V A 2.0123
575 L A 1.1122
576 V A 0.0000
577 G A -0.5847
578 N A -1.2583
579 P A -0.4813
580 A A -0.1315
581 M A 0.4646
582 L A 0.0000
583 P A -0.9224
584 T A -1.4821
585 P A -1.3569
586 E A -2.4752
587 E A -2.4949
588 R A -1.2054
589 W A -0.4090
590 T A -0.9469
591 E A -1.2138
592 F A 0.0000
593 S A -1.2150
594 H A -0.7200
595 F A 0.0000
596 Y A 0.0000
597 F A 0.0000
598 G A 0.0000
599 G A 0.0000
600 D A -2.8874
601 E A -3.0151
602 G A -2.2426
603 D A 0.0000
604 S A -1.5392
605 G A -1.0165
606 S A 0.0000
607 D A -0.7450
608 A A 0.0000
609 T A -0.7172
610 L A 0.0000
611 T A -0.9001
612 D A -0.9797
613 V A 0.0000
614 F A 0.0000
615 L A 0.0000
616 Y A 0.0000
617 N A -0.7319
618 R A -1.1173
619 P A -0.7638
620 L A 0.0000
621 S A 0.0120
622 V A 1.0794
623 G A -0.2055
624 E A -0.3958
625 L A 0.0000
626 K A -0.9084
627 M A -0.7165
628 I A 0.0000
629 K A -2.0493
630 E A -2.4166
631 V A -0.9760
632 E A -2.6770
633 D A -2.5165
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Laboratory of Theory of Biopolymers 2018