Project name: moh2

Status: done

Started: 2024-07-22 22:34:49
Settings
Chain sequence(s) A: AENLWVTVYYGVPVWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEVVLENVTENFNMWKNDMVDQMQEDVISIWDQSLKPCVKLTPLCVTLQCTNYAPNLLSNMRGELKQCSFNITTEIRDKRQKVHALFYKLDIVPLDNENQNTSYRLINCNTSTCTQACPKVTFDPIPIHYCAPAGYAILKCNNKTFNGKGPCNNVSTVQCTHGIKPVVSTQLLLNGSLAEEEVVIRSKNLRNNAKIIIVQLNKSVEIVCTRPNNNTRRSIRIGPGQTFYAFGDIIGDIRMAHCNISGRNWSEAVNQVKKKLKEHFPHKNISFQSSSGGDLEITTHSFNCGGEFFYCNTSGLFNDTISNATIVLPCRIKQIINMWQEPGKCIYAPPIKGNITCKSDITGLLLLRDGGNALRPTEIFRPSGGDMRDNWRSELYKYKVVKIEPLGVAPTRCKRRVVGRRRRRRAVGIGAVSLGFLGAAGSTMGAASMTLTVQARNLLSGIVQQQSNLLRAPEPQQHLLKDTHWGIKQLQARVLAVEHYLRDQQLLGIWGCSGKLICCTNVPWNSSWSNRNLSEIWDNMTWLQWDKEISNYTQIIYGLLEESQNQQEKNEQDLLALD
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:41)
Show buried residues

Minimal score value
-4.3273
Maximal score value
2.173
Average score
-0.7489
Total score value
-459.8384

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 A A -1.3797
2 E A -2.6672
3 N A -2.4261
4 L A -1.8699
5 W A 0.0000
6 V A 0.0000
7 T A 0.0000
8 V A 0.0000
9 Y A 0.0000
10 Y A 0.0000
11 G A 0.0000
12 V A 0.0000
13 P A 0.0000
14 V A 0.0000
15 W A 0.0000
16 K A -2.0156
17 E A -2.6625
18 A A -2.0543
19 K A -2.3186
20 T A 0.0000
21 T A -0.4755
22 L A 0.0000
23 F A 0.0000
24 C A 0.0000
25 A A 0.0000
26 S A 0.0000
27 D A -1.6441
28 A A -1.3267
29 K A -1.9400
30 A A -1.0847
31 Y A -0.2988
32 E A -2.1914
33 K A -1.9860
34 E A -2.5257
35 V A -1.4561
36 H A -1.8419
37 N A 0.0000
38 V A 0.0000
39 W A 0.0000
40 A A 0.0000
41 T A -0.8641
42 H A -0.8981
43 A A 0.0000
44 C A 0.0000
45 V A -0.4045
46 P A -0.6322
47 T A -0.8557
48 D A 0.0000
49 P A -1.2674
50 N A -1.7895
51 P A -1.4784
52 Q A -1.3088
53 E A -0.8473
54 V A 0.0000
55 V A 0.8479
56 L A 0.0000
57 E A -2.2389
58 N A -2.3695
59 V A 0.0000
60 T A -1.7033
61 E A -1.4518
62 N A -1.9633
63 F A 0.0000
64 N A -1.6316
65 M A 0.0000
66 W A -0.2953
67 K A -1.7531
68 N A 0.0000
69 D A -1.5382
70 M A 0.0000
71 V A 0.0000
72 D A -1.7834
73 Q A -1.4349
74 M A 0.0000
75 Q A 0.0000
76 E A -1.8774
77 D A 0.0000
78 V A 0.0000
79 I A -0.2656
80 S A -0.5255
81 I A 0.0000
82 W A 0.0000
83 D A -1.0441
84 Q A -1.1144
85 S A -0.9503
86 L A 0.0000
87 K A -2.1146
88 P A -1.2159
89 C A 0.0000
90 V A -0.6724
91 K A -1.1547
92 L A 0.0000
93 T A -0.1661
94 P A -0.0794
95 L A 0.0000
96 C A 0.4911
97 V A 0.1842
98 T A -0.2966
99 L A 0.0000
100 Q A -2.0440
101 C A 0.0000
102 T A -1.4410
103 N A -1.1009
104 Y A -0.3998
105 A A -0.0743
106 P A -0.4190
107 N A -0.7422
108 L A 0.9560
109 L A 1.0900
110 S A -0.1130
111 N A -1.0734
112 M A -0.8295
113 R A -1.7405
114 G A -1.0376
115 E A 0.0000
116 L A 0.0000
117 K A 0.0000
118 Q A -1.1844
119 C A 0.0000
120 S A -1.5383
121 F A 0.0000
122 N A -2.5645
123 I A 0.0000
124 T A -2.4697
125 T A 0.0000
126 E A -2.2367
127 I A -1.3853
128 R A -3.0000
129 D A -3.4211
130 K A -3.7428
131 R A -4.0389
132 Q A -2.8204
133 K A -2.7079
134 V A 0.0000
135 H A -1.9083
136 A A 0.0000
137 L A 0.0000
138 F A 0.0000
139 Y A 0.0000
140 K A -0.2946
141 L A 0.2413
142 D A 0.0000
143 I A 0.0000
144 V A 0.6387
145 P A -1.1010
146 L A -1.6280
147 D A -2.8056
148 N A -3.6126
149 E A -3.9462
150 N A -3.8355
151 Q A -3.2330
152 N A -3.1256
153 T A -2.8234
154 S A -2.0219
155 Y A 0.0000
156 R A -0.2897
157 L A 0.0000
158 I A 0.5587
159 N A 0.0000
160 C A -0.1616
161 N A -1.0918
162 T A -0.8015
163 S A -0.9426
164 T A -0.7042
165 C A -0.4554
166 T A -0.7434
167 Q A 0.0000
168 A A 0.0000
169 C A -0.4778
170 P A -0.5915
171 K A -1.8030
172 V A -0.9532
173 T A -0.6128
174 F A -0.4790
175 D A -0.8960
176 P A -0.4660
177 I A -0.3676
178 P A -0.5640
179 I A 0.0000
180 H A -0.6249
181 Y A 0.0000
182 C A 0.0000
183 A A 0.0000
184 P A 0.0000
185 A A 0.0000
186 G A 0.2457
187 Y A 0.0000
188 A A 0.0000
189 I A 0.0000
190 L A 0.0000
191 K A -0.5804
192 C A 0.0000
193 N A -1.4816
194 N A -2.5263
195 K A -3.2684
196 T A -2.1700
197 F A 0.0000
198 N A -1.9735
199 G A 0.0000
200 K A -1.9390
201 G A -1.6648
202 P A -1.8439
203 C A 0.0000
204 N A -2.5435
205 N A -2.1703
206 V A 0.0000
207 S A 0.0000
208 T A 0.0000
209 V A 0.0000
210 Q A 0.0000
211 C A 0.0000
212 T A 0.0000
213 H A -1.0314
214 G A 0.0000
215 I A 0.0000
216 K A -0.6234
217 P A 0.0000
218 V A 0.0236
219 V A 0.2698
220 S A 0.0000
221 T A 0.0000
222 Q A 0.0000
223 L A 0.0000
224 L A 0.0000
225 L A 0.0000
226 N A -1.1862
227 G A -0.4856
228 S A -0.3077
229 L A -0.6577
230 A A 0.0000
231 E A -3.6072
232 E A -3.6683
233 E A -3.0545
234 V A 0.0000
235 V A 0.0000
236 I A 0.0000
237 R A 0.0000
238 S A -0.6641
239 K A -0.9431
240 N A -1.3720
241 L A -1.2774
242 R A -2.5014
243 N A -1.9327
244 N A -1.9724
245 A A -1.1622
246 K A -1.2847
247 I A -0.3602
248 I A 0.0000
249 I A 0.0000
250 V A 0.0000
251 Q A 0.0000
252 L A 0.0000
253 N A -2.2926
254 K A -2.7010
255 S A -1.5979
256 V A 0.0000
257 E A -2.6178
258 I A 0.0000
259 V A -0.7379
260 C A 0.0000
261 T A -0.4465
262 R A 0.0000
263 P A -1.2190
264 N A 0.0000
265 N A -1.3505
266 N A 0.0000
267 T A -1.3922
268 R A -1.8199
269 R A -2.4603
270 S A -1.3108
271 I A -1.0584
272 R A -1.8755
273 I A 0.0000
274 G A -1.2941
275 P A -1.0925
276 G A -1.2378
277 Q A -1.4739
278 T A -1.2667
279 F A 0.0000
280 Y A -0.5783
281 A A 0.0000
282 F A 0.0000
283 G A 0.0000
284 D A -1.0429
285 I A 0.0000
286 I A 0.5846
287 G A -0.9579
288 D A -2.1976
289 I A -1.3322
290 R A -1.9213
291 M A -0.3941
292 A A 0.0000
293 H A -0.3055
294 C A 0.0000
295 N A -0.4266
296 I A 0.0000
297 S A -1.0111
298 G A -1.1966
299 R A -2.3845
300 N A -1.9520
301 W A 0.0000
302 S A -1.6092
303 E A -1.8768
304 A A 0.0000
305 V A -0.9286
306 N A -1.3167
307 Q A -1.6204
308 V A 0.0000
309 K A 0.0000
310 K A -2.7184
311 K A -2.2022
312 L A 0.0000
313 K A -2.7591
314 E A -3.0375
315 H A -2.1663
316 F A 0.0000
317 P A -1.9932
318 H A -2.5834
319 K A -2.0655
320 N A -1.7855
321 I A 0.0000
322 S A -0.3219
323 F A 0.0000
324 Q A -1.4554
325 S A -1.0753
326 S A -0.6332
327 S A -0.7689
328 G A -0.9607
329 G A -1.2816
330 D A -1.4670
331 L A -0.4605
332 E A -0.6219
333 I A -0.4493
334 T A -0.6420
335 T A 0.0000
336 H A 0.0000
337 S A 0.0000
338 F A 0.0000
339 N A -0.4014
340 C A -0.6528
341 G A -0.7246
342 G A -0.3645
343 E A 0.0000
344 F A 0.0000
345 F A 0.0000
346 Y A 0.0000
347 C A 0.0000
348 N A -0.7725
349 T A 0.0000
350 S A -0.7123
351 G A -0.2993
352 L A 0.0000
353 F A 0.0000
354 N A -1.9037
355 D A -1.1809
356 T A -0.4761
357 I A 0.1290
358 S A -0.5524
359 N A -1.6932
360 A A -1.2100
361 T A -0.4840
362 I A 0.4092
363 V A 1.3958
364 L A 0.0000
365 P A -0.1770
366 C A 0.0000
367 R A -0.7200
368 I A 0.0000
369 K A -0.2954
370 Q A 0.0000
371 I A 0.0000
372 I A 0.0000
373 N A -1.3161
374 M A -0.7609
375 W A -0.9506
376 Q A -2.0718
377 E A -1.9749
378 P A -1.5606
379 G A -1.4374
380 K A -1.7823
381 C A 0.0000
382 I A 0.0000
383 Y A 0.0000
384 A A 0.0000
385 P A -0.3046
386 P A 0.0000
387 I A -0.7334
388 K A -1.9296
389 G A -1.3179
390 N A -1.7842
391 I A 0.0000
392 T A -0.6407
393 C A -0.6830
394 K A -2.0224
395 S A -1.6489
396 D A -1.9989
397 I A 0.0000
398 T A 0.0000
399 G A 0.0000
400 L A 0.0000
401 L A 0.0000
402 L A 0.0000
403 L A -0.1961
404 R A -1.2034
405 D A -1.5131
406 G A -1.6043
407 G A -1.2677
408 N A -1.4017
409 A A -0.5061
410 L A 0.0849
411 R A -1.7642
412 P A -1.1092
413 T A -0.8076
414 E A 0.0000
415 I A -0.3925
416 F A 0.0000
417 R A -0.6190
418 P A 0.0000
419 S A 0.0000
420 G A -0.3839
421 G A -1.0851
422 D A -1.1404
423 M A -0.4991
424 R A -1.1095
425 D A 0.0000
426 N A -0.3959
427 W A 0.0000
428 R A -0.5146
429 S A 0.0000
430 E A -0.4483
431 L A 0.0000
432 Y A 0.0000
433 K A -0.6516
434 Y A 0.0000
435 K A -1.2637
436 V A 0.0000
437 V A 0.0000
438 K A -1.2756
439 I A 0.0000
440 E A -0.4646
441 P A 0.0000
442 L A 0.1084
443 G A -0.0808
444 V A 0.0000
445 A A 0.0000
446 P A 0.0000
447 T A -1.2210
448 R A -2.5805
449 C A -1.6316
450 K A -1.7874
451 R A -1.2171
452 R A -1.4159
453 V A 0.9238
454 V A 0.9941
455 G A -0.7300
456 R A -2.7233
457 R A -4.0214
458 R A -4.2931
459 R A -4.3273
460 R A -3.9348
461 R A -2.7086
462 A A -0.2598
463 V A 1.5359
464 G A 1.0393
465 I A 2.1730
466 G A 1.1214
467 A A 1.2228
468 V A 1.9537
469 S A 1.0127
470 L A 0.9761
471 G A 0.4845
472 F A 0.0000
473 L A 0.0000
474 G A 0.0000
475 A A -0.3267
476 A A 0.0000
477 G A -1.2262
478 S A -1.0377
479 T A -0.9660
480 M A 0.0000
481 G A -0.4212
482 A A -0.1012
483 A A 0.0000
484 S A 0.6535
485 M A 0.9841
486 T A 0.5844
487 L A 0.0000
488 T A -0.0299
489 V A 0.1657
490 Q A 0.0000
491 A A -0.4431
492 R A -1.3516
493 N A 0.0000
494 L A 0.0000
495 L A 0.3237
496 S A -0.1591
497 G A 0.0000
498 I A 0.0000
499 V A -0.6458
500 Q A -1.2086
501 Q A -1.1647
502 Q A 0.0000
503 S A -0.7542
504 N A -1.1450
505 L A -0.2100
506 L A -0.7816
507 R A -1.8011
508 A A -1.1673
509 P A -1.4940
510 E A -2.4824
511 P A -1.7280
512 Q A -1.6527
513 Q A -1.7400
514 H A -1.9063
515 L A -0.2761
516 L A 0.0000
517 K A -2.4162
518 D A -2.0744
519 T A -1.0838
520 H A -0.5864
521 W A 0.0000
522 G A 0.0000
523 I A 0.4946
524 K A 0.0000
525 Q A 0.5030
526 L A 1.7745
527 Q A 0.9928
528 A A 0.0000
529 R A 0.7051
530 V A 1.9717
531 L A 1.0502
532 A A 0.0000
533 V A 1.5737
534 E A -0.4212
535 H A -0.1534
536 Y A 0.4932
537 L A 0.4101
538 R A -0.9522
539 D A 0.0000
540 Q A -0.8581
541 Q A -1.1711
542 L A -0.4562
543 L A 0.0000
544 G A -0.9223
545 I A -0.4352
546 W A 0.0000
547 G A -0.7946
548 C A 0.0000
549 S A -0.7684
550 G A -0.8788
551 K A -0.6685
552 L A 0.5332
553 I A 1.2235
554 C A 0.0000
555 C A -0.5916
556 T A 0.0000
557 N A -1.2029
558 V A -0.4187
559 P A -0.7005
560 W A 0.0000
561 N A -1.0670
562 S A -1.2771
563 S A -0.8779
564 W A -0.7415
565 S A -1.2886
566 N A -2.0912
567 R A -2.2447
568 N A -2.3649
569 L A 0.0000
570 S A -2.0241
571 E A -2.8296
572 I A 0.0000
573 W A -1.7537
574 D A -2.8601
575 N A -2.5155
576 M A 0.0000
577 T A -0.9289
578 W A 0.0000
579 L A -0.8960
580 Q A -1.5738
581 W A 0.0000
582 D A -1.7960
583 K A -2.6847
584 E A -2.1091
585 I A 0.0000
586 S A -1.5713
587 N A -1.6665
588 Y A -0.2883
589 T A -0.5640
590 Q A -0.4419
591 I A 1.0524
592 I A 0.0000
593 Y A 0.3672
594 G A 0.1050
595 L A 0.5476
596 L A 0.0000
597 E A -0.8910
598 E A -1.8143
599 S A -1.4469
600 Q A 0.0000
601 N A -2.2445
602 Q A -2.9012
603 Q A -3.3009
604 E A -3.7827
605 K A -3.9430
606 N A -3.1528
607 E A -3.0990
608 Q A -2.7869
609 D A -2.2008
610 L A 0.1336
611 L A 0.7714
612 A A 0.4845
613 L A 0.8232
614 D A -0.7347
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Laboratory of Theory of Biopolymers 2018