Project name: Q-100M3BARUU

Status: done

Started: 2024-07-01 09:49:33
Settings
Chain sequence(s) A: DTHKSEIAHRFKDLGEEHFKGLVLIAFSQYLQQCPFDEHVKLVNELTEFAKTCVADESHAGCEKSLHTLFGDELCKVASLRETYGDMADCCEKQEPERNECFLSHKDDSPDLPKLKPDPNTLCDEFKADEKKFWGKYLYEIARRHPYFYAPELLYYANKYNGVFQECCQAEDKGACLLPKIETMREKVLTSSARQRLRCASIQKFGERALKAWSVARLSQKFPKAEFVEVTKLVTDLTKVHKECCHGDLLECADDRADLAKYICDNQDTISSKLKECCDKPLLEKSHCIAEVEKDAIPENLPPLTADFAEDKDVCKNYQEAKDAFLGSFLYEYSRRHPEYAVSVLLRLAKEYEATLEECCAKDDPHACYSTVFDKLKHLVDEPQNLIKQNCDQFEKLGEYGFQNALIVRYTRKVPQVSTPTLVEVSRSLGKVGTRCCTKPESERMPCTEDYLSLILNRLCVLHEKTPVSEKVTKCCTESLVNRRPCFSALTPDETYVPKAFDEKLFTFHADICTLPDTEKQIKKQTALVELLKHKPKATEEQLKTVMENFVAFVDKCCAADDKEACFAVEGPKLVVSTQTALA
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:11:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:46)
Show buried residues

Minimal score value
-4.1797
Maximal score value
1.3326
Average score
-1.2037
Total score value
-701.7655

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 D A -2.9483
2 T A -2.0317
3 H A -2.9296
4 K A -3.3124
5 S A -2.7082
6 E A -2.7437
7 I A 0.0000
8 A A -2.1368
9 H A -2.7137
10 R A 0.0000
11 F A 0.0000
12 K A -3.2640
13 D A -3.0760
14 L A -2.1198
15 G A -2.4121
16 E A -3.0278
17 E A -2.3795
18 H A -1.7308
19 F A 0.0000
20 K A -1.5340
21 G A 0.0000
22 L A 0.0000
23 V A 0.0000
24 L A 0.0000
25 I A 0.0000
26 A A 0.0000
27 F A 0.0000
28 S A 0.0000
29 Q A -0.4571
30 Y A 0.0000
31 L A 0.0000
32 Q A -1.3106
33 Q A -1.5728
34 C A 0.0000
35 P A -1.3686
36 F A -1.7105
37 D A -3.0590
38 E A -2.8397
39 H A 0.0000
40 V A -2.0862
41 K A -3.0066
42 L A -2.3342
43 V A 0.0000
44 N A -2.5680
45 E A -3.0438
46 L A 0.0000
47 T A 0.0000
48 E A -2.9869
49 F A -1.5877
50 A A 0.0000
51 K A -2.3797
52 T A -1.3784
53 C A -1.3673
54 V A -1.2954
55 A A -0.8954
56 D A -1.8642
57 E A -2.6423
58 S A -1.7301
59 H A -1.5283
60 A A -1.3370
61 G A -1.0859
62 C A 0.0000
63 E A -2.5197
64 K A -1.8235
65 S A -0.9837
66 L A -0.5583
67 H A -0.6119
68 T A -0.9296
69 L A -0.7975
70 F A 0.0000
71 G A 0.0000
72 D A -1.5193
73 E A -2.3486
74 L A 0.0000
75 C A -1.4317
76 K A -1.9970
77 V A -0.6153
78 A A -0.5007
79 S A -1.2133
80 L A -2.1406
81 R A -3.4966
82 E A -3.2704
83 T A -1.8713
84 Y A 0.0000
85 G A -2.5578
86 D A -3.4685
87 M A 0.0000
88 A A -2.1167
89 D A -2.7949
90 C A 0.0000
91 C A -2.1006
92 E A -3.0698
93 K A -3.3925
94 Q A -3.1146
95 E A -2.7264
96 P A -2.3979
97 E A -3.1795
98 R A -2.9988
99 N A -2.0450
100 E A -2.7071
101 C A -1.8956
102 F A 0.0000
103 L A -0.8917
104 S A -1.2064
105 H A -1.7463
106 K A -2.1829
107 D A -3.4133
108 D A -3.3904
109 S A -2.2066
110 P A -2.1226
111 D A -2.6959
112 L A -1.3859
113 P A -1.2617
114 K A -1.7177
115 L A -0.3882
116 K A -2.1227
117 P A -1.6723
118 D A -2.1078
119 P A -1.7972
120 N A -1.6426
121 T A -1.9513
122 L A -1.9094
123 C A 0.0000
124 D A -3.3178
125 E A -3.4756
126 F A 0.0000
127 K A -3.9061
128 A A -2.9739
129 D A -3.8144
130 E A -4.1797
131 K A -3.7037
132 K A -3.6529
133 F A 0.0000
134 W A 0.0000
135 G A 0.0000
136 K A -1.5276
137 Y A -0.6501
138 L A 0.0000
139 Y A 0.0000
140 E A -0.5199
141 I A 0.0000
142 A A 0.0000
143 R A -1.1029
144 R A -1.5114
145 H A -0.8167
146 P A -1.0322
147 Y A -0.2873
148 F A 0.0000
149 Y A 0.0000
150 A A 0.0000
151 P A 0.0000
152 E A -0.4476
153 L A 0.0000
154 L A 0.0000
155 Y A 0.0000
156 Y A 0.0000
157 A A 0.0000
158 N A -1.2577
159 K A -1.4584
160 Y A 0.0000
161 N A -1.7613
162 G A -1.6172
163 V A 0.0000
164 F A 0.0000
165 Q A -2.5390
166 E A -2.6046
167 C A 0.0000
168 C A -2.2286
169 Q A -2.4956
170 A A -2.5503
171 E A -3.3944
172 D A -3.5296
173 K A -3.1823
174 G A -1.7180
175 A A -1.0091
176 C A -0.8294
177 L A 0.0000
178 L A -0.0894
179 P A -0.7053
180 K A -1.2557
181 I A -1.4245
182 E A -2.7934
183 T A -1.9461
184 M A 0.0000
185 R A -2.3756
186 E A -2.5865
187 K A -1.6841
188 V A 0.0000
189 L A -0.0114
190 T A -0.7393
191 S A 0.0000
192 S A 0.0000
193 A A 0.0000
194 R A -1.1107
195 Q A 0.0000
196 R A -0.4772
197 L A -0.1547
198 R A -0.6471
199 C A 0.0000
200 A A -0.5156
201 S A 0.0000
202 I A -1.4432
203 Q A -1.6957
204 K A -1.3818
205 F A 0.0726
206 G A -1.3327
207 E A -2.6723
208 R A -2.5501
209 A A -1.3548
210 L A 0.0000
211 K A -1.9553
212 A A -1.0780
213 W A -0.5200
214 S A -0.6765
215 V A 0.0000
216 A A 0.0000
217 R A -0.8011
218 L A -0.2546
219 S A 0.0000
220 Q A 0.0000
221 K A -1.7216
222 F A 0.0000
223 P A 0.0000
224 K A -2.1657
225 A A 0.0000
226 E A -1.6017
227 F A -0.1681
228 V A 0.8588
229 E A -0.4948
230 V A 0.0000
231 T A -0.5004
232 K A -1.1701
233 L A 0.0000
234 V A 0.0000
235 T A -1.5783
236 D A -1.8925
237 L A -1.0587
238 T A 0.0000
239 K A -1.9126
240 V A 0.0000
241 H A -1.1949
242 K A -1.7798
243 E A -1.7228
244 C A 0.0000
245 C A 0.0000
246 H A -1.4564
247 G A -1.5328
248 D A -1.2130
249 L A -0.7224
250 L A 0.0000
251 E A -1.5960
252 C A 0.0000
253 A A -1.0133
254 D A -1.7959
255 D A -2.0906
256 R A 0.0000
257 A A -1.5629
258 D A -2.7191
259 L A 0.0000
260 A A 0.0000
261 K A -2.6940
262 Y A -1.8085
263 I A 0.0000
264 C A -2.4091
265 D A -2.6832
266 N A -2.2108
267 Q A -2.4256
268 D A -2.8924
269 T A -1.9990
270 I A 0.0000
271 S A 0.0000
272 S A -2.1788
273 K A -2.6051
274 L A 0.0000
275 K A -3.5191
276 E A -3.5503
277 C A 0.0000
278 C A -2.5639
279 D A -3.1416
280 K A -2.5222
281 P A -0.9480
282 L A -0.2852
283 L A -0.2363
284 E A -0.9143
285 K A -1.4763
286 S A -0.8586
287 H A -0.8363
288 C A -1.3929
289 I A 0.0000
290 A A -1.1267
291 E A -2.3955
292 V A 0.0000
293 E A -3.0073
294 K A -2.5793
295 D A 0.0000
296 A A -0.5590
297 I A -0.6142
298 P A -1.3164
299 E A -2.2493
300 N A -1.9933
301 L A -0.9810
302 P A -0.7601
303 P A -0.4614
304 L A -0.2306
305 T A -0.3274
306 A A -0.6380
307 D A -1.0288
308 F A -0.6458
309 A A 0.0000
310 E A -2.7691
311 D A -3.6447
312 K A -4.0018
313 D A -3.6337
314 V A 0.0000
315 C A 0.0000
316 K A -3.5884
317 N A -2.8749
318 Y A 0.0000
319 Q A -3.1563
320 E A -3.2492
321 A A -2.3571
322 K A -2.8676
323 D A -2.5432
324 A A -1.1373
325 F A -0.9373
326 L A -0.6392
327 G A -0.4077
328 S A -0.1492
329 F A 0.0000
330 L A 0.0462
331 Y A 0.0000
332 E A -0.1076
333 Y A -0.0012
334 S A 0.0000
335 R A 0.0000
336 R A -0.6671
337 H A -0.7864
338 P A -1.2780
339 E A -2.3877
340 Y A -1.0266
341 A A 0.0000
342 V A 0.0000
343 S A 0.0000
344 V A 0.0000
345 L A 0.0000
346 L A -0.4472
347 R A 0.0000
348 L A 0.0000
349 A A 0.0000
350 K A -2.3339
351 E A -2.5950
352 Y A 0.0000
353 E A -2.2843
354 A A -2.2004
355 T A -2.0947
356 L A 0.0000
357 E A -3.0247
358 E A -2.9843
359 C A 0.0000
360 C A -2.4637
361 A A -2.0461
362 K A -2.9191
363 D A -3.1156
364 D A -3.2431
365 P A -3.0377
366 H A -2.1022
367 A A -1.0589
368 C A 0.0000
369 Y A 0.0336
370 S A -0.4261
371 T A -0.7134
372 V A 0.0000
373 F A -1.1592
374 D A -2.5792
375 K A -3.2249
376 L A -2.2841
377 K A -2.8353
378 H A -2.3224
379 L A -1.5257
380 V A -1.1903
381 D A -2.0915
382 E A -1.7031
383 P A 0.0000
384 Q A -2.0824
385 N A -2.1326
386 L A -1.5092
387 I A 0.0000
388 K A -2.7936
389 Q A -2.5898
390 N A 0.0000
391 C A -2.1148
392 D A -3.3353
393 Q A -2.2092
394 F A -1.5696
395 E A -3.0373
396 K A -2.6550
397 L A -0.7061
398 G A -0.6404
399 E A -0.2531
400 Y A 0.9364
401 G A 0.2898
402 F A 0.0000
403 Q A 0.0830
404 N A -0.1912
405 A A -0.3956
406 L A -0.3144
407 I A 0.0000
408 V A -0.9073
409 R A -1.8888
410 Y A -1.0045
411 T A 0.0000
412 R A -1.8226
413 K A -1.8311
414 V A 0.0000
415 P A 0.0000
416 Q A -1.4270
417 V A 0.0000
418 S A -0.4764
419 T A 0.0000
420 P A -0.5593
421 T A -0.6915
422 L A 0.0000
423 V A 0.0000
424 E A -1.1348
425 V A 0.0000
426 S A 0.0000
427 R A -1.3199
428 S A -0.7763
429 L A -0.2520
430 G A 0.0000
431 K A -0.9609
432 V A 0.0000
433 G A 0.0000
434 T A -0.7235
435 R A -1.6594
436 C A 0.0000
437 C A -0.8931
438 T A -1.0826
439 K A -2.1515
440 P A -2.0129
441 E A -2.8912
442 S A -2.3530
443 E A -2.6962
444 R A -2.3654
445 M A -1.5739
446 P A -1.2165
447 C A -1.4612
448 T A 0.0000
449 E A -1.0397
450 D A -1.8066
451 Y A -0.5169
452 L A 0.0000
453 S A -0.6484
454 L A -0.0689
455 I A 0.0000
456 L A 0.0000
457 N A -0.2607
458 R A -1.0037
459 L A 0.0000
460 C A -0.6234
461 V A -1.2408
462 L A -1.4211
463 H A -1.9629
464 E A -2.6893
465 K A -2.5665
466 T A -1.6463
467 P A -1.6143
468 V A 0.0000
469 S A 0.0000
470 E A -2.8395
471 K A -2.4435
472 V A 0.0000
473 T A -2.3571
474 K A -2.9392
475 C A 0.0000
476 C A 0.0000
477 T A -1.6770
478 E A -2.4077
479 S A -1.0940
480 L A -0.0870
481 V A 0.0000
482 N A -0.5745
483 R A -0.6328
484 R A 0.0000
485 P A -0.2530
486 C A -0.1995
487 F A -0.2082
488 S A -0.0664
489 A A 0.0364
490 L A 0.0000
491 T A -0.9924
492 P A -1.6902
493 D A -2.1700
494 E A -1.8737
495 T A -0.4035
496 Y A 0.1539
497 V A 1.3326
498 P A 0.0886
499 K A -0.9886
500 A A -0.7018
501 F A -0.9929
502 D A -2.2623
503 E A -2.6664
504 K A -2.5687
505 L A -1.2724
506 F A 0.0000
507 T A -1.3529
508 F A 0.0000
509 H A -1.9941
510 A A -1.7793
511 D A -1.9132
512 I A -1.4329
513 C A 0.0000
514 T A -0.9033
515 L A -0.6987
516 P A -1.2084
517 D A -2.3506
518 T A -1.6438
519 E A -1.8125
520 K A -1.6373
521 Q A -1.6903
522 I A -1.3135
523 K A -1.5787
524 K A 0.0000
525 Q A 0.0000
526 T A 0.0000
527 A A 0.0000
528 L A 0.0000
529 V A 0.0000
530 E A -0.7837
531 L A 0.0000
532 L A 0.0000
533 K A -0.6655
534 H A -0.9407
535 K A -1.1623
536 P A -1.1088
537 K A -2.0325
538 A A -1.7082
539 T A -2.2569
540 E A -3.3498
541 E A -3.4150
542 Q A -2.4233
543 L A 0.0000
544 K A -3.1407
545 T A -2.2247
546 V A 0.0000
547 M A 0.0000
548 E A -2.0588
549 N A -1.8572
550 F A 0.0000
551 V A -0.2638
552 A A -1.0536
553 F A 0.0000
554 V A 0.0000
555 D A -1.9928
556 K A -2.0034
557 C A 0.0000
558 C A -1.4351
559 A A -1.4925
560 A A -2.2593
561 D A -2.9938
562 D A -3.1964
563 K A -2.7325
564 E A -2.4698
565 A A -1.2430
566 C A 0.0000
567 F A -0.8058
568 A A 0.0166
569 V A 0.6583
570 E A -0.5913
571 G A 0.0000
572 P A -0.3819
573 K A -1.0399
574 L A 0.0000
575 V A -0.0076
576 V A 0.9798
577 S A 0.0541
578 T A 0.0000
579 Q A 0.0330
580 T A 0.2583
581 A A -0.0255
582 L A 0.0000
583 A A -0.3506
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Laboratory of Theory of Biopolymers 2018