Project name: d7d8accf1d14e7b

Status: done

Started: 2020-02-09 14:03:44
Settings
Chain sequence(s) A: HKSEIAHRFKDLGEEHFKGLVLIAFSQYLQQCPFDEHVKLVNELTEFAKTCVADESHAGCEKSLHTLFGDELCKVASLRETYGDMADCCEKQEPERNECFLSHKDDSPDLPKLKPDPNTLCDEFKADEKKFWGKYLYEIARRHPYFYAPELLYYANKYNGVFQECCQAEDKGACLLPKIETMREKVLTSSARQRLRCASIQKFGERALKAWSVARLSQKFPKAEFVEVTKLVTDLTKVHKECCHGDLLECADDRADLAKYICDNQDTISSKLKECCDKPLLEKSHCIAEVEKDAIPENLPPLTADFAEDKDVCKNYQEAKDAFLGSFLYEYSRRHPEYAVSVLLRLAKEYEATLEECCAKDDPHACYSTVFDKLKHLVDEPQNLIKQNCDQFEKLGEYGFQNALIVRYTRKVPQVSTPTLVEVSRSLGKVGTRCCTKPESERMPCTEDYLSLILNRLCVLHEKTPVSEKVTKCCTESLVNRRPCFSALTPDETYVPKAFDEKLFTFHADICTLPDTEKQIKKQTALVELLKHKPKATEEQLKTVMENFVAFVDKCCAADDKEACFAVEGPKLVVSTQTALA
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)
[CRITICAL]   FoldX:    FoldX encountered an error: FoldX didn't produce expected repair files.     
                       Can't continue without it. This is unexpected and could indicate FoldX      
                       issues.                                                                     (00:00:02)
[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                                          (00:29:34)
[INFO]       Movie:    Creting movie with webm format                                              (00:38:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:38:30)
Show buried residues

Minimal score value
-3.9697
Maximal score value
1.0664
Average score
-1.2468
Total score value
-724.3715

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
3 H A -2.4930
4 K A -3.6902
5 S A 0.0000
6 E A -2.7652
7 I A 0.0000
8 A A 0.0000
9 H A -2.7553
10 R A -2.2314
11 F A 0.0000
12 K A -3.3856
13 D A -3.2772
14 L A -2.4771
15 G A -2.8525
16 E A -3.8501
17 E A -3.2678
18 H A -2.5069
19 F A 0.0000
20 K A -2.0714
21 G A 0.0000
22 L A 0.0000
23 V A 0.0000
24 L A -0.0550
25 I A 0.0000
26 A A 0.0000
27 F A 0.0000
28 S A 0.0000
29 Q A 0.0000
30 Y A 0.0000
31 L A 0.0000
32 Q A -0.9686
33 Q A -1.3606
34 C A 0.0000
35 P A -1.3038
36 F A -1.7418
37 D A -2.5837
38 E A -2.3170
39 H A 0.0000
40 V A -1.2274
41 K A -2.5752
42 L A -1.8145
43 V A 0.0000
44 N A -2.1406
45 E A -3.0699
46 L A 0.0000
47 T A 0.0000
48 E A -2.9381
49 F A -1.6883
50 A A 0.0000
51 K A -2.8147
52 T A -1.5938
53 C A 0.0000
54 V A -1.2215
55 A A -1.0055
56 D A -2.5150
57 E A -2.9294
58 S A -2.2094
59 H A -1.8500
60 A A -1.3161
61 G A -1.5394
62 C A 0.0000
63 E A -3.9697
64 K A -2.9254
65 S A -1.8118
66 L A 0.0000
67 H A -0.8558
68 T A -1.1449
69 L A 0.0000
70 F A -0.5940
71 G A 0.0000
72 D A -1.1298
73 E A -1.4237
74 L A 0.0000
75 C A 0.0000
76 K A -2.1454
77 V A 0.0000
78 A A -1.1500
79 S A -1.5412
80 L A 0.0000
81 R A -3.5282
82 E A -2.8828
83 T A -2.1118
84 Y A 0.0000
85 G A -2.4872
86 D A -2.8843
87 M A 0.0000
88 A A -2.9469
89 D A -3.5168
90 C A 0.0000
91 C A -3.0047
92 E A -3.4053
93 K A -3.6169
94 Q A -3.4471
95 E A -3.5131
96 P A -2.9055
97 E A -3.5079
98 R A -3.2087
99 N A -2.4582
100 E A -2.5294
101 C A -2.1721
102 F A 0.0000
103 L A -0.4402
104 S A -0.9632
105 H A -1.4342
106 K A -1.2012
107 D A -2.0460
108 D A -1.6435
109 S A -1.5847
110 P A -1.7182
111 D A -2.1455
112 L A -1.2710
113 P A -1.1156
114 K A -1.6315
115 L A -0.3281
116 K A -1.8527
117 P A -1.5890
118 D A -2.6053
119 P A -2.0649
120 N A -2.7279
121 T A -2.6621
122 L A -2.3261
123 C A 0.0000
124 D A -3.7089
125 E A -3.6131
126 F A -3.0484
127 K A -3.1516
128 A A -2.4128
129 D A -2.8353
130 E A -2.9514
131 K A -3.0124
132 K A -3.3801
133 F A -2.3903
134 W A -1.8090
135 G A 0.0000
136 K A -1.8001
137 Y A 0.0000
138 L A 0.0000
139 Y A 0.0000
140 E A -1.0403
141 I A 0.0000
142 A A 0.0000
143 R A -0.8983
144 R A -1.4081
145 H A -0.8429
146 P A 0.0000
147 Y A -0.2305
148 F A 0.0000
149 Y A 0.0000
150 A A 0.0000
151 P A -0.2953
152 E A -0.5727
153 L A 0.0000
154 L A 0.0000
155 Y A 0.0000
156 Y A -0.7493
157 A A 0.0000
158 N A -1.3806
159 K A -1.5052
160 Y A 0.0000
161 N A -1.7316
162 G A -1.9002
163 V A 0.0000
164 F A 0.0000
165 Q A -2.8068
166 E A -2.9686
167 C A 0.0000
168 C A 0.0000
169 Q A -2.8825
170 A A -2.9274
171 E A -3.2510
172 D A -3.2941
173 K A -3.0459
174 G A -1.6896
175 A A -1.0777
176 C A -1.5097
177 L A 0.0000
178 L A -0.5974
179 P A -1.2303
180 K A -1.8197
181 I A 0.0000
182 E A -2.9042
183 T A -2.1189
184 M A 0.0000
185 R A -2.2875
186 E A -2.2727
187 K A -1.7764
188 V A 0.0000
189 L A 0.3861
190 T A -0.3256
191 S A -0.5205
192 S A 0.0000
193 A A -0.3077
194 R A -0.6903
195 Q A 0.0000
196 R A -0.8045
197 L A 0.0000
198 R A -0.7509
199 C A -0.9810
200 A A -0.9272
201 S A 0.0000
202 I A -1.3693
203 Q A -1.8255
204 K A -1.7810
205 F A -0.5281
206 G A -1.3581
207 E A -2.1645
208 R A -2.4065
209 A A -1.2702
210 L A 0.0000
211 K A -1.5778
212 A A -1.0501
213 W A -0.4318
214 S A 0.0000
215 V A 0.0000
216 A A 0.0000
217 R A -0.4346
218 L A 0.0000
219 S A 0.0000
220 Q A -1.2803
221 K A -1.9353
222 F A 0.0000
223 P A 0.0000
224 K A -1.8788
225 A A 0.0000
226 E A -1.8424
227 F A -0.4388
228 V A 0.5765
229 E A -1.1272
230 V A 0.0000
231 T A -0.6149
232 K A -1.0793
233 L A 0.0000
234 V A 0.0000
235 T A -1.2954
236 D A -1.3373
237 L A -0.7297
238 T A 0.0000
239 K A -1.8541
240 V A 0.0000
241 H A 0.0000
242 K A -1.7876
243 E A -2.0477
244 C A -1.0966
245 C A -0.9773
246 H A -1.5135
247 G A -0.9138
248 D A -1.1921
249 L A 0.0000
250 L A 0.0000
251 E A -1.0648
252 C A 0.0000
253 A A 0.0000
254 D A -1.7555
255 D A -2.2819
256 R A -1.7710
257 A A -1.5762
258 D A -2.7434
259 L A 0.0000
260 A A 0.0000
261 K A -2.5186
262 Y A -1.5058
263 I A 0.0000
264 C A -2.2568
265 D A -2.6120
266 N A -2.1616
267 Q A -2.4440
268 D A -2.7257
269 T A -1.9933
270 I A 0.0000
271 S A 0.0000
272 S A -2.0121
273 K A -2.4578
274 L A 0.0000
275 K A -3.6761
276 E A -3.6459
277 C A 0.0000
278 C A -2.9118
279 D A -3.3578
280 K A -2.5038
281 P A -0.8249
282 L A -0.2210
283 L A 0.0767
284 E A -0.8062
285 K A -1.6166
286 S A -0.9130
287 H A -0.7266
288 C A -1.3492
289 I A 0.0000
290 A A -1.2354
291 E A -2.4251
292 V A 0.0000
293 E A -2.8880
294 K A -2.3440
295 D A 0.0000
296 A A -0.5039
297 I A -0.0057
298 P A -1.1617
299 E A -2.2420
300 N A -1.8828
301 L A -0.7672
302 P A -0.6981
303 P A -0.5837
304 L A -0.7744
305 T A -1.1374
306 A A -1.7956
307 D A -2.8949
308 F A 0.0000
309 A A 0.0000
310 E A -3.3408
311 D A -3.5286
312 K A -3.8799
313 D A -3.9064
314 V A 0.0000
315 C A -2.7760
316 K A -3.9029
317 N A -3.7144
318 Y A -3.2619
319 Q A -3.7672
320 E A -3.8592
321 A A -2.8299
322 K A -3.9150
323 D A -3.1611
324 A A -1.7538
325 F A 0.0000
326 L A -1.3074
327 G A -0.9041
328 S A -0.5429
329 F A 0.0000
330 L A 0.0000
331 Y A 0.0000
332 E A -0.4145
333 Y A 0.0000
334 S A 0.0000
335 R A -0.8351
336 R A -0.6790
337 H A -0.9647
338 P A 0.0000
339 E A -2.6199
340 Y A -1.0965
341 A A 0.0000
342 V A -0.0593
343 S A 0.0914
344 V A 0.0000
345 L A 0.0000
346 L A 0.0433
347 R A 0.0000
348 L A 0.0000
349 A A 0.0000
350 K A -1.2765
351 E A -1.4186
352 Y A 0.0000
353 E A -1.9957
354 A A -1.8065
355 T A -1.7049
356 L A 0.0000
357 E A -2.9990
358 E A -2.9411
359 C A 0.0000
360 C A -2.1542
361 A A -2.1332
362 K A -3.5371
363 D A -3.4508
364 D A -3.1651
365 P A -2.5170
366 H A -2.3633
367 A A -0.9540
368 C A -0.4879
369 Y A 0.0000
370 S A -1.1492
371 T A -1.0191
372 V A 0.0000
373 F A -1.6953
374 D A -3.1366
375 K A -2.9996
376 L A 0.0000
377 K A -3.4233
378 H A -3.1739
379 L A -2.1801
380 V A 0.0000
381 D A -2.4399
382 E A -2.6104
383 P A 0.0000
384 Q A -2.3994
385 N A -2.2817
386 L A -1.8432
387 I A 0.0000
388 K A -3.4641
389 Q A -2.9434
390 N A -2.3773
391 C A 0.0000
392 D A -3.6902
393 Q A -2.7317
394 F A -2.2048
395 E A -3.1071
396 K A -2.8264
397 L A -0.9612
398 G A -1.1745
399 E A -0.9653
400 Y A 0.1042
401 G A -0.3334
402 F A 0.0000
403 Q A 0.0000
404 N A 0.0000
405 A A -0.6504
406 L A 0.0000
407 I A 0.0000
408 V A 0.0000
409 R A -2.1155
410 Y A -0.8887
411 T A 0.0000
412 R A -1.6992
413 K A -1.2654
414 V A 0.0000
415 P A 0.0000
416 Q A -0.8112
417 V A 0.0000
418 S A -0.4031
419 T A 0.0000
420 P A -0.8070
421 T A -0.7956
422 L A 0.0000
423 V A 0.0000
424 E A -1.8593
425 V A -1.0315
426 S A 0.0000
427 R A -1.0572
428 S A -0.8223
429 L A 0.0000
430 G A 0.0000
431 K A -0.9955
432 V A 0.0000
433 G A -0.8448
434 T A 0.0000
435 R A -1.6513
436 C A 0.0000
437 C A -1.7322
438 T A -1.1674
439 K A -2.0818
440 P A -2.0110
441 E A -3.2478
442 S A -2.5483
443 E A -2.8523
444 R A -2.5142
445 M A 0.0000
446 P A -0.8906
447 C A -0.6817
448 T A 0.0000
449 E A 0.0000
450 D A -0.2112
451 Y A 0.1158
452 L A 0.0000
453 S A -0.3325
454 L A 0.0000
455 I A 0.0000
456 L A 0.0000
457 N A 0.0000
458 R A -1.2456
459 L A 0.0000
460 C A 0.0000
461 V A -1.3308
462 L A -1.3020
463 H A -1.5743
464 E A -2.7045
465 K A -2.5484
466 T A -1.4562
467 P A -1.3651
468 V A -0.9871
469 S A 0.0000
470 E A -2.4593
471 K A -1.8172
472 V A 0.0000
473 T A -1.9413
474 K A -2.5860
475 C A 0.0000
476 C A -1.3525
477 T A -1.2525
478 E A -1.7744
479 S A -0.6007
480 L A -0.2053
481 V A -0.2636
482 N A -0.9953
483 R A -0.8733
484 R A -0.3843
485 P A -0.4707
486 C A -0.6761
487 F A 0.0000
488 S A -0.0302
489 A A 0.0198
490 L A -0.0610
491 T A -0.7150
492 P A -1.3232
493 D A -1.3175
494 E A -2.1146
495 T A -0.5284
496 Y A -0.0133
497 V A 1.0664
498 P A -0.3073
499 K A -0.9474
500 A A 0.0736
501 F A 0.3717
502 D A -1.5405
503 E A -2.5220
504 K A -2.4776
505 L A -1.1519
506 F A 0.0000
507 T A -1.1732
508 F A -1.2670
509 H A -2.0575
510 A A -2.2200
511 D A -2.3018
512 I A 0.0000
513 C A -1.3136
514 T A -0.9484
515 L A -1.2881
516 P A -1.7842
517 D A -2.4599
518 T A -1.8590
519 E A -2.3124
520 K A -2.2370
521 Q A -1.3923
522 I A -1.3456
523 K A -1.3076
524 K A -0.7718
525 Q A 0.0000
526 T A -0.6802
527 A A 0.0000
528 L A 0.0000
529 V A 0.0000
530 E A -0.5634
531 L A 0.0000
532 L A 0.0000
533 K A 0.0000
534 H A -0.7048
535 K A -1.0394
536 P A -1.4800
537 K A -2.3825
538 A A -1.6673
539 T A -2.1449
540 E A -3.3372
541 E A -3.1680
542 Q A -2.3946
543 L A 0.0000
544 K A -2.7167
545 T A -2.3023
546 V A 0.0000
547 M A 0.0000
548 E A -2.6044
549 N A -2.3318
550 F A 0.0000
551 V A -1.4696
552 A A -1.8156
553 F A 0.0000
554 V A 0.0000
555 D A -2.5463
556 K A -2.5080
557 C A 0.0000
558 C A -1.9196
559 A A -1.5589
560 A A -2.4616
561 D A -3.0056
562 D A -3.4178
563 K A -3.2945
564 E A -2.8919
565 A A -1.5355
566 C A 0.0000
567 F A 0.0000
568 A A -0.7068
569 V A 0.5732
570 E A -1.0901
571 G A 0.0000
572 P A -1.4235
573 K A -1.5028
574 L A -0.7942
575 V A 0.0000
576 V A 0.6576
577 S A -0.0366
578 T A 0.0000
579 Q A -0.2654
580 T A 0.0275
581 A A -0.1646
582 L A 0.0000
583 A A -0.4257
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Laboratory of Theory of Biopolymers 2018