Project name: 1d0898727cefc04

Status: done

Started: 2020-02-12 02:07:39
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:05)
[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.                                                                     (00:00:06)
[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                                          (00:29:50)
[INFO]       Movie:    Creting movie with webm format                                              (00:39:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:39:28)
Show buried residues

Minimal score value
-4.7376
Maximal score value
1.1281
Average score
-1.2818
Total score value
-744.7258

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 -2.4661
4 K A -2.9937
5 S A 0.0000
6 E A -1.9601
7 I A 0.0000
8 A A 0.0000
9 H A -2.3547
10 R A 0.0000
11 F A -2.4429
12 K A -3.1530
13 D A -3.0229
14 L A -1.9581
15 G A -2.4586
16 E A -3.0781
17 E A -2.4822
18 H A -1.9111
19 F A 0.0000
20 K A -1.7711
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 -0.0410
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 -1.1599
33 Q A -1.5277
34 C A 0.0000
35 P A -1.5317
36 F A 0.0000
37 D A -2.9950
38 E A -3.0583
39 H A 0.0000
40 V A -2.3853
41 K A -3.2157
42 L A -2.2543
43 V A 0.0000
44 N A -3.0510
45 E A -3.5040
46 L A 0.0000
47 T A 0.0000
48 E A -3.2111
49 F A -1.9769
50 A A 0.0000
51 K A -2.6965
52 T A -1.7577
53 C A 0.0000
54 V A -1.4920
55 A A -1.0749
56 D A -2.3396
57 E A -2.5874
58 S A -1.8025
59 H A -1.8806
60 A A -1.3190
61 G A -1.4773
62 C A 0.0000
63 E A -3.2587
64 K A -2.2651
65 S A -1.2816
66 L A 0.0000
67 H A -0.6614
68 T A -0.8567
69 L A 0.0000
70 F A -0.4072
71 G A 0.0000
72 D A -1.2202
73 E A -1.0993
74 L A 0.0000
75 C A -1.3646
76 K A -1.4979
77 V A -0.3516
78 A A -0.6826
79 S A -1.2154
80 L A 0.0000
81 R A -3.0628
82 E A -2.6963
83 T A -1.6379
84 Y A -1.5459
85 G A -2.3357
86 D A -2.7867
87 M A 0.0000
88 A A 0.0000
89 D A -3.1421
90 C A 0.0000
91 C A -2.8113
92 E A -3.3944
93 K A -3.6509
94 Q A -3.0482
95 E A -2.6096
96 P A -2.3218
97 E A -3.1556
98 R A 0.0000
99 N A -2.2057
100 E A -2.6596
101 C A -2.1042
102 F A 0.0000
103 L A -0.9272
104 S A -1.0064
105 H A -1.4821
106 K A -1.0619
107 D A -2.0193
108 D A -1.6142
109 S A -1.4162
110 P A -1.6562
111 D A -2.3166
112 L A -1.1222
113 P A -1.1218
114 K A -1.6873
115 L A -0.3535
116 K A -1.6903
117 P A -1.5467
118 D A -1.8286
119 P A 0.0000
120 N A -2.0547
121 T A -1.9755
122 L A -1.8320
123 C A -2.7473
124 D A -3.3257
125 E A -3.8853
126 F A -3.6956
127 K A -3.7469
128 A A -3.3834
129 D A -4.6286
130 E A -4.7376
131 K A -4.0598
132 K A -3.9188
133 F A 0.0000
134 W A -2.3994
135 G A -1.8908
136 K A -2.0108
137 Y A 0.0000
138 L A 0.0000
139 Y A 0.0000
140 E A -0.8653
141 I A 0.0000
142 A A 0.0000
143 R A -1.0005
144 R A -1.1569
145 H A -0.5248
146 P A 0.0000
147 Y A -0.4111
148 F A 0.0000
149 Y A 0.0000
150 A A 0.0000
151 P A -0.3108
152 E A -0.5756
153 L A 0.0000
154 L A 0.0000
155 Y A -0.7809
156 Y A 0.0000
157 A A 0.0000
158 N A -1.6069
159 K A -1.5615
160 Y A 0.0000
161 N A 0.0000
162 G A -1.7322
163 V A -1.3637
164 F A 0.0000
165 Q A -2.7007
166 E A -3.1296
167 C A 0.0000
168 C A -2.9760
169 Q A -2.8968
170 A A -2.8708
171 E A -3.3740
172 D A -3.7231
173 K A -3.3607
174 G A -1.4625
175 A A -0.7541
176 C A -1.0902
177 L A 0.0000
178 L A 0.2376
179 P A -0.6085
180 K A -1.2192
181 I A -1.1956
182 E A -2.5606
183 T A -2.0116
184 M A 0.0000
185 R A -2.2902
186 E A -2.5951
187 K A -1.5596
188 V A 0.0000
189 L A 0.3084
190 T A -0.2113
191 S A -0.4198
192 S A 0.0243
193 A A -0.1100
194 R A -0.4691
195 Q A 0.0000
196 R A -0.7319
197 L A -0.5317
198 R A -0.8285
199 C A 0.0000
200 A A -1.0306
201 S A 0.0000
202 I A -1.9171
203 Q A -2.2631
204 K A -2.6049
205 F A -2.0217
206 G A -2.4539
207 E A -3.4658
208 R A -3.2948
209 A A -1.7916
210 L A 0.0000
211 K A -2.1868
212 A A -1.2168
213 W A -0.6149
214 S A 0.0000
215 V A 0.0000
216 A A 0.0000
217 R A -0.9861
218 L A -0.5377
219 S A 0.0000
220 Q A -1.4924
221 K A -2.0546
222 F A 0.0000
223 P A 0.0000
224 K A -2.2407
225 A A 0.0000
226 E A -2.0104
227 F A -0.4772
228 V A 0.4972
229 E A -1.3784
230 V A 0.0000
231 T A -0.5401
232 K A -0.8867
233 L A 0.0000
234 V A 0.0000
235 T A -1.1703
236 D A -1.4827
237 L A -0.9430
238 T A 0.0000
239 K A -2.0259
240 V A 0.0000
241 H A 0.0000
242 K A -2.0611
243 E A -2.1487
244 C A 0.0000
245 C A -1.1007
246 H A -1.6085
247 G A -1.0460
248 D A -1.3604
249 L A 0.0000
250 L A 0.0000
251 E A -1.8114
252 C A 0.0000
253 A A -1.4356
254 D A -2.2926
255 D A -3.2912
256 R A -2.2104
257 A A -1.9367
258 D A -3.1053
259 L A 0.0000
260 A A 0.0000
261 K A -2.8132
262 Y A -1.8584
263 I A 0.0000
264 C A -2.4024
265 D A -2.7272
266 N A -2.4413
267 Q A -2.4295
268 D A -2.7285
269 T A -1.8597
270 I A 0.0000
271 S A 0.0000
272 S A -2.2699
273 K A -2.7989
274 L A 0.0000
275 K A -3.5076
276 E A -3.6114
277 C A 0.0000
278 C A -2.5715
279 D A -3.0023
280 K A -2.2769
281 P A -0.7603
282 L A 0.1341
283 L A -0.0294
284 E A -1.1622
285 K A -1.3514
286 S A -0.9435
287 H A -0.7996
288 C A -1.3283
289 I A 0.0000
290 A A -1.1240
291 E A -2.4224
292 V A 0.0000
293 E A -3.4389
294 K A -2.8890
295 D A -1.7003
296 A A -0.7874
297 I A -0.1586
298 P A -1.2029
299 E A -2.2807
300 N A -1.8974
301 L A -0.7603
302 P A -0.6761
303 P A -0.7140
304 L A 0.0000
305 T A -1.2745
306 A A -1.8352
307 D A -3.1347
308 F A 0.0000
309 A A 0.0000
310 E A -3.4716
311 D A -3.8617
312 K A -4.1357
313 D A -3.8712
314 V A 0.0000
315 C A -3.2369
316 K A -3.6200
317 N A -3.0634
318 Y A 0.0000
319 Q A -3.5633
320 E A -3.4290
321 A A -2.4520
322 K A -2.8991
323 D A -2.7539
324 A A -0.9952
325 F A -1.1222
326 L A -0.9132
327 G A -0.6772
328 S A -0.3158
329 F A 0.0000
330 L A 0.0000
331 Y A 0.0000
332 E A -0.4644
333 Y A 0.0000
334 S A 0.0000
335 R A -0.9188
336 R A -0.6141
337 H A -0.9139
338 P A -1.5914
339 E A -2.4222
340 Y A -1.2210
341 A A 0.0000
342 V A -0.2666
343 S A 0.0000
344 V A 0.0000
345 L A 0.0000
346 L A 0.0000
347 R A 0.0000
348 L A 0.0000
349 A A 0.0000
350 K A -1.5420
351 E A -2.0094
352 Y A 0.0000
353 E A -2.2248
354 A A -2.0635
355 T A -1.8591
356 L A 0.0000
357 E A -3.2953
358 E A -3.0051
359 C A 0.0000
360 C A -2.6223
361 A A -2.4498
362 K A -3.6111
363 D A -3.5255
364 D A -3.4128
365 P A -2.4881
366 H A -2.3457
367 A A -0.7871
368 C A -0.5443
369 Y A 0.0000
370 S A -0.8976
371 T A -0.8872
372 V A 0.0000
373 F A -1.8004
374 D A -3.1303
375 K A -3.1761
376 L A 0.0000
377 K A -3.6205
378 H A -3.4179
379 L A -2.3487
380 V A 0.0000
381 D A -3.4470
382 E A -2.5362
383 P A 0.0000
384 Q A -2.7902
385 N A -2.8844
386 L A -1.9241
387 I A 0.0000
388 K A -3.3829
389 Q A -2.7670
390 N A -2.1168
391 C A 0.0000
392 D A -3.4266
393 Q A -2.4632
394 F A -1.8484
395 E A -2.9591
396 K A -2.5669
397 L A -0.3267
398 G A -0.4460
399 E A -0.5138
400 Y A 0.8005
401 G A 0.2258
402 F A 0.0000
403 Q A -0.3385
404 N A -0.4204
405 A A -0.3831
406 L A 0.0000
407 I A 0.0000
408 V A -0.6502
409 R A -1.6307
410 Y A -0.8235
411 T A 0.0000
412 R A -1.5947
413 K A -1.3009
414 V A 0.0000
415 P A -0.6686
416 Q A -0.4915
417 V A -0.2004
418 S A -0.5113
419 T A 0.0000
420 P A -0.9495
421 T A -0.9413
422 L A 0.0000
423 V A 0.0000
424 E A -2.1349
425 V A 0.0000
426 S A 0.0000
427 R A -1.5550
428 S A -1.2085
429 L A 0.0000
430 G A 0.0000
431 K A -1.2234
432 V A 0.0000
433 G A 0.0000
434 T A 0.0000
435 R A -1.3411
436 C A 0.0000
437 C A 0.0000
438 T A -1.2820
439 K A -2.1159
440 P A -2.1836
441 E A -3.1798
442 S A -2.7314
443 E A -3.3806
444 R A -2.7755
445 M A 0.0000
446 P A -1.2937
447 C A 0.0000
448 T A 0.0000
449 E A 0.0000
450 D A -0.1539
451 Y A 0.0770
452 L A 0.1185
453 S A -0.0884
454 L A -0.0436
455 I A -0.0338
456 L A 0.0000
457 N A 0.0000
458 R A -1.1705
459 L A 0.0000
460 C A 0.0000
461 V A 0.0000
462 L A -1.1396
463 H A -1.4531
464 E A -2.5031
465 K A -2.1827
466 T A -1.2885
467 P A -1.3239
468 V A -0.9980
469 S A -1.5529
470 E A -2.7448
471 K A -2.4569
472 V A 0.0000
473 T A -2.3753
474 K A -3.0381
475 C A 0.0000
476 C A 0.0000
477 T A -1.7971
478 E A -2.6496
479 S A -1.4713
480 L A 0.0000
481 V A 0.0000
482 N A -0.9056
483 R A 0.0000
484 R A -0.3066
485 P A -0.3660
486 C A -0.6779
487 F A 0.0000
488 S A -0.4429
489 A A -0.1568
490 L A 0.0000
491 T A -1.0974
492 P A -1.8382
493 D A -2.5094
494 E A -2.3569
495 T A -0.8182
496 Y A -0.0204
497 V A 1.1281
498 P A -0.1250
499 K A -0.7590
500 A A -0.6414
501 F A -1.0852
502 D A -1.9007
503 E A -2.5819
504 K A -2.4863
505 L A -1.2480
506 F A 0.0000
507 T A -1.0385
508 F A -0.4674
509 H A -1.5362
510 A A -1.6584
511 D A -1.8083
512 I A -1.4196
513 C A -0.8579
514 T A -0.6067
515 L A -1.2495
516 P A -1.6964
517 D A -2.8418
518 T A -2.3412
519 E A -3.1905
520 K A -2.9393
521 Q A -2.4692
522 I A -2.4403
523 K A -2.8107
524 K A -1.8988
525 Q A 0.0000
526 T A -1.2120
527 A A -0.8228
528 L A 0.0000
529 V A 0.0000
530 E A -0.7737
531 L A 0.0000
532 L A 0.0000
533 K A -0.8907
534 H A -1.1722
535 K A 0.0000
536 P A -1.6716
537 K A -2.0516
538 A A -1.7011
539 T A -2.3635
540 E A -3.4613
541 E A -3.6185
542 Q A -2.7654
543 L A 0.0000
544 K A -3.7667
545 T A -2.8057
546 V A 0.0000
547 M A 0.0000
548 E A -2.7081
549 N A -2.2847
550 F A 0.0000
551 V A -1.0604
552 A A -1.5464
553 F A 0.0000
554 V A -1.0169
555 D A -2.3563
556 K A -2.3766
557 C A 0.0000
558 C A -1.9745
559 A A -1.6198
560 A A -2.3525
561 D A -2.9508
562 D A -3.3505
563 K A -3.1149
564 E A -2.5421
565 A A -0.9456
566 C A -1.0305
567 F A -0.8257
568 A A -0.2687
569 V A 0.4943
570 E A -1.2796
571 G A 0.0000
572 P A -0.7055
573 K A -1.2896
574 L A -0.5441
575 V A 0.0000
576 V A 0.7620
577 S A 0.1703
578 T A 0.0000
579 Q A -0.1350
580 T A 0.2780
581 A A 0.1300
582 L A -0.0238
583 A A -0.2015
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Laboratory of Theory of Biopolymers 2018