Project name: 1cf8cd2bc4c3b22

Status: done

Started: 2024-06-18 07:24:57
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]                                                (00:00:00)
[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                                          (00:12:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:58)
Show buried residues

Minimal score value
-3.9047
Maximal score value
1.2135
Average score
-1.1455
Total score value
-666.6678

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 -2.1941
2 T A -1.4065
3 H A -1.8330
4 K A -2.5077
5 S A -1.4652
6 E A 0.0000
7 I A 0.0000
8 A A 0.0000
9 H A -2.0228
10 R A -1.9247
11 F A 0.0000
12 K A -3.2258
13 D A -3.0890
14 L A -2.0629
15 G A -2.5957
16 E A -3.0634
17 E A -3.0181
18 H A 0.0000
19 F A 0.0000
20 K A -2.4935
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 -0.5434
30 Y A -0.2422
31 L A 0.0000
32 Q A 0.0000
33 Q A -0.7676
34 C A 0.0000
35 P A -0.7901
36 F A -1.3473
37 D A -2.4458
38 E A -1.7978
39 H A 0.0000
40 V A -2.1403
41 K A -2.8920
42 L A 0.0000
43 V A 0.0000
44 N A -3.0063
45 E A -3.0274
46 L A 0.0000
47 T A -2.6596
48 E A -3.0446
49 F A -1.5047
50 A A 0.0000
51 K A -2.9265
52 T A -2.0649
53 C A -1.7173
54 V A -1.1056
55 A A -1.1861
56 D A -2.8074
57 E A -2.8382
58 S A -1.7194
59 H A -1.4891
60 A A -0.6076
61 G A -0.7743
62 C A -1.5642
63 E A -2.5067
64 K A -1.9669
65 S A -1.5181
66 L A 0.0000
67 H A -0.8339
68 T A -0.8810
69 L A 0.0000
70 F A -0.1275
71 G A 0.0000
72 D A -1.0979
73 E A -0.9283
74 L A 0.0000
75 C A 0.0000
76 K A -1.6196
77 V A -0.6193
78 A A -0.6951
79 S A -1.2665
80 L A -1.8084
81 R A -3.4276
82 E A -3.1545
83 T A -1.8853
84 Y A -1.6571
85 G A -2.3726
86 D A -3.2393
87 M A 0.0000
88 A A -1.7965
89 D A -2.5083
90 C A 0.0000
91 C A -1.6324
92 E A -2.8863
93 K A -2.9979
94 Q A -2.9966
95 E A -2.7372
96 P A -2.5319
97 E A -3.5949
98 R A 0.0000
99 N A -2.3665
100 E A -2.7323
101 C A -1.9027
102 F A 0.0000
103 L A -0.2743
104 S A -0.4711
105 H A -0.9552
106 K A -1.0657
107 D A -2.2158
108 D A -2.3957
109 S A -1.9117
110 P A -1.6817
111 D A -2.0526
112 L A -1.1600
113 P A -1.3087
114 K A -2.0140
115 L A -0.9487
116 K A -1.5738
117 P A -1.2470
118 D A -1.1942
119 P A 0.0000
120 N A -1.9557
121 T A -1.6205
122 L A -1.7326
123 C A 0.0000
124 D A -3.3386
125 E A -3.4581
126 F A -3.0912
127 K A -3.1869
128 A A -2.7190
129 D A -3.2331
130 E A -3.3684
131 K A -3.3996
132 K A -3.3050
133 F A 0.0000
134 W A 0.0000
135 G A 0.0000
136 K A -1.4847
137 Y A 0.0000
138 L A 0.0000
139 Y A 0.0000
140 E A -0.5085
141 I A 0.0000
142 A A 0.0000
143 R A -0.8833
144 R A -1.3702
145 H A -0.9179
146 P A -0.6945
147 Y A -0.3254
148 F A 0.0000
149 Y A -0.0896
150 A A 0.0000
151 P A -0.2344
152 E A -0.3702
153 L A 0.0000
154 L A 0.0000
155 Y A -0.7450
156 Y A 0.0000
157 A A 0.0000
158 N A -2.0903
159 K A -2.5865
160 Y A 0.0000
161 N A 0.0000
162 G A -2.0330
163 V A 0.0000
164 F A 0.0000
165 Q A -2.4173
166 E A -2.2993
167 C A -1.9347
168 C A -1.1873
169 Q A -1.8720
170 A A -2.1402
171 E A -3.0908
172 D A -3.3609
173 K A -2.5048
174 G A -1.3233
175 A A -0.3947
176 C A -0.6341
177 L A 0.0000
178 L A -0.6910
179 P A -1.1364
180 K A -1.7959
181 I A 0.0000
182 E A -2.5660
183 T A -1.7852
184 M A 0.0000
185 R A -1.5768
186 E A -1.7074
187 K A -1.6928
188 V A 0.0000
189 L A -0.3539
190 T A -0.6455
191 S A -0.5844
192 S A 0.0000
193 A A 0.0000
194 R A -0.6803
195 Q A 0.0000
196 R A -0.5873
197 L A 0.0000
198 R A -0.6941
199 C A -0.8622
200 A A -0.8395
201 S A 0.0000
202 I A 0.0000
203 Q A -1.8160
204 K A -1.6424
205 F A -0.0603
206 G A -1.2419
207 E A -2.2770
208 R A -2.3919
209 A A -1.1004
210 L A 0.0000
211 K A -1.8833
212 A A -1.0273
213 W A 0.0000
214 S A 0.0000
215 V A 0.0000
216 A A 0.0000
217 R A -0.7493
218 L A 0.0000
219 S A 0.0000
220 Q A -1.5809
221 K A -2.6866
222 F A 0.0000
223 P A 0.0000
224 K A -2.6162
225 A A 0.0000
226 E A -1.5688
227 F A -0.1965
228 V A 0.9453
229 E A -0.3491
230 V A 0.0000
231 T A -0.4613
232 K A -1.1881
233 L A 0.0000
234 V A 0.0000
235 T A -1.1786
236 D A -1.7859
237 L A 0.0000
238 T A 0.0000
239 K A -1.9729
240 V A 0.0000
241 H A -1.1195
242 K A -1.8759
243 E A -1.9989
244 C A 0.0000
245 C A -1.1903
246 H A -1.7368
247 G A -1.5457
248 D A -1.3610
249 L A 0.0000
250 L A 0.0000
251 E A -1.8546
252 C A 0.0000
253 A A -1.2046
254 D A -1.9494
255 D A -2.5282
256 R A 0.0000
257 A A -1.7211
258 D A -2.8255
259 L A -1.8414
260 A A 0.0000
261 K A -2.4757
262 Y A -1.4700
263 I A 0.0000
264 C A -1.8090
265 D A -2.3503
266 N A -2.1898
267 Q A 0.0000
268 D A -2.6966
269 T A -1.6902
270 I A 0.0000
271 S A -2.6796
272 S A -2.5510
273 K A -3.7628
274 L A 0.0000
275 K A -3.6650
276 E A -3.7343
277 C A 0.0000
278 C A -2.1260
279 D A -3.0625
280 K A -2.5641
281 P A -1.1489
282 L A -0.1416
283 L A -0.5143
284 E A -1.5029
285 K A -1.5614
286 S A -1.0030
287 H A -0.8593
288 C A 0.0000
289 I A 0.0000
290 A A 0.0000
291 E A -2.5511
292 V A -2.6003
293 E A -3.6666
294 K A -3.9047
295 D A -3.4037
296 A A -1.8664
297 I A -1.2701
298 P A -1.3837
299 E A -2.2409
300 N A -1.9140
301 L A -0.8713
302 P A -0.7225
303 P A -0.7170
304 L A 0.0000
305 T A -1.0245
306 A A -0.7966
307 D A -1.2699
308 F A -1.3338
309 A A -1.7064
310 E A -2.7158
311 D A -2.7797
312 K A -3.1703
313 D A -2.5332
314 V A 0.0000
315 C A 0.0000
316 K A -3.3682
317 N A -2.8667
318 Y A 0.0000
319 Q A -3.2188
320 E A -3.2573
321 A A -2.1371
322 K A -2.5439
323 D A -1.6882
324 A A -0.8923
325 F A 0.0000
326 L A 0.0000
327 G A 0.0000
328 S A -0.3038
329 F A 0.0000
330 L A 0.0000
331 Y A 0.0000
332 E A -0.3328
333 Y A 0.0000
334 S A 0.0000
335 R A -1.3934
336 R A -1.0407
337 H A -0.6764
338 P A 0.0000
339 E A -1.2817
340 Y A -0.6032
341 A A 0.0000
342 V A 0.0116
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 -1.6978
351 E A -1.3741
352 Y A 0.0000
353 E A -2.0525
354 A A -1.6948
355 T A -1.6394
356 L A 0.0000
357 E A -2.9836
358 E A -2.9120
359 C A 0.0000
360 C A -2.4730
361 A A -2.2403
362 K A -3.6209
363 D A -3.4244
364 D A -3.3537
365 P A -2.4937
366 H A -1.8763
367 A A -0.8863
368 C A 0.0000
369 Y A -1.3585
370 S A -1.0216
371 T A -0.8863
372 V A 0.0000
373 F A 0.0000
374 D A -3.1671
375 K A -3.0674
376 L A 0.0000
377 K A -3.2016
378 H A -3.2500
379 L A -2.0961
380 V A 0.0000
381 D A -2.9446
382 E A -2.2453
383 P A 0.0000
384 Q A -2.3793
385 N A -2.6330
386 L A -1.5269
387 I A 0.0000
388 K A -3.0628
389 Q A -2.9061
390 N A -1.8965
391 C A -2.4556
392 D A -3.1353
393 Q A -2.3745
394 F A -2.0418
395 E A -3.1383
396 K A -2.7706
397 L A -1.0932
398 G A -1.0974
399 E A -0.6916
400 Y A 0.2759
401 G A -0.1411
402 F A 0.0000
403 Q A 0.0000
404 N A 0.0000
405 A A 0.0000
406 L A -0.0286
407 I A 0.0000
408 V A 0.0000
409 R A -0.9090
410 Y A 0.0000
411 T A 0.0000
412 R A -1.8297
413 K A -1.6149
414 V A 0.0000
415 P A -0.8342
416 Q A -0.7940
417 V A 0.0000
418 S A -0.5109
419 T A -0.8183
420 P A -0.9003
421 T A -0.7311
422 L A 0.0000
423 V A 0.0000
424 E A -1.9322
425 V A 0.0000
426 S A 0.0000
427 R A -0.9394
428 S A -0.8268
429 L A -0.2754
430 G A 0.0000
431 K A -0.6991
432 V A 0.0000
433 G A 0.0000
434 T A -0.5441
435 R A -0.9104
436 C A 0.0000
437 C A 0.0000
438 T A -1.1864
439 K A -1.9486
440 P A -2.1558
441 E A -2.8304
442 S A -2.2140
443 E A -2.6963
444 R A -2.2243
445 M A 0.0000
446 P A -0.7187
447 C A -0.6146
448 T A 0.0000
449 E A 0.0000
450 D A -0.2039
451 Y A 0.0000
452 L A 0.0723
453 S A 0.0000
454 L A 0.0000
455 I A 0.0000
456 L A 0.0000
457 N A 0.0000
458 R A -0.6179
459 L A 0.0000
460 C A 0.0000
461 V A -1.0197
462 L A -0.8754
463 H A -1.3624
464 E A -2.4785
465 K A -2.7267
466 T A -1.4106
467 P A -1.3216
468 V A 0.0000
469 S A -1.2431
470 E A -2.3599
471 K A -1.6970
472 V A 0.0000
473 T A -1.5437
474 K A -2.0594
475 C A 0.0000
476 C A -0.8527
477 T A -0.7928
478 E A -1.0416
479 S A -0.2246
480 L A 0.0000
481 V A 0.0000
482 N A -0.7156
483 R A 0.0000
484 R A 0.0000
485 P A -0.3211
486 C A -0.3988
487 F A -0.2137
488 S A -0.1260
489 A A -0.2961
490 L A 0.0000
491 T A -0.7327
492 P A -1.4003
493 D A -1.6505
494 E A -1.8473
495 T A -0.5394
496 Y A -0.1427
497 V A 0.7878
498 P A -0.8084
499 K A -1.8615
500 A A -1.2770
501 F A -1.4205
502 D A -2.7463
503 E A -2.9239
504 K A -2.6805
505 L A -1.3343
506 F A 0.0000
507 T A -1.0335
508 F A -0.5917
509 H A -0.9981
510 A A -1.2052
511 D A -1.8124
512 I A 0.0000
513 C A -0.6684
514 T A -0.6692
515 L A -0.6048
516 P A -1.1016
517 D A -1.9988
518 T A -1.3345
519 E A -1.1761
520 K A -1.2868
521 Q A -0.8563
522 I A -0.4776
523 K A -0.7738
524 K A 0.0000
525 Q A 0.0000
526 T A -0.5808
527 A A -0.2254
528 L A 0.0000
529 V A 0.0000
530 E A -1.1891
531 L A 0.0000
532 L A 0.0000
533 K A -1.8808
534 H A -1.9255
535 K A -1.9281
536 P A -1.8649
537 K A -2.4299
538 A A -1.5034
539 T A -1.5206
540 E A -1.9118
541 E A -2.6375
542 Q A -2.0013
543 L A 0.0000
544 K A -2.5926
545 T A -1.9168
546 V A 0.0000
547 M A 0.0000
548 E A -2.4593
549 N A -1.9430
550 F A 0.0000
551 V A -0.9436
552 A A -1.3307
553 F A 0.0000
554 V A -1.0612
555 D A -2.2093
556 K A -2.2017
557 C A -1.1523
558 C A -0.7082
559 A A -0.5992
560 A A -1.3841
561 D A -2.6764
562 D A -2.9864
563 K A -3.2421
564 E A -2.8822
565 A A -1.0794
566 C A -0.7287
567 F A 0.0000
568 A A 0.2421
569 V A 1.2135
570 E A -0.1427
571 G A 0.0000
572 P A -0.7736
573 K A -1.0932
574 L A 0.0000
575 V A -0.3655
576 V A 0.7922
577 S A -0.0161
578 T A 0.0000
579 Q A -0.3346
580 T A -0.0849
581 A A 0.0000
582 L A -0.7473
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Laboratory of Theory of Biopolymers 2018