Project name: 432270f23e833f5

Status: done

Started: 2024-06-18 08:22:22
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                                          (00:11:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:21)
Show buried residues

Minimal score value
-3.8165
Maximal score value
1.2057
Average score
-1.192
Total score value
-693.7592

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 -2.3679
2 T A -1.6706
3 H A -2.1802
4 K A -3.0106
5 S A 0.0000
6 E A 0.0000
7 I A 0.0000
8 A A -1.3224
9 H A -1.5825
10 R A 0.0000
11 F A -1.9137
12 K A -2.5317
13 D A -2.7440
14 L A -1.6543
15 G A -2.1671
16 E A -2.9032
17 E A -2.6974
18 H A -1.6268
19 F A 0.0000
20 K A -1.5952
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 0.0000
30 Y A -0.1354
31 L A 0.0000
32 Q A 0.0000
33 Q A -0.5683
34 C A 0.0000
35 P A -0.9844
36 F A -1.3794
37 D A -2.7588
38 E A -3.0394
39 H A 0.0000
40 V A -1.6860
41 K A -2.8912
42 L A -1.9234
43 V A 0.0000
44 N A -2.4248
45 E A -3.0029
46 L A 0.0000
47 T A -2.2896
48 E A -3.0240
49 F A -1.5168
50 A A 0.0000
51 K A -2.1364
52 T A -1.3508
53 C A 0.0000
54 V A -0.6792
55 A A -1.0548
56 D A -1.9199
57 E A -2.5466
58 S A -1.6134
59 H A -1.5434
60 A A -1.1129
61 G A 0.0000
62 C A -1.9906
63 E A -3.1210
64 K A -2.2462
65 S A -1.7270
66 L A 0.0000
67 H A -1.3643
68 T A -1.2258
69 L A 0.0000
70 F A -0.9529
71 G A 0.0000
72 D A -2.8150
73 E A -2.1062
74 L A 0.0000
75 C A -1.9080
76 K A -2.5210
77 V A -0.9660
78 A A -0.8924
79 S A -1.4694
80 L A -2.1064
81 R A -3.7733
82 E A -3.2577
83 T A -2.0396
84 Y A 0.0000
85 G A -2.7039
86 D A -3.4348
87 M A -2.2281
88 A A -2.5311
89 D A -3.0393
90 C A -2.5900
91 C A 0.0000
92 E A -3.4295
93 K A -3.5773
94 Q A -3.4720
95 E A -3.3252
96 P A -2.5983
97 E A -3.4807
98 R A 0.0000
99 N A -2.6449
100 E A -2.7685
101 C A -1.5335
102 F A 0.0000
103 L A 0.0000
104 S A -1.2394
105 H A -1.2582
106 K A -1.4194
107 D A -2.3474
108 D A -2.6918
109 S A -1.8350
110 P A -1.7181
111 D A -2.0634
112 L A -1.0191
113 P A -1.3083
114 K A -2.0839
115 L A -1.1563
116 K A -2.2766
117 P A -1.7820
118 D A -1.2803
119 P A 0.0000
120 N A -1.9767
121 T A -2.0611
122 L A -1.6205
123 C A -2.1558
124 D A -3.3388
125 E A -3.4498
126 F A -3.1074
127 K A -3.1452
128 A A -2.6364
129 D A -3.3184
130 E A -3.5106
131 K A -3.1674
132 K A -2.7795
133 F A 0.0000
134 W A -1.7465
135 G A 0.0000
136 K A -1.4568
137 Y A 0.0000
138 L A 0.0000
139 Y A 0.0000
140 E A -0.3643
141 I A 0.0000
142 A A 0.0000
143 R A -0.7564
144 R A -1.2331
145 H A -0.9027
146 P A 0.0000
147 Y A -0.4363
148 F A 0.0000
149 Y A 0.0000
150 A A 0.0000
151 P A 0.0000
152 E A -0.4090
153 L A 0.0000
154 L A 0.0000
155 Y A -0.5043
156 Y A 0.0000
157 A A 0.0000
158 N A -1.5627
159 K A -1.5499
160 Y A 0.0000
161 N A -1.6854
162 G A -1.6040
163 V A -1.3851
164 F A 0.0000
165 Q A -1.9472
166 E A -2.2692
167 C A -1.9151
168 C A -1.3256
169 Q A -1.9001
170 A A -2.1382
171 E A -2.9598
172 D A -2.9995
173 K A -2.2425
174 G A -1.2482
175 A A -0.3339
176 C A -0.1323
177 L A 0.0000
178 L A -0.1944
179 P A -0.9622
180 K A -1.4066
181 I A 0.0000
182 E A -2.5262
183 T A -1.7330
184 M A -1.6048
185 R A -1.7624
186 E A -1.6100
187 K A -1.4591
188 V A 0.0000
189 L A -0.1785
190 T A -0.4961
191 S A -0.4407
192 S A 0.0000
193 A A 0.0000
194 R A -0.4944
195 Q A 0.0000
196 R A -0.8183
197 L A 0.0000
198 R A -0.8206
199 C A 0.0000
200 A A -1.0090
201 S A 0.0000
202 I A 0.0000
203 Q A -2.1265
204 K A -1.9335
205 F A -0.6955
206 G A -1.5341
207 E A -2.3393
208 R A -2.3729
209 A A -1.1955
210 L A 0.0000
211 K A -1.6314
212 A A -1.0456
213 W A 0.0000
214 S A -0.5163
215 V A 0.0000
216 A A 0.0000
217 R A -0.7668
218 L A 0.0000
219 S A 0.0000
220 Q A 0.0000
221 K A -1.9167
222 F A 0.0000
223 P A 0.0000
224 K A -2.3256
225 A A 0.0000
226 E A -1.2564
227 F A -0.1010
228 V A 1.0257
229 E A -0.1659
230 V A 0.0000
231 T A -0.3916
232 K A -0.9841
233 L A 0.0000
234 V A 0.0000
235 T A -1.3742
236 D A -1.5593
237 L A -1.2816
238 T A 0.0000
239 K A -2.6003
240 V A 0.0000
241 H A -1.5349
242 K A -2.4070
243 E A -2.2073
244 C A -1.4501
245 C A -1.4812
246 H A -1.6975
247 G A -1.2522
248 D A -1.3032
249 L A -0.6635
250 L A 0.0000
251 E A -2.1836
252 C A 0.0000
253 A A 0.0000
254 D A -2.2455
255 D A -3.2329
256 R A 0.0000
257 A A 0.0000
258 D A -3.0056
259 L A 0.0000
260 A A -1.8274
261 K A -2.2925
262 Y A -1.2572
263 I A 0.0000
264 C A -1.2497
265 D A -2.4715
266 N A -2.8336
267 Q A -2.2140
268 D A -2.7335
269 T A -1.6679
270 I A -1.3902
271 S A -2.2313
272 S A -2.3278
273 K A -2.7106
274 L A 0.0000
275 K A -3.5882
276 E A -3.6048
277 C A 0.0000
278 C A -2.3530
279 D A -3.1221
280 K A -2.4878
281 P A -0.9602
282 L A -0.4849
283 L A 0.0000
284 E A -0.8495
285 K A -1.4551
286 S A 0.0000
287 H A -0.6283
288 C A -1.3070
289 I A 0.0000
290 A A 0.0000
291 E A -2.4105
292 V A 0.0000
293 E A -3.0304
294 K A -2.6977
295 D A -2.6838
296 A A -1.4276
297 I A -0.8624
298 P A -1.3997
299 E A -2.4018
300 N A -1.9538
301 L A -1.0623
302 P A -0.9287
303 P A -0.8416
304 L A 0.0000
305 T A -0.8786
306 A A -1.0162
307 D A -1.4556
308 F A -1.3882
309 A A -1.7360
310 E A -3.1294
311 D A -3.7845
312 K A -3.3690
313 D A -3.5345
314 V A 0.0000
315 C A 0.0000
316 K A -3.7355
317 N A -3.1346
318 Y A 0.0000
319 Q A -3.2221
320 E A -3.4093
321 A A -2.5491
322 K A -3.3093
323 D A -2.7946
324 A A -1.3442
325 F A -1.3049
326 L A -1.1147
327 G A 0.0000
328 S A -0.0836
329 F A 0.0000
330 L A 0.0000
331 Y A 0.0000
332 E A -0.4257
333 Y A 0.0000
334 S A 0.0000
335 R A -1.0107
336 R A -1.0663
337 H A -0.6029
338 P A 0.0000
339 E A -1.4753
340 Y A -0.5682
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 -0.3678
347 R A -0.7670
348 L A 0.0000
349 A A 0.0000
350 K A -1.7970
351 E A -1.7483
352 Y A 0.0000
353 E A -2.5364
354 A A -1.9464
355 T A 0.0000
356 L A 0.0000
357 E A -3.3721
358 E A -3.1738
359 C A 0.0000
360 C A -2.7605
361 A A -2.2483
362 K A -3.5955
363 D A -3.3195
364 D A -3.0378
365 P A 0.0000
366 H A -2.1359
367 A A -0.6754
368 C A 0.0000
369 Y A -1.1660
370 S A -0.6589
371 T A -0.8582
372 V A 0.0000
373 F A -1.4802
374 D A -2.8987
375 K A -2.8872
376 L A 0.0000
377 K A -3.3761
378 H A -3.1678
379 L A -2.0713
380 V A 0.0000
381 D A -3.0206
382 E A -2.7876
383 P A 0.0000
384 Q A -1.8400
385 N A -1.9118
386 L A -1.3958
387 I A 0.0000
388 K A -2.6153
389 Q A -2.6320
390 N A -2.3697
391 C A -2.4674
392 D A -3.8165
393 Q A -3.4215
394 F A 0.0000
395 E A -3.6942
396 K A -3.2957
397 L A -1.6111
398 G A -1.8729
399 E A -2.5488
400 Y A -0.9543
401 G A 0.0000
402 F A -1.0753
403 Q A 0.0000
404 N A 0.0000
405 A A 0.0000
406 L A -0.3252
407 I A 0.0000
408 V A 0.0000
409 R A -1.8391
410 Y A -0.9019
411 T A 0.0000
412 R A -2.1639
413 K A -1.7023
414 V A 0.0000
415 P A -0.8467
416 Q A -1.3191
417 V A 0.0000
418 S A -0.6890
419 T A -0.6320
420 P A -0.6348
421 T A -0.6853
422 L A 0.0000
423 V A 0.0000
424 E A -1.2576
425 V A 0.0000
426 S A 0.0000
427 R A -1.4870
428 S A -0.9495
429 L A -0.3877
430 G A 0.0000
431 K A -1.6533
432 V A 0.0000
433 G A -1.3462
434 T A -0.7425
435 R A -1.0311
436 C A 0.0000
437 C A -1.3197
438 T A -1.1378
439 K A -2.1612
440 P A -2.0938
441 E A -2.9585
442 S A -2.1654
443 E A -2.4078
444 R A -2.0906
445 M A 0.0000
446 P A -0.8488
447 C A -0.5320
448 T A 0.0000
449 E A 0.0000
450 D A -0.0539
451 Y A 0.1001
452 L A 0.2947
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 -0.6589
459 L A 0.0000
460 C A -0.3330
461 V A -1.1614
462 L A -1.1541
463 H A -1.6018
464 E A -2.8502
465 K A -2.8827
466 T A -1.5716
467 P A -1.7251
468 V A 0.0000
469 S A 0.0000
470 E A -2.4889
471 K A -1.8160
472 V A 0.0000
473 T A -1.5993
474 K A -2.1613
475 C A 0.0000
476 C A -0.7444
477 T A -0.8698
478 E A -1.1666
479 S A -0.5126
480 L A 0.0000
481 V A 0.0000
482 N A -0.5140
483 R A 0.0000
484 R A -0.3600
485 P A -0.3322
486 C A -0.4039
487 F A -0.2438
488 S A -0.1987
489 A A -0.0311
490 L A -0.3240
491 T A -0.4451
492 P A -1.2487
493 D A -1.8948
494 E A -2.1129
495 T A -0.5507
496 Y A 0.0694
497 V A 1.1804
498 P A -0.0055
499 K A -0.9153
500 A A -0.0630
501 F A -0.1269
502 D A -2.1859
503 E A -2.7226
504 K A -2.6762
505 L A -1.2970
506 F A 0.0000
507 T A -1.2442
508 F A -0.4858
509 H A -1.2713
510 A A 0.0000
511 D A -2.1195
512 I A 0.0000
513 C A -1.4049
514 T A -0.8007
515 L A -0.7452
516 P A -1.3017
517 D A -2.2881
518 T A -1.9422
519 E A -2.1193
520 K A -1.9279
521 Q A -1.3893
522 I A -1.0590
523 K A -1.5586
524 K A 0.0000
525 Q A 0.0000
526 T A -0.5722
527 A A 0.0000
528 L A 0.0000
529 V A 0.0000
530 E A -0.7629
531 L A 0.0000
532 L A 0.0000
533 K A -1.2598
534 H A 0.0000
535 K A -1.4526
536 P A -1.9230
537 K A -2.5989
538 A A 0.0000
539 T A -1.6391
540 E A -2.0457
541 E A -2.5933
542 Q A -1.9573
543 L A 0.0000
544 K A -1.9766
545 T A -1.5246
546 V A 0.0000
547 M A -1.1861
548 E A -1.8917
549 N A -1.0855
550 F A 0.0000
551 V A -1.1899
552 A A -1.2917
553 F A 0.0000
554 V A 0.0000
555 D A -2.2170
556 K A -2.2488
557 C A -1.5497
558 C A -0.8514
559 A A -0.7363
560 A A -1.6221
561 D A -2.8393
562 D A -3.2950
563 K A -3.0016
564 E A -3.0244
565 A A -0.9131
566 C A -0.8344
567 F A -0.2563
568 A A 0.0334
569 V A 1.2057
570 E A -0.4128
571 G A -0.6686
572 P A -0.9664
573 K A -1.1822
574 L A 0.0000
575 V A -0.4622
576 V A 0.9163
577 S A 0.1520
578 T A 0.0000
579 Q A 0.4541
580 T A 0.2466
581 A A 0.0000
582 L A -0.4266
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Laboratory of Theory of Biopolymers 2018