Project name: 100M3start

Status: done

Started: 2024-06-18 09:41:27
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:40)
Show buried residues

Minimal score value
-4.1126
Maximal score value
1.2112
Average score
-1.1345
Total score value
-660.2554

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 -2.7815
2 T A -1.8961
3 H A -2.5530
4 K A -3.3835
5 S A -2.3083
6 E A 0.0000
7 I A 0.0000
8 A A 0.0000
9 H A -1.5651
10 R A 0.0000
11 F A 0.0000
12 K A -2.9589
13 D A -2.9687
14 L A -2.1851
15 G A -2.7450
16 E A -3.9282
17 E A -3.1459
18 H A -2.2560
19 F A 0.0000
20 K A -2.3899
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 -0.3979
30 Y A 0.0000
31 L A 0.0000
32 Q A 0.0000
33 Q A -1.4148
34 C A 0.0000
35 P A -1.3230
36 F A 0.0000
37 D A -2.6561
38 E A -1.9445
39 H A 0.0000
40 V A -1.8739
41 K A -2.5608
42 L A -1.9001
43 V A 0.0000
44 N A -2.1535
45 E A -2.8994
46 L A 0.0000
47 T A 0.0000
48 E A -2.5408
49 F A -1.1485
50 A A 0.0000
51 K A -2.1520
52 T A -1.3492
53 C A 0.0000
54 V A -1.3124
55 A A -1.3370
56 D A -2.6929
57 E A -2.6795
58 S A -1.9509
59 H A -1.3897
60 A A -0.6575
61 G A -1.0869
62 C A 0.0000
63 E A -3.1696
64 K A -3.1258
65 S A 0.0000
66 L A 0.0000
67 H A -1.4434
68 T A -1.4670
69 L A 0.0000
70 F A 0.0000
71 G A 0.0000
72 D A -1.4601
73 E A -1.6804
74 L A 0.0000
75 C A -1.3954
76 K A -1.8822
77 V A -0.7043
78 A A -0.6361
79 S A -1.4226
80 L A -1.9217
81 R A -3.5042
82 E A -3.0653
83 T A -1.9733
84 Y A -1.5003
85 G A 0.0000
86 D A -3.1943
87 M A 0.0000
88 A A -2.2054
89 D A -2.7263
90 C A 0.0000
91 C A -2.0713
92 E A -3.0721
93 K A -3.2721
94 Q A -2.9019
95 E A -2.5215
96 P A -2.2302
97 E A -2.9607
98 R A -2.8438
99 N A 0.0000
100 E A -2.3076
101 C A -1.4840
102 F A 0.0000
103 L A -0.7169
104 S A -0.7832
105 H A -1.1882
106 K A -1.7711
107 D A -1.9441
108 D A -1.7701
109 S A -1.0951
110 P A -1.3116
111 D A -1.4530
112 L A 0.0761
113 P A -0.6664
114 K A -1.2883
115 L A -0.0247
116 K A -1.3994
117 P A -1.1071
118 D A -0.9041
119 P A 0.0000
120 N A -1.4645
121 T A -1.4315
122 L A -1.4359
123 C A 0.0000
124 D A -3.1555
125 E A -2.7757
126 F A 0.0000
127 K A -3.3774
128 A A -2.7084
129 D A -3.5715
130 E A -4.1126
131 K A -3.3711
132 K A -2.9691
133 F A 0.0000
134 W A -1.7991
135 G A 0.0000
136 K A -1.4294
137 Y A -0.5311
138 L A 0.0000
139 Y A 0.0000
140 E A -0.8767
141 I A 0.0000
142 A A 0.0000
143 R A -1.1332
144 R A -1.4765
145 H A -0.7913
146 P A -0.6056
147 Y A 0.0771
148 F A 0.0000
149 Y A 0.0000
150 A A 0.0000
151 P A 0.0000
152 E A -0.1663
153 L A 0.0000
154 L A -0.1352
155 Y A 0.0000
156 Y A 0.0000
157 A A 0.0000
158 N A -1.1450
159 K A -1.2543
160 Y A 0.0000
161 N A -1.7325
162 G A -1.7392
163 V A 0.0000
164 F A 0.0000
165 Q A -2.5849
166 E A -2.7286
167 C A -2.1836
168 C A 0.0000
169 Q A -2.5264
170 A A -2.1228
171 E A -3.0935
172 D A -3.1601
173 K A -2.4231
174 G A -0.9071
175 A A 0.0172
176 C A -0.2109
177 L A 0.0000
178 L A 0.5323
179 P A -0.5972
180 K A -1.2608
181 I A 0.0000
182 E A -2.5446
183 T A -1.9865
184 M A -2.1884
185 R A -3.0200
186 E A -2.2493
187 K A -2.1347
188 V A 0.0000
189 L A -0.9232
190 T A -0.7900
191 S A -0.5792
192 S A 0.0000
193 A A 0.0000
194 R A -0.6835
195 Q A 0.0000
196 R A 0.0000
197 L A -0.1509
198 R A -0.7206
199 C A 0.0000
200 A A -0.5308
201 S A 0.0000
202 I A 0.0000
203 Q A -1.4681
204 K A -0.6671
205 F A 0.8288
206 G A -0.8301
207 E A -1.9661
208 R A -2.5041
209 A A -1.1473
210 L A 0.0000
211 K A -1.8269
212 A A -1.2475
213 W A -0.5737
214 S A 0.0000
215 V A 0.0000
216 A A 0.0000
217 R A -0.6865
218 L A 0.0000
219 S A 0.0000
220 Q A -1.4885
221 K A -2.1511
222 F A 0.0000
223 P A 0.0000
224 K A -2.3307
225 A A 0.0000
226 E A -1.6920
227 F A -0.2867
228 V A 0.8930
229 E A -0.6106
230 V A 0.0000
231 T A -0.6484
232 K A -1.3996
233 L A -0.6135
234 V A 0.0000
235 T A -1.1612
236 D A -1.3611
237 L A -0.9733
238 T A -1.4723
239 K A -1.7248
240 V A 0.0000
241 H A 0.0000
242 K A -1.6451
243 E A -1.5433
244 C A -0.7863
245 C A -0.5451
246 H A -1.6502
247 G A -1.7449
248 D A -1.5084
249 L A -0.7562
250 L A 0.0000
251 E A -1.4496
252 C A 0.0000
253 A A 0.0000
254 D A -2.2144
255 D A -1.9734
256 R A 0.0000
257 A A -1.3616
258 D A -2.3666
259 L A -0.8769
260 A A 0.0000
261 K A -1.7061
262 Y A -0.4201
263 I A -0.9645
264 C A -1.8484
265 D A -2.5474
266 N A -2.6391
267 Q A -2.3076
268 D A -2.9675
269 T A -1.5867
270 I A 0.0000
271 S A -2.1823
272 S A -2.6916
273 K A -3.0964
274 L A 0.0000
275 K A -3.9607
276 E A -3.5857
277 C A 0.0000
278 C A -2.5176
279 D A -2.9847
280 K A -2.3607
281 P A -0.8699
282 L A 0.1466
283 L A 0.1302
284 E A -0.7805
285 K A -1.2685
286 S A 0.0000
287 H A -0.4887
288 C A -1.2579
289 I A -0.7905
290 A A -0.9451
291 E A -2.2902
292 V A -2.1788
293 E A -3.0781
294 K A -2.9582
295 D A -1.9675
296 A A -0.8749
297 I A -1.0101
298 P A -1.4467
299 E A -2.4137
300 N A -1.8219
301 L A -0.7898
302 P A -0.8215
303 P A -0.7324
304 L A 0.0000
305 T A -0.7251
306 A A -1.5182
307 D A -2.4423
308 F A -1.3929
309 A A 0.0000
310 E A -2.6889
311 D A -3.4074
312 K A -3.2766
313 D A -3.3646
314 V A 0.0000
315 C A 0.0000
316 K A -3.7922
317 N A -2.9161
318 Y A 0.0000
319 Q A -3.5493
320 E A -3.5081
321 A A -2.8333
322 K A -3.8040
323 D A -3.2406
324 A A -1.6853
325 F A 0.0000
326 L A 0.0000
327 G A -0.9282
328 S A -0.3161
329 F A 0.0000
330 L A 0.0000
331 Y A 0.0000
332 E A -0.2703
333 Y A -0.3209
334 S A 0.0000
335 R A -1.0210
336 R A -0.7801
337 H A -0.7311
338 P A -0.9517
339 E A -1.1473
340 Y A 0.0000
341 A A 0.0000
342 V A -0.1061
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 -1.2897
350 K A -2.1207
351 E A -1.9180
352 Y A 0.0000
353 E A -2.4445
354 A A -1.9685
355 T A 0.0000
356 L A 0.0000
357 E A -3.3339
358 E A -3.1307
359 C A 0.0000
360 C A 0.0000
361 A A -2.6903
362 K A -3.8650
363 D A -3.6022
364 D A -3.5894
365 P A -2.9362
366 H A -2.0983
367 A A -0.4468
368 C A 0.0000
369 Y A -0.1086
370 S A -0.3792
371 T A -0.7998
372 V A 0.0000
373 F A -0.6066
374 D A -1.9498
375 K A -2.3930
376 L A 0.0000
377 K A -3.1258
378 H A -2.8167
379 L A -1.8007
380 V A -1.7891
381 D A -3.1240
382 E A -2.2318
383 P A 0.0000
384 Q A -2.5778
385 N A -2.6450
386 L A 0.0000
387 I A 0.0000
388 K A -3.3221
389 Q A -2.5524
390 N A -2.0333
391 C A 0.0000
392 D A -2.9726
393 Q A -2.4135
394 F A -2.1365
395 E A -3.0675
396 K A -2.5670
397 L A -0.4313
398 G A -1.3472
399 E A -1.7924
400 Y A 0.3787
401 G A -0.1650
402 F A 0.0000
403 Q A 0.0000
404 N A -0.5755
405 A A 0.0000
406 L A -0.2596
407 I A 0.0000
408 V A 0.0000
409 R A -0.9120
410 Y A -0.4659
411 T A 0.0000
412 R A -1.5989
413 K A -1.2506
414 V A 0.0000
415 P A 0.0000
416 Q A -0.5489
417 V A 0.0000
418 S A -0.2999
419 T A -0.3465
420 P A -0.4220
421 T A -0.3798
422 L A 0.0000
423 V A 0.0000
424 E A -0.5108
425 V A 0.0000
426 S A 0.0000
427 R A -0.5197
428 S A 0.0000
429 L A 0.0000
430 G A 0.0000
431 K A -1.2854
432 V A 0.0000
433 G A -1.0483
434 T A -0.6173
435 R A -0.7208
436 C A 0.0000
437 C A -1.4702
438 T A -1.3375
439 K A -2.5443
440 P A -2.3022
441 E A -3.0544
442 S A -2.1366
443 E A -2.3132
444 R A -2.1372
445 M A -1.5398
446 P A -0.8012
447 C A -0.3940
448 T A 0.0000
449 E A 0.0000
450 D A -0.4250
451 Y A -0.1625
452 L A 0.0000
453 S A -0.2752
454 L A 0.0000
455 I A 0.0000
456 L A 0.0000
457 N A 0.0000
458 R A -0.7656
459 L A 0.0000
460 C A -0.7340
461 V A -1.1512
462 L A -1.1841
463 H A -1.7112
464 E A -2.5929
465 K A -2.3254
466 T A -1.2448
467 P A -1.2225
468 V A 0.0000
469 S A -1.4729
470 E A -2.4859
471 K A -1.7816
472 V A 0.0000
473 T A -2.0825
474 K A -2.7364
475 C A 0.0000
476 C A 0.0000
477 T A -1.3254
478 E A -2.5152
479 S A -1.4337
480 L A 0.0000
481 V A 0.0000
482 N A -0.8792
483 R A 0.0000
484 R A 0.0000
485 P A -0.2189
486 C A -0.2648
487 F A 0.0000
488 S A -0.0003
489 A A 0.0452
490 L A -0.1745
491 T A -0.6419
492 P A -1.2718
493 D A -1.7064
494 E A -2.0871
495 T A -0.5486
496 Y A 0.2616
497 V A 1.2112
498 P A -0.3161
499 K A -1.0784
500 A A -0.8651
501 F A -1.3757
502 D A -2.6346
503 E A -2.7984
504 K A -2.5715
505 L A -0.9065
506 F A 0.0000
507 T A -1.3712
508 F A 0.0000
509 H A -1.2981
510 A A -1.7567
511 D A -2.1132
512 I A 0.0000
513 C A -1.0236
514 T A -0.6806
515 L A -1.2667
516 P A -1.6141
517 D A -2.5446
518 T A -1.8711
519 E A -2.4906
520 K A -1.9365
521 Q A -1.2706
522 I A -1.1009
523 K A -1.2452
524 K A -1.0392
525 Q A 0.0000
526 T A -0.2972
527 A A 0.0000
528 L A 0.0000
529 V A 0.0000
530 E A -0.6037
531 L A 0.0000
532 L A 0.0000
533 K A -0.8196
534 H A -0.9590
535 K A -1.4073
536 P A -1.5448
537 K A -2.2896
538 A A -1.5866
539 T A -1.8616
540 E A -2.6218
541 E A -3.2365
542 Q A -2.7489
543 L A 0.0000
544 K A -3.2533
545 T A -2.1651
546 V A 0.0000
547 M A 0.0000
548 E A -2.3163
549 N A -1.3126
550 F A 0.0000
551 V A -0.8199
552 A A -1.2776
553 F A 0.0000
554 V A 0.0000
555 D A -2.2322
556 K A -2.4415
557 C A 0.0000
558 C A -1.2910
559 A A -1.3672
560 A A -2.1347
561 D A -2.8704
562 D A -3.3556
563 K A -2.9949
564 E A -2.8363
565 A A -1.4076
566 C A -1.2188
567 F A 0.0000
568 A A -0.1736
569 V A 0.6751
570 E A -0.6462
571 G A 0.0000
572 P A -0.8770
573 K A -0.7967
574 L A 0.0000
575 V A -0.3068
576 V A 1.0437
577 S A 0.2660
578 T A 0.0000
579 Q A 0.2749
580 T A 0.3939
581 A A 0.1203
582 L A 0.0756
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Laboratory of Theory of Biopolymers 2018