Project name: Bunf4

Status: done

Started: 2026-04-22 05:42:28
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]                                                (00:00:07)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:07)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:07)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:07)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:08)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:17:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:00)
Show buried residues

Minimal score value
-3.7035
Maximal score value
2.1287
Average score
-1.0086
Total score value
-587.9945

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 -2.8567
2 T A -1.9131
3 H A -2.2489
4 K A -3.2336
5 S A -2.2659
6 E A -2.6155
7 I A 0.0000
8 A A -1.5153
9 H A -2.3179
10 R A -2.1867
11 F A 0.0000
12 K A -3.3527
13 D A -3.1544
14 L A -2.1439
15 G A -2.5308
16 E A -3.5936
17 E A -3.0393
18 H A -1.8168
19 F A 0.0000
20 K A -2.2838
21 G A -1.1354
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 0.2546
28 S A 0.0000
29 Q A -0.1728
30 Y A 0.2522
31 L A 0.5206
32 Q A 0.1087
33 Q A 0.0085
34 C A -0.5000
35 P A -1.1494
36 F A -1.5144
37 D A -3.2305
38 E A -2.6357
39 H A 0.0000
40 V A -1.4086
41 K A -2.3795
42 L A -1.5141
43 V A 0.0000
44 N A -2.5531
45 E A -2.6609
46 L A 0.0000
47 T A -2.2646
48 E A -2.6975
49 F A -0.7816
50 A A 0.0000
51 K A -1.4254
52 T A -0.4936
53 C A -0.5549
54 V A -0.1939
55 A A -0.8327
56 D A -2.1016
57 E A -2.7700
58 S A -1.9751
59 H A -2.0123
60 A A -1.5720
61 G A -1.2917
62 C A -0.7522
63 E A -2.0416
64 K A -1.5703
65 S A -1.2906
66 L A 0.0000
67 H A -1.2998
68 T A -1.2439
69 L A 0.0000
70 F A -0.5763
71 G A -1.6719
72 D A 0.0000
73 E A -0.7271
74 L A 0.0000
75 C A 0.0000
76 K A -1.6788
77 V A -0.3228
78 A A -0.1179
79 S A 0.0316
80 L A 0.7354
81 R A -1.1178
82 E A -1.8456
83 T A -0.9724
84 Y A 0.0192
85 G A -0.6835
86 D A -1.4784
87 M A 0.0589
88 A A -0.3497
89 D A -1.4312
90 C A 0.0000
91 C A 0.0000
92 E A -2.9875
93 K A -3.2377
94 Q A -3.0135
95 E A -2.5375
96 P A -2.4670
97 E A -3.6973
98 R A 0.0000
99 N A -2.9813
100 E A -2.8702
101 C A 0.0000
102 F A -0.3076
103 L A -0.5569
104 S A 0.0000
105 H A -1.8701
106 K A -2.6290
107 D A -2.3186
108 D A -2.0488
109 S A -1.5153
110 P A -1.0594
111 D A -1.5745
112 L A 0.1921
113 P A -0.6641
114 K A -1.4028
115 L A -1.3301
116 K A -2.7475
117 P A -2.1722
118 D A -2.8586
119 P A -2.6275
120 N A -2.5957
121 T A -2.5517
122 L A 0.0000
123 C A -2.0349
124 D A -2.1583
125 E A -3.1144
126 F A -2.8261
127 K A -3.1484
128 A A -2.3669
129 D A -3.2260
130 E A -3.6424
131 K A -2.9541
132 K A -3.2445
133 F A 0.0000
134 W A -1.2911
135 G A 0.0000
136 K A -0.9374
137 Y A -0.3301
138 L A 0.0000
139 Y A 0.0725
140 E A -0.7415
141 I A 0.0000
142 A A 0.0000
143 R A -1.1962
144 R A -1.2125
145 H A -1.0124
146 P A -0.6464
147 Y A -0.2965
148 F A -0.0932
149 Y A 0.0000
150 A A 0.0013
151 P A 0.0000
152 E A 0.0000
153 L A 0.0000
154 L A 0.0000
155 Y A -0.5818
156 Y A 0.0000
157 A A -0.9700
158 N A -1.9204
159 K A -1.8679
160 Y A 0.0000
161 N A -1.3576
162 G A -1.7613
163 V A 0.0000
164 F A 0.0000
165 Q A -2.2926
166 E A -2.6657
167 C A 0.0000
168 C A -1.9980
169 Q A -2.3203
170 A A -2.2420
171 E A -2.8388
172 D A -2.6056
173 K A -1.8477
174 G A -0.7496
175 A A -0.5257
176 C A -0.6939
177 L A 0.0000
178 L A 0.6650
179 P A -0.3904
180 K A -0.7351
181 I A -0.4451
182 E A -1.9481
183 T A -1.3590
184 M A -1.1860
185 R A -1.5810
186 E A -1.6830
187 K A -1.6186
188 V A 0.0000
189 L A -0.5743
190 T A 0.0000
191 S A -0.6712
192 S A -0.5212
193 A A 0.0000
194 R A -0.7490
195 Q A 0.0000
196 R A -0.5751
197 L A -0.6530
198 R A -0.7619
199 C A 0.0000
200 A A -0.7052
201 S A 0.0000
202 I A -0.5363
203 Q A -1.3128
204 K A -1.5498
205 F A 0.1253
206 G A -0.8565
207 E A -2.3116
208 R A -2.3576
209 A A -1.4548
210 L A 0.0000
211 K A -1.8808
212 A A -1.0591
213 W A 0.0000
214 S A -0.5424
215 V A -0.2099
216 A A 0.0000
217 R A -0.6040
218 L A 0.0000
219 S A 0.0000
220 Q A 0.0000
221 K A -1.7370
222 F A -0.8975
223 P A 0.0000
224 K A -1.2201
225 A A -1.1514
226 E A -1.6347
227 F A -0.3471
228 V A 0.2945
229 E A -1.9127
230 V A 0.0000
231 T A -0.9618
232 K A -1.7691
233 L A -0.7460
234 V A 0.0000
235 T A -1.0584
236 D A -1.2101
237 L A -0.8396
238 T A -1.3385
239 K A -1.8744
240 V A 0.0000
241 H A 0.0000
242 K A -2.2493
243 E A -1.8694
244 C A 0.0000
245 C A -1.0342
246 H A -1.7240
247 G A -1.3055
248 D A -1.5232
249 L A -0.5515
250 L A -0.8287
251 E A -1.3793
252 C A 0.0000
253 A A -0.5304
254 D A -1.2231
255 D A -1.2838
256 R A 0.0000
257 A A -0.7190
258 D A -1.2008
259 L A -0.3934
260 A A 0.0000
261 K A -2.0609
262 Y A -0.3652
263 I A -0.7779
264 C A -2.0995
265 D A -2.7297
266 N A -2.4976
267 Q A -2.3605
268 D A -2.6756
269 T A -1.1816
270 I A -1.0558
271 S A -1.8333
272 S A -2.3786
273 K A -2.8241
274 L A 0.0000
275 K A -3.5656
276 E A -3.4991
277 C A 0.0000
278 C A -2.7082
279 D A -3.2342
280 K A -2.4108
281 P A -0.9774
282 L A -0.1622
283 L A -0.4377
284 E A -1.5175
285 K A -1.6054
286 S A 0.0000
287 H A 0.0000
288 C A 0.0000
289 I A -0.2423
290 A A -0.2975
291 E A -0.9796
292 V A -1.5271
293 E A -2.7825
294 K A -2.0396
295 D A -2.0336
296 A A -0.4242
297 I A 0.6279
298 P A -0.5979
299 E A -1.7139
300 N A -1.3488
301 L A 0.2278
302 P A 0.0000
303 P A 0.1287
304 L A 0.7488
305 T A 0.0778
306 A A -0.5735
307 D A -1.0035
308 F A 0.5308
309 A A -0.8659
310 E A -2.4634
311 D A -2.3442
312 K A -3.0368
313 D A -2.8060
314 V A -1.6872
315 C A -1.6752
316 K A -2.3290
317 N A -1.8734
318 Y A -0.2702
319 Q A -1.3533
320 E A -2.2489
321 A A -1.6053
322 K A -2.1269
323 D A -2.1431
324 A A -0.8943
325 F A 0.0638
326 L A -0.5184
327 G A -0.0017
328 S A -0.0611
329 F A 0.0075
330 L A 0.0000
331 Y A 0.0000
332 E A -0.3049
333 Y A -0.2051
334 S A 0.0000
335 R A -0.9741
336 R A -1.1110
337 H A -0.7296
338 P A -0.5605
339 E A -1.2107
340 Y A 0.0000
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 0.0000
347 R A -0.7241
348 L A 0.0000
349 A A 0.0000
350 K A -1.7482
351 E A -1.0904
352 Y A -0.4892
353 E A -1.5398
354 A A -1.5969
355 T A 0.0000
356 L A -1.4718
357 E A -2.8167
358 E A -2.9133
359 C A 0.0000
360 C A -2.3594
361 A A -2.4892
362 K A -3.7035
363 D A -3.6499
364 D A -3.4639
365 P A -2.4161
366 H A -1.6444
367 A A -1.2612
368 C A -0.2919
369 Y A 1.1288
370 S A 0.3100
371 T A -0.2305
372 V A 0.0000
373 F A 0.3051
374 D A -1.8104
375 K A -1.5681
376 L A -1.2672
377 K A -2.9373
378 H A -2.9373
379 L A -1.8101
380 V A -1.8834
381 D A -3.5460
382 E A -3.2799
383 P A 0.0000
384 Q A -2.3159
385 N A -2.3253
386 L A -1.4795
387 I A 0.0000
388 K A -2.3043
389 Q A -2.0903
390 N A 0.0000
391 C A -2.1836
392 D A -2.9840
393 Q A -2.2770
394 F A -1.6809
395 E A -2.8501
396 K A -2.6953
397 L A -0.8376
398 G A -1.0359
399 E A -1.6371
400 Y A 0.2921
401 G A 0.0000
402 F A 0.0000
403 Q A -0.9048
404 N A -0.8701
405 A A -0.1666
406 L A 0.0000
407 I A 0.0000
408 V A 0.9245
409 R A -0.2203
410 Y A 0.0000
411 T A 0.0000
412 R A -1.4690
413 K A -1.1814
414 V A 0.2535
415 P A 0.0000
416 Q A -0.0694
417 V A 1.1676
418 S A -0.0966
419 T A 0.1038
420 P A 0.1690
421 T A 0.3333
422 L A 0.7872
423 V A 0.9221
424 E A -0.2387
425 V A 0.0000
426 S A 0.0000
427 R A -1.2463
428 S A 0.0000
429 L A 0.0000
430 G A 0.0000
431 K A -1.5494
432 V A -0.7695
433 G A 0.0000
434 T A -1.3810
435 R A -2.0359
436 C A -1.7024
437 C A -1.6546
438 T A -1.4104
439 K A -2.1145
440 P A -1.8973
441 E A -2.6974
442 S A -1.7080
443 E A -1.8770
444 R A -1.9685
445 M A 0.0000
446 P A -0.3152
447 C A -0.3422
448 T A 0.0000
449 E A 0.0000
450 D A -0.1366
451 Y A 0.1439
452 L A 0.0000
453 S A -0.1621
454 L A 0.0000
455 I A 0.0000
456 L A 0.0000
457 N A 0.0000
458 R A 0.0000
459 L A 0.0000
460 C A -0.0178
461 V A -0.1493
462 L A -0.5686
463 H A -1.7402
464 E A -2.2511
465 K A -2.2029
466 T A -0.9008
467 P A 0.0502
468 V A 1.0883
469 S A -0.5612
470 E A -1.1529
471 K A -1.8870
472 V A 0.0000
473 T A -1.4890
474 K A -2.4707
475 C A 0.0000
476 C A 0.0000
477 T A -1.6082
478 E A -2.0147
479 S A -0.7917
480 L A 0.0000
481 V A -0.2175
482 N A 0.0000
483 R A -0.7057
484 R A -0.4174
485 P A -0.3873
486 C A -0.5286
487 F A 0.0000
488 S A -0.6355
489 A A -0.4236
490 L A 0.0000
491 T A -1.5776
492 P A -1.8996
493 D A -2.8319
494 E A -2.2303
495 T A -0.5879
496 Y A 0.2644
497 V A -0.2503
498 P A -0.7388
499 K A -1.7896
500 A A -0.5942
501 F A 0.0387
502 D A -2.2241
503 E A -2.4367
504 K A -1.3538
505 L A 0.9061
506 F A 1.0745
507 T A 0.8804
508 F A 0.6322
509 H A -0.5844
510 A A -0.7183
511 D A -0.9456
512 I A 0.1906
513 C A 0.2164
514 T A 0.3540
515 L A -0.5264
516 P A -1.6363
517 D A -2.4030
518 T A -1.6816
519 E A -2.0064
520 K A -2.3625
521 Q A -1.8307
522 I A -0.0503
523 K A -1.8402
524 K A -2.5522
525 Q A -1.5363
526 T A -1.4129
527 A A -0.5488
528 L A 0.0891
529 V A 0.0000
530 E A -0.1861
531 L A 0.2419
532 L A 0.5223
533 K A -0.6081
534 H A -1.2384
535 K A -2.4035
536 P A -2.4670
537 K A -2.8313
538 A A -2.1996
539 T A -2.4511
540 E A -3.5613
541 E A -3.5065
542 Q A -2.7062
543 L A -1.7710
544 K A -2.6988
545 T A -1.4222
546 V A -0.0479
547 M A -0.7587
548 E A -1.3316
549 N A -0.9489
550 F A 0.7305
551 V A 1.6956
552 A A 0.9066
553 F A 1.3857
554 V A 1.7549
555 D A -0.4563
556 K A -0.8434
557 C A -1.0003
558 C A -1.1440
559 A A -1.9636
560 A A -2.3976
561 D A -3.6052
562 D A -3.7035
563 K A -3.4006
564 E A -2.0132
565 A A -0.0057
566 C A 0.8048
567 F A 2.1287
568 A A 1.4912
569 V A 1.7578
570 E A 0.3555
571 G A 0.8400
572 P A 0.5556
573 K A 0.0257
574 L A 0.8183
575 V A 2.0487
576 V A 1.5628
577 S A 0.3412
578 T A -1.0555
579 Q A -1.7963
580 T A -0.6987
581 A A 0.3582
582 L A 1.4650
583 A A 0.8178
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Laboratory of Theory of Biopolymers 2018