Project name: Bunf1

Status: done

Started: 2026-04-22 04:21:53
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                                          (00:13:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:48)
Show buried residues

Minimal score value
-3.7032
Maximal score value
2.9385
Average score
-0.8886
Total score value
-518.0295

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 -2.8647
2 T A -1.7540
3 H A -1.9924
4 K A -2.3429
5 S A -1.2486
6 E A -1.3784
7 I A 0.7229
8 A A -0.3561
9 H A -1.8298
10 R A -1.8896
11 F A -1.3077
12 K A -2.6473
13 D A -3.1296
14 L A -1.8223
15 G A -1.9179
16 E A -2.5381
17 E A -2.7285
18 H A -1.6345
19 F A -1.0242
20 K A -1.2511
21 G A -0.9149
22 L A 0.0000
23 V A 0.0000
24 L A 1.0096
25 I A 0.0000
26 A A 0.0000
27 F A 2.2538
28 S A 1.2221
29 Q A 0.0000
30 Y A 1.5264
31 L A 1.2196
32 Q A -0.9217
33 Q A -1.2018
34 C A -0.5906
35 P A -0.4433
36 F A -0.4151
37 D A -2.1519
38 E A -2.5551
39 H A -1.9921
40 V A -0.7171
41 K A -1.4525
42 L A -0.3549
43 V A 0.5108
44 N A -1.4682
45 E A -1.8485
46 L A -0.5334
47 T A -1.0816
48 E A -1.8335
49 F A 0.8109
50 A A 0.2017
51 K A -0.4441
52 T A 0.2314
53 C A 0.6432
54 V A 0.9284
55 A A -0.8636
56 D A -2.4071
57 E A -2.6931
58 S A -1.6895
59 H A -0.9923
60 A A -0.5947
61 G A -0.3968
62 C A -0.1143
63 E A -1.9232
64 K A -2.4981
65 S A -1.2356
66 L A -0.5289
67 H A -0.7152
68 T A 0.4221
69 L A 2.0017
70 F A 2.0215
71 G A 0.0605
72 D A -1.1918
73 E A -0.4790
74 L A 1.3419
75 C A 0.4439
76 K A 0.2487
77 V A 0.8017
78 A A 0.1912
79 S A -0.5147
80 L A -1.0161
81 R A -2.0481
82 E A -1.6290
83 T A -0.7412
84 Y A -0.5634
85 G A -1.3516
86 D A -1.5126
87 M A 0.0000
88 A A -0.8288
89 D A -2.5987
90 C A -1.8805
91 C A -1.0965
92 E A -2.4140
93 K A -2.2529
94 Q A -1.9695
95 E A -1.3021
96 P A 0.0000
97 E A 0.0000
98 R A -1.4232
99 N A -0.0304
100 E A 0.0000
101 C A 0.1359
102 F A 0.8947
103 L A 0.1202
104 S A -0.0123
105 H A -0.2872
106 K A -1.5133
107 D A -2.4404
108 D A -2.0350
109 S A -1.4090
110 P A -1.0844
111 D A -1.3962
112 L A -0.9480
113 P A -1.2270
114 K A -2.3498
115 L A -1.8521
116 K A -2.7174
117 P A -2.4834
118 D A -2.9977
119 P A -1.8602
120 N A -1.5379
121 T A -0.3863
122 L A 0.5740
123 C A -0.7347
124 D A -2.3909
125 E A -2.8112
126 F A -2.2346
127 K A -3.4835
128 A A -2.6464
129 D A -3.0887
130 E A -3.5723
131 K A -3.5259
132 K A -3.2562
133 F A 0.0000
134 W A -0.6215
135 G A -1.1478
136 K A -2.3640
137 Y A -1.0601
138 L A 0.0000
139 Y A -0.3051
140 E A -1.8468
141 I A 0.0000
142 A A 0.0000
143 R A -0.4080
144 R A -1.3713
145 H A -0.5249
146 P A 0.0000
147 Y A 0.0000
148 F A 0.0000
149 Y A 0.0000
150 A A 0.0000
151 P A 0.0000
152 E A 0.0000
153 L A 0.0000
154 L A 0.0000
155 Y A -0.5109
156 Y A 0.0000
157 A A 0.0000
158 N A -1.9789
159 K A -1.9960
160 Y A 0.0000
161 N A 0.0000
162 G A -2.1706
163 V A 0.0000
164 F A -1.7896
165 Q A -2.8807
166 E A -2.6171
167 C A 0.0000
168 C A -1.5100
169 Q A -2.3025
170 A A -1.8838
171 E A -2.4696
172 D A -2.0416
173 K A -2.2608
174 G A -1.2023
175 A A -0.4835
176 C A -0.7693
177 L A -0.4255
178 L A 0.7288
179 P A -0.0007
180 K A -0.5410
181 I A -0.0561
182 E A -0.9100
183 T A -0.9790
184 M A -1.3739
185 R A -1.8163
186 E A 0.0000
187 K A -1.3384
188 V A 0.0000
189 L A -0.5477
190 T A -0.4860
191 S A -0.5014
192 S A 0.0000
193 A A -0.1283
194 R A -0.4388
195 Q A -0.4450
196 R A 0.0000
197 L A -0.0265
198 R A -0.6013
199 C A 0.0000
200 A A 0.0000
201 S A 0.0000
202 I A 0.0000
203 Q A -1.0341
204 K A -0.3806
205 F A 0.3769
206 G A -0.8087
207 E A -2.0556
208 R A -2.2528
209 A A -1.4006
210 L A 0.0000
211 K A -1.6441
212 A A -1.0785
213 W A 0.0000
214 S A 0.0000
215 V A 0.0000
216 A A 0.0000
217 R A -0.3621
218 L A -0.2203
219 S A 0.0000
220 Q A -0.9605
221 K A -0.8784
222 F A -0.9668
223 P A -1.5605
224 K A -2.4702
225 A A -1.4336
226 E A -1.7366
227 F A -0.4326
228 V A 0.2726
229 E A -1.7136
230 V A 0.0000
231 T A -1.0839
232 K A -1.9440
233 L A -1.3236
234 V A 0.0000
235 T A -1.9609
236 D A -2.6314
237 L A -1.5863
238 T A 0.0000
239 K A -2.7164
240 V A 0.0000
241 H A -1.9943
242 K A -2.2451
243 E A -2.6955
244 C A 0.0000
245 C A 0.0000
246 H A -2.2364
247 G A -1.8540
248 D A -2.7268
249 L A 0.0000
250 L A -1.0815
251 E A -2.9718
252 C A 0.0000
253 A A 0.0000
254 D A -1.9065
255 D A -1.8668
256 R A -1.0696
257 A A 0.0000
258 D A 0.0000
259 L A -0.0215
260 A A 0.0000
261 K A -1.2645
262 Y A 0.1859
263 I A -0.8482
264 C A -1.8446
265 D A -2.4421
266 N A -2.6049
267 Q A -2.8273
268 D A -2.6592
269 T A -1.4742
270 I A -0.7643
271 S A 0.0000
272 S A -1.8322
273 K A -2.5486
274 L A 0.0000
275 K A -3.0628
276 E A -3.4110
277 C A 0.0000
278 C A -2.5760
279 D A -3.0254
280 K A -2.3367
281 P A -1.2411
282 L A -0.8329
283 L A -0.0542
284 E A -1.2318
285 K A -1.1858
286 S A 0.0000
287 H A 0.0000
288 C A 0.0000
289 I A -0.3379
290 A A -0.8423
291 E A -2.0423
292 V A 0.0000
293 E A -1.3737
294 K A -1.3116
295 D A -0.8769
296 A A 0.0064
297 I A 1.1419
298 P A -0.7419
299 E A -2.0335
300 N A -1.5312
301 L A 0.5193
302 P A 0.1996
303 P A 0.2646
304 L A 1.3643
305 T A 0.4412
306 A A 0.0093
307 D A -0.7929
308 F A 0.5567
309 A A -1.1795
310 E A -2.7884
311 D A -3.5275
312 K A -2.9524
313 D A -2.9911
314 V A 0.0000
315 C A -2.0965
316 K A -2.8133
317 N A -2.7771
318 Y A -2.2702
319 Q A -2.7442
320 E A -2.7858
321 A A -2.1659
322 K A -2.2622
323 D A -2.0613
324 A A -1.0060
325 F A -0.6132
326 L A -0.6020
327 G A -0.6097
328 S A -0.4967
329 F A 0.0000
330 L A 0.0000
331 Y A -0.7453
332 E A -2.0428
333 Y A -1.1528
334 S A 0.0000
335 R A -1.5922
336 R A -1.5214
337 H A -1.1038
338 P A -1.1650
339 E A 0.0000
340 Y A 0.0000
341 A A 0.0000
342 V A 0.0635
343 S A 0.0685
344 V A 0.0000
345 L A 0.0000
346 L A -0.7048
347 R A -1.3191
348 L A 0.0000
349 A A 0.0000
350 K A -2.4267
351 E A -2.2474
352 Y A 0.0000
353 E A -2.5702
354 A A -2.0904
355 T A -1.9252
356 L A 0.0000
357 E A -2.7528
358 E A -3.0085
359 C A 0.0000
360 C A -2.0596
361 A A -2.1261
362 K A -3.5181
363 D A -3.5782
364 D A -3.4729
365 P A -2.3564
366 H A -2.0233
367 A A -1.0370
368 C A 0.0000
369 Y A -0.9841
370 S A -0.8806
371 T A -0.8325
372 V A 0.0000
373 F A -1.2349
374 D A -2.4653
375 K A -1.7426
376 L A -1.3399
377 K A -2.1889
378 H A -1.7315
379 L A -0.4804
380 V A 0.7917
381 D A 0.0395
382 E A -0.7615
383 P A 0.0000
384 Q A -0.8282
385 N A -1.3229
386 L A -1.3984
387 I A -1.8074
388 K A -2.8917
389 Q A -2.6925
390 N A 0.0000
391 C A -2.2563
392 D A -3.6031
393 Q A -2.8809
394 F A 0.0000
395 E A -3.5680
396 K A -3.2425
397 L A -1.7546
398 G A -1.9477
399 E A -1.7683
400 Y A 0.2297
401 G A -0.8804
402 F A 0.0000
403 Q A -0.8560
404 N A -0.9283
405 A A 0.0000
406 L A 0.0000
407 I A 1.3916
408 V A 0.7439
409 R A -0.7857
410 Y A -0.1089
411 T A 0.0000
412 R A -1.4671
413 K A -1.1747
414 V A 0.0000
415 P A -0.0952
416 Q A -0.3768
417 V A 0.0000
418 S A 0.0000
419 T A 0.1205
420 P A -0.0305
421 T A -0.2250
422 L A 0.3160
423 V A 0.7530
424 E A -1.3377
425 V A -0.6496
426 S A 0.0000
427 R A -1.9316
428 S A -0.9785
429 L A -0.6129
430 G A 0.0000
431 K A -1.0884
432 V A -0.3859
433 G A 0.0000
434 T A -0.6058
435 R A -0.5954
436 C A 0.0000
437 C A -1.1500
438 T A -0.6414
439 K A -1.2344
440 P A -1.4299
441 E A -2.0285
442 S A -1.4612
443 E A -1.3661
444 R A -1.4103
445 M A 0.0000
446 P A -0.3495
447 C A 0.0000
448 T A 0.0000
449 E A 0.0000
450 D A 0.0000
451 Y A 0.0000
452 L A 0.6996
453 S A 0.6578
454 L A 0.8243
455 I A 1.1507
456 L A 0.7715
457 N A 0.0000
458 R A -0.0736
459 L A 0.5698
460 C A 0.2488
461 V A -0.3056
462 L A -0.7695
463 H A -1.9538
464 E A -2.8875
465 K A -2.5002
466 T A -1.3179
467 P A -0.6846
468 V A 0.6077
469 S A -0.7896
470 E A -2.6205
471 K A -2.7259
472 V A -1.2088
473 T A -1.8134
474 K A -3.1333
475 C A 0.0000
476 C A -1.1031
477 T A 0.0000
478 E A -2.0569
479 S A 0.0000
480 L A -0.0325
481 V A 0.0708
482 N A -0.9043
483 R A 0.0000
484 R A -0.3314
485 P A -0.3911
486 C A -0.4441
487 F A 0.0000
488 S A -0.1191
489 A A 0.3578
490 L A 0.7868
491 T A 0.0487
492 P A -0.4208
493 D A -0.8692
494 E A -1.4847
495 T A -0.0752
496 Y A 0.9653
497 V A 1.2796
498 P A -0.2420
499 K A -1.2438
500 A A -0.0402
501 F A 0.7359
502 D A -0.7339
503 E A -1.2120
504 K A 0.4908
505 L A 2.0644
506 F A 2.7430
507 T A 1.5491
508 F A 1.6334
509 H A -0.4060
510 A A -0.8159
511 D A -1.4630
512 I A 0.0000
513 C A -1.0238
514 T A -0.5040
515 L A -0.9485
516 P A -1.4826
517 D A -2.5472
518 T A -1.5501
519 E A -1.6738
520 K A -2.2174
521 Q A -1.7332
522 I A 0.1955
523 K A -1.0787
524 K A -1.1303
525 Q A -0.3085
526 T A 0.4893
527 A A 0.0000
528 L A 0.0000
529 V A -0.1063
530 E A -0.3618
531 L A 0.2197
532 L A -0.2800
533 K A -1.1610
534 H A -1.8944
535 K A -1.8462
536 P A -2.1872
537 K A -2.8607
538 A A -1.6972
539 T A -1.5665
540 E A -2.7516
541 E A -3.0993
542 Q A -1.9328
543 L A -0.5431
544 K A -1.5053
545 T A -1.0266
546 V A -0.7798
547 M A -0.7631
548 E A -1.1431
549 N A -0.4182
550 F A 0.3327
551 V A -0.6307
552 A A -0.8213
553 F A 0.2534
554 V A 0.0000
555 D A -2.1738
556 K A -1.9428
557 C A 0.0000
558 C A -0.4807
559 A A -0.9326
560 A A -2.1213
561 D A -3.1895
562 D A -3.7032
563 K A -2.7894
564 E A -2.5465
565 A A -1.2009
566 C A 0.0000
567 F A 1.6052
568 A A 0.7922
569 V A 1.0981
570 E A -1.0296
571 G A -0.8733
572 P A -0.4985
573 K A -0.1298
574 L A 1.9261
575 V A 2.9385
576 V A 2.6786
577 S A 1.0438
578 T A 0.3908
579 Q A -0.6785
580 T A -0.2890
581 A A 0.4898
582 L A 1.4485
583 A A 0.8364
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Laboratory of Theory of Biopolymers 2018