Project name: Bunf2

Status: done

Started: 2026-04-22 04:50:08
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                                          (00:23:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:24:05)
Show buried residues

Minimal score value
-3.9981
Maximal score value
3.0697
Average score
-0.8663
Total score value
-505.071

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 -2.6786
2 T A -2.2237
3 H A -2.3505
4 K A -2.1991
5 S A -1.9304
6 E A -2.7569
7 I A 0.0000
8 A A -2.3506
9 H A -2.6307
10 R A -2.4825
11 F A 0.0000
12 K A -2.9270
13 D A -2.6870
14 L A 0.0000
15 G A -2.2208
16 E A -2.6595
17 E A -2.6036
18 H A -2.2492
19 F A 0.0000
20 K A 0.0000
21 G A -1.1322
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 0.2259
28 S A 0.0000
29 Q A 0.0000
30 Y A 0.0431
31 L A 0.1927
32 Q A -0.5429
33 Q A -0.3406
34 C A -0.2831
35 P A -0.1779
36 F A 0.2547
37 D A -1.7535
38 E A -2.2806
39 H A -1.2788
40 V A 0.0000
41 K A -2.1186
42 L A -0.4411
43 V A -0.6345
44 N A 0.0000
45 E A -1.6290
46 L A -0.3737
47 T A 0.0000
48 E A -1.2887
49 F A -0.0537
50 A A 0.0000
51 K A -1.0573
52 T A -0.6394
53 C A -0.9099
54 V A 0.0000
55 A A -2.0524
56 D A -2.2820
57 E A -2.7559
58 S A -1.9049
59 H A -1.9038
60 A A -1.4349
61 G A -0.9301
62 C A 0.0000
63 E A -1.3714
64 K A -1.8603
65 S A -0.7392
66 L A 0.0000
67 H A -0.3412
68 T A 0.4016
69 L A 1.3286
70 F A 1.1438
71 G A -0.9792
72 D A -2.4469
73 E A -1.9513
74 L A 0.0947
75 C A 0.0000
76 K A -1.3256
77 V A 0.6153
78 A A 0.7029
79 S A 0.5857
80 L A 0.9268
81 R A -0.7222
82 E A -1.9776
83 T A -1.3807
84 Y A -0.8298
85 G A -1.9859
86 D A -1.8294
87 M A -0.4338
88 A A -1.5829
89 D A -2.5813
90 C A 0.0000
91 C A -2.7859
92 E A -3.6303
93 K A -3.6270
94 Q A -3.2767
95 E A -2.8683
96 P A -2.5420
97 E A -3.2363
98 R A -3.0283
99 N A -2.2071
100 E A -2.4477
101 C A 0.0000
102 F A -0.5969
103 L A -0.8957
104 S A -1.0853
105 H A -1.2528
106 K A -1.8355
107 D A -2.6631
108 D A -2.0026
109 S A 0.0000
110 P A 0.0000
111 D A -0.7201
112 L A -0.3376
113 P A -0.5754
114 K A -0.9836
115 L A -0.1447
116 K A -1.6745
117 P A 0.0000
118 D A -1.6474
119 P A -1.6890
120 N A -2.1631
121 T A -1.5900
122 L A 0.0000
123 C A -1.8752
124 D A -2.2813
125 E A -1.7746
126 F A -1.5426
127 K A -2.3402
128 A A -2.0120
129 D A -2.9926
130 E A -2.9032
131 K A -2.7968
132 K A -2.5485
133 F A 0.0000
134 W A -0.4256
135 G A 0.0000
136 K A -0.6994
137 Y A 0.0000
138 L A -0.1584
139 Y A 0.0000
140 E A -0.9992
141 I A 0.0000
142 A A 0.0000
143 R A -1.3293
144 R A -1.8323
145 H A 0.0000
146 P A -0.7502
147 Y A -0.2165
148 F A 0.1964
149 Y A 0.0000
150 A A 0.0000
151 P A 0.0000
152 E A -0.1826
153 L A 0.1758
154 L A -0.3499
155 Y A -0.4381
156 Y A -0.4864
157 A A -0.9719
158 N A -1.9898
159 K A -2.2566
160 Y A -1.4513
161 N A -2.1030
162 G A -1.7069
163 V A -1.0337
164 F A -1.2282
165 Q A -2.1048
166 E A -2.5999
167 C A 0.0000
168 C A -2.3852
169 Q A -2.6466
170 A A -2.7776
171 E A -3.1696
172 D A -3.2138
173 K A -2.8424
174 G A -1.5594
175 A A -0.9403
176 C A -1.0488
177 L A 0.0000
178 L A -0.9387
179 P A -1.0446
180 K A -1.0880
181 I A 0.0000
182 E A -2.1870
183 T A -1.3294
184 M A 0.0000
185 R A -1.1579
186 E A -1.1943
187 K A -0.9381
188 V A 0.0000
189 L A 0.0000
190 T A 0.0000
191 S A -0.3260
192 S A 0.0000
193 A A 0.0000
194 R A -0.4048
195 Q A -0.3010
196 R A 0.0000
197 L A 0.0000
198 R A -0.5720
199 C A 0.0000
200 A A -0.9243
201 S A -1.1989
202 I A 0.0000
203 Q A -2.3333
204 K A -2.4523
205 F A -1.4357
206 G A -1.8283
207 E A -2.2393
208 R A -1.6772
209 A A -0.9213
210 L A -0.6299
211 K A 0.0000
212 A A 0.0000
213 W A 0.2369
214 S A 0.0000
215 V A 0.0000
216 A A 0.0000
217 R A 0.0000
218 L A 0.0197
219 S A 0.0000
220 Q A 0.0000
221 K A 0.0000
222 F A 0.0000
223 P A -0.6283
224 K A -0.9543
225 A A -0.8272
226 E A -1.1618
227 F A 0.1446
228 V A 0.7164
229 E A -0.7326
230 V A 0.0000
231 T A -0.7772
232 K A -1.7714
233 L A 0.0000
234 V A 0.0000
235 T A -1.7251
236 D A -2.2817
237 L A 0.0000
238 T A 0.0000
239 K A -2.3240
240 V A 0.0000
241 H A -1.3645
242 K A -1.9271
243 E A -1.9365
244 C A 0.0000
245 C A -1.0632
246 H A -1.4097
247 G A -1.3025
248 D A -1.4749
249 L A 0.0000
250 L A -0.8452
251 E A -1.4752
252 C A 0.0000
253 A A -0.6636
254 D A 0.0000
255 D A -2.2028
256 R A 0.0000
257 A A 0.0000
258 D A -2.3351
259 L A 0.0000
260 A A 0.0000
261 K A -2.8989
262 Y A -1.8922
263 I A 0.0000
264 C A -2.6255
265 D A -3.1674
266 N A -2.6734
267 Q A -2.2660
268 D A -2.2476
269 T A 0.0000
270 I A 0.9498
271 S A 0.0000
272 S A -1.2031
273 K A -2.3565
274 L A 0.0000
275 K A -3.4161
276 E A -3.6729
277 C A 0.0000
278 C A -2.9882
279 D A -3.1269
280 K A -2.4564
281 P A -1.7597
282 L A 0.0000
283 L A -0.8126
284 E A -1.3057
285 K A 0.0000
286 S A 0.0000
287 H A -0.3905
288 C A -1.0695
289 I A 0.0000
290 A A -0.2471
291 E A -0.6758
292 V A -0.2760
293 E A -0.7635
294 K A -0.7599
295 D A -0.4831
296 A A 0.1779
297 I A 1.1407
298 P A 0.4910
299 E A 0.0000
300 N A 0.5242
301 L A 1.2467
302 P A 0.4787
303 P A 0.7439
304 L A 1.4399
305 T A 0.0200
306 A A -0.4123
307 D A -1.6838
308 F A 0.0000
309 A A 0.0000
310 E A -2.8126
311 D A -2.7603
312 K A -2.8175
313 D A -2.8698
314 V A 0.0000
315 C A -1.3218
316 K A -1.7663
317 N A -1.7584
318 Y A -0.8210
319 Q A -1.9292
320 E A -2.7945
321 A A -1.7264
322 K A -2.0112
323 D A -1.6977
324 A A -0.7078
325 F A 0.0000
326 L A 0.0000
327 G A 0.0000
328 S A -0.1293
329 F A -0.2177
330 L A 0.0000
331 Y A 0.0000
332 E A -0.9982
333 Y A 0.0000
334 S A 0.0000
335 R A -1.2260
336 R A -0.8337
337 H A -0.4770
338 P A -0.5863
339 E A -0.6455
340 Y A -0.2777
341 A A 0.0000
342 V A 0.0972
343 S A 0.0000
344 V A 0.0000
345 L A 0.0000
346 L A -0.5250
347 R A -1.4083
348 L A 0.0000
349 A A 0.0000
350 K A -1.8451
351 E A -1.8414
352 Y A 0.0000
353 E A -2.4963
354 A A -1.9654
355 T A -1.4756
356 L A -1.3828
357 E A -2.8353
358 E A -2.4729
359 C A 0.0000
360 C A -1.4652
361 A A -1.4734
362 K A -2.7749
363 D A -3.2090
364 D A -3.1086
365 P A -2.1113
366 H A -1.5985
367 A A -0.8951
368 C A -0.1865
369 Y A -0.6051
370 S A -0.6315
371 T A -1.2365
372 V A -0.7697
373 F A 0.0000
374 D A -2.8662
375 K A -2.3979
376 L A -1.1475
377 K A -1.9649
378 H A -1.5122
379 L A -0.1608
380 V A -0.0309
381 D A 0.0000
382 E A -0.7256
383 P A 0.0000
384 Q A -1.0937
385 N A -1.2293
386 L A -0.8289
387 I A -1.2855
388 K A -2.7179
389 Q A -2.5156
390 N A 0.0000
391 C A -2.1666
392 D A -3.4336
393 Q A -2.7108
394 F A -1.4896
395 E A -2.6560
396 K A -2.3566
397 L A -0.1894
398 G A -0.7861
399 E A -0.4016
400 Y A 0.9151
401 G A 0.7586
402 F A 0.3634
403 Q A -0.2556
404 N A -0.2309
405 A A 0.0000
406 L A 0.2356
407 I A 0.1056
408 V A 0.0000
409 R A -0.9795
410 Y A -0.2967
411 T A -0.4871
412 R A -0.9604
413 K A -1.5568
414 V A -0.7564
415 P A -0.9246
416 Q A -0.9888
417 V A -0.5197
418 S A -0.1998
419 T A 0.4644
420 P A 0.8129
421 T A 0.0000
422 L A 1.0281
423 V A 1.5763
424 E A 0.0000
425 V A 0.0000
426 S A 0.0336
427 R A -0.9839
428 S A -0.2377
429 L A 0.8258
430 G A 0.1888
431 K A 0.3999
432 V A 1.0776
433 G A 0.1233
434 T A -0.1824
435 R A -0.6720
436 C A -0.1039
437 C A -0.5319
438 T A -0.6623
439 K A -1.1917
440 P A -0.6945
441 E A -0.6388
442 S A -0.7314
443 E A -1.2009
444 R A 0.0000
445 M A -0.5365
446 P A 0.0000
447 C A 0.0000
448 T A 0.0000
449 E A -0.3316
450 D A 0.0000
451 Y A 0.0000
452 L A 0.0938
453 S A 0.0000
454 L A 0.0819
455 I A 0.0000
456 L A 0.0000
457 N A 0.0000
458 R A -0.1498
459 L A 0.0000
460 C A 0.0000
461 V A -1.0091
462 L A -0.8724
463 H A -1.6892
464 E A -2.6229
465 K A -2.5800
466 T A -1.4827
467 P A -1.2617
468 V A -0.7780
469 S A -1.5571
470 E A -2.6291
471 K A -2.1984
472 V A -1.3345
473 T A -1.7224
474 K A -2.6013
475 C A 0.0000
476 C A 0.0000
477 T A -1.1578
478 E A -1.5071
479 S A 0.0000
480 L A -0.2990
481 V A -0.3959
482 N A -1.1561
483 R A -0.8488
484 R A -0.6270
485 P A -0.2000
486 C A -0.3259
487 F A 0.1086
488 S A -0.0863
489 A A 0.3905
490 L A 1.0705
491 T A 0.1690
492 P A -0.5166
493 D A -1.0034
494 E A -1.4603
495 T A -0.4322
496 Y A 0.2376
497 V A -0.2520
498 P A -0.8466
499 K A -1.7649
500 A A -1.1071
501 F A -0.1425
502 D A -2.0446
503 E A -2.3183
504 K A -1.2507
505 L A 1.2451
506 F A 1.6229
507 T A 0.7530
508 F A 1.8574
509 H A 0.4890
510 A A 0.4538
511 D A -0.5462
512 I A 1.0142
513 C A 0.2782
514 T A 0.3277
515 L A 0.0952
516 P A -0.7537
517 D A -1.8549
518 T A -1.0818
519 E A -1.2670
520 K A -1.3318
521 Q A -1.1191
522 I A -0.3022
523 K A -1.1917
524 K A -0.6479
525 Q A -0.4734
526 T A 0.0420
527 A A -0.0884
528 L A 0.4404
529 V A 0.4475
530 E A -0.9035
531 L A 0.0000
532 L A 0.0742
533 K A -1.8845
534 H A -2.2064
535 K A -1.9239
536 P A -1.8608
537 K A -2.0895
538 A A -1.3356
539 T A -1.6835
540 E A -2.5637
541 E A -2.3826
542 Q A -1.7732
543 L A -1.3767
544 K A -2.2426
545 T A 0.0000
546 V A 0.0000
547 M A -0.8987
548 E A -2.1346
549 N A -0.9304
550 F A 0.0000
551 V A 1.3004
552 A A 0.5376
553 F A 0.0000
554 V A 0.0573
555 D A -1.0086
556 K A -2.1657
557 C A 0.0000
558 C A -1.0587
559 A A -1.2294
560 A A -2.2896
561 D A -3.3252
562 D A -3.9981
563 K A -3.7240
564 E A -3.4128
565 A A -2.0173
566 C A 0.0000
567 F A -0.8231
568 A A -0.6428
569 V A -0.4731
570 E A -1.6656
571 G A 0.0000
572 P A 0.0933
573 K A 0.5588
574 L A 2.3483
575 V A 3.0697
576 V A 2.5456
577 S A 0.9749
578 T A 0.3378
579 Q A -0.6700
580 T A -0.1382
581 A A 0.4164
582 L A 1.2855
583 A A 0.5275
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Laboratory of Theory of Biopolymers 2018