Project name: wt_apo

Status: done

Started: 2026-04-24 03:02:48
Settings
Chain sequence(s) A: HHHHHHHHHHGSSENLYFQSNMSVSFSLNAKKIRLENYAMKMRLYPSPTQAEQMDKMFLALRLAYNMTFHEVFQQNPAVCGDPDEDGNVWPSYKKMANKTWRKALIDQNPAIAEAPAAAITTNNGLFLSNGQKAWKTGMHNLPANKADRKDFRFYSLSKPRRSFAVQIPPDCIIPSDTNQKVARIKLPKIDGAIKARGFNRKIWFGPDGKHTYEEALAAHELSNNLTVRVSKDTCGDYFICITFSQGKVKGDKPTWEFYQEVRVSPIPEPIGLDVGIKDIAILNTGTKYENKQFKRDRAATLKKMSRQLSRRWGPANSAFRDYNKNIRAENRALEKAQQDPGSSGVGPEAPVLKSVAQPSRRYLTIQKNRAKLERKIARRRDTYYHQVTAEVAGKSSLLAVETLRVKNMLQNHRLAFALSDAAMSDFISKLKYKARRIQVPLVAIGTFQPSSQTCSVCGSINPAVKNLSIRVWTCPNCGTRHNRDINAAKNILAIAQNMLEKKVPFADEALPDEKPPAAPVKKAARKPRDAVFPDHPDLVIRFSKELTQLNDPRYVIVNKATNQIVDNAQGAGYRSAAKAKNCYKAKLAWSSKTNK
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                                          (00:23:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:23:15)
Show buried residues

Minimal score value
-4.0605
Maximal score value
2.1004
Average score
-1.1441
Total score value
-681.8645

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 H A -1.8243
2 H A -2.3129
3 H A -2.5615
4 H A -2.6885
5 H A -2.6803
6 H A -2.7098
7 H A -2.7025
8 H A -2.6607
9 H A -2.4909
10 H A -2.1656
11 G A -1.7178
12 S A -1.5801
13 S A -1.5279
14 E A -2.0850
15 N A -0.8861
16 L A 1.4027
17 Y A 2.1004
18 F A 1.9888
19 Q A 0.1068
20 S A -0.5813
21 N A -0.7322
22 M A 0.5232
23 S A 0.8749
24 V A 2.0469
25 S A 1.4521
26 F A 1.7118
27 S A 0.3749
28 L A -0.6800
29 N A -1.9805
30 A A -2.1603
31 K A -2.7087
32 K A -2.3852
33 I A 0.0000
34 R A -1.7656
35 L A 0.0000
36 E A -2.5650
37 N A -2.2303
38 Y A -1.1113
39 A A -0.7936
40 M A 0.0000
41 K A -2.1122
42 M A 0.0000
43 R A -1.4006
44 L A 0.0000
45 Y A -0.5901
46 P A -0.8387
47 S A -0.8646
48 P A -0.8548
49 T A -1.4169
50 Q A -1.8878
51 A A -1.6767
52 E A -2.7850
53 Q A -2.6058
54 M A 0.0000
55 D A -2.6105
56 K A -2.0675
57 M A 0.0000
58 F A 0.0000
59 L A -0.2932
60 A A 0.0000
61 L A 0.0000
62 R A -0.1175
63 L A 0.1825
64 A A 0.0000
65 Y A 0.0000
66 N A -0.3065
67 M A -0.2451
68 T A 0.0000
69 F A 0.0000
70 H A -1.0139
71 E A -1.2121
72 V A 0.0000
73 F A -1.9032
74 Q A -2.1084
75 Q A -1.9855
76 N A -1.4957
77 P A -1.2897
78 A A -0.8122
79 V A 0.0000
80 C A 0.0000
81 G A -1.5476
82 D A -2.5143
83 P A -2.5331
84 D A -2.9311
85 E A -3.4314
86 D A -3.1350
87 G A -2.4365
88 N A 0.0000
89 V A 0.0000
90 W A -0.5655
91 P A -0.6829
92 S A -0.9438
93 Y A -1.1065
94 K A -2.2715
95 K A -2.0185
96 M A 0.0000
97 A A 0.0000
98 N A -2.3297
99 K A -2.6223
100 T A -1.7935
101 W A 0.0000
102 R A -2.0309
103 K A -2.9498
104 A A -2.0394
105 L A 0.0000
106 I A -1.9308
107 D A -2.9011
108 Q A -2.4531
109 N A -1.7142
110 P A -1.4267
111 A A -0.7628
112 I A 0.0000
113 A A -0.9754
114 E A -1.3867
115 A A 0.0000
116 P A 0.0000
117 A A -0.6254
118 A A -0.5743
119 A A 0.0000
120 I A 0.0000
121 T A -1.2492
122 T A -1.1954
123 N A -1.8584
124 N A -1.7861
125 G A 0.0000
126 L A 0.0000
127 F A 0.0000
128 L A -1.3506
129 S A -1.3358
130 N A -1.5487
131 G A 0.0000
132 Q A -1.6398
133 K A -2.6166
134 A A -1.8922
135 W A 0.0000
136 K A -2.4874
137 T A -1.6154
138 G A -1.6017
139 M A 0.0000
140 H A -1.8500
141 N A -1.8462
142 L A -0.9651
143 P A 0.0000
144 A A 0.0000
145 N A -2.2504
146 K A -2.3635
147 A A -2.6268
148 D A -3.5202
149 R A -4.0605
150 K A -3.6363
151 D A -3.0657
152 F A 0.0000
153 R A -2.3028
154 F A -1.1328
155 Y A -0.4151
156 S A -0.1356
157 L A 0.8850
158 S A -0.3180
159 K A -1.5685
160 P A -0.6009
161 R A 0.0000
162 R A -1.5185
163 S A 0.0000
164 F A 0.0000
165 A A -1.3272
166 V A 0.0000
167 Q A -1.4268
168 I A 0.0000
169 P A -1.6423
170 P A 0.0000
171 D A -2.0793
172 C A -1.5265
173 I A 0.0000
174 I A -1.1123
175 P A -1.8650
176 S A -2.0642
177 D A -2.4273
178 T A -1.7837
179 N A -2.5205
180 Q A -3.0878
181 K A -3.1310
182 V A -2.5650
183 A A 0.0000
184 R A -2.3496
185 I A 0.0000
186 K A -2.5669
187 L A 0.0000
188 P A -1.5808
189 K A -2.5837
190 I A 0.0000
191 D A -2.7342
192 G A -2.2073
193 A A -1.8548
194 I A 0.0000
195 K A -1.8624
196 A A 0.0000
197 R A -2.5064
198 G A -1.9300
199 F A 0.0000
200 N A -2.0632
201 R A -2.2557
202 K A -2.2714
203 I A 0.0000
204 W A -1.5289
205 F A 0.0000
206 G A 0.0000
207 P A -1.7750
208 D A -2.5695
209 G A 0.0000
210 K A -2.5204
211 H A -1.7177
212 T A -1.3937
213 Y A 0.0000
214 E A -1.5101
215 E A -1.9881
216 A A 0.0000
217 L A -1.2074
218 A A -0.9724
219 A A -0.8690
220 H A -1.4432
221 E A -1.0615
222 L A 0.0000
223 S A -1.1966
224 N A -2.1501
225 N A -1.8188
226 L A 0.0000
227 T A -1.0147
228 V A 0.0000
229 R A -2.1629
230 V A 0.0000
231 S A -1.0757
232 K A -1.2037
233 D A -0.9983
234 T A -1.1909
235 C A 0.0000
236 G A -0.9274
237 D A -0.7247
238 Y A 0.0000
239 F A -1.0424
240 I A 0.0000
241 C A -1.2764
242 I A 0.0000
243 T A -0.8225
244 F A 0.0000
245 S A -1.4915
246 Q A -1.7212
247 G A -1.6797
248 K A -2.1348
249 V A -1.8273
250 K A -2.9257
251 G A -2.5872
252 D A -3.0487
253 K A -3.2017
254 P A 0.0000
255 T A -1.3387
256 W A -0.7621
257 E A -1.3393
258 F A 0.0000
259 Y A -1.7481
260 Q A -1.5672
261 E A -2.3117
262 V A -1.9390
263 R A -2.6195
264 V A -1.0883
265 S A 0.0000
266 P A 0.3219
267 I A 1.7322
268 P A 0.2769
269 E A -0.8928
270 P A -0.8817
271 I A 0.0000
272 G A 0.0000
273 L A 0.0000
274 D A -0.5850
275 V A 0.0000
276 G A -0.9297
277 I A -1.1625
278 K A -2.6819
279 D A -2.5223
280 I A 0.0000
281 A A 0.0000
282 I A 0.0000
283 L A 0.0000
284 N A -0.6467
285 T A -0.5585
286 G A -0.5491
287 T A -0.8039
288 K A -1.8462
289 Y A 0.0000
290 E A -3.2525
291 N A -2.7009
292 K A -3.5318
293 Q A -3.1437
294 F A 0.0000
295 K A -2.9157
296 R A -3.4115
297 D A -3.5771
298 R A -2.8529
299 A A -2.3731
300 A A -1.8769
301 T A -2.0658
302 L A -2.4483
303 K A -3.1583
304 K A -3.2482
305 M A -2.4474
306 S A -2.5779
307 R A -3.6472
308 Q A -3.0822
309 L A 0.0000
310 S A -1.9296
311 R A -2.9827
312 R A -2.4134
313 W A 0.0000
314 G A 0.0000
315 P A -0.9251
316 A A -1.1696
317 N A 0.0000
318 S A -1.2482
319 A A 0.0000
320 F A 0.0000
321 R A -2.6142
322 D A -2.2696
323 Y A -1.3798
324 N A 0.0000
325 K A -2.6704
326 N A -2.0012
327 I A -1.3892
328 R A -2.0847
329 A A -1.8131
330 E A -1.8893
331 N A -1.7796
332 R A -2.9700
333 A A -1.9827
334 L A -1.3709
335 E A -2.9495
336 K A -3.6327
337 A A -2.3837
338 Q A -3.0274
339 Q A -3.0943
340 D A -2.7352
341 P A -1.4919
342 G A -1.3427
343 S A -1.0188
344 S A -0.4998
345 G A -0.2334
346 V A 0.3087
347 G A -0.7312
348 P A -1.1819
349 E A -1.6791
350 A A -0.5211
351 P A 0.2742
352 V A 1.5194
353 L A 0.6802
354 K A -0.5488
355 S A -0.2332
356 V A -0.0775
357 A A -0.4034
358 Q A -1.1627
359 P A -1.3226
360 S A -1.9673
361 R A -2.7734
362 R A -2.7323
363 Y A 0.0000
364 L A -1.3949
365 T A -1.5461
366 I A -1.4947
367 Q A -1.8778
368 K A -2.0106
369 N A -1.6348
370 R A -2.1703
371 A A -1.9233
372 K A -2.1834
373 L A -2.0355
374 E A -2.1946
375 R A -2.3532
376 K A -3.1804
377 I A 0.0000
378 A A -2.1812
379 R A -2.8874
380 R A -3.2540
381 R A -2.6421
382 D A -2.3367
383 T A -1.7367
384 Y A -1.5846
385 Y A 0.0000
386 H A -1.5500
387 Q A -1.5961
388 V A 0.0000
389 T A 0.0000
390 A A -1.0101
391 E A -1.0616
392 V A 0.0000
393 A A 0.0000
394 G A 0.0000
395 K A -0.4476
396 S A 0.0000
397 S A -0.4543
398 L A 0.0000
399 L A 0.0000
400 A A 0.0000
401 V A 0.0000
402 E A -0.4718
403 T A -0.4688
404 L A -1.1914
405 R A -2.5362
406 V A -1.8517
407 K A -2.8768
408 N A -2.7743
409 M A -1.6090
410 L A -1.5494
411 Q A -2.3437
412 N A -2.0692
413 H A -1.9823
414 R A -2.1189
415 L A -0.5498
416 A A -0.5217
417 F A 0.3011
418 A A -0.3300
419 L A 0.0000
420 S A 0.2589
421 D A 0.0000
422 A A 0.0000
423 A A -0.4495
424 M A 0.0000
425 S A -1.4334
426 D A -1.2220
427 F A 0.0000
428 I A 0.0000
429 S A -0.9557
430 K A 0.0000
431 L A 0.0000
432 K A -0.7048
433 Y A -0.5447
434 K A -0.8980
435 A A 0.0000
436 R A -2.3075
437 R A -1.7792
438 I A -1.4666
439 Q A -1.7883
440 V A -1.0689
441 P A -0.7275
442 L A -0.4738
443 V A 0.0000
444 A A -0.2918
445 I A 0.0000
446 G A -0.0485
447 T A 0.1435
448 F A 1.4266
449 Q A 0.1308
450 P A 0.0841
451 S A 0.0000
452 S A 0.0000
453 Q A -0.4028
454 T A 0.5818
455 C A 0.0000
456 S A 0.7494
457 V A 1.5665
458 C A 1.0651
459 G A 0.5095
460 S A 0.7116
461 I A 1.5250
462 N A 0.0945
463 P A -0.5215
464 A A -0.4898
465 V A 0.0000
466 K A -1.9090
467 N A -1.3210
468 L A 0.3528
469 S A 0.0368
470 I A 0.0064
471 R A -0.4126
472 V A 0.0511
473 W A 0.0000
474 T A -1.0832
475 C A 0.0000
476 P A -0.9276
477 N A -0.9456
478 C A -0.4573
479 G A -0.9785
480 T A -0.9094
481 R A -1.9026
482 H A 0.0000
483 N A -0.7728
484 R A -0.4373
485 D A 0.0000
486 I A -0.4742
487 N A 0.0000
488 A A 0.0000
489 A A 0.0000
490 K A -0.6762
491 N A 0.0000
492 I A 0.0000
493 L A -0.3949
494 A A -0.3755
495 I A -0.3402
496 A A 0.0000
497 Q A -1.5979
498 N A -2.0572
499 M A -1.3312
500 L A -1.6739
501 E A -3.2074
502 K A -3.2343
503 K A -2.5588
504 V A -0.5291
505 P A -0.1734
506 F A 0.0424
507 A A -0.8250
508 D A -2.1604
509 E A -2.7057
510 A A -1.5188
511 L A 0.0000
512 P A -2.9880
513 D A -3.9079
514 E A -3.8520
515 K A -3.3182
516 P A -1.9890
517 P A -1.4270
518 A A -0.4194
519 A A -0.0826
520 P A -0.2117
521 V A 0.3440
522 K A -1.7112
523 K A -2.3543
524 A A -1.8041
525 A A -2.1654
526 R A -3.3660
527 K A -3.4902
528 P A -3.0076
529 R A -3.5300
530 D A -3.0568
531 A A -1.2739
532 V A -1.0427
533 F A 0.0000
534 P A -1.2041
535 D A -2.2598
536 H A -1.6492
537 P A -1.5296
538 D A -2.0933
539 L A 0.0000
540 V A 0.0000
541 I A 0.0000
542 R A -1.2007
543 F A -1.0031
544 S A 0.0000
545 K A -2.0648
546 E A -2.3254
547 L A -1.2444
548 T A -1.3970
549 Q A -1.1605
550 L A 0.3067
551 N A -0.9089
552 D A -1.0465
553 P A 0.0000
554 R A -1.7379
555 Y A 0.0000
556 V A 0.0000
557 I A 0.0000
558 V A 0.0000
559 N A -1.5125
560 K A -2.3523
561 A A -1.4470
562 T A -1.3781
563 N A -1.8240
564 Q A -1.0904
565 I A 0.7047
566 V A 0.9935
567 D A 0.0000
568 N A -0.4009
569 A A -0.9850
570 Q A -1.5172
571 G A -1.2088
572 A A -0.8086
573 G A 0.0000
574 Y A 0.0000
575 R A -2.4982
576 S A -1.9372
577 A A -1.2690
578 A A -1.3471
579 K A -2.3990
580 A A 0.0000
581 K A -1.4708
582 N A -2.2213
583 C A -1.3466
584 Y A -0.9969
585 K A -1.5201
586 A A -0.7213
587 K A -1.0098
588 L A -0.1746
589 A A -0.1839
590 W A -0.0100
591 S A -0.9001
592 S A -1.4807
593 K A -2.4084
594 T A -1.8368
595 N A -2.5764
596 K A -2.9183
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Laboratory of Theory of Biopolymers 2018