Project name: 4bea6b973707cf3

Status: done

Started: 2025-12-11 19:38:09
Settings
Chain sequence(s) A: MFASCCVPRGRRTMKMIFRSSSVKSLSQEMRCTIRLLDDSEISCIQRETKGQFLIDICNYYSLLEKDYFGIRYVDPEKQRWLEPNKSIFKQMKTPPYTMCFRVKFYPEPLKIKEELTRYLLYLQIKRDIFGRLLCSFSDAAYLGACIVQAELGDYDPDEPENYISEFEIFPKQSQKLERKIVEIKNELRGQSPPVAEFNLLLKATLETYGVDPPCKDSTGTTTFLGFTAAGFVVFQGNKRILIKWPDVCKLKFEGKTFYVIGTQKEKKAMLAFTSTPAACKLWKCGVENQAFYKYAKSSQIKTVSSSKIFFKGSRFRYSGKVAKEVVEASSKIQREPPEVRANITQSRSSSLNKQLIINMEPLQPLLPSPSEQEEELPLGEGVPLPKEENISAPLISSSPVKAAREYEDPPSEEEDKIKEEPLTISELVYNPSASLLPTPVDDDEIDMLFDCPSRLELEREDTDSFEDLEADENAFLIAEEEELKEARRALSWSYDILTGIRVNPLVKSFSRLLVVGLGLLLFVFPLLLLLLESGIDLSFLCEIRQTPEFEQFYEYYCPLKEWVAGKVLILYMLGCS
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                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:19:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:19:18)
Show buried residues

Minimal score value
-4.3724
Maximal score value
2.9954
Average score
-0.8908
Total score value
-513.9969

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 M A 2.0527
2 F A 2.5171
3 A A 1.3082
4 S A 0.9229
5 C A 1.2391
7 C A 0.9885
8 V A 0.2569
9 P A -1.0393
10 R A -2.5347
11 G A -2.5329
12 R A -3.0472
13 R A -2.8571
14 T A -1.0949
15 M A -0.2578
16 K A -1.1376
17 M A -0.1579
18 I A 0.5308
20 F A 0.6890
21 R A -1.3206
22 S A -0.6363
23 S A -0.4158
24 S A -0.2156
25 V A 0.6856
26 K A -1.1932
27 S A -1.2687
28 L A -1.1356
29 S A -1.7869
30 Q A -2.7998
31 E A -3.4023
32 M A 0.0000
33 R A -2.4639
34 C A 0.0000
35 T A 0.0000
36 I A 0.0000
37 R A -1.1768
38 L A 0.0000
39 L A 0.0000
40 D A -1.3835
41 D A -1.4104
42 S A -1.4065
43 E A -1.9531
44 I A -0.5239
45 S A -0.7602
46 C A -0.3713
48 I A -1.6473
49 Q A -2.8221
50 R A -2.8411
51 E A -3.1909
52 T A 0.0000
53 K A -2.6664
54 G A 0.0000
55 Q A -1.0831
56 F A 0.4684
57 L A 0.0000
58 I A 0.0000
59 D A -0.7006
61 I A 0.0000
62 C A 0.0000
63 N A -0.8309
64 Y A 0.6886
65 Y A 0.4757
66 S A -0.0483
67 L A 0.0000
68 L A -0.1622
69 E A 0.0000
70 K A -0.9771
71 D A -0.9072
72 Y A 0.0000
73 F A 0.0000
74 G A 0.0000
75 I A 0.0000
76 R A -0.4577
77 Y A -0.1563
78 V A -0.8629
79 D A -1.6696
80 P A -1.6080
81 E A -1.8610
82 K A -2.0422
83 Q A -2.0204
84 R A -1.6382
86 W A -0.3163
87 L A 0.0000
88 E A -2.1799
89 P A -1.8781
90 N A -2.6286
91 K A -3.3268
92 S A -2.8173
93 I A 0.0000
94 F A -1.3127
95 K A -2.2853
96 Q A -1.5422
97 M A -1.1559
98 K A -2.1173
99 T A -1.0737
101 P A -1.0669
102 P A -1.2477
103 Y A 0.0000
104 T A -1.0414
105 M A 0.0000
106 C A -0.3140
107 F A 0.0000
108 R A -0.4943
109 V A 0.0000
110 K A -0.4124
111 F A 0.0000
112 Y A 0.0000
113 P A 0.0000
115 E A -1.4904
116 P A -0.5138
117 L A 0.4330
118 K A -1.0807
119 I A -0.7653
120 K A -1.2255
121 E A 0.0000
122 E A -1.6454
123 L A -0.7800
124 T A 0.0000
125 R A -0.7381
126 Y A 0.0000
127 L A 0.0000
128 L A 0.0000
129 Y A 0.0000
130 L A 0.0000
131 Q A 0.0000
132 I A 0.0000
133 K A -0.3679
134 R A -0.7257
135 D A 0.0000
136 I A 0.0000
137 F A -0.5147
139 G A -0.4778
140 R A -0.7306
141 L A 0.0000
142 L A -0.3548
143 C A 0.0000
144 S A -0.5635
145 F A -0.2436
146 S A -0.1542
147 D A -0.3246
148 A A 0.0000
149 A A 0.0000
150 Y A -0.5302
151 L A 0.0000
152 G A 0.0000
153 A A 0.0000
154 C A 0.0000
155 I A 0.0000
156 V A 0.0000
157 Q A 0.0000
158 A A -0.4082
159 E A -0.9070
160 L A -0.7636
161 G A -1.2672
162 D A -2.7901
163 Y A -2.1413
164 D A -3.2932
165 P A -3.0216
166 D A -3.6111
167 E A -3.5003
169 P A -2.2593
170 E A -3.0518
171 N A -2.6197
172 Y A 0.0000
173 I A 0.0000
174 S A -2.4623
175 E A -2.8329
176 F A -1.5336
177 E A -2.3926
178 I A 0.0000
179 F A 0.0000
180 P A -1.5454
181 K A -2.3549
182 Q A -3.0381
183 S A -2.4854
184 Q A -3.1218
185 K A -3.0610
186 L A 0.0000
187 E A 0.0000
188 R A -3.3640
189 K A -2.7153
190 I A 0.0000
191 V A -2.1066
192 E A -3.3457
193 I A 0.0000
195 K A -3.7916
196 N A -3.7857
197 E A -3.5937
198 L A 0.0000
199 R A -3.7668
200 G A -2.3151
201 Q A -1.5054
202 S A -0.8086
203 P A -0.4656
204 P A -0.1621
205 V A 0.4079
206 A A 0.0000
207 E A 0.0000
208 F A 0.0000
209 N A 0.0719
210 L A 0.0000
211 L A 0.0000
212 L A 0.2422
213 K A -0.2652
214 A A 0.0000
216 T A -0.1982
217 L A -0.3022
218 E A -1.0040
219 T A 0.0000
220 Y A -0.1868
221 G A -0.2891
222 V A 0.0000
223 D A -0.6764
224 P A -0.2280
226 P A -0.5163
227 C A 0.0000
228 K A -2.1416
229 D A -1.4591
230 S A -0.8893
231 T A -0.7605
232 G A -1.1339
233 T A -1.0704
234 T A -0.8228
235 T A 0.0000
236 F A -0.3827
237 L A 0.0000
238 G A 0.0000
239 F A 0.1571
240 T A -0.1313
241 A A -0.3152
242 A A -0.5476
243 G A 0.0000
244 F A 0.0000
245 V A 0.0000
246 V A 0.0000
247 F A 0.0000
248 Q A -0.3744
249 G A -0.8292
250 N A -1.8586
251 K A -2.4326
252 R A -1.0290
253 I A 1.1767
255 L A 0.6675
256 I A 0.0000
257 K A -1.3329
258 W A 0.0000
259 P A -0.7291
260 D A -1.6011
261 V A 0.0000
262 C A -0.2708
263 K A -1.3415
264 L A 0.0000
265 K A -1.0338
266 F A -1.0258
267 E A -1.2527
268 G A -1.4047
269 K A -1.6998
270 T A -1.1621
271 F A 0.0000
272 Y A 0.2531
273 V A 0.0000
274 I A 0.0000
275 G A 0.0000
276 T A -2.2347
277 Q A -2.8866
278 K A -3.6280
279 E A -4.0386
280 K A -4.1274
281 K A -3.1692
282 A A -1.1471
283 M A 0.9533
284 L A 0.9663
285 A A 0.1978
286 F A 0.0000
288 T A -1.1891
289 S A -0.8389
290 T A -0.9729
291 P A -1.1292
292 A A -1.2144
293 A A -1.1951
294 C A 0.0000
295 K A -2.1906
297 L A -0.4904
298 W A 0.0000
299 K A -1.6933
300 C A -0.5799
301 G A 0.0000
302 V A 0.0000
303 E A -0.7327
304 N A 0.0000
305 Q A 0.0000
306 A A 0.0000
307 F A 0.0000
308 Y A -0.6119
309 K A -1.1958
310 Y A -1.2094
311 A A -1.8401
312 K A -2.5840
313 S A -2.0194
314 S A -1.5706
315 Q A -2.0964
316 I A 0.0000
317 K A -2.2968
318 T A -1.4820
319 V A -1.3203
320 S A -1.1275
321 S A 0.0000
322 S A 0.0000
323 K A -0.8812
324 I A 0.0472
325 F A 0.1162
326 F A 0.1277
327 K A -1.3633
328 G A -0.9193
329 S A -1.0966
330 R A -1.5669
331 F A -1.2190
332 R A -1.6620
333 Y A 0.0000
334 S A -0.9877
335 G A -0.8352
336 K A -1.6154
337 V A 0.0000
338 A A -1.7218
339 K A -2.6976
340 E A -2.4273
341 V A 0.0000
342 V A -1.9396
343 E A -2.6780
344 A A -1.7257
345 S A -1.7353
346 S A -1.9905
347 K A -2.3580
348 I A -1.8687
349 Q A -2.1874
350 R A -2.1707
351 E A -2.7883
352 P A -1.9862
353 P A -1.4879
354 E A -2.0539
355 V A -0.7372
357 R A -1.6014
358 A A -1.6277
359 N A -2.0570
360 I A -1.3533
361 T A -1.4453
362 Q A -1.8769
363 S A -1.7771
364 R A -1.8784
365 S A -1.1553
366 S A -0.4257
368 S A -0.5589
369 L A -0.7010
370 N A -1.7448
371 K A -2.1042
372 Q A -1.3490
373 L A -0.5482
374 I A -0.5837
375 I A -0.7445
376 N A -1.5697
377 M A -1.1152
378 E A -2.1613
379 P A -1.1536
380 L A -0.1324
381 Q A -0.8528
382 P A -0.1739
383 L A 0.4282
384 L A 1.0394
385 P A 0.1404
386 S A -0.3904
387 P A -1.5755
388 S A -2.4380
389 E A -3.6856
390 Q A -3.7047
391 E A -4.3036
392 E A -3.8823
393 E A -2.1655
394 L A 0.3293
395 P A 0.3033
396 L A 1.0921
397 G A -0.1483
398 E A -0.6142
399 G A 0.0092
400 V A 0.8635
401 P A 0.0000
402 L A 0.0640
403 P A -0.8332
404 K A -2.2190
405 E A -2.8753
406 E A -3.2224
407 N A -2.2733
408 I A 0.0334
409 S A -0.1758
410 A A -0.1065
411 P A 0.0334
412 L A 1.2421
413 I A 0.2775
414 S A -0.4881
415 S A -0.9261
416 S A -1.6161
417 P A -0.4819
418 V A 0.6538
419 K A -1.1976
420 A A -1.0208
421 A A -1.0434
422 R A -1.5093
423 E A -2.4706
424 Y A -1.6674
425 E A -3.2631
426 D A -2.9993
427 P A -1.8463
428 P A -1.8462
429 S A -2.7902
430 E A -3.4813
431 E A -4.3724
432 E A -4.1785
433 D A -4.0257
434 K A -2.5346
435 I A -0.6795
436 K A -2.6970
437 E A -3.3520
438 E A -3.0804
439 P A -1.4388
440 L A -0.3298
441 T A -0.3049
442 I A -0.2109
443 S A -0.7093
444 E A -1.4732
445 L A -0.4107
446 V A 0.1760
447 Y A 0.1009
448 N A -1.0278
449 P A -0.6624
450 S A -0.3859
451 A A 0.2197
452 S A 0.8486
453 L A 2.1270
454 L A 2.0955
455 P A 0.9265
456 T A 0.4933
457 P A 0.2448
458 V A 0.0667
459 D A -2.5148
460 D A -3.2583
461 D A -3.4392
462 E A -2.4250
463 I A 0.0519
464 D A -0.4417
465 M A 1.4270
466 L A 2.2929
467 F A 2.1246
468 D A -0.0442
469 C A 0.3514
470 P A 0.1101
471 S A -1.1775
472 R A -1.6177
473 L A -0.1486
474 E A -1.5320
475 L A -1.4556
476 E A -3.1038
477 R A -3.9810
478 E A -3.5948
479 D A -3.1659
480 T A -2.3100
481 D A -2.9683
482 S A -1.9677
483 F A -0.7996
484 E A -2.9483
485 D A -3.1174
486 L A -1.6205
487 E A -2.6111
488 A A -1.9828
489 D A -1.8516
490 E A -2.3870
491 N A -1.6092
492 A A -0.4046
493 F A -0.4988
494 L A -0.2133
495 I A 0.2451
496 A A -1.4047
497 E A -2.8345
498 E A -3.1493
499 E A -3.9198
500 E A -4.2256
501 L A -3.0933
502 K A -3.9559
503 E A -4.2190
504 A A -2.9647
505 R A -3.0302
506 R A -3.1249
507 A A -1.7002
508 L A -1.1417
509 S A -0.9923
510 W A -0.6106
511 S A -0.3725
512 Y A 0.3516
513 D A -0.6841
514 I A 0.0000
515 L A 0.8396
516 T A 0.1793
517 G A -0.4777
519 I A -1.1280
520 R A -2.0867
521 V A -0.8514
522 N A -1.1431
523 P A -0.2922
524 L A 1.2438
525 V A 0.5866
526 K A -0.6364
527 S A 0.0346
528 F A 0.9748
529 S A 0.0000
530 R A -0.6782
531 L A 0.9496
532 L A 0.0000
533 V A 0.0000
534 V A 0.8395
535 G A 0.4186
536 L A 0.5122
537 G A 0.7009
538 L A 1.1840
539 L A 0.7510
540 L A 0.0000
541 F A 1.1833
542 V A 1.4611
543 F A 0.0000
544 P A 1.2098
545 L A 1.9528
546 L A 0.0000
547 L A 1.1618
548 L A 1.7674
549 L A 0.9693
550 L A 0.2008
551 E A -1.1067
552 S A -0.3450
553 G A -0.3491
554 I A 0.6755
555 D A -0.9108
556 L A -0.1173
557 S A -0.5074
558 F A -0.1366
559 L A 0.0000
560 C A -1.2391
561 E A -2.1452
562 I A 0.0000
563 R A -2.3171
564 Q A -2.3484
565 T A -1.6485
566 P A -1.2607
567 E A -1.6013
568 F A -1.5435
569 E A -1.8080
570 Q A -1.5798
571 F A 0.0000
573 Y A 0.1276
574 E A -1.4532
575 Y A -0.5658
576 Y A -0.0496
577 C A 0.1642
578 P A -0.5857
579 L A 0.0000
580 K A -1.2273
581 E A -1.8664
582 W A -0.6700
583 V A 0.0000
584 A A -0.6615
585 G A -0.7540
586 K A 0.1204
587 V A 1.1970
589 L A 1.4965
590 I A 2.1426
591 L A 2.9954
592 Y A 2.7923
593 M A 2.0514
594 L A 2.1644
595 G A 1.3506
596 C A 1.5613
597 S A 0.4854
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Laboratory of Theory of Biopolymers 2018