Project name: 50-1mer-2

Status: done

Started: 2026-03-27 08:15:50
Settings
Chain sequence(s) A: MTNPTLITTPFAENGDKNVIPESVGANPQNATMQAGFPPITQQKISEGGIPPERNDFNGILNLYGQHIVHLNKGLPYEFDQAFADAIGGYPLNARVMLDNGDIVRSTIANNTVNPNSDMTGWVKVNSASQIIESSGLTQQQFNDVITNKEIYLSRLGAKFDGSDETAILQSAVDMADELTTIVFDKTGFKFSSVNYGTKSVSMRGVFTNNPRRIPIVVYITGAGIVGSGQVIRLDSLDFRSTGNKNDGANITLMDNPHTDGTFLSVTNCAARNFSGVVFGFKDLIDSKISGFVPERNNLVFKFTLGTWVASTTITLEKVYAQMNTQVFDADRCGNSTMLDCIYEFNDSLGHINDGSWTIINYYGEGNSAPLVATNTNLTILRQYVLRGANDGFLNTFTTTDPYRIGSTLISGREISTFKFVKEYETYRQINPSFGSDTWTKIGNMRLETAGSCIITIIGANGYGTTTGAATEGTSRSVIICHKRSAGNGIPPIAATWHTVGNAPPISDVRIVDTQTSAGLEVYVLQKAYGYMGVAVDVFKAELFKYDIKTSQPKPTGGGSGDVNTPTMYIVPQYVKISAGTAYVGSDGTNPLLGGSTATTIGAAGSAAALPANPLGYIVVSINGTPRKIPYYNI
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:06)
Show buried residues

Minimal score value
-3.1667
Maximal score value
2.686
Average score
-0.3634
Total score value
-230.3664

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 0.6612
2 T A -0.2518
3 N A -0.9802
4 P A -0.3538
5 T A 0.2282
6 L A 1.2074
7 I A 1.6826
8 T A 0.5455
9 T A 0.0831
10 P A 0.3009
11 F A 1.3861
12 A A -0.7645
13 E A -2.3909
14 N A -2.4956
15 G A -2.2368
16 D A -3.1667
17 K A -1.7041
18 N A -0.3019
19 V A 1.4049
20 I A 0.8625
21 P A -0.0366
22 E A -1.4201
23 S A -0.4928
24 V A 0.9806
25 G A 0.4476
26 A A 0.1372
27 N A -0.6406
28 P A -0.2278
29 Q A -0.4068
30 N A 0.0000
31 A A 0.0000
32 T A 0.0000
33 M A -0.4332
34 Q A -1.2095
35 A A -0.4344
36 G A -0.2566
37 F A 0.2525
38 P A -0.0922
39 P A -0.4555
40 I A -0.4449
41 T A -0.6690
42 Q A -1.6366
43 Q A -2.2743
44 K A -2.1455
45 I A 0.1137
46 S A -0.9167
47 E A -2.1718
48 G A -1.0986
49 G A 0.0000
50 I A -0.0996
51 P A -0.5070
52 P A -0.6075
53 E A -1.2901
54 R A -2.2506
55 N A -1.4548
56 D A 0.0000
57 F A 0.8024
58 N A -0.0421
59 G A 0.0000
60 I A 1.9970
61 L A 1.9093
62 N A 0.0000
63 L A 1.3187
64 Y A 1.7593
65 G A 0.0000
66 Q A -0.2944
67 H A -0.1660
68 I A 0.9883
69 V A 0.5538
70 H A -0.0211
71 L A 0.8180
72 N A -0.0840
73 K A -1.1794
74 G A -0.5332
75 L A 0.0400
76 P A -0.2576
77 Y A -0.3764
78 E A -2.4737
79 F A 0.0000
80 D A -1.7694
81 Q A -1.4571
82 A A -0.3299
83 F A 0.7761
84 A A 0.0000
85 D A -1.4421
86 A A 0.1707
87 I A 0.6818
88 G A -0.5558
89 G A 0.0000
90 Y A 0.0000
91 P A -0.4014
92 L A 0.2842
93 N A -1.0308
94 A A -1.2935
95 R A -2.1513
96 V A 0.0000
97 M A -1.8857
98 L A 0.0000
99 D A -3.0938
100 N A -2.5728
101 G A -1.9902
102 D A -1.9153
103 I A -1.2575
104 V A 0.0000
105 R A -1.2089
106 S A 0.0000
107 T A 0.1157
108 I A 0.8840
109 A A 0.1229
110 N A -0.9249
111 N A 0.0000
112 T A -0.5815
113 V A -0.4962
114 N A -1.0745
115 P A 0.0000
116 N A -1.8961
117 S A -1.0359
118 D A -1.2679
119 M A -0.4517
120 T A -0.0789
121 G A 0.2437
122 W A 0.0000
123 V A -0.6357
124 K A -1.2461
125 V A -0.6609
126 N A -1.1578
127 S A -0.7432
128 A A -0.1817
129 S A -0.0236
130 Q A 0.2266
131 I A 1.3285
132 I A 1.5444
133 E A -0.3485
134 S A -0.6008
135 S A -0.5614
136 G A -0.2618
137 L A 0.1597
138 T A 0.2442
139 Q A -0.1167
140 Q A -0.4560
141 Q A -0.1178
142 F A 0.1127
143 N A -0.3457
144 D A -0.6814
145 V A -0.0496
146 I A 1.1887
147 T A -0.0572
148 N A -1.2076
149 K A -1.1002
150 E A -0.5491
151 I A 0.0000
152 Y A -0.6356
153 L A 0.0000
154 S A -1.4303
155 R A -1.7535
156 L A -0.7832
157 G A -1.1886
158 A A 0.0000
159 K A -2.9828
160 F A 0.0000
161 D A -2.9309
162 G A -1.8675
163 S A -1.9357
164 D A -2.3348
165 E A 0.0000
166 T A -0.6108
167 A A -0.1991
168 I A -0.3533
169 L A 0.0000
170 Q A -0.9338
171 S A -0.6296
172 A A 0.0000
173 V A 0.0000
174 D A -2.2691
175 M A -0.9753
176 A A 0.0000
177 D A -2.3244
178 E A -2.0084
179 L A -0.1594
180 T A 0.0000
181 T A -0.8859
182 I A 0.0000
183 V A 0.0000
184 F A 0.0000
185 D A -0.7447
186 K A -1.8071
187 T A -1.0841
188 G A -1.2121
189 F A 0.0000
190 K A -1.4159
191 F A 0.0000
192 S A -0.5006
193 S A -0.3369
194 V A 0.0000
195 N A -1.4974
196 Y A 0.0000
197 G A -0.9923
198 T A -0.9625
199 K A -1.8705
200 S A -1.2463
201 V A 0.0000
202 S A -1.1037
203 M A 0.0000
204 R A -0.3595
205 G A 0.0000
206 V A 1.2380
207 F A 1.5552
208 T A -0.3006
209 N A -1.6256
210 N A -1.9771
211 P A -1.9755
212 R A -3.1456
213 R A -2.7878
214 I A -0.7932
215 P A -0.4457
216 I A 0.0000
217 V A -0.0420
218 V A 0.0000
219 Y A -0.1714
220 I A 0.0000
221 T A -0.5393
222 G A -0.3559
223 A A -0.4830
224 G A 0.0000
225 I A 0.0000
226 V A -0.2030
227 G A 0.0000
228 S A -0.7751
229 G A 0.0000
230 Q A -0.7511
231 V A -0.2987
232 I A 0.0000
233 R A -1.8782
234 L A 0.0000
235 D A -0.6977
236 S A 0.0320
237 L A 0.0000
238 D A 0.0000
239 F A 0.0000
240 R A -0.5378
241 S A 0.0000
242 T A -0.3347
243 G A -1.1913
244 N A -1.9262
245 K A -2.1122
246 N A -2.6085
247 D A -2.5042
248 G A -1.9752
249 A A -1.4921
250 N A -1.9675
251 I A 0.0000
252 T A -0.6747
253 L A 0.0000
254 M A 0.0000
255 D A -1.3755
256 N A 0.0000
257 P A -0.8296
258 H A -1.2238
259 T A -1.3565
260 D A -1.9591
261 G A 0.0000
262 T A 0.0000
263 F A 0.1147
264 L A 0.0000
265 S A -1.1769
266 V A 0.0000
267 T A -0.9877
268 N A -0.9224
269 C A 0.0000
270 A A 0.0000
271 A A 0.0000
272 R A -1.0095
273 N A -1.4564
274 F A 0.0000
275 S A 0.0000
276 G A -1.3520
277 V A 0.0000
278 V A 0.0000
279 F A 0.0000
280 G A 0.0000
281 F A 0.0000
282 K A -0.9602
283 D A 0.0000
284 L A 0.0000
285 I A -0.6599
286 D A -1.7194
287 S A 0.0000
288 K A -1.6950
289 I A 0.0000
290 S A -0.9857
291 G A -1.0156
292 F A 0.0000
293 V A 0.1595
294 P A 0.0000
295 E A -0.8901
296 R A -1.4163
297 N A 0.0000
298 N A -1.5885
299 L A -0.4750
300 V A 0.0000
301 F A 0.0000
302 K A -1.0347
303 F A 0.0000
304 T A -0.3953
305 L A 0.0104
306 G A -0.4661
307 T A -0.2299
308 W A 0.5616
309 V A 1.7853
310 A A 0.3674
311 S A 0.0000
312 T A -0.5913
313 T A -1.2099
314 I A 0.0000
315 T A -1.0814
316 L A 0.0000
317 E A -1.1617
318 K A -1.3154
319 V A 0.0000
320 Y A 0.0981
321 A A 0.0000
322 Q A -0.1087
323 M A -0.1339
324 N A 0.0000
325 T A -0.9651
326 Q A -0.8611
327 V A 0.0000
328 F A 0.0000
329 D A -0.9717
330 A A 0.0000
331 D A -1.4021
332 R A -1.2729
333 C A 0.0000
334 G A -0.9689
335 N A -1.6006
336 S A 0.0000
337 T A -0.3877
338 M A 0.0000
339 L A -0.1545
340 D A -0.9982
341 C A 0.0000
342 I A 0.3414
343 Y A 0.0000
344 E A 0.1572
345 F A 0.6887
346 N A 0.0000
347 D A -1.2945
348 S A -0.6270
349 L A 0.0000
350 G A 0.0000
351 H A -0.3860
352 I A 0.0000
353 N A -1.1574
354 D A -1.5978
355 G A 0.0000
356 S A -1.1322
357 W A 0.0000
358 T A -0.1456
359 I A 0.0000
360 I A -0.2372
361 N A -0.7901
362 Y A 0.0000
363 Y A 0.7095
364 G A 0.0000
365 E A -0.0307
366 G A -0.4388
367 N A 0.0000
368 S A -0.6919
369 A A -0.3322
370 P A -0.1180
371 L A 0.0000
372 V A 0.6193
373 A A 0.0000
374 T A -0.1214
375 N A -0.6461
376 T A 0.0000
377 N A -0.6078
378 L A 0.0000
379 T A 0.0327
380 I A 0.0000
381 L A 0.0894
382 R A -1.7298
383 Q A -0.2106
384 Y A 0.9601
385 V A 0.8793
386 L A 0.6447
387 R A -1.3679
388 G A -0.9542
389 A A -0.3071
390 N A -0.8209
391 D A 0.0000
392 G A 0.0000
393 F A 0.7016
394 L A 1.0489
395 N A 0.3375
396 T A 0.3734
397 F A 0.1703
398 T A 0.0536
399 T A -0.2309
400 T A -0.3294
401 D A -0.6344
402 P A -0.0965
403 Y A 0.7316
404 R A -0.2331
405 I A 0.5747
406 G A 0.4282
407 S A 0.1007
408 T A 0.8326
409 L A 0.8979
410 I A 0.6504
411 S A -0.9236
412 G A -1.6162
413 R A -2.4691
414 E A -1.5096
415 I A 1.2298
416 S A 1.1349
417 T A 1.2082
418 F A 1.3727
419 K A 0.4610
420 F A 1.9195
421 V A 1.2450
422 K A -1.2215
423 E A -1.9913
424 Y A -0.7841
425 E A -1.8781
426 T A -1.0663
427 Y A -1.1083
428 R A -1.8526
429 Q A -2.0463
430 I A 0.0000
431 N A -1.0720
432 P A 0.0000
433 S A 0.2692
434 F A 1.4290
435 G A 0.2017
436 S A -0.5343
437 D A -1.2838
438 T A -0.9936
439 W A 0.0000
440 T A 0.0000
441 K A 0.0000
442 I A 0.0000
443 G A 0.0000
444 N A 0.0000
445 M A 0.0000
446 R A -1.6536
447 L A -1.6154
448 E A -2.6965
449 T A -1.7936
450 A A -1.0790
451 G A 0.0000
452 S A -0.3294
453 C A 0.0000
454 I A 0.4252
455 I A 0.0000
456 T A 0.0000
457 I A 0.0000
458 I A 0.2509
459 G A -0.2543
460 A A -0.4182
461 N A -0.4857
462 G A 0.4728
463 Y A 0.9941
464 G A 0.0085
465 T A -0.2346
466 T A -0.4440
467 T A -0.5472
468 G A -0.7375
469 A A -0.5501
470 A A -0.7597
471 T A -1.1390
472 E A -1.5222
473 G A -1.2945
474 T A -0.6960
475 S A 0.0000
476 R A -0.4808
477 S A 0.0000
478 V A 0.0000
479 I A 0.0000
480 I A 0.4674
481 C A 0.0000
482 H A -0.5844
483 K A -1.7497
484 R A -1.9835
485 S A -1.0226
486 A A -0.9762
487 G A -1.2690
488 N A -1.6068
489 G A -1.1994
490 I A -0.3689
491 P A 0.0000
492 P A -1.0529
493 I A 0.0000
494 A A -0.3947
495 A A 0.0000
496 T A 0.1222
497 W A 0.0000
498 H A -0.1056
499 T A 0.2473
500 V A 1.0409
501 G A -0.4911
502 N A -1.5681
503 A A -1.2361
504 P A -0.7171
505 P A 0.0000
506 I A 0.0000
507 S A -0.5641
508 D A -0.3004
509 V A 0.0000
510 R A 0.0000
511 I A 0.0000
512 V A -0.1543
513 D A -0.5760
514 T A -0.7721
515 Q A -1.3347
516 T A -0.8003
517 S A -0.5887
518 A A -0.6399
519 G A -0.5868
520 L A 0.0000
521 E A -0.4585
522 V A 0.0000
523 Y A -0.0959
524 V A 0.0000
525 L A -0.5341
526 Q A 0.0000
527 K A -0.5084
528 A A 0.0907
529 Y A 1.1108
530 G A 0.0000
531 Y A -0.0331
532 M A 0.0000
533 G A -1.0212
534 V A 0.0000
535 A A -0.6571
536 V A -0.4467
537 D A -0.6683
538 V A 0.4049
539 F A 0.5088
540 K A -1.6037
541 A A -1.5666
542 E A -2.1530
543 L A -1.1016
544 F A -0.7894
545 K A -1.5497
546 Y A -0.8578
547 D A -1.0725
548 I A -0.7985
549 K A -1.2834
550 T A -0.9604
551 S A -1.0810
552 Q A -0.9579
553 P A -1.0496
554 K A -1.7228
555 P A 0.0000
556 T A -0.8320
557 G A -0.4717
558 G A -0.6974
559 G A -0.7237
560 S A -0.8807
561 G A 0.0000
562 D A -1.2557
563 V A 0.6461
564 N A -0.2229
565 T A -0.5103
566 P A -0.8005
567 T A -0.6146
568 M A 0.0000
569 Y A 0.3894
570 I A 0.3639
571 V A 0.0000
572 P A -0.3318
573 Q A -0.6535
574 Y A -0.3034
575 V A 0.5105
576 K A 0.5862
577 I A 2.2158
578 S A 1.0456
579 A A 0.2468
580 G A -0.5149
581 T A -0.4018
582 A A 0.6555
583 Y A 1.7103
584 V A 2.6860
585 G A 1.0314
586 S A -0.2474
587 D A -1.2805
588 G A -1.1132
589 T A -1.1073
590 N A -1.4426
591 P A -0.4218
592 L A 1.0098
593 L A 2.1062
594 G A 0.7977
595 G A 0.0135
596 S A -0.4424
597 T A -0.2836
598 A A 0.4639
599 T A 0.3789
600 T A 1.0036
601 I A 2.1781
602 G A 1.0424
603 A A 0.5469
604 A A 0.2718
605 G A -0.3628
606 S A 0.0571
607 A A 0.0397
608 A A 0.6225
609 A A 0.8615
610 L A 1.1709
611 P A -0.0538
612 A A -0.3024
613 N A -0.6495
614 P A 0.7374
615 L A 1.5186
616 G A 1.4486
617 Y A 2.1859
618 I A 2.0269
619 V A 1.7825
620 V A 1.0383
621 S A -0.1090
622 I A 0.0641
623 N A -1.1233
624 G A -0.9541
625 T A -0.5929
626 P A -0.7176
627 R A -1.4488
628 K A -0.6021
629 I A 0.7650
630 P A 1.2275
631 Y A 2.1633
632 Y A 1.4243
633 N A 0.5337
634 I A 1.6514
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Laboratory of Theory of Biopolymers 2018