Project name: fold_1_19_ba_p_v2_1_Repair

Status: done

Started: 2026-07-29 17:33:05
Settings
Chain sequence(s) A: MTSNRKNENEIINAVSNHSAQMDLLPDARIEDSLCIAEGNNIDPFVSASTVQTGINIAGRILGVLGVPFAGQLASFYSFLVGELWPRGRDQWEIFLEHVEQLINQQITENARNTALARLQGLGDSFRAYQQSLEDWLENRDDARTRSVLYTQYIALELDFLNAMPLFAIRNQEVPLLMVYAQAANLHLLLLRDASLFGSEFGLTSQEIQRYYERQVERTRDYSDYCVEWYNTGLNSLRGTNAASWVRYNQFRRGLTLGVLGLVALFPSYDTRTYPINTSAQLTREVYTDAIGATGVNMASMNWYNNNAPSFSAIEAAAIRSPHLLDFLEQLTIFSASSRWSNTRHMTYWRGHTIQSRPIGGGLNTSTHGATNTSINPVTLRFASRDVYRTESYAGVLLWGIYLEPIHGVPTVRFNFTNPQNISDRGTANYSQPYESPGLQLKDSETELPPETTERPNYESYSHRLSHIGIILQSRVNVPVYSWTHRSADRTNTIVPDKIVQIPAVKTNLVGANIIKGPGHTGGDLLKLEYERFLSLRIKLIASMTFRIRIRYASNISGQMMINIGYQNPTYFNIIPTTSRDYTELKFEDFQLVDTSYIYSGGPSISSNTLWLDNFSNGPVIIDKIEFIPLGITLNQAQGYDTYDQNANGMYHQNYSNSGYNYNQEYNTYYQSYNN
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                                          (00:02:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:44)
Show buried residues

Minimal score value
-4.6515
Maximal score value
3.0033
Average score
-0.5774
Total score value
-389.7387

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 0.9689
2 T A -0.1773
3 S A -1.4072
4 N A -3.1756
5 R A -4.2644
6 K A -4.6515
7 N A -4.1671
8 E A -3.6884
9 N A -3.1467
10 E A -2.3240
11 I A 0.9308
12 I A 1.5110
13 N A -0.1034
14 A A 0.8154
15 V A 1.5980
16 S A -0.2394
17 N A -1.5891
18 H A -1.6843
19 S A -1.1743
20 A A -0.9647
21 Q A -1.1119
22 M A 0.1283
23 D A -0.4832
24 L A 1.2465
25 L A 1.3901
26 P A -0.4254
27 D A -1.5177
28 A A -1.2502
29 R A -2.1132
30 I A -0.2776
31 E A -2.1096
32 D A -2.1982
33 S A -0.4961
34 L A 1.0715
35 C A 1.3046
36 I A 0.8329
37 A A -0.4953
38 E A -2.2473
39 G A -1.8971
40 N A -2.0138
41 N A -1.4583
42 I A 0.6347
43 D A -0.1036
44 P A -0.0685
45 F A -0.1989
46 V A 0.3840
47 S A 0.0234
48 A A 0.1179
49 S A -0.1657
50 T A 0.0000
51 V A 0.0000
52 Q A -0.5493
53 T A 0.0000
54 G A 0.0000
55 I A 0.0000
56 N A -0.8659
57 I A 0.0000
58 A A 0.0000
59 G A -0.9390
60 R A -1.2229
61 I A 0.0000
62 L A -0.3968
63 G A -0.8165
64 V A 0.0000
65 L A 0.0000
66 G A 0.0000
67 V A 0.4036
68 P A 0.0000
69 F A 1.1260
70 A A 0.0000
71 G A -0.4354
72 Q A -0.3664
73 L A 0.0000
74 A A -0.6897
75 S A -0.5800
76 F A 0.0000
77 Y A 0.0000
78 S A -0.6200
79 F A -0.1548
80 L A 0.0000
81 V A 0.0000
82 G A -0.8437
83 E A -0.7369
84 L A 0.0000
85 W A 0.0000
86 P A -1.8027
87 R A -2.6918
88 G A -2.3791
89 R A -2.6993
90 D A -1.8678
91 Q A -1.2831
92 W A 0.0000
93 E A -1.2025
94 I A -0.9250
95 F A 0.0000
96 L A 0.0000
97 E A -2.3307
98 H A 0.0000
99 V A 0.0000
100 E A 0.0000
101 Q A -1.7821
102 L A 0.0000
103 I A 0.0000
104 N A -2.4495
105 Q A -2.6529
106 Q A -2.7244
107 I A 0.0000
108 T A -2.1720
109 E A -3.0759
110 N A -2.6816
111 A A 0.0000
112 R A -2.1652
113 N A -2.4859
114 T A -1.5661
115 A A 0.0000
116 L A -1.1605
117 A A -1.3932
118 R A -2.2642
119 L A 0.0000
120 Q A -2.1581
121 G A -2.1328
122 L A 0.0000
123 G A 0.0000
124 D A -2.5608
125 S A -1.6951
126 F A 0.0000
127 R A -2.0385
128 A A -1.2839
129 Y A 0.0000
130 Q A -1.7185
131 Q A -2.1239
132 S A 0.0000
133 L A 0.0000
134 E A -2.5321
135 D A -2.5858
136 W A 0.0000
137 L A -2.1856
138 E A -3.1026
139 N A -3.2144
140 R A -2.8697
141 D A -3.0747
142 D A -2.7710
143 A A -1.8388
144 R A -2.2292
145 T A 0.0000
146 R A -1.7119
147 S A -0.5192
148 V A 0.4767
149 L A 0.0000
150 Y A 0.2628
151 T A 0.4502
152 Q A 0.4463
153 Y A 0.0000
154 I A 0.5969
155 A A 0.1942
156 L A 0.0000
157 E A 0.0000
158 L A 0.1681
159 D A -1.3585
160 F A 0.0000
161 L A -0.4498
162 N A -1.5344
163 A A 0.0000
164 M A 0.0000
165 P A -0.4343
166 L A -0.3208
167 F A 0.0000
168 A A -0.3190
169 I A -0.6293
170 R A -2.1715
171 N A -1.9993
172 Q A 0.0000
173 E A 0.0000
174 V A -0.5369
175 P A 0.0000
176 L A 0.0000
177 L A 0.0000
178 M A 0.0000
179 V A 0.0000
180 Y A 0.0000
181 A A 0.0000
182 Q A 0.0000
183 A A 0.0000
184 A A 0.0000
185 N A 0.0000
186 L A 0.0000
187 H A 0.0000
188 L A 0.0000
189 L A 0.0000
190 L A 0.0000
191 L A 0.0000
192 R A 0.0000
193 D A 0.0000
194 A A 0.0000
195 S A -0.2148
196 L A 0.1351
197 F A 0.0000
198 G A 0.0000
199 S A -0.5604
200 E A -1.0489
201 F A 0.0000
202 G A -0.7690
203 L A 0.0000
204 T A -1.0439
205 S A -1.2377
206 Q A -1.8909
207 E A -1.6794
208 I A -1.1393
209 Q A -1.6261
210 R A -2.1536
211 Y A 0.0000
212 Y A -1.1887
213 E A -1.5006
214 R A -1.5194
215 Q A 0.0000
216 V A -0.6360
217 E A -2.4434
218 R A -1.7380
219 T A 0.0000
220 R A -2.0475
221 D A -1.9307
222 Y A 0.0000
223 S A 0.0000
224 D A -1.4759
225 Y A -0.7635
226 C A 0.0000
227 V A -0.9229
228 E A -1.9194
229 W A -0.8911
230 Y A 0.0000
231 N A -1.4699
232 T A -1.0723
233 G A 0.0000
234 L A -1.3347
235 N A -1.9938
236 S A -1.3483
237 L A -1.5092
238 R A -2.5513
239 G A -1.7270
240 T A -1.2180
241 N A -1.9426
242 A A 0.0000
243 A A -0.7756
244 S A -1.0733
245 W A 0.0000
246 V A 0.0000
247 R A -1.0356
248 Y A 0.0000
249 N A 0.0000
250 Q A 0.0000
251 F A 0.0000
252 R A -0.3503
253 R A 0.0000
254 G A 0.0000
255 L A 0.0000
256 T A 0.0000
257 L A 0.0000
258 G A 0.0000
259 V A 0.0000
260 L A 0.0000
261 G A 0.0000
262 L A 0.0000
263 V A 0.0000
264 A A 0.0000
265 L A 0.0000
266 F A 0.0000
267 P A -0.0035
268 S A 0.0000
269 Y A 0.0000
270 D A -0.4034
271 T A -0.6845
272 R A -1.5693
273 T A -0.7115
274 Y A 0.0000
275 P A 0.0000
276 I A 0.0000
277 N A -0.4404
278 T A 0.0000
279 S A -0.2715
280 A A 0.0000
281 Q A 0.0000
282 L A 0.0000
283 T A 0.0000
284 R A -0.7485
285 E A -0.6826
286 V A 0.0000
287 Y A 0.0000
288 T A 0.0000
289 D A -0.2685
290 A A 0.0000
291 I A 0.0000
292 G A 0.0000
293 A A 0.0000
294 T A 0.0000
295 G A -0.5542
296 V A -0.4751
297 N A -0.9015
298 M A -0.0663
299 A A -0.3768
300 S A -0.7686
301 M A -0.3481
302 N A 0.0000
303 W A 0.0000
304 Y A -0.9306
305 N A -1.7431
306 N A 0.0000
307 N A -2.0199
308 A A -1.3418
309 P A -0.9459
310 S A -0.9399
311 F A 0.0000
312 S A -0.7896
313 A A -0.3161
314 I A 0.0000
315 E A -0.3040
316 A A -0.1242
317 A A -0.0461
318 A A 0.0000
319 I A -0.0489
320 R A -0.6208
321 S A -0.7016
322 P A -1.2683
323 H A -1.3762
324 L A -0.5769
325 L A 0.0000
326 D A 0.0000
327 F A 0.0000
328 L A 0.0000
329 E A -1.3871
330 Q A -1.4141
331 L A 0.0000
332 T A -0.2560
333 I A 0.0000
334 F A -0.2944
335 S A 0.0000
336 A A -0.2826
337 S A -0.6910
338 S A -0.8656
339 R A -2.0119
340 W A -0.2924
341 S A -1.2792
342 N A -1.8831
343 T A -1.4021
344 R A -1.4470
345 H A -1.5221
346 M A 0.0000
347 T A 0.0000
348 Y A 0.0000
349 W A 0.0000
350 R A -0.5755
351 G A 0.0000
352 H A 0.0000
353 T A -0.2616
354 I A 0.0000
355 Q A -1.1029
356 S A 0.0000
357 R A -1.0398
358 P A 0.0000
359 I A -0.8354
360 G A -1.1189
361 G A -0.9161
362 G A -0.7784
363 L A -0.5249
364 N A -1.3822
365 T A -0.8742
366 S A -0.5270
367 T A -0.3195
368 H A -0.3941
369 G A -0.5753
370 A A -0.3893
371 T A -0.4318
372 N A -0.7536
373 T A -0.5956
374 S A -0.5195
375 I A -0.4358
376 N A -1.1246
377 P A -0.4452
378 V A -0.0424
379 T A -0.5754
380 L A 0.0000
381 R A -2.1945
382 F A 0.0000
383 A A -1.0738
384 S A -1.1909
385 R A -1.4324
386 D A 0.0000
387 V A 0.0000
388 Y A -0.3532
389 R A -0.7417
390 T A 0.0000
391 E A -0.6850
392 S A 0.0000
393 Y A 0.6563
394 A A 0.0000
395 G A 0.0000
396 V A 0.0000
397 L A 0.0000
398 L A 0.7982
399 W A 1.0584
400 G A 0.0000
401 I A 3.0033
402 Y A 2.5969
403 L A 2.1122
404 E A 0.4834
405 P A 0.0000
406 I A 0.0000
407 H A 0.0000
408 G A 0.0000
409 V A 0.0000
410 P A 0.0000
411 T A -0.2774
412 V A 0.0000
413 R A -1.7500
414 F A 0.0000
415 N A -1.1288
416 F A 0.0000
417 T A 0.0000
418 N A -1.2567
419 P A -1.2849
420 Q A -1.6385
421 N A -1.3896
422 I A 0.0371
423 S A -0.6059
424 D A -1.3562
425 R A -1.7918
426 G A -1.2062
427 T A -1.1251
428 A A -1.3960
429 N A -1.5359
430 Y A 0.0000
431 S A -0.6067
432 Q A -0.2664
433 P A -0.3283
434 Y A -0.6173
435 E A -1.5361
436 S A -0.8450
437 P A -0.0236
438 G A 0.6092
439 L A 0.9924
440 Q A 0.6042
441 L A 1.0445
442 K A 0.1968
443 D A -0.3789
444 S A 0.0000
445 E A -0.5644
446 T A -0.1070
447 E A 0.0000
448 L A 0.0000
449 P A 0.0000
450 P A -1.1602
451 E A -1.7731
452 T A -1.7157
453 T A -1.6783
454 E A -2.7602
455 R A -2.6546
456 P A -1.4611
457 N A -1.2864
458 Y A -0.6635
459 E A -1.0932
460 S A 0.0000
461 Y A 0.0000
462 S A 0.0000
463 H A 0.0000
464 R A 0.0000
465 L A 0.0000
466 S A 0.0000
467 H A 0.0000
468 I A 0.0000
469 G A 0.0000
470 I A 0.0000
471 I A 0.0000
472 L A -0.2706
473 Q A -1.0191
474 S A -0.8705
475 R A -1.0015
476 V A 0.0000
477 N A 0.0000
478 V A 0.0000
479 P A 0.0000
480 V A 0.0000
481 Y A 0.0000
482 S A 0.0000
483 W A 0.0000
484 T A 0.0000
485 H A 0.0000
486 R A -0.8645
487 S A -0.4937
488 A A 0.0000
489 D A -0.7460
490 R A -0.8764
491 T A -0.7995
492 N A 0.0000
493 T A -0.1832
494 I A 0.0000
495 V A -0.0466
496 P A -0.5854
497 D A -1.9219
498 K A -1.3622
499 I A 0.0000
500 V A 0.0000
501 Q A 0.0000
502 I A 0.0000
503 P A 0.0000
504 A A 0.0000
505 V A 0.0000
506 K A 0.0000
507 T A 0.0000
508 N A -0.4881
509 L A 0.3098
510 V A 0.6263
511 G A -0.7549
512 A A -0.9371
513 N A -1.6599
514 I A -1.0776
515 I A -1.0194
516 K A -1.6053
517 G A -1.0385
518 P A -1.1466
519 G A -0.7980
520 H A 0.0000
521 T A 0.0000
522 G A -0.3282
523 G A -0.7490
524 D A -1.2152
525 L A 0.0000
526 L A 0.0000
527 K A -1.2580
528 L A 0.0000
529 E A -2.0819
530 Y A -1.1721
531 E A -2.1614
532 R A -1.4998
533 F A -0.2259
534 L A 0.0000
535 S A 0.0000
536 L A 0.0000
537 R A -2.0529
538 I A 0.0000
539 K A -0.5687
540 L A 0.0000
541 I A 1.4334
542 A A 0.5842
543 S A 0.1223
544 M A 0.0000
545 T A 0.0827
546 F A 0.0000
547 R A -0.0946
548 I A 0.0000
549 R A -0.5943
550 I A 0.0000
551 R A 0.0000
552 Y A 0.0000
553 A A 0.0000
554 S A 0.0000
555 N A -0.9504
556 I A -0.0654
557 S A -0.0514
558 G A -0.5537
559 Q A -0.7786
560 M A 0.0000
561 M A 0.3904
562 I A 0.0000
563 N A 0.0000
564 I A 0.0000
565 G A -0.1150
566 Y A 0.3742
567 Q A -1.2601
568 N A -1.3585
569 P A -0.4998
570 T A 0.1972
571 Y A 0.7327
572 F A 0.0000
573 N A -0.9253
574 I A 0.0000
575 I A 1.2855
576 P A 0.3524
577 T A -0.3714
578 T A -1.1944
579 S A -1.2176
580 R A -2.2875
581 D A -2.7001
582 Y A 0.0000
583 T A -1.6220
584 E A -2.1987
585 L A 0.0000
586 K A -2.1069
587 F A -1.5657
588 E A -2.6325
589 D A 0.0000
590 F A 0.0000
591 Q A -0.7228
592 L A -0.0823
593 V A -0.2931
594 D A -1.2178
595 T A 0.0000
596 S A -0.1415
597 Y A 0.0000
598 I A 0.8583
599 Y A 0.0000
600 S A -0.0271
601 G A 0.0722
602 G A 0.0000
603 P A 0.2432
604 S A 0.1905
605 I A 0.5968
606 S A 0.0422
607 S A -0.1817
608 N A 0.0000
609 T A 0.0000
610 L A 0.0000
611 W A 0.1444
612 L A 0.0000
613 D A -0.4617
614 N A 0.0000
615 F A -0.5569
616 S A 0.0000
617 N A -1.4382
618 G A -0.9606
619 P A -1.2369
620 V A 0.0000
621 I A 0.0000
622 I A 0.0000
623 D A 0.0000
624 K A -0.1289
625 I A 0.0000
626 E A 0.0000
627 F A 0.0000
628 I A 0.0000
629 P A 0.0000
630 L A -0.1092
631 G A -0.4199
632 I A -0.3349
633 T A -0.5953
634 L A -1.2037
635 N A -1.6675
636 Q A -2.0670
637 A A -0.8894
638 Q A -0.9143
639 G A -1.2693
640 Y A -0.9033
641 D A -2.0208
642 T A -1.5490
643 Y A -1.2886
644 D A -2.7300
645 Q A -2.5817
646 N A -2.6537
647 A A -2.0479
648 N A -2.0489
649 G A -0.9764
650 M A 0.5881
651 Y A 0.3837
652 H A -1.3609
653 Q A -1.5560
654 N A -1.5516
655 Y A -0.2418
656 S A -0.8230
657 N A -1.2516
658 S A -0.7218
659 G A -0.4356
660 Y A 0.4473
661 N A -0.7121
662 Y A -0.1491
663 N A -1.7910
664 Q A -2.4581
665 E A -2.0469
666 Y A -0.2154
667 N A -1.2908
668 T A -0.3796
669 Y A 1.1031
670 Y A 0.7092
671 Q A -0.8976
672 S A -0.2907
673 Y A 0.2479
674 N A -1.5100
675 N A -1.7646
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Laboratory of Theory of Biopolymers 2018