Project name: RC54-TPA

Status: done

Started: 2026-04-17 07:36:01
Settings
Chain sequence(s) A: MDAMKRGLCCVLLLCGAVFVSPSQEIHARPGPQNFPPQNMFEFPPHLSPPLLPPGAQEEPQVEPLDFSLPKQQGELLERAVFAGSDDPFATPLSMSEMDRRNDAHSGQNHLKEMAISVLEARACAAAGQILPQAPSGPSYATYLQPAQAQMLTPMSYAEKSDEITKDEWMEKLGAGKGKYYAVNFSMRDGIDDESYGQYRGADKLCRKASSVKLVKTSPELSEDSNLQARLTSYETLKKSLSKIREESHSFIHAAMGMAVTWCAAIMTKGQYSLRTAAYVNAIEKIFKVYNEAGVTFTFEGSLAKNLSLNFQAVKENLYYEVGDPRAAYFRQAENDMYIRMALLATVLLRSQMVMKMREYFCNLHGFVDIETPDLLAFERKLDQTVMRKRLDIQEALKIKREKCWKDATYPESFHTLESVPATGRSSQVYFTINVNLDLSEAAVVTFSKPLRRNNSYTSYIMAICGMPLDSFRTTCLAVGGLDVKFQEAALRAAPDILIYEFDYHLYGQNITMIMTSVSGHLLPDSFSIPYLTALDDLLGTALLALSFYATILEMQAMMTLDPQDILLAGNMMSWIHCWKYLSVQSQLFRGSSLLFRRYDNKGITYLFDLYYESDEFTVDAARAQAAKNKGNKYFQAGKYEQAIQCYTQPMLPIGLSDIPDEAMVKLYCPKCMHRGAIYGSSWKYFTFSGYLLYQDVIQTSKYYMRDVIAIESAWLLELAPPRGVDLYLRILMPIDSELVDRDVVHQIEQDALCPQDTYCDLKSRAEVNGAALASAILSDPESYIKKLKELRSMLMDYKDDDDK
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                                          (00:22:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:23:09)
Show buried residues

Minimal score value
-4.8616
Maximal score value
4.525
Average score
-0.414
Total score value
-332.8693

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 -0.0954
2 D A -1.9299
3 A A -1.0346
4 M A -0.2851
5 K A -1.7874
6 R A -1.7294
7 G A 0.0113
8 L A 1.4696
9 C A 2.1026
10 C A 2.7255
11 V A 3.8340
12 L A 4.1061
13 L A 4.3513
14 L A 4.5250
15 C A 3.9428
16 G A 3.3618
17 A A 3.3938
18 V A 3.8239
19 F A 3.7752
20 V A 3.0131
21 S A 1.1111
22 P A -0.5135
23 S A -0.9547
24 Q A -1.8412
25 E A -1.7898
26 I A 0.0611
27 H A -1.1280
28 A A -1.0816
29 R A -2.0891
30 P A -1.6758
31 G A -1.4478
32 P A -1.6165
33 Q A -1.6608
34 N A -1.0308
35 F A 0.8700
36 P A 0.1307
37 P A -0.7361
38 Q A -1.7931
39 N A -0.9627
40 M A 0.8090
41 F A 1.7009
42 E A 0.2208
43 F A 1.2549
44 P A -0.0410
45 P A -0.0958
46 H A -0.4318
47 L A 0.8133
48 S A 0.2779
49 P A 0.1808
50 P A 0.8069
51 L A 2.0094
52 L A 2.0637
53 P A 0.6429
54 P A -0.2471
55 G A -0.8711
56 A A -1.2979
57 Q A -2.5590
58 E A -3.4677
59 E A -3.1669
60 P A -1.9228
61 Q A -1.5579
62 V A 0.2051
63 E A -1.2353
64 P A -0.3367
65 L A 0.7930
66 D A -0.2584
67 F A 1.6818
68 S A 0.9638
69 L A 1.0597
70 P A -0.4316
71 K A -2.3050
72 Q A -2.6200
73 Q A -2.5847
74 G A -1.6890
75 E A -1.3109
76 L A 0.4712
77 L A 0.3699
78 E A -1.6277
79 R A -1.3469
80 A A 0.1986
81 V A 1.9862
82 F A 2.8597
83 A A 1.1386
84 G A -0.2045
85 S A -1.2575
86 D A -2.7096
87 D A -2.2274
88 P A -0.5643
89 F A 0.9628
90 A A 0.1217
91 T A 0.4849
92 P A 0.8096
93 L A 1.3385
94 S A 0.4463
95 M A 0.3718
96 S A -0.9287
97 E A -2.1600
98 M A -1.5453
99 D A -3.4452
100 R A -4.2754
101 R A -4.4156
102 N A -3.9080
103 D A -3.3936
104 A A -2.6168
105 H A -1.9754
106 S A -1.8964
107 G A -2.3301
108 Q A -2.6435
109 N A -3.0279
110 H A -2.6500
111 L A -1.5858
112 K A -2.3647
113 E A -2.2685
114 M A -0.5163
115 A A 0.0573
116 I A 0.2789
117 S A -0.3328
118 V A 0.1899
119 L A 0.3424
120 E A -1.1272
121 A A -0.5868
122 R A -1.6616
123 A A -1.1698
124 C A -0.4006
125 A A -0.4485
126 A A -0.8651
127 A A -0.4391
128 G A -0.4891
129 Q A 0.0115
130 I A 1.9070
131 L A 1.5735
132 P A 0.2299
133 Q A -0.7419
134 A A -0.6088
135 P A -0.8237
136 S A -0.7917
137 G A -0.6477
138 P A -0.3627
139 S A 0.3219
140 Y A 1.5621
141 A A 0.9829
142 T A 0.9111
143 Y A 1.6371
144 L A 0.6806
145 Q A -0.9169
146 P A -0.9582
147 A A -0.8837
148 Q A -0.9627
149 A A -0.4183
150 Q A -0.5444
151 M A 0.9698
152 L A 1.6104
153 T A 0.8307
154 P A 0.9036
155 M A 1.3466
156 S A 0.6417
157 Y A 0.7308
158 A A -0.5297
159 E A -2.6216
160 K A -3.2448
161 S A -2.6209
162 D A -2.8999
163 E A -2.3185
164 I A -0.2844
165 T A -1.4023
166 K A -2.6623
167 D A -3.1783
168 E A -2.7910
169 W A -1.7188
170 M A -2.1437
171 E A -3.3437
172 K A -2.6704
173 L A -0.9016
174 G A -0.9874
175 A A -1.4490
176 G A -1.6019
177 K A -2.1327
178 G A -1.5611
179 K A -1.4771
180 Y A 0.5736
181 Y A 2.1095
182 A A 1.7677
183 V A 1.8885
184 N A 0.1758
185 F A 0.2081
186 S A -0.4817
187 M A -0.1521
188 R A -2.0095
189 D A -2.3242
190 G A -1.2678
191 I A -0.3266
192 D A -2.1068
193 D A -2.1037
194 E A -2.5444
195 S A -1.4060
196 Y A -0.2821
197 G A -0.9746
198 Q A -1.2321
199 Y A -0.4625
200 R A -2.3177
201 G A -1.3700
202 A A -1.2476
203 D A -2.6541
204 K A -2.7756
205 L A -0.7142
206 C A -0.9370
207 R A -2.5474
208 K A -2.0506
209 A A -0.7823
210 S A -0.9062
211 S A -0.6128
212 V A 0.9605
213 K A 0.0047
214 L A 1.5613
215 V A 1.4058
216 K A -0.7438
217 T A -0.3144
218 S A -0.7700
219 P A -1.0879
220 E A -1.7705
221 L A -0.3798
222 S A -1.4645
223 E A -2.7528
224 D A -2.7383
225 S A -2.3628
226 N A -2.6645
227 L A -1.9244
228 Q A -2.3940
229 A A -1.7449
230 R A -2.2524
231 L A -0.9458
232 T A -1.1109
233 S A -0.9071
234 Y A -0.4378
235 E A -1.9016
236 T A -1.1192
237 L A -0.2782
238 K A -1.8753
239 K A -2.7249
240 S A -1.6238
241 L A -1.7253
242 S A -2.6767
243 K A -3.6364
244 I A -2.6101
245 R A -3.8204
246 E A -4.1838
247 E A -3.4338
248 S A -2.1339
249 H A -2.1347
250 S A -1.2343
251 F A 0.1413
252 I A 1.0280
253 H A 0.4169
254 A A 0.7518
255 A A 1.1354
256 M A 1.0587
257 G A 1.0756
258 M A 1.4601
259 A A 1.4019
260 V A 1.4467
261 T A 1.5861
262 W A 2.2392
263 C A 1.8958
264 A A 1.2752
265 A A 1.1847
266 I A 2.0021
267 M A 0.7136
268 T A -0.1472
269 K A -1.2908
270 G A -1.0166
271 Q A -1.1022
272 Y A 0.3823
273 S A 0.4205
274 L A 0.9929
275 R A -0.1709
276 T A 0.1504
277 A A 0.4832
278 A A -0.3407
279 Y A 0.0950
280 V A -0.1408
281 N A -0.9380
282 A A -0.5039
283 I A 0.0740
284 E A -1.2197
285 K A -1.4122
286 I A 0.6700
287 F A -0.0404
288 K A -1.5883
289 V A 0.4874
290 Y A 0.2594
291 N A -1.5828
292 E A -1.8260
293 A A -0.7799
294 G A -1.0289
295 V A -0.2733
296 T A -0.0734
297 F A 0.3511
298 T A 0.1007
299 F A -0.0914
300 E A -1.5908
301 G A -1.2448
302 S A -0.8809
303 L A -0.1454
304 A A -0.6836
305 K A -1.8984
306 N A -1.3299
307 L A -0.3473
308 S A -0.4270
309 L A 0.0169
310 N A -1.1124
311 F A -0.5847
312 Q A -1.8083
313 A A -1.4550
314 V A -1.1961
315 K A -2.4762
316 E A -2.5755
317 N A -1.4296
318 L A 0.7056
319 Y A 1.4410
320 Y A 1.6409
321 E A -0.0570
322 V A 0.8593
323 G A -0.6911
324 D A -1.5992
325 P A -0.9206
326 R A -1.7568
327 A A -0.6930
328 A A -0.5538
329 Y A 0.2170
330 F A 0.3651
331 R A -2.1212
332 Q A -2.0839
333 A A -1.2848
334 E A -2.1507
335 N A -2.0540
336 D A -2.2035
337 M A -0.9067
338 Y A 0.1378
339 I A 0.9344
340 R A -0.3887
341 M A 1.1945
342 A A 1.5743
343 L A 2.4917
344 L A 2.2610
345 A A 1.8495
346 T A 1.5895
347 V A 2.5211
348 L A 2.0117
349 L A 1.7042
350 R A -0.3327
351 S A 0.0068
352 Q A -0.6463
353 M A -0.5241
354 V A -0.5775
355 M A -1.0979
356 K A -2.1649
357 M A -0.9423
358 R A -1.9894
359 E A -1.9401
360 Y A -0.1090
361 F A 0.5376
362 C A 0.2349
363 N A -0.2218
364 L A 1.0230
365 H A 0.7294
366 G A 0.6973
367 F A 2.4133
368 V A 1.8531
369 D A -0.0112
370 I A 0.6974
371 E A -1.5169
372 T A -0.7375
373 P A -0.8103
374 D A -1.3975
375 L A -0.3331
376 L A 0.2120
377 A A -0.5007
378 F A 0.0900
379 E A -1.7755
380 R A -3.0399
381 K A -2.4830
382 L A -1.5143
383 D A -3.3337
384 Q A -3.4819
385 T A -2.6145
386 V A -2.2262
387 M A -2.0142
388 R A -3.2771
389 K A -3.7539
390 R A -2.9753
391 L A -1.7402
392 D A -3.1790
393 I A -1.6134
394 Q A -2.3413
395 E A -2.7471
396 A A -1.4844
397 L A -1.5060
398 K A -2.5876
399 I A -0.8277
400 K A -2.6055
401 R A -2.7486
402 E A -2.9133
403 K A -3.2037
404 C A -1.7666
405 W A -1.0798
406 K A -3.0345
407 D A -2.4647
408 A A -0.6612
409 T A -0.2051
410 Y A 0.6310
411 P A -0.3698
412 E A -1.3575
413 S A -0.3086
414 F A 1.0035
415 H A -0.1155
416 T A 0.1512
417 L A 0.7709
418 E A -0.9117
419 S A 0.0442
420 V A 1.3254
421 P A 0.3032
422 A A -0.0517
423 T A -0.5450
424 G A -1.4969
425 R A -2.3694
426 S A -1.4476
427 S A -0.8108
428 Q A -0.1567
429 V A 2.2121
430 Y A 2.9863
431 F A 3.2188
432 T A 2.2234
433 I A 2.3052
434 N A 0.6025
435 V A 1.2567
436 N A -0.0308
437 L A 0.7866
438 D A -0.4555
439 L A 0.4472
440 S A -0.6003
441 E A -1.5244
442 A A -0.1017
443 A A 0.9661
444 V A 2.8553
445 V A 3.0685
446 T A 2.1242
447 F A 1.9893
448 S A -0.0013
449 K A -1.3057
450 P A -1.0208
451 L A -0.5240
452 R A -2.6886
453 R A -3.3460
454 N A -2.9681
455 N A -2.4013
456 S A -0.6046
457 Y A 1.2294
458 T A 0.7887
459 S A 1.0156
460 Y A 2.3724
461 I A 1.9863
462 M A 1.6850
463 A A 1.6483
464 I A 2.5453
465 C A 1.3761
466 G A 0.5780
467 M A 0.2032
468 P A -0.3987
469 L A -0.3391
470 D A -1.7100
471 S A -1.1716
472 F A -0.9797
473 R A -1.5623
474 T A -0.2314
475 T A 0.5330
476 C A 1.6960
477 L A 2.1587
478 A A 1.1109
479 V A 1.3393
480 G A 0.1020
481 G A -0.2419
482 L A 0.0394
483 D A -1.0273
484 V A 0.2100
485 K A -1.1273
486 F A 0.0397
487 Q A -0.1516
488 E A -1.3779
489 A A -0.6297
490 A A -0.2521
491 L A 0.1379
492 R A -1.5944
493 A A -0.7200
494 A A -0.1657
495 P A -0.7031
496 D A -0.9313
497 I A 1.6710
498 L A 1.5321
499 I A 1.1622
500 Y A 0.6415
501 E A -0.4499
502 F A -0.5166
503 D A -2.0581
504 Y A -1.0838
505 H A -1.5080
506 L A -0.3045
507 Y A 0.6314
508 G A -0.6440
509 Q A -1.6823
510 N A -2.3528
511 I A -0.9801
512 T A -0.7707
513 M A 0.1441
514 I A 0.3242
515 M A 0.7398
516 T A 0.9010
517 S A 0.9412
518 V A 1.6721
519 S A 0.3992
520 G A 0.0942
521 H A 0.3314
522 L A 0.8906
523 L A 0.4109
524 P A -0.7839
525 D A -1.7896
526 S A -0.4378
527 F A 1.0325
528 S A 1.1155
529 I A 2.3715
530 P A 1.5625
531 Y A 2.0031
532 L A 1.4646
533 T A 0.4491
534 A A -0.0030
535 L A -0.4536
536 D A -1.8520
537 D A -1.6604
538 L A 0.6063
539 L A 0.5812
540 G A 0.5558
541 T A 0.6369
542 A A 1.3488
543 L A 2.1443
544 L A 1.9702
545 A A 2.0162
546 L A 2.8947
547 S A 2.2645
548 F A 3.1587
549 Y A 3.2170
550 A A 1.9235
551 T A 1.4031
552 I A 2.2305
553 L A 1.8369
554 E A -0.2391
555 M A 0.7840
556 Q A 0.2682
557 A A 0.4195
558 M A 0.9643
559 M A 1.2305
560 T A 0.7354
561 L A 1.4608
562 D A 0.1639
563 P A 0.0709
564 Q A -0.2988
565 D A -0.1945
566 I A 0.7677
567 L A 0.2462
568 L A 0.3110
569 A A 0.0741
570 G A -0.6318
571 N A -0.8958
572 M A -0.0873
573 M A 0.3236
574 S A -0.3065
575 W A 0.0000
576 I A 0.0000
577 H A -1.3448
578 C A 0.0000
579 W A 0.0000
580 K A -1.0010
581 Y A -0.3294
582 L A 0.0000
583 S A -0.0531
584 V A 0.8525
585 Q A -0.6016
586 S A -0.4616
587 Q A -0.8004
588 L A -0.1715
589 F A -0.1324
590 R A -1.5373
591 G A 0.0000
592 S A 0.0000
593 S A 0.0000
594 L A 0.0000
595 L A 0.7761
596 F A 0.0000
597 R A -0.8276
598 R A -1.0648
599 Y A -0.5371
600 D A -1.7161
601 N A -0.7806
602 K A -0.7243
603 G A 0.2623
604 I A 1.3568
605 T A 1.4268
606 Y A 1.7916
607 L A 2.1642
608 F A 1.8892
609 D A 0.1204
610 L A 1.9525
611 Y A 2.1366
612 Y A 0.7415
613 E A -1.5194
614 S A -1.5958
615 D A -2.6941
616 E A -2.0473
617 F A 0.0459
618 T A -0.0566
619 V A 0.2724
620 D A -0.7595
621 A A -0.5658
622 A A -1.1625
623 R A -2.1822
624 A A -1.6249
625 Q A -1.8042
626 A A -1.6911
627 A A -1.8173
628 K A -1.9464
629 N A -2.2041
630 K A -2.4492
631 G A 0.0000
632 N A -2.3556
633 K A -2.8900
634 Y A -1.9077
635 F A -1.3083
636 Q A -1.8023
637 A A -1.2881
638 G A -1.1987
639 K A -1.4219
640 Y A -0.9676
641 E A -0.9641
642 Q A -1.6167
643 A A 0.0000
644 I A 0.0000
645 Q A -1.6248
646 C A -1.4381
647 Y A 0.0000
648 T A 0.0000
649 Q A -1.1972
650 P A -0.8678
651 M A -0.5541
652 L A 0.4113
653 P A 0.8926
654 I A 1.4702
655 G A 0.7475
656 L A 0.9465
657 S A 0.2091
658 D A -1.0349
659 I A 0.3174
660 P A -1.0482
661 D A -2.2169
662 E A -1.6557
663 A A -0.6719
664 M A -0.2634
665 V A 0.0000
666 K A -0.1362
667 L A 0.0000
668 Y A -0.0047
669 C A 0.0000
670 P A -0.9933
671 K A -1.8285
672 C A -1.2765
673 M A -0.7548
674 H A -1.9061
675 R A -2.2435
676 G A -0.9136
677 A A 0.3612
678 I A 2.1459
679 Y A 2.1134
680 G A 0.5832
681 S A 0.0096
682 S A 0.6172
683 W A 1.8856
684 K A 0.7153
685 Y A 2.3568
686 F A 3.0581
687 T A 2.0333
688 F A 3.0929
689 S A 1.7994
690 G A 1.4289
691 Y A 1.7283
692 L A 1.1565
693 L A 0.4837
694 Y A 0.0000
695 Q A -0.4295
696 D A -0.7328
697 V A 0.0000
698 I A 0.0000
699 Q A -1.1816
700 T A 0.0000
701 S A 0.0000
702 K A -1.7750
703 Y A -0.7680
704 Y A 0.0000
705 M A 0.0000
706 R A -2.3588
707 D A -1.5193
708 V A 0.7664
709 I A 0.2803
710 A A -0.4845
711 I A -0.6896
712 E A -1.8925
713 S A -1.2405
714 A A -0.3439
715 W A 0.0900
716 L A 0.0000
717 L A -0.2905
718 E A -0.7619
719 L A 0.1206
720 A A -0.3618
721 P A -0.8954
722 P A -1.0897
723 R A -1.7158
724 G A -0.3378
725 V A 1.1528
726 D A 0.1934
727 L A 2.0237
728 Y A 2.8594
729 L A 2.5166
730 R A 1.6671
731 I A 3.0054
732 L A 2.1787
733 M A 1.6806
734 P A 0.4715
735 I A 0.4804
736 D A -1.4065
737 S A -1.5321
738 E A -1.8188
739 L A 0.1189
740 V A -0.3249
741 D A -2.2065
742 R A -2.6448
743 D A -2.5775
744 V A -0.3140
745 V A -0.7739
746 H A -2.5193
747 Q A -1.8894
748 I A -0.1245
749 E A -1.9049
750 Q A -1.9403
751 D A -1.8406
752 A A -0.5984
753 L A 0.4508
754 C A -0.0043
755 P A -0.4592
756 Q A -1.5647
757 D A -1.9654
758 T A -0.3616
759 Y A 0.5860
760 C A -0.3790
761 D A -1.2911
762 L A -0.0359
763 K A -0.9360
764 S A -1.3465
765 R A -2.1595
766 A A 0.0000
767 E A -2.2598
768 V A -0.5242
769 N A -1.8260
770 G A -1.1649
771 A A -0.5723
772 A A 0.2844
773 L A 1.7025
774 A A 0.4050
775 S A -0.1452
776 A A 0.6378
777 I A 0.7136
778 L A 0.2681
779 S A -0.6078
780 D A -1.3593
781 P A -1.1790
782 E A -2.0986
783 S A -1.6435
784 Y A -0.8340
785 I A -0.5899
786 K A -2.7766
787 K A -2.4190
788 L A -1.3600
789 K A -2.7177
790 E A -2.6894
791 L A -0.7472
792 R A -1.6193
793 S A -1.0873
794 M A -0.0603
795 L A 0.4194
796 M A -0.5679
797 D A -1.9091
798 Y A -1.1331
799 K A -3.2798
800 D A -4.4711
801 D A -4.8616
802 D A -4.7506
803 D A -4.6590
804 K A -3.7425
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Laboratory of Theory of Biopolymers 2018