Project name: 41436a23adcfb39

Status: done

Started: 2024-06-13 11:12:44
Settings
Chain sequence(s) A: VYRAFDIYNDKVAGFAKFLKYFVVKRTFSNYQHEETIYNLLKDCPAVAKHDFFPHISRQRLTKYTMADLVYALRHFDEGNCDTLKEILVTYNCCDDDYFNKKDWYDFVENPDILRVYANLGERVRQALLKTVQFCDAMRNAGIVGVLTLDNQDLNGNWYDFGDFIQTTPGSGVPVVDSYYSLLMPILTLTRALTAESHVDTDLTKPYIKWDLLKYDFTEERLKLFDRYFKYWDQTYHPNCVNCLDDRCILHCANFNVLFSTVFPPTSFGPLVRKIFVDGVPFVVSTGYHFRELGVVHNQDVNLHSSRLSFKELLVYAADPAMHAASGNLLLDKRTTCFSVAALTNNVAFQTVKPGNFNKDFYDFAVSKGFFKEGSSVELKHFFFAQDGNAAISDYDYYRYNLPTMCDIRQLLFVVEVVDKYFDCYDGGCINANQVIVNNLDKSAGFPFNKWGKARLYYDSMSYEDQDALFAYTKRNVIPTITQMNLKYAISAKNRARTVAGVSICSTMTNRQFHQKLLKSIAATRGATVVIGTSKFYGGWHNMLKTVYSDVENPHLMGWDYPKCDRAMPNMLRIMASLVLARKHTTCCSLSHRFYRLANECAQVLSEMVMCGGSLYVKPGGTSSGDATTAYANSVFNICQAVTANVNALLSTDGNKIADKYVRNLQHRLYECLYRNRDVDTDFVNEFYAYLRKHFSMMILSDDAVVCFNSTYASQGLVASIKNFKSVLYYQNNVFMSEAKCWTETDLTKGPHEFCSQHTMLVKQGDDYVYLPYPDPSRILGAGCFVDDIVKTDGTLMIERFVSLAIDAYPLTKHPNQEYADVFHLYLQYIRKLHDELNTSRYWEPEFYEAMYTPHTVLQ
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:05)
Show buried residues

Minimal score value
-3.9861
Maximal score value
2.2402
Average score
-0.6265
Total score value
-538.1371

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
31 V A 2.2402
32 Y A 1.9375
33 R A 0.4104
34 A A 0.0000
35 F A 0.1684
36 D A 0.0000
37 I A 0.5003
38 Y A -0.1949
39 N A -1.7942
40 D A -2.8656
41 K A -3.0814
42 V A 0.0000
43 A A 0.0000
44 G A 0.0000
45 F A 0.0000
46 A A 0.0000
47 K A -0.3463
48 F A 0.6543
49 L A 1.5700
50 K A -0.2594
69 Y A 1.0265
70 F A 0.9058
71 V A 1.0765
72 V A 0.5428
73 K A -1.6587
74 R A -2.4093
76 T A -0.1183
77 F A 0.9465
78 S A -0.1891
79 N A -1.4539
80 Y A -0.8552
81 Q A -1.0687
82 H A -1.4430
83 E A -1.3794
84 E A -1.4921
85 T A -1.1618
86 I A 0.0000
87 Y A 0.0000
88 N A -1.4218
89 L A -0.5151
90 L A 0.0000
91 K A -2.7657
92 D A -2.6827
93 C A -1.4279
94 P A -1.2206
95 A A 0.0000
96 V A -1.2128
97 A A 0.0000
98 K A -2.4666
99 H A 0.0000
100 D A -0.2117
101 F A 0.1780
102 F A 1.5380
112 P A -0.2163
113 H A -0.9418
114 I A 0.0000
115 S A 0.0000
116 R A 0.0000
117 Q A -0.8057
118 R A -1.7226
119 L A 0.0000
120 T A 0.0000
121 K A -1.2803
122 Y A -0.8546
123 T A 0.0000
124 M A 0.0000
125 A A 0.0000
126 D A 0.0000
127 L A 0.0000
128 V A 0.0000
129 Y A 0.0000
130 A A -0.5139
131 L A 0.0000
132 R A 0.0000
133 H A -0.4710
134 F A 0.0000
135 D A -1.5112
136 E A -1.7252
137 G A -1.6618
138 N A -2.2021
139 C A -2.1436
140 D A -2.9656
141 T A -1.7963
142 L A 0.0000
143 K A -2.3311
144 E A -2.7640
145 I A 0.0000
146 L A 0.0000
147 V A -1.8155
148 T A -1.3263
149 Y A -0.9287
150 N A -1.7543
151 C A 0.0000
152 C A -2.0086
153 D A -3.4398
154 D A -3.9861
155 D A -3.6843
156 Y A -2.7713
157 F A -2.6351
158 N A -3.2249
159 K A -3.2268
160 K A -3.3398
161 D A -2.8174
162 W A 0.0000
163 Y A -1.1357
164 D A -1.3788
165 F A 0.0000
166 V A -1.1179
167 E A -2.3864
168 N A -1.9083
169 P A -1.5223
170 D A -1.5520
171 I A 0.0000
172 L A -1.1032
173 R A -1.9771
174 V A 0.0000
175 Y A 0.0000
176 A A -1.6664
177 N A -2.0568
178 L A 0.0000
179 G A 0.0000
180 E A -2.5390
181 R A -1.8808
182 V A 0.0000
183 R A -1.3399
184 Q A -1.3869
185 A A 0.0000
186 L A 0.0000
187 L A -0.3605
188 K A -0.6505
189 T A 0.0000
190 V A 0.0000
191 Q A -0.8733
192 F A 0.0000
193 C A 0.0000
194 D A -1.4570
195 A A -1.6145
196 M A 0.0000
197 R A -1.9404
198 N A -2.1025
199 A A -1.0524
200 G A 0.0000
201 I A 0.0000
202 V A 1.0039
203 G A 0.0000
204 V A 0.6570
205 L A 0.0000
206 T A -0.0024
207 L A 0.0000
208 D A -0.3800
209 N A -0.6047
210 Q A 0.0000
211 D A 0.0000
212 L A 0.0000
213 N A -1.1475
214 G A 0.0000
215 N A -0.9665
216 W A 0.0000
217 Y A 0.0000
218 D A -1.8393
219 F A 0.0000
220 G A -1.7297
221 D A -1.7825
222 F A 0.0000
223 I A 0.6311
224 Q A -0.2899
225 T A -0.1147
226 T A -0.8646
227 P A -1.3639
228 G A -1.5387
229 S A -0.7838
230 G A 0.0000
231 V A 1.2018
232 P A 0.0000
233 V A 0.9207
234 V A 0.0000
235 D A -0.5996
236 S A 0.0000
237 Y A 0.0000
238 Y A 0.0000
239 S A 0.0000
240 L A 0.0000
241 L A 0.0000
242 M A 0.0000
243 P A 0.0000
244 I A 0.0000
245 L A 0.0000
246 T A 0.0000
247 L A 0.0000
248 T A 0.0000
249 R A -1.6820
250 A A 0.0000
251 L A 0.0000
252 T A -0.6830
253 A A 0.0000
254 E A 0.0000
255 S A 0.1717
256 H A 0.0000
257 V A 0.1361
258 D A -1.4164
259 T A -0.7777
260 D A -1.0137
261 L A -0.1540
262 T A -0.4652
263 K A -0.9616
264 P A -0.2445
265 Y A 0.8372
266 I A 0.0752
267 K A -1.0788
268 W A -0.4322
269 D A -0.9433
270 L A 1.0760
271 L A 1.4118
272 K A -0.0371
273 Y A 0.1210
274 D A -1.1599
275 F A 0.0000
276 T A -1.4304
277 E A -2.3594
278 E A -1.9759
279 R A 0.0000
280 L A -1.3503
281 K A -2.6668
282 L A 0.0000
283 F A -1.6189
284 D A -2.7664
285 R A -2.0442
286 Y A 0.0000
287 F A 0.0000
288 K A -2.2713
289 Y A -1.1607
290 W A 0.0000
291 D A -2.0398
292 Q A -1.2982
293 T A -0.6872
294 Y A 0.0000
295 H A -0.3560
296 P A -0.5519
297 N A -0.5309
298 C A 0.0000
299 V A 0.2731
300 N A -0.6807
301 C A 0.0000
302 L A 0.8843
303 D A -0.4976
304 D A 0.0000
305 R A -0.4745
306 C A 0.0000
307 I A 0.0000
308 L A 0.0000
309 H A 0.0000
310 C A 0.0000
311 A A 0.0000
312 N A 0.0000
313 F A 0.0000
314 N A 0.0000
315 V A 0.0000
316 L A 0.0000
317 F A 0.0000
318 S A 0.0000
319 T A -0.3475
320 V A 0.0000
321 F A 0.0000
322 P A -0.1210
323 P A -0.0600
324 T A 0.5181
325 S A 0.0000
326 F A -0.0806
327 G A 0.2098
328 P A 0.1950
329 L A 0.5401
330 V A 0.7069
331 R A -1.0326
332 K A -1.2399
333 I A 0.0000
334 F A 0.1324
335 V A 0.0000
336 D A -1.9161
337 G A -0.3336
338 V A 1.1205
339 P A 0.4011
340 F A 0.7434
341 V A 0.2740
342 V A 0.0000
343 S A 0.2119
344 T A 0.0000
345 G A 0.0000
346 Y A 0.0000
347 H A 0.0000
348 F A 0.0000
349 R A -0.4985
350 E A 0.0000
351 L A 0.0000
352 G A 0.0000
353 V A 0.0000
354 V A 0.0000
355 H A -1.3604
356 N A -1.4561
357 Q A -2.0914
358 D A -1.5550
359 V A -0.8912
360 N A -1.1004
361 L A -0.5214
362 H A -1.2353
363 S A -1.6040
364 S A -1.8642
365 R A -2.5172
366 L A -0.8325
367 S A -0.1565
368 F A 0.7293
369 K A -0.0204
370 E A -0.3649
371 L A 0.8640
372 L A 0.0000
373 V A 0.0000
374 Y A 0.5038
375 A A 0.2237
376 A A 0.0000
377 D A 0.0000
378 P A 0.0000
379 A A 0.0000
380 M A 0.4831
381 H A -0.1769
382 A A 0.0608
383 A A 0.2199
384 S A -0.2606
385 G A -0.4934
386 N A -0.4973
387 L A 1.4774
388 L A 1.3722
389 L A 1.4629
390 D A 0.0277
391 K A -1.7459
392 R A -1.7143
393 T A -0.9144
394 T A -0.6584
395 C A -0.0440
396 F A 1.3547
397 S A 1.1859
398 V A 1.2331
399 A A 0.0000
400 A A 0.1553
401 L A -0.1520
402 T A -0.9702
403 N A -1.8643
404 N A -1.2337
405 V A 0.3910
406 A A 0.3936
407 F A 0.6671
408 Q A -0.7223
409 T A -1.3213
410 V A -1.3731
411 K A -1.9941
412 P A -1.0236
413 G A -0.6113
414 N A -1.0402
415 F A -0.4433
416 N A 0.0000
417 K A -2.7376
418 D A -2.9535
419 F A 0.0000
420 Y A -1.2665
421 D A -2.2685
422 F A -1.3267
423 A A 0.0000
424 V A 0.0941
425 S A -0.4319
426 K A -1.1269
427 G A -0.9537
428 F A 0.0000
429 F A -1.1858
430 K A -2.6787
431 E A -2.9877
432 G A -2.0331
433 S A -1.8495
434 S A -1.2419
435 V A 0.0000
436 E A -2.2140
437 L A -1.2780
438 K A -2.1852
439 H A -1.1251
440 F A 0.1074
441 F A 0.0000
442 F A -0.6030
443 A A -1.1320
444 Q A -2.2085
445 D A -2.4234
446 G A -1.3278
447 N A -1.7744
448 A A 0.0000
449 A A -1.0885
450 I A 0.0000
451 S A -0.7170
452 D A 0.0000
453 Y A 0.0000
454 D A -0.6277
455 Y A -0.2502
456 Y A 0.0000
457 R A -1.5006
458 Y A -0.6183
459 N A -0.6240
460 L A -0.2112
461 P A -0.2345
462 T A 0.0000
463 M A 0.0000
464 C A 0.0000
465 D A 0.0000
466 I A 0.0000
467 R A -0.5518
468 Q A 0.0000
469 L A 0.0000
470 L A 0.0000
471 F A 0.0000
472 V A 0.0000
473 V A 0.0000
474 E A -0.7408
475 V A 0.0000
476 V A 0.0000
477 D A -1.0725
478 K A -1.2813
479 Y A 0.0000
480 F A 0.0000
481 D A -2.0309
482 C A -0.6541
483 Y A 0.0000
484 D A -2.3249
485 G A -1.3889
486 G A -0.5724
487 C A -0.2112
488 I A 0.0000
489 N A -2.1175
490 A A 0.0000
491 N A -1.9386
492 Q A -1.4923
493 V A -0.0619
494 I A 1.2481
495 V A 0.7032
496 N A -1.3771
497 N A -2.8950
498 L A -2.7629
499 D A -3.9677
500 K A -3.9294
501 S A -2.4446
502 A A 0.0000
503 G A 0.0000
504 F A 0.0000
505 P A 0.0000
506 F A 0.0000
507 N A -1.8395
508 K A -1.7307
509 W A -0.1188
510 G A -1.5123
511 K A -3.0226
512 A A -2.6032
513 R A -3.0732
514 L A -1.1927
515 Y A 0.0000
516 Y A -0.7590
517 D A -1.7628
518 S A -0.8274
519 M A 0.0000
520 S A -0.9734
521 Y A -0.8889
522 E A -2.1746
523 D A -1.4432
524 Q A 0.0000
525 D A -1.7958
526 A A -0.9120
527 L A 0.0000
528 F A 0.0000
529 A A -0.4555
530 Y A -0.6065
531 T A 0.0000
532 K A 0.0000
533 R A -1.7585
534 N A 0.0000
535 V A 0.0000
536 I A 0.0000
537 P A 0.0000
538 T A 0.0000
539 I A 0.0000
540 T A 0.0000
541 Q A -0.5614
542 M A 0.0000
543 N A -1.1135
544 L A -1.0959
545 K A -1.3370
546 Y A -0.7601
547 A A -0.1868
548 I A -0.2588
549 S A -1.2228
550 A A -1.5618
551 K A -2.7756
552 N A -2.8555
553 R A -3.2228
554 A A 0.0000
555 R A -2.5565
556 T A -1.3157
557 V A -0.3704
558 A A -0.2532
559 G A -0.7003
560 V A 0.0000
561 S A 0.0000
562 I A 0.0000
563 C A 0.0000
564 S A 0.0000
565 T A -0.0645
566 M A 0.2290
567 T A 0.0000
568 N A 0.0000
569 R A 0.0313
570 Q A 0.0000
571 F A 0.0000
572 H A 0.0000
573 Q A 0.0000
574 K A -1.4288
575 L A 0.0000
576 L A 0.0000
577 K A -1.6914
578 S A -1.3192
579 I A 0.0000
580 A A -0.9553
581 A A -0.8387
582 T A -1.1536
583 R A -2.2524
584 G A -1.6801
585 A A -0.6148
586 T A 0.0000
587 V A 0.0000
588 V A 0.0000
589 I A -0.3144
590 G A -0.8177
591 T A -0.7302
592 S A -0.2622
593 K A -0.3569
594 F A 0.5360
595 Y A 0.3969
596 G A -0.2479
597 G A -0.9152
598 W A 0.0000
599 H A -0.8092
600 N A -2.0581
601 M A -1.4485
602 L A 0.0000
603 K A -1.9768
604 T A -1.6238
605 V A 0.0000
606 Y A 0.0000
607 S A -2.1503
608 D A -3.1307
609 V A 0.0000
610 E A -2.8197
611 N A -1.5902
612 P A -1.3193
613 H A -0.8155
614 L A 0.0000
615 M A 0.0000
616 G A 0.0000
617 W A 0.0000
618 D A -1.5343
619 Y A 0.0000
620 P A -0.8050
621 K A -0.8923
622 C A -0.8907
623 D A -1.1101
624 R A 0.0000
625 A A 0.0000
626 M A 0.0000
627 P A 0.0000
628 N A -0.1959
629 M A 0.0000
630 L A 0.0000
631 R A 0.0000
632 I A 0.0000
633 M A 0.0000
634 A A 0.0000
635 S A -0.0691
636 L A 0.0000
637 V A 0.0000
638 L A 0.0000
639 A A 0.0000
640 R A -0.7511
641 K A -1.0850
642 H A 0.0000
643 T A -0.1608
644 T A -0.0393
645 C A 0.1073
646 C A -0.0069
647 S A -0.1014
648 L A 0.2356
649 S A -0.3050
650 H A -0.5763
651 R A -0.5212
652 F A 0.0000
653 Y A 0.0000
654 R A 0.0000
655 L A 0.0000
656 A A 0.0000
657 N A 0.0000
658 E A 0.0000
659 C A 0.0000
660 A A 0.0000
661 Q A 0.0000
662 V A 0.0000
663 L A 0.0000
664 S A -0.0160
665 E A 0.0000
666 M A 0.0000
667 V A 0.0000
668 M A -0.0138
669 C A 0.0000
670 G A -0.1222
671 G A 0.0000
672 S A 0.0000
673 L A 0.0000
674 Y A 0.0000
675 V A 0.7890
676 K A 0.0000
677 P A -0.0837
678 G A 0.0000
679 G A 0.0000
680 T A 0.0000
681 S A 0.0000
682 S A -0.3337
683 G A -0.5119
684 D A 0.0000
685 A A -0.2559
686 T A 0.0000
687 T A -0.2565
688 A A -0.0083
689 Y A 0.0000
690 A A 0.0000
691 N A 0.0000
692 S A 0.0000
693 V A 0.0000
694 F A 0.0000
695 N A 0.0000
696 I A 0.0000
697 C A 0.0000
698 Q A 0.0000
699 A A 0.0000
700 V A 0.0000
701 T A 0.0000
702 A A 0.0000
703 N A 0.0000
704 V A 0.0000
705 N A 0.0000
706 A A 0.0000
707 L A 0.0000
708 L A 0.0000
709 S A -0.3256
710 T A -0.9639
711 D A -1.5392
712 G A 0.0000
713 N A -2.6397
714 K A -2.7043
715 I A 0.0000
716 A A -1.4740
717 D A -2.0337
718 K A -2.2633
719 Y A -1.0864
720 V A 0.0000
721 R A -2.5410
722 N A -2.1484
723 L A 0.0000
724 Q A 0.0000
725 H A -1.8144
726 R A -1.8363
727 L A 0.0000
728 Y A 0.0000
729 E A -1.6487
730 C A -1.7729
731 L A 0.0000
732 Y A 0.0000
733 R A -2.0012
734 N A -3.0969
735 R A -3.5471
736 D A -3.1569
737 V A -1.9022
738 D A -2.7034
739 T A -1.9951
740 D A -2.5773
741 F A 0.0000
742 V A 0.0000
743 N A -1.9466
744 E A -1.7885
745 F A 0.0000
746 Y A -1.1860
747 A A -1.3455
748 Y A 0.0000
749 L A 0.0000
750 R A -2.4144
751 K A -3.0318
752 H A -1.9502
753 F A 0.0000
754 S A -1.1028
755 M A 0.0000
756 M A 0.0000
757 I A 0.0000
758 L A 0.1949
759 S A -0.1472
760 D A -0.8648
761 D A -0.8321
762 A A 0.0000
763 V A 0.0000
764 V A 0.0000
765 C A 0.0000
766 F A -0.8950
767 N A 0.0000
768 S A -0.7131
769 T A -0.7046
770 Y A -0.5947
771 A A -0.4794
772 S A -0.7928
773 Q A -1.5402
774 G A -0.7708
775 L A 0.0000
776 V A 0.0000
777 A A 0.0000
778 S A -0.4533
779 I A -0.6746
780 K A -1.5563
781 N A -0.8558
782 F A 0.0000
783 K A 0.0000
784 S A 0.0000
785 V A 0.0000
786 L A 0.0000
787 Y A 0.0000
788 Y A 0.0000
789 Q A 0.0000
790 N A 0.0000
791 N A 0.0000
792 V A 0.0000
793 F A 0.0000
794 M A 0.0000
795 S A -1.2466
796 E A -1.7099
797 A A -1.1082
798 K A -1.8716
799 C A -1.3239
800 W A -0.9658
801 T A -0.4941
802 E A -1.2454
803 T A -1.0100
804 D A -1.3638
805 L A -0.9445
806 T A -0.7276
807 K A -2.0240
808 G A 0.0000
809 P A 0.0000
810 H A -2.0661
811 E A -1.8536
812 F A 0.0000
813 C A -0.3464
814 S A -0.8333
815 Q A -1.0408
816 H A -1.3177
817 T A 0.0000
818 M A -0.2608
819 L A -0.1837
820 V A 0.0000
821 K A -2.3760
822 Q A -2.1861
823 G A -2.3552
824 D A -3.1342
825 D A -2.7132
826 Y A -0.6320
827 V A -0.5446
828 Y A 0.0000
829 L A 0.0000
830 P A 0.0000
831 Y A -0.4622
832 P A 0.0000
833 D A -1.3668
834 P A 0.0000
835 S A 0.0000
836 R A -1.5859
837 I A 0.0000
838 L A 0.0000
839 G A 0.0000
840 A A -0.2450
841 G A 0.0000
842 C A 0.0000
843 F A -0.0816
844 V A 0.0000
845 D A -1.1269
846 D A -1.5628
847 I A 0.3103
848 V A 0.0000
849 K A -2.0616
850 T A -1.4619
851 D A -1.8364
852 G A -1.4266
853 T A -0.7331
854 L A -0.2123
855 M A -0.5826
856 I A 0.0000
857 E A -1.5844
858 R A -0.9318
859 F A 0.0000
860 V A -0.4098
861 S A -0.7037
862 L A 0.0000
863 A A 0.0000
864 I A 0.0277
865 D A -0.3845
866 A A 0.0000
867 Y A 0.0000
868 P A 0.0000
869 L A 0.0000
870 T A -0.9236
871 K A -1.0410
872 H A -0.8976
873 P A -1.0892
874 N A -1.5897
875 Q A -2.1260
876 E A -2.0311
877 Y A -1.4292
878 A A 0.0000
879 D A -1.8279
880 V A 0.0000
881 F A 0.0000
882 H A -1.6144
883 L A 0.0000
884 Y A 0.0000
885 L A -1.2685
886 Q A -2.0733
887 Y A 0.0000
888 I A 0.0000
889 R A -2.6434
890 K A -2.4702
891 L A 0.0000
892 H A -1.8940
893 D A -2.8317
894 E A -2.3867
895 L A -0.1079
911 N A -2.2172
912 T A -1.8057
913 S A -1.5845
914 R A -2.2699
915 Y A -1.3377
916 W A -1.7611
917 E A -2.2791
918 P A -1.7780
919 E A -2.6272
920 F A -1.5891
921 Y A 0.0000
922 E A -1.0376
923 A A -0.3527
924 M A 0.1230
925 Y A 0.0000
926 T A -0.0581
927 P A 0.2685
928 H A -0.3896
929 T A 0.5639
930 V A 2.0093
931 L A 1.7419
932 Q A 0.0451
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Laboratory of Theory of Biopolymers 2018