Project name: collagenase 4

Status: done

Started: 2020-11-17 15:38:39
Settings
Chain sequence(s) A: NLYFQTMYDFEYLNGLSYTELTNLIKNIKWNQINGLFNYSTGSQKFFGDKNRVQAIINALQESGRTYTANDMKGIETFTEVLRAGFYLGYYNDGLSYLNDRNFQDKCIPAMIAIQKNPNFKLGTAVQDEVITSLGKLIGNASANAEVVNNCVPVLKQFRENLNQYAPDYVKGTAVNELIKGIEFDFSGAAYEKDVKTMPWYGKIDPFINELKALGLYGNITSATEWASDVGIYYLSKFGLYSTNRNDIVQSLEKAVDMYKYGKIAFVAMERITWDYDGIGSNGKKVDHDKFLDDAEKHYLPKTYTFDNGTFIIRAGDKVSEEKIKRLYWASREVKSSQFHRVVGNDKALEVGNADDVLTMKIFNSPEEYKFNTNINGVSTDNGGLYIEPRGTFYTYERTPQQSIFSLEELFRHEYTHYLQARYLVDGLWGQGPFYEKNRLTWFDEGTAEFFAGSTRTSGVLPRKLILGYLAKDKVDHRYSLKKTLNSGYDDSDWMFYNYGFAVAHYLYEKDMPTFIKMNKAILNTDVKSYDEIIKKLSDDANKNTEYQNHIQELVDKYQGAGIPLVSDDYLKDHGYKKASEVYSEISKAASLTNTSVTAEKSQYFNTFTLRGTYTGETSKGEFKDWDEMSKKLDGTLESLAKNSWSGYKTLTAYFTNYRVTSDNKVQYDVVFHGVLTDN
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                                          (00:16:52)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:16:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:01)
Show buried residues

Minimal score value
-4.3301
Maximal score value
1.8886
Average score
-0.8438
Total score value
-572.0716

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
110 N A -0.8446
111 L A 0.5670
112 Y A 1.8294
113 F A 1.8886
114 Q A 0.2280
117 T A 0.1215
118 M A -0.0111
119 Y A -0.3222
120 D A -0.7384
121 F A 0.0000
122 E A -0.8150
123 Y A 0.0673
124 L A 0.0000
125 N A -0.7867
126 G A -0.3630
127 L A -0.3168
128 S A -0.6471
129 Y A -0.5506
130 T A -0.9593
131 E A -1.9996
132 L A 0.0000
133 T A 0.0000
134 N A -2.0637
135 L A -1.4763
136 I A 0.0000
137 K A -2.0983
138 N A -2.2202
139 I A 0.0000
140 K A -2.3601
141 W A -1.6628
142 N A -1.7931
143 Q A -1.1837
144 I A 0.0000
145 N A -1.6484
146 G A -1.3751
147 L A 0.0000
148 F A -0.3417
149 N A -1.0242
150 Y A 0.1115
151 S A -0.4389
152 T A -0.6178
153 G A 0.0000
154 S A 0.0000
155 Q A -1.3787
156 K A -1.8399
157 F A 0.0000
158 F A 0.0000
159 G A -1.6557
160 D A -2.0846
161 K A -2.6435
162 N A -2.2780
163 R A 0.0000
164 V A 0.0000
165 Q A -1.6605
166 A A -1.0344
167 I A 0.0000
168 I A 0.0000
169 N A -1.4983
170 A A -1.5031
171 L A 0.0000
172 Q A -1.6979
173 E A -2.4003
174 S A 0.0000
175 G A 0.0000
176 R A -2.7972
177 T A -1.5942
178 Y A 0.0000
179 T A -1.1536
180 A A -1.1215
181 N A -1.7810
182 D A -1.7192
183 M A -1.3114
184 K A -1.9862
185 G A -1.6603
186 I A 0.0000
187 E A -1.2300
188 T A 0.0000
189 F A 0.0000
190 T A 0.0000
191 E A -0.8492
192 V A 0.0000
193 L A 0.0000
194 R A -0.4095
195 A A 0.0000
196 G A 0.0000
197 F A 0.0000
198 Y A 1.0049
199 L A 0.0000
200 G A 0.0000
201 Y A 1.1741
202 Y A 1.4453
203 N A -0.2290
204 D A -1.7777
205 G A -1.3541
206 L A 0.0000
207 S A -0.9387
208 Y A -1.2165
209 L A 0.0000
210 N A -1.6873
211 D A -2.4859
212 R A -3.1716
213 N A -2.8934
214 F A 0.0000
215 Q A 0.0000
216 D A -2.4333
217 K A -1.9570
218 C A 0.0000
219 I A 0.0000
220 P A -0.6713
221 A A 0.0000
222 M A 0.0000
223 I A -0.6093
224 A A 0.0000
225 I A 0.0000
226 Q A -1.4061
227 K A -2.1213
228 N A 0.0000
229 P A -1.2904
230 N A -1.4020
231 F A 0.0000
232 K A -1.5690
233 L A 0.0000
234 G A -0.5353
235 T A -0.4763
236 A A -0.1858
237 V A -0.7907
238 Q A -0.9375
239 D A 0.0000
240 E A -0.4355
241 V A 0.0000
242 I A 0.0000
243 T A 0.0000
244 S A 0.0000
245 L A 0.0000
246 G A 0.0000
247 K A -1.1099
248 L A 0.0000
249 I A 0.0000
250 G A -0.3372
251 N A -0.2919
252 A A 0.0000
253 S A 0.0000
254 A A 0.0000
255 N A -1.3252
256 A A 0.0000
257 E A -2.3032
258 V A 0.0000
259 V A 0.0000
260 N A -1.7338
261 N A -1.3372
262 C A 0.0000
263 V A -0.6176
264 P A -0.9974
265 V A 0.0000
266 L A 0.0000
267 K A -1.7844
268 Q A -1.8067
269 F A 0.0000
270 R A -1.9836
271 E A -2.8811
272 N A -2.4522
273 L A 0.0000
274 N A -2.4941
275 Q A -2.4004
276 Y A -1.3061
277 A A 0.0000
278 P A -0.6603
279 D A -0.3356
280 Y A 1.3468
281 V A 1.1772
282 K A 0.1146
283 G A 0.0000
284 T A 0.1980
285 A A 0.0000
286 V A 0.0000
287 N A -0.8270
288 E A -1.2728
289 L A 0.0000
290 I A 0.0000
291 K A -1.1158
292 G A 0.0000
293 I A 0.0000
294 E A 0.0000
295 F A 1.2045
296 D A 0.4041
297 F A 0.0000
298 S A 0.5162
299 G A 0.2019
300 A A -0.2828
301 A A -0.7515
302 Y A -0.4376
303 E A -2.3640
304 K A -3.1392
305 D A -3.0558
306 V A -1.7256
307 K A -2.2638
308 T A -1.6048
309 M A 0.0000
310 P A -0.8004
311 W A 0.0000
312 Y A -1.0917
313 G A -1.8485
314 K A -2.6839
315 I A 0.0000
316 D A -2.7367
317 P A -1.6643
318 F A 0.0000
319 I A 0.0000
320 N A -1.2539
321 E A 0.0000
322 L A 0.0000
323 K A -0.3555
324 A A -0.2681
325 L A 0.0000
326 G A 0.0000
327 L A 0.0067
328 Y A 0.1065
329 G A -0.3065
330 N A -1.1249
331 I A -0.4248
332 T A -0.4913
333 S A -0.1970
334 A A -0.5168
335 T A 0.0000
336 E A -0.4847
337 W A -0.0783
338 A A 0.0000
339 S A 0.0000
340 D A -0.2004
341 V A 0.0000
342 G A 0.0000
343 I A 0.0000
344 Y A 0.0391
345 Y A 0.0000
346 L A 0.0000
347 S A 0.0000
348 K A -0.1489
349 F A 0.0000
350 G A 0.0000
351 L A -0.0461
352 Y A 0.0000
353 S A -1.6256
354 T A -1.7329
355 N A -2.4226
356 R A -2.1214
357 N A -2.7651
358 D A -2.7070
359 I A 0.0000
360 V A 0.0000
361 Q A -2.6091
362 S A 0.0000
363 L A 0.0000
364 E A -1.9039
365 K A -2.4735
366 A A 0.0000
367 V A -1.8272
368 D A -2.6791
369 M A -1.5315
370 Y A 0.0000
371 K A -2.5080
372 Y A -1.3110
373 G A -0.9279
374 K A -1.2977
375 I A 0.0000
376 A A 0.0000
377 F A 0.0000
378 V A -0.3884
379 A A 0.0000
380 M A 0.0000
381 E A -0.8207
382 R A -0.5115
383 I A 0.0000
384 T A -0.7857
385 W A 0.2361
386 D A -0.3275
387 Y A 0.0000
388 D A -1.6856
389 G A 0.0000
390 I A -1.7701
391 G A 0.0000
392 S A -2.3083
393 N A -2.4070
394 G A -2.0932
395 K A -3.0213
396 K A -3.1554
397 V A -2.5893
398 D A -3.5475
399 H A -3.0803
400 D A -3.6851
401 K A -3.7495
402 F A -2.7043
403 L A -2.6552
404 D A -3.8576
405 D A -3.0420
406 A A 0.0000
407 E A -2.3624
408 K A -3.0918
409 H A -2.5304
410 Y A 0.0000
411 L A 0.0000
412 P A -2.1993
413 K A -2.5236
414 T A -1.2966
415 Y A -0.7298
416 T A -0.6526
417 F A 0.0000
418 D A 0.0000
419 N A -1.6530
420 G A -0.9453
421 T A -0.4759
422 F A 0.0000
423 I A -0.0774
424 I A 0.0000
425 R A -1.7831
426 A A 0.0000
427 G A 0.0000
428 D A -3.3214
429 K A -2.9904
430 V A 0.0000
431 S A -2.4055
432 E A -3.1506
433 E A -2.8734
434 K A -1.9493
435 I A 0.0000
436 K A -1.4948
437 R A -1.2864
438 L A 0.0000
439 Y A 0.0000
440 W A 0.0000
441 A A 0.0000
442 S A 0.0000
443 R A -0.3086
444 E A 0.0000
445 V A 0.0000
446 K A -0.2861
447 S A 0.0000
448 Q A 0.0000
449 F A 0.0000
450 H A 0.0000
451 R A 0.0000
452 V A 0.0000
453 V A 0.0000
454 G A -0.4275
455 N A 0.0000
456 D A -1.1244
457 K A -1.7899
458 A A -1.0221
459 L A -0.3393
460 E A -0.2902
461 V A 0.9354
462 G A -0.3010
463 N A -0.8049
464 A A -0.9545
465 D A 0.0000
466 D A -1.6790
467 V A -0.5724
468 L A 0.0000
469 T A -0.3789
470 M A 0.0000
471 K A -0.7127
472 I A 0.0000
473 F A 0.0000
474 N A -1.5506
475 S A -1.4214
476 P A -1.8305
477 E A -2.4266
478 E A -1.7416
479 Y A 0.0000
480 K A -2.4346
481 F A -1.2817
482 N A 0.0000
483 T A -1.0042
484 N A -0.9829
485 I A 0.0000
486 N A -0.7181
487 G A -0.6535
488 V A -0.5247
489 S A -1.0798
490 T A -1.5672
491 D A -2.2854
492 N A -1.5561
493 G A -0.7331
494 G A -0.4469
495 L A 0.0359
496 Y A 0.0000
497 I A 0.0645
498 E A 0.0000
499 P A -0.5195
500 R A -1.3372
501 G A 0.0000
502 T A 0.0000
503 F A 0.0000
504 Y A 0.0000
505 T A 0.0000
506 Y A 0.0000
507 E A -0.7596
508 R A 0.0000
509 T A -0.4930
510 P A -0.4218
511 Q A -1.1770
512 Q A -0.8583
513 S A 0.2785
514 I A 1.7833
515 F A 1.1505
516 S A 0.5905
517 L A 0.0000
518 E A 0.0000
519 E A 0.0000
520 L A 0.3395
521 F A 0.0000
522 R A 0.0000
523 H A -0.2873
524 E A -0.2719
525 Y A 0.0000
526 T A 0.0000
527 H A -0.2014
528 Y A 0.0000
529 L A 0.0000
530 Q A 0.0000
531 A A 0.0000
532 R A -0.6698
533 Y A 0.0000
534 L A 0.0000
535 V A 0.0000
536 D A -1.1151
537 G A -0.2985
538 L A 0.5660
539 W A 0.2687
540 G A -0.5370
541 Q A -1.1929
542 G A -1.1419
543 P A -1.4489
544 F A 0.0000
545 Y A -1.7851
546 E A -2.9905
547 K A -2.9315
548 N A -2.1267
549 R A -1.5800
550 L A 0.0000
551 T A -0.4574
552 W A 0.0000
553 F A 0.0000
554 D A -0.4004
555 E A -0.4576
556 G A 0.0000
557 T A 0.0000
558 A A 0.0000
559 E A -0.2986
560 F A 0.0000
561 F A 0.0000
562 A A 0.0000
563 G A 0.0000
564 S A 0.0000
565 T A 0.1614
566 R A -0.4702
567 T A -0.8685
568 S A -0.5975
569 G A -0.2916
570 V A 0.0000
571 L A 0.3931
572 P A 0.1261
573 R A 0.0000
574 K A -0.5212
575 L A 0.5843
576 I A 0.0000
577 L A 0.0000
578 G A -0.1635
579 Y A 0.3146
580 L A 0.0000
581 A A -0.8759
582 K A -1.5031
583 D A -2.8506
584 K A -2.7299
585 V A -0.9605
586 D A -2.2928
587 H A -2.5143
588 R A -1.9651
589 Y A 0.0000
590 S A -1.6425
591 L A 0.0000
592 K A -3.6974
593 K A -2.9358
594 T A 0.0000
595 L A 0.0000
596 N A -2.7480
597 S A 0.0000
598 G A 0.0000
599 Y A -0.4537
600 D A -2.2829
601 D A -3.0299
602 S A -1.8167
603 D A -1.5914
604 W A 0.4311
605 M A 0.0000
606 F A 0.0000
607 Y A 0.3199
608 N A 0.0000
609 Y A 0.0000
610 G A 0.0000
611 F A 0.0000
612 A A 0.0000
613 V A 0.0000
614 A A 0.0000
615 H A 0.0000
616 Y A 0.0000
617 L A 0.0000
618 Y A -1.0457
619 E A -2.1976
620 K A -2.1224
621 D A -1.1628
622 M A 0.0000
623 P A -0.9134
624 T A -0.6505
625 F A 0.0000
626 I A -0.7431
627 K A -1.3733
628 M A 0.0000
629 N A 0.0000
630 K A -1.3996
631 A A 0.0000
632 I A 0.0000
633 L A -1.0233
634 N A -1.6875
635 T A -1.4183
636 D A -1.5982
637 V A -1.6127
638 K A -2.4041
639 S A -2.3530
640 Y A 0.0000
641 D A -2.5673
642 E A -3.5003
643 I A 0.0000
644 I A 0.0000
645 K A -4.3301
646 K A -4.1358
647 L A 0.0000
648 S A -3.8472
649 D A -3.8654
650 D A -3.2926
651 A A -2.3094
652 N A -2.4440
653 K A -2.6829
654 N A -2.4079
655 T A -2.0204
656 E A -2.6584
657 Y A 0.0000
658 Q A -2.0075
659 N A -2.5116
660 H A 0.0000
661 I A 0.0000
662 Q A -2.4728
663 E A -2.7857
664 L A 0.0000
665 V A -1.8919
666 D A -3.0373
667 K A -2.7543
668 Y A -1.6384
669 Q A -2.0176
670 G A -1.6373
671 A A -1.0211
672 G A -0.2244
673 I A 0.7825
674 P A 0.7337
675 L A 0.8727
676 V A 0.0000
677 S A -1.1359
678 D A -2.4572
679 D A -2.2292
680 Y A 0.0000
681 L A -2.0794
682 K A -3.1141
683 D A -2.6457
684 H A -1.5732
685 G A -0.7313
686 Y A 0.0456
687 K A -1.2423
688 K A -2.4277
689 A A -1.6687
690 S A -1.7192
691 E A -2.6998
692 V A 0.0000
693 Y A -1.2032
694 S A -1.5901
695 E A -1.8343
696 I A 0.0000
697 S A -1.5396
698 K A -2.0027
699 A A -1.1121
700 A A 0.0000
701 S A -0.8449
702 L A -0.8980
703 T A -1.0834
704 N A -1.4672
705 T A -0.9009
706 S A -0.4210
707 V A 0.3664
708 T A 0.0912
709 A A -0.7002
710 E A -1.4895
711 K A -2.4349
712 S A -1.4683
713 Q A -1.0435
714 Y A -0.3773
715 F A -0.4944
716 N A -1.5925
717 T A 0.0000
718 F A 0.0000
719 T A -0.0407
720 L A 0.0000
721 R A -0.9613
722 G A 0.0000
723 T A -0.7544
724 Y A 0.0000
725 T A -0.6946
726 G A -1.2661
727 E A -2.6677
728 T A -2.2017
729 S A -2.4697
730 K A -2.8835
731 G A -2.0835
732 E A -2.4921
733 F A -2.0625
734 K A -3.1805
735 D A 0.0000
736 W A -2.1436
737 D A -2.9551
738 E A -3.7114
739 M A 0.0000
740 S A -2.3485
741 K A -3.2301
742 K A -2.8339
743 L A 0.0000
744 D A -1.8459
745 G A -1.6988
746 T A -1.1775
747 L A 0.0000
748 E A -1.9614
749 S A -1.4627
750 L A 0.0000
751 A A 0.0000
752 K A -2.3505
753 N A -1.6016
754 S A -0.8623
755 W A 0.0000
756 S A -1.2765
757 G A 0.0000
758 Y A 0.0000
759 K A -1.5526
760 T A 0.0000
761 L A 0.0000
762 T A 0.0000
763 A A 0.0000
764 Y A 0.0000
765 F A 0.0000
766 T A 0.0000
767 N A -0.4575
768 Y A -0.2963
769 R A -0.7348
770 V A -0.7763
771 T A -1.1933
772 S A -1.4419
773 D A -2.7214
774 N A -2.7951
775 K A -2.3994
776 V A 0.0000
777 Q A -0.7574
778 Y A 0.0000
779 D A -0.7990
780 V A 0.0000
781 V A 0.0000
782 F A 0.0000
783 H A 0.0000
784 G A 0.0000
785 V A 0.0000
786 L A 0.0000
787 T A -0.7908
788 D A -1.3180
789 N A -1.5981
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Laboratory of Theory of Biopolymers 2018