Project name: m71_glycrzicmodel1_cx_AS

Status: done

Started: 2020-06-24 20:55:14
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]                                                (00:00:00)
[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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:22:12)
[INFO]       Movie:    Creting movie with webm format                                              (00:47:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:47:47)
Show buried residues

Minimal score value
-3.9905
Maximal score value
2.225
Average score
-0.646
Total score value
-554.9267

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 2.2250
32 Y A 1.8999
33 R A 0.3604
34 A A 0.0000
35 F A 0.1538
36 D A 0.0000
37 I A 0.5385
38 Y A -0.1788
39 N A -1.8521
40 D A -2.8984
41 K A -3.1135
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 -0.4602
48 F A 0.6048
49 L A 1.5457
50 K A -0.2739
69 Y A 1.0850
70 F A 0.9873
71 V A 1.1607
72 V A 0.5800
73 K A -1.7665
74 R A -2.5090
76 T A -0.1906
77 F A 0.8699
78 S A -0.2891
79 N A -1.6416
80 Y A -1.0015
81 Q A -1.2174
82 H A -1.5736
83 E A -1.4790
84 E A -1.5782
85 T A -1.1745
86 I A 0.0000
87 Y A 0.0000
88 N A -1.3689
89 L A -0.2094
90 L A 0.0000
91 K A -2.7716
92 D A -2.6755
93 C A -1.4122
94 P A -1.2562
95 A A 0.0000
96 V A -1.2842
97 A A 0.0000
98 K A -2.6379
99 H A 0.0000
100 D A -0.2920
101 F A 0.1087
102 F A 1.4888
112 P A -0.2999
113 H A -1.0862
114 I A 0.0000
115 S A 0.0000
116 R A 0.0000
117 Q A -0.8301
118 R A -1.7396
119 L A 0.0000
120 T A 0.0000
121 K A -1.2632
122 Y A -0.8630
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 -0.5244
131 L A 0.0000
132 R A 0.0000
133 H A -0.5131
134 F A 0.0000
135 D A -1.5682
136 E A -1.7919
137 G A -1.6799
138 N A -2.2134
139 C A -2.1689
140 D A -2.9942
141 T A -1.8186
142 L A 0.0000
143 K A -2.3776
144 E A -2.8089
145 I A 0.0000
146 L A 0.0000
147 V A -1.8063
148 T A -1.3248
149 Y A -0.9378
150 N A -1.7609
151 C A 0.0000
152 C A -2.0284
153 D A -3.4345
154 D A -3.9868
155 D A -3.7035
156 Y A -2.8052
157 F A -2.6917
158 N A -3.3018
159 K A -3.3870
160 K A -3.4603
161 D A -2.9672
162 W A 0.0000
163 Y A -1.2044
164 D A -1.4342
165 F A 0.0000
166 V A -1.1520
167 E A -2.4259
168 N A -1.9828
169 P A -1.6099
170 D A -1.6646
171 I A 0.0000
172 L A -1.1615
173 R A -2.1173
174 V A 0.0000
175 Y A 0.0000
176 A A -1.7496
177 N A -2.2046
178 L A 0.0000
179 G A 0.0000
180 E A -2.5610
181 R A -1.9455
182 V A 0.0000
183 R A -1.3616
184 Q A -1.4263
185 A A 0.0000
186 L A 0.0000
187 L A -0.3301
188 K A -0.6642
189 T A 0.0000
190 V A 0.0000
191 Q A -0.9207
192 F A 0.0000
193 C A 0.0000
194 D A -1.5278
195 A A -1.6225
196 M A 0.0000
197 R A -1.9999
198 N A -2.0989
199 A A -0.9717
200 G A 0.0000
201 I A 0.0000
202 V A 1.1659
203 G A 0.0000
204 V A 0.7303
205 L A 0.0000
206 T A -0.0059
207 L A 0.0000
208 D A -0.4052
209 N A -0.6529
210 Q A 0.0000
211 D A 0.0000
212 L A 0.0000
213 N A -1.2263
214 G A 0.0000
215 N A -1.0226
216 W A 0.0000
217 Y A 0.0000
218 D A -2.0219
219 F A 0.0000
220 G A -1.8555
221 D A -1.7985
222 F A 0.0000
223 I A 0.8535
224 Q A -0.1317
225 T A -0.0330
226 T A -0.8721
227 P A -1.3823
228 G A -1.5529
229 S A -0.7682
230 G A 0.0000
231 V A 1.3545
232 P A 0.0000
233 V A 1.0201
234 V A 0.0000
235 D A -0.6011
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 -0.2855
248 T A 0.0000
249 R A -1.7304
250 A A 0.0000
251 L A 0.0000
252 T A -0.6750
253 A A 0.0000
254 E A 0.0000
255 S A 0.2192
256 H A 0.0000
257 V A 0.2464
258 D A -1.3721
259 T A -0.7421
260 D A -0.9803
261 L A 0.0511
262 T A -0.4061
263 K A -0.9880
264 P A -0.2319
265 Y A 0.8893
266 I A 0.1430
267 K A -1.0360
268 W A -0.4010
269 D A -0.9684
270 L A 1.0553
271 L A 1.3718
272 K A -0.1168
273 Y A 0.0706
274 D A -1.2727
275 F A 0.0000
276 T A -1.4495
277 E A -2.3684
278 E A -2.0162
279 R A 0.0000
280 L A -1.2529
281 K A -2.7734
282 L A 0.0000
283 F A -1.6376
284 D A -2.8267
285 R A -2.1126
286 Y A 0.0000
287 F A 0.0000
288 K A -2.3861
289 Y A -1.1941
290 W A 0.0000
291 D A -2.0593
292 Q A -1.3239
293 T A -0.7005
294 Y A 0.0000
295 H A -0.3300
296 P A -0.5266
297 N A -0.5453
298 C A 0.0000
299 V A 0.3454
300 N A -0.6560
301 C A 0.0000
302 L A 0.8576
303 D A -0.5934
304 D A 0.0000
305 R A -0.5247
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 -0.3696
320 V A 0.0000
321 F A 0.0000
322 P A -0.1192
323 P A -0.0480
324 T A 0.5257
325 S A 0.0000
326 F A -0.0971
327 G A 0.2222
328 P A 0.2228
329 L A 0.6082
330 V A 0.8282
331 R A -1.0264
332 K A -1.1959
333 I A 0.0000
334 F A 0.2532
335 V A 0.0000
336 D A -1.8699
337 G A -0.2900
338 V A 1.1451
339 P A 0.4467
340 F A 0.8261
341 V A 0.3280
342 V A 0.0000
343 S A 0.2679
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 -0.5217
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 -1.3788
356 N A -1.4898
357 Q A -2.1329
358 D A -1.5843
359 V A -0.8469
360 N A -0.9855
361 L A -0.2793
362 H A -1.1098
363 S A -1.5194
364 S A -1.8269
365 R A -2.5165
366 L A -0.7490
367 S A -0.0808
368 F A 0.8625
369 K A 0.0546
370 E A -0.2688
371 L A 1.1501
372 L A 0.0000
373 V A 0.0000
374 Y A 0.6113
375 A A 0.3231
376 A A 0.0000
377 D A 0.0000
378 P A 0.0000
379 A A 0.0000
380 M A 0.5119
381 H A -0.1815
382 A A 0.0596
383 A A 0.2336
384 S A -0.2738
385 G A -0.5159
386 N A -0.4927
387 L A 1.5031
388 L A 1.4290
389 L A 1.4920
390 D A 0.0449
391 K A -1.7631
392 R A -1.7632
393 T A -0.9437
394 T A -0.6715
395 C A -0.0316
396 F A 1.4374
397 S A 1.2475
398 V A 1.2903
399 A A 0.0000
400 A A 0.1969
401 L A -0.0941
402 T A -0.9429
403 N A -1.8417
404 N A -1.1759
405 V A 0.5004
406 A A 0.4729
407 F A 0.7850
408 Q A -0.7374
409 T A -1.3210
410 V A -1.3956
411 K A -1.9989
412 P A -1.0250
413 G A -0.6446
414 N A -1.0983
415 F A -0.4857
416 N A -1.8420
417 K A -2.7834
418 D A -2.9802
419 F A 0.0000
420 Y A -1.2218
421 D A -2.2176
422 F A -1.2689
423 A A 0.0000
424 V A 0.2732
425 S A -0.3597
426 K A -1.1071
427 G A -0.8683
428 F A -1.0170
429 F A -1.0833
430 K A -2.6120
431 E A -2.9764
432 G A -2.0467
433 S A -1.8514
434 S A -1.2667
435 V A 0.0000
436 E A -2.2987
437 L A -1.3223
438 K A -2.2109
439 H A -1.1219
440 F A 0.1637
441 F A 0.0000
442 F A -0.5735
443 A A -1.1258
444 Q A -2.2339
445 D A -2.4240
446 G A -1.3184
447 N A -1.7760
448 A A 0.0000
449 A A -1.1063
450 I A 0.0000
451 S A -0.7546
452 D A 0.0000
453 Y A 0.0000
454 D A -0.6691
455 Y A -0.2750
456 Y A 0.0000
457 R A -1.6060
458 Y A -0.6679
459 N A -0.6636
460 L A -0.1932
461 P A -0.2189
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 -0.5591
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 -0.7768
475 V A 0.0000
476 V A 0.0000
477 D A -1.1028
478 K A -1.3267
479 Y A 0.0000
480 F A 0.0000
481 D A -2.0473
482 C A -0.6609
483 Y A 0.0000
484 D A -2.3431
485 G A -1.4097
486 G A -0.5785
487 C A -0.1941
488 I A 0.0000
489 N A -2.1408
490 A A 0.0000
491 N A -1.9339
492 Q A -1.5101
493 V A 0.0394
494 I A 1.4900
495 V A 0.9163
496 N A -1.2563
497 N A -2.8421
498 L A -2.6682
499 D A -3.9627
500 K A -3.9905
501 S A -2.5291
502 A A 0.0000
503 G A 0.0000
504 F A -0.4919
505 P A 0.0000
506 F A 0.0000
507 N A -1.9093
508 K A -1.7672
509 W A -0.1593
510 G A -1.5912
511 K A -3.1485
512 A A -2.6097
513 R A -2.9858
514 L A -1.0246
515 Y A 0.0000
516 Y A -0.6649
517 D A -1.6780
518 S A -0.7825
519 M A 0.0000
520 S A -0.9835
521 Y A -0.8413
522 E A -2.1875
523 D A -1.4965
524 Q A 0.0000
525 D A -1.8706
526 A A -0.9695
527 L A 0.0000
528 F A 0.0000
529 A A -0.5569
530 Y A -0.7033
531 T A 0.0000
532 K A -0.8725
533 R A -1.9383
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 -0.5141
542 M A -0.4090
543 N A -1.1611
544 L A -1.1384
545 K A -1.4123
546 Y A -0.7969
547 A A -0.1893
548 I A -0.2321
549 S A -1.2201
550 A A -1.5667
551 K A -2.7999
552 N A -2.8976
553 R A -3.3474
554 A A 0.0000
555 R A -2.6102
556 T A -1.3451
557 V A -0.3713
558 A A -0.2879
559 G A -0.7320
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 -0.1145
566 M A 0.2430
567 T A 0.0000
568 N A 0.0000
569 R A 0.0718
570 Q A 0.0000
571 F A 0.0000
572 H A 0.0000
573 Q A 0.0000
574 K A -1.4619
575 L A 0.0000
576 L A -1.0929
577 K A -1.7576
578 S A -1.3608
579 I A 0.0000
580 A A -0.9726
581 A A -0.8596
582 T A -1.1763
583 R A -2.2531
584 G A -1.6951
585 A A -0.6141
586 T A 0.0000
587 V A 0.0000
588 V A 0.0000
589 I A -0.2782
590 G A -0.8119
591 T A -0.7385
592 S A -0.2794
593 K A -0.3693
594 F A 0.5387
595 Y A 0.3902
596 G A -0.2582
597 G A -0.9436
598 W A 0.0000
599 H A -0.8453
600 N A -2.1114
601 M A -1.4977
602 L A 0.0000
603 K A -2.1120
604 T A -1.6940
605 V A 0.0000
606 Y A 0.0000
607 S A -2.2019
608 D A -3.1643
609 V A 0.0000
610 E A -2.8411
611 N A -1.6324
612 P A -1.3577
613 H A -0.8619
614 L A 0.0000
615 M A 0.0000
616 G A 0.0000
617 W A 0.0000
618 D A -1.6850
619 Y A 0.0000
620 P A -0.8821
621 K A -0.9742
622 C A -0.9905
623 D A -1.2242
624 R A 0.0000
625 A A 0.0000
626 M A 0.0000
627 P A 0.0000
628 N A -0.1998
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 -0.0714
636 L A 0.0000
637 V A 0.0000
638 L A 0.0000
639 A A 0.0000
640 R A -0.7713
641 K A -1.1052
642 H A 0.0000
643 T A -0.1420
644 T A -0.0285
645 C A 0.1287
646 C A 0.0008
647 S A -0.0709
648 L A 0.3239
649 S A -0.3226
650 H A -0.6505
651 R A -0.5561
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 -0.0175
665 E A 0.0000
666 M A 0.0000
667 V A 0.0000
668 M A 0.0342
669 C A 0.0000
670 G A -0.1333
671 G A 0.0000
672 S A 0.0000
673 L A 0.0000
674 Y A 0.0000
675 V A 0.8360
676 K A 0.0000
677 P A -0.0870
678 G A 0.0000
679 G A 0.0000
680 T A 0.0000
681 S A 0.0000
682 S A -0.4242
683 G A -0.6725
684 D A -0.4417
685 A A -0.3402
686 T A 0.0000
687 T A -0.3721
688 A A -0.0448
689 Y A 0.0000
690 A A 0.0000
691 N A -0.4171
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 -0.3568
710 T A -0.9925
711 D A -1.5741
712 G A 0.0000
713 N A -2.6542
714 K A -2.7201
715 I A 0.0000
716 A A -1.5089
717 D A -2.1140
718 K A -2.3204
719 Y A -1.1256
720 V A 0.0000
721 R A -2.6391
722 N A -2.2803
723 L A 0.0000
724 Q A 0.0000
725 H A -1.9116
726 R A -1.9670
727 L A 0.0000
728 Y A 0.0000
729 E A -1.7280
730 C A -1.8345
731 L A 0.0000
732 Y A 0.0000
733 R A -2.0248
734 N A -3.1245
735 R A -3.5646
736 D A -3.1748
737 V A -1.9342
738 D A -2.8552
739 T A -2.0921
740 D A -2.6615
741 F A 0.0000
742 V A 0.0000
743 N A -2.0779
744 E A -1.9058
745 F A 0.0000
746 Y A -1.2556
747 A A -1.4184
748 Y A 0.0000
749 L A 0.0000
750 R A -2.5108
751 K A -3.0782
752 H A -1.9880
753 F A 0.0000
754 S A -1.1359
755 M A 0.0000
756 M A 0.0000
757 I A 0.0000
758 L A 0.2628
759 S A -0.1682
760 D A -0.9592
761 D A -0.8932
762 A A 0.0000
763 V A 0.0000
764 V A 0.0000
765 C A 0.0000
766 F A -0.9216
767 N A 0.0000
768 S A -0.7386
769 T A -0.7239
770 Y A -0.6041
771 A A -0.4900
772 S A -0.7999
773 Q A -1.5484
774 G A -0.7896
775 L A 0.0000
776 V A 0.0000
777 A A 0.0000
778 S A -0.5065
779 I A -0.7576
780 K A -1.7172
781 N A -0.9425
782 F A 0.0000
783 K A 0.0000
784 S A -0.6133
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 -1.3748
796 E A -1.8849
797 A A -1.2322
798 K A -2.0829
799 C A -1.4620
800 W A -1.0453
801 T A -0.5119
802 E A -1.2871
803 T A -1.0576
804 D A -1.4246
805 L A -0.9584
806 T A -0.7168
807 K A -2.0233
808 G A 0.0000
809 P A 0.0000
810 H A -2.1430
811 E A -1.9919
812 F A 0.0000
813 C A -0.3689
814 S A -0.9123
815 Q A -1.1281
816 H A -1.4061
817 T A -0.8133
818 M A -0.2279
819 L A -0.1067
820 V A 0.0000
821 K A -2.3734
822 Q A -2.2042
823 G A -2.3668
824 D A -3.1412
825 D A -2.7108
826 Y A -0.6147
827 V A -0.5334
828 Y A 0.0000
829 L A 0.0000
830 P A 0.0000
831 Y A -0.4939
832 P A 0.0000
833 D A -1.5043
834 P A 0.0000
835 S A 0.0000
836 R A -1.6758
837 I A 0.0000
838 L A 0.0000
839 G A 0.0000
840 A A -0.2490
841 G A 0.0000
842 C A 0.0000
843 F A -0.1111
844 V A 0.0000
845 D A -1.1892
846 D A -1.6165
847 I A 0.3290
848 V A 0.0000
849 K A -2.1061
850 T A -1.4624
851 D A -1.8050
852 G A -1.4124
853 T A -0.6303
854 L A 0.0631
855 M A -0.4694
856 I A 0.0000
857 E A -1.4919
858 R A -0.8740
859 F A 0.0000
860 V A -0.3819
861 S A -0.7386
862 L A 0.0000
863 A A 0.0000
864 I A 0.0560
865 D A -0.3860
866 A A 0.0000
867 Y A -0.1716
868 P A 0.0000
869 L A 0.0000
870 T A -0.9430
871 K A -1.0606
872 H A -0.9231
873 P A -1.1296
874 N A -1.6618
875 Q A -2.1999
876 E A -2.1178
877 Y A -1.5064
878 A A 0.0000
879 D A -1.9271
880 V A 0.0000
881 F A 0.0000
882 H A -1.6911
883 L A 0.0000
884 Y A 0.0000
885 L A -1.3020
886 Q A -2.1357
887 Y A 0.0000
888 I A 0.0000
889 R A -2.7471
890 K A -2.5664
891 L A 0.0000
892 H A -1.9608
893 D A -2.8797
894 E A -2.4285
895 L A -0.1360
911 N A -2.2616
912 T A -1.8543
913 S A -1.6436
914 R A -2.3895
915 Y A -1.3960
916 W A -1.8300
917 E A -2.3832
918 P A -1.8214
919 E A -2.6725
920 F A -1.6340
921 Y A 0.0000
922 E A -1.0400
923 A A -0.3610
924 M A 0.1373
925 Y A 0.0000
926 T A -0.0697
927 P A 0.2522
928 H A -0.3990
929 T A 0.5539
930 V A 2.0057
931 L A 1.7419
932 Q A 0.0480
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Laboratory of Theory of Biopolymers 2018