Project name: sup35_AC_non-pH

Status: done

Started: 2024-02-22 16:42:13
Chain sequence(s) A: MSDSNQGNNQQNYQQYSQNGNQQQGNNRYQGYQAYNAQAQPAGGYYQNYQGYSGYQQGGYQQYNPDAGYQQQYNPQGGYQQYNPQGGYQQQFNPQGGRGNYKNFNYNNNLQGYQAGFQPQSQGMSLNDFQKQQKQAAPKPKKTLKLVSSSGIKLANATKKVGTKPAESDKKEEEKSAETKEPTKEPTKVEEPVKKEEKPVQTEEKTEEKSELPKVEDLKISESTHNTNNANVTSADALIKEQEEEVDDEVVNDMFGGKDHVSLIFMGHVDAGKSTMGGNLLYLTGSVDKRTIEKYEREAKDAGRQGWYLSWVMDTNKEERNDGKTIEVGKAYFETEKRRYTILDAPGHKMYVSEMIGGASQADVGVLVISARKGEYETGFERGGQTREHALLAKTQGVNKMVVVVNKMDDPTVNWSKERYDQCVSNVSNFLRAIGYNIKTDVVFMPVSGYSGANLKDHVDPKECPWYTGPTLLEYLDTMNHVDRHINAPFMLPIAAKMKDLGTIVEGKIESGHIKKGQSTLLMPNKTAVEIQNIYNETENEVDMAMCGEQVKLRIKGVEEEDISPGFVLTSPKNPIKSVTKFVAQIAIVELKSIIAAGFSCVMHVHTAIEEVHIVKLLHKLEKGTNRKSKKPPAFAKKGMKVIAVLETEAPVCVETYQDYPQLGRFTLRDQGTTIAIGKIVKIAE
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage A:

MSDSNQGNNQQNYQQYSQNGNQQQGNNRYQGYQAYNAQAQPAGGYYQNYQGYSGYQQGGYQQYNPDAGYQQQYNPQGGYQQYNPQGGYQQQFNPQGGRGNYKNFNYNNNLQGYQAGFQPQSQGMSLNDFQKQQKQAAPKPKKTLKLVSSSGIKLANATKKVGTKPAESDKKEEEKSAETKEPTKEPTKVEEPVKKEEKPVQTEEKTEEKSELPKVEDLKISESTHNTN

NANVTSADALIKEQEEEVDDEVVNDMFGGKDHVSLIFMGHVDAGKSTMGGNLLYLTGSVDKRTIEKYEREAKDAGRQGWYLSWVMDTNKEERNDGKTIEVGKAYFETEKRRYTILDAPGHKMYVSEMIGGASQADVGVLVISARKGEYETGFERGGQTREHALLAKTQGVNKMVVVVNKMDDPTVNWSKERYDQCVSNVSNFLRAIGYNIKTDVVFMPVSGYSGANLKDHVDPKECPWYTGPTLLEYLDTMNHVDRHINAPFMLPIAAKMKDLGTIVEGKIESGHIKKGQSTLLMPNKTAVEIQNIYNETENEVDMAMCGEQVKLRIKGVEEEDISPGFVLTSPKNPIKSVTKFVAQIAIVELKSIIAAGFSCVMHVHTAIEEVHIVKLLHKLEKGTNRKSKKPPAFAKKGMKVIAVLETEAPVCVETYQDYPQLGRFTLRDQGTTIAIGKIVKIAE
(Red indicates removed residues)
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]       PDB:      Running AlphaCutter                                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:10)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:31)
[INFO]       Movie:    Creting movie with webm format                                              (00:04:31)
[CRITICAL]   ffmpeg:   OSError while launching ffmpeg. Perhaps it's not installed?                 (00:04:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:34)
Show buried residues

Minimal score value
-5.0322
Maximal score value
1.3192
Average score
-1.0428
Total score value
-476.5391

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
229 N A -1.2604
230 A A -0.7104
231 N A -0.7894
232 V A 0.5257
233 T A -0.3371
234 S A -0.5546
235 A A -0.8963
236 D A -1.8489
237 A A -1.5346
238 L A -2.0374
239 I A -2.1868
240 K A -3.7244
241 E A -4.0590
242 Q A -3.6137
243 E A -4.4949
244 E A -4.6789
245 E A -4.2482
246 V A -3.1994
247 D A -3.9734
248 D A -3.9030
249 E A -3.4661
250 V A -1.8882
251 V A -1.7626
252 N A -2.9249
253 D A -2.5951
254 M A -1.0002
255 F A -0.6651
256 G A -1.4923
257 G A -2.0782
258 K A -1.9077
259 D A -1.1460
260 H A 0.0000
261 V A 0.0000
262 S A 0.0000
263 L A 0.0000
264 I A 0.0000
265 F A 0.0000
266 M A 0.0000
267 G A 0.0000
268 H A -0.8971
269 V A -0.9938
270 D A -1.9410
271 A A 0.0000
272 G A -0.4723
273 K A 0.0000
274 S A -0.2224
275 T A 0.0000
276 M A 0.0000
277 G A 0.0000
278 G A 0.0000
279 N A 0.0000
280 L A 0.0000
281 L A 0.0000
282 Y A -0.0813
283 L A -0.0005
284 T A -0.3330
285 G A -0.8843
286 S A -0.7003
287 V A -0.9741
288 D A -2.7627
289 K A -3.5917
290 R A -3.8476
291 T A -2.7799
292 I A 0.0000
293 E A -4.0574
294 K A -4.1233
295 Y A -3.2045
296 E A -4.0276
297 R A -5.0322
298 E A -4.6268
299 A A 0.0000
300 K A -4.7637
301 D A -4.1662
302 A A -2.9996
303 G A -2.6795
304 R A -3.1004
305 Q A -3.2808
306 G A -1.2415
307 W A -0.7985
308 Y A -1.4532
309 L A 0.0000
310 S A 0.1221
311 W A 0.0000
312 V A 0.3153
313 M A 0.0000
314 D A 0.0000
315 T A -1.2953
316 N A -2.4180
317 K A -3.5497
318 E A -3.8919
319 E A 0.0000
320 R A -2.8899
321 N A -3.6562
322 D A -3.4275
323 G A -2.4109
324 K A -2.1453
325 T A 0.0000
326 I A -1.0870
327 E A -1.8706
328 V A -0.9102
329 G A -0.8093
330 K A -1.0424
331 A A -0.3206
332 Y A -0.3025
333 F A 0.0000
334 E A -1.9018
335 T A -2.1124
336 E A -2.8078
337 K A -2.7665
338 R A 0.0000
339 R A -1.3640
340 Y A 0.0000
341 T A 0.0000
342 I A 0.0000
343 L A 0.0000
344 D A 0.0000
345 A A 0.0000
346 P A 0.0000
347 G A 0.0000
348 H A -0.6867
349 K A -1.0176
350 M A 0.1522
351 Y A -0.2474
352 V A 0.0000
353 S A -0.3617
354 E A -1.0325
355 M A 0.0000
356 I A 0.0000
357 G A -0.3366
358 G A 0.0000
359 A A 0.0000
360 S A 0.0000
361 Q A 0.0000
362 A A 0.0000
363 D A -0.4178
364 V A 0.0000
365 G A 0.0000
366 V A 0.0000
367 L A 0.0000
368 V A 0.0000
369 I A 0.0000
370 S A 0.0000
371 A A 0.0000
372 R A -2.3514
373 K A -2.5883
374 G A -1.9047
375 E A -1.9060
376 Y A 0.0000
377 E A -2.3050
378 T A -2.0505
379 G A 0.0000
380 F A -1.9393
381 E A -3.1767
382 R A -3.0270
383 G A -2.1550
384 G A 0.0000
385 Q A 0.0000
386 T A 0.0000
387 R A -1.5010
388 E A -1.0849
389 H A 0.0000
390 A A 0.0000
391 L A -0.0162
392 L A 0.0000
393 A A 0.0000
394 K A -0.6132
395 T A 0.0000
396 Q A 0.0000
397 G A -0.7699
398 V A 0.0000
399 N A -1.6822
400 K A -1.1493
401 M A 0.0000
402 V A 0.0000
403 V A 0.0000
404 V A 0.0000
405 V A 0.0000
406 N A 0.0000
407 K A 0.0000
408 M A 0.0000
409 D A -1.4798
410 D A 0.0000
411 P A -0.9656
412 T A -1.1877
413 V A 0.0000
414 N A -2.1247
415 W A 0.0000
416 S A -1.8758
417 K A -2.2310
418 E A -2.7482
419 R A 0.0000
420 Y A 0.0000
421 D A -2.2241
422 Q A -2.0318
423 C A 0.0000
424 V A -0.8483
425 S A -1.2199
426 N A -1.3953
427 V A 0.0000
428 S A -1.3961
429 N A -1.8613
430 F A -1.1114
431 L A 0.0000
432 R A -2.0192
433 A A -0.9162
434 I A -0.4585
435 G A -0.8418
436 Y A 0.0000
437 N A -1.7410
438 I A -1.3218
439 K A -1.7391
440 T A -1.1983
441 D A -1.1685
442 V A 0.0000
443 V A 0.2662
444 F A 0.4425
445 M A 0.0000
446 P A 0.0000
447 V A 0.0000
448 S A 0.0000
449 G A 0.0000
450 Y A 0.5617
451 S A 0.0523
452 G A 0.0000
453 A A -1.1014
454 N A 0.0000
455 L A 0.0000
456 K A -2.1333
457 D A -2.9164
458 H A -2.3967
459 V A 0.0000
460 D A -2.9204
461 P A -2.3886
462 K A -3.1358
463 E A -3.4271
464 C A 0.0000
465 P A -1.4503
466 W A -0.4611
467 Y A -0.3062
468 T A -0.1826
469 G A -0.2638
470 P A -0.8748
471 T A 0.0000
472 L A 0.0000
473 L A 0.0000
474 E A -1.4880
475 Y A -0.3767
476 L A 0.0000
477 D A -1.3910
478 T A -0.8942
479 M A -0.8445
480 N A -1.7974
481 H A -1.8537
482 V A -1.2472
483 D A -2.2446
484 R A -1.6398
485 H A -1.4240
486 I A -0.8062
487 N A -1.9633
488 A A 0.0000
489 P A -0.5463
490 F A 0.0000
491 M A 0.0000
492 L A 0.0000
493 P A 0.0000
494 I A 0.0000
495 A A -0.1166
496 A A -0.2798
497 K A -1.2982
498 M A -1.4044
499 K A -2.7120
500 D A -1.7543
501 L A 0.2695
502 G A -1.3974
503 T A 0.0000
504 I A 0.0000
505 V A 0.0000
506 E A 0.0000
507 G A 0.0000
508 K A 0.0000
509 I A 0.0000
510 E A 0.0000
511 S A 0.0000
512 G A 0.0000
513 H A 0.0000
514 I A 0.0000
515 K A -1.8636
516 K A -2.6475
517 G A -2.1869
518 Q A -1.7043
519 S A -1.4513
520 T A 0.0000
521 L A 0.0000
522 L A 0.0000
523 M A 0.0000
524 P A -1.3439
525 N A -2.3381
526 K A -2.3594
527 T A -1.4929
528 A A -1.1623
529 V A 0.0000
530 E A -2.4044
531 I A 0.0000
532 Q A -1.8933
533 N A -1.8900
534 I A 0.0000
535 Y A -2.1277
536 N A -1.9031
537 E A -1.5521
538 T A -1.6468
539 E A -2.9843
540 N A -2.8999
541 E A -2.9137
542 V A -2.0365
543 D A -2.5432
544 M A 0.0000
545 A A 0.0000
546 M A 0.0000
547 C A 0.0000
548 G A 0.0000
549 E A 0.0000
550 Q A 0.0000
551 V A 0.0000
552 K A -1.4581
553 L A 0.0000
554 R A -1.3864
555 I A 0.0000
556 K A -2.8247
557 G A -1.9329
558 V A 0.0000
559 E A -3.8210
560 E A -3.3940
561 E A -3.6866
562 D A -3.5438
563 I A 0.0000
564 S A -0.7365
565 P A 0.0816
566 G A 0.3257
567 F A 0.0623
568 V A 0.0000
569 L A 0.0000
570 T A 0.0000
571 S A -1.0094
572 P A -1.4711
573 K A -2.0746
574 N A -1.5763
575 P A -1.3763
576 I A 0.0000
577 K A -1.4073
578 S A -1.3079
579 V A 0.0000
580 T A -1.5114
581 K A -1.9004
582 F A 0.0000
583 V A -0.6786
584 A A 0.0000
585 Q A -0.6247
586 I A 0.0000
587 A A -0.5275
588 I A 0.0000
589 V A -0.5931
590 E A -1.7615
591 L A -1.6476
592 K A -2.0989
593 S A -0.9802
594 I A 0.3651
595 I A 0.0000
596 A A 0.3786
597 A A -0.2371
598 G A -0.6073
599 F A 0.0415
600 S A -0.3788
601 C A 0.0000
602 V A 0.1038
603 M A 0.0000
604 H A 0.0000
605 V A 0.0000
606 H A 0.0000
607 T A 0.0000
608 A A 0.0000
609 I A 1.3192
610 E A -0.3922
611 E A -1.4948
612 V A 0.0000
613 H A -1.2019
614 I A 0.0000
615 V A -0.6816
616 K A -1.3614
617 L A 0.0000
618 L A -1.1430
619 H A -2.4678
620 K A -2.7650
621 L A 0.0000
622 E A -3.3997
623 K A -3.0538
624 G A -2.0539
625 T A -2.2919
626 N A -3.3146
627 R A -4.1027
628 K A -4.0203
629 S A -3.3059
630 K A -3.3625
631 K A -3.0323
632 P A -1.8706
633 P A -0.7923
634 A A 0.0466
635 F A 0.8719
636 A A 0.0000
637 K A -1.7628
638 K A -2.5382
639 G A -1.5606
640 M A -1.4224
641 K A -1.7681
642 V A 0.0000
643 I A 0.0000
644 A A 0.0000
645 V A 0.0000
646 L A 0.0000
647 E A -2.0986
648 T A 0.0000
649 E A -2.6012
650 A A -1.4670
651 P A -1.2252
652 V A 0.0000
653 C A 0.0000
654 V A 0.0000
655 E A -1.2493
656 T A -1.4192
657 Y A -1.2617
658 Q A -2.1342
659 D A -2.2310
660 Y A -1.0964
661 P A -1.0015
662 Q A -0.8389
663 L A 0.0000
664 G A 0.0000
665 R A -0.4805
666 F A 0.0000
667 T A 0.0000
668 L A 0.0000
669 R A 0.0000
670 D A -0.9574
671 Q A -1.4346
672 G A -1.1019
673 T A -1.2443
674 T A 0.0000
675 I A 0.0000
676 A A 0.0000
677 I A 0.2987
678 G A 0.0000
679 K A -0.9078
680 I A 0.0000
681 V A -0.8914
682 K A -1.7603
683 I A -1.1505
684 A A -1.4496
685 E A -2.2210
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