Project name: 39_exp_3mer

Status: done

Started: 2026-11-11 18:44:02
Settings
Chain sequence(s) GADGVGSSSGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISNGTSGGSTNDNTYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTQNEGTKTIANNLTSTIQVFTDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFEFSYQFEDVPFHSSYAHSQSLDRLMNPLIDQYLYYLSRTQSTGGTQGTQQLLFSQAGPANMSAQAKNWLPGPCYRQQRVSTTLSQNNNSNFAWTGATKYHLNGRDSLVNPGVAMATHKDDEERFFPSSGVLMFGKQGAGRDNVDYSSVMLTSEEEIKTTNPVATEQYGVVADNLQQTNTGPIVGNVNSQGALPGMVWQNRDVYLQGPIWAKIPHTDGNFHPSPLMGGFGLKHPPPQILIKNTPVPADPPTTFSQAKLASFITQYSTGQVSVEIEWELQKENSKRWNPEIQYTSNYYKSTNVDFAVNTEGTYSEPRPIGTRYLTRNLGADGVGSSSGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISNGTSGGSTNDNTYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTQNEGTKTIANNLTSTIQVFTDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFEFSYQFEDVPFHSSYAHSQSLDRLMNPLIDQYLYYLSRTQSTGGTQGTQQLLFSQAGPANMSAQAKNWLPGPCYRQQRVSTTLSQNNNSNFAWTGATKYHLNGRDSLVNPGVAMATHKDDEERFFPSSGVLMFGKQGAGRDNVDYSSVMLTSEEEIKTTNPVATEQYGVVADNLQQTNTGPIVGNVNSQGALPGMVWQNRDVYLQGPIWAKIPHTDGNFHPSPLMGGFGLKHPPPQILIKNTPVPADPPTTFSQAKLASFITQYSTGQVSVEIEWELQKENSKRWNPEIQYTSNYYKSTNVDFAVNTEGTYSEPRPIGTRYLTRNLGADGVGSSSGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISNGTSGGSTNDNTYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTQNEGTKTIANNLTSTIQVFTDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFEFSYQFEDVPFHSSYAHSQSLDRLMNPLIDQYLYYLSRTQSTGGTQGTQQLLFSQAGPANMSAQAKNWLPGPCYRQQRVSTTLSQNNNSNFAWTGATKYHLNGRDSLVNPGVAMATHKDDEERFFPSSGVLMFGKQGAGRDNVDYSSVMLTSEEEIKTTNPVATEQYGVVADNLQQTNTGPIVGNVNSQGALPGMVWQNRDVYLQGPIWAKIPHTDGNFHPSPLMGGFGLKHPPPQILIKNTPVPADPPTTFSQAKLASFITQYSTGQVSVEIEWELQKENSKRWNPEIQYTSNYYKSTNVDFAVNTEGTYSEPRPIGTRYLTRNL input PDB
Selected Chain(s) A,L,G
Distance of aggregation 10 Å
FoldX usage No
pH calculations 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 all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:08)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/949de7c4a39ba5/tmp/folded.pdb                 (00:00:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:07)
Show buried residues

Minimal score value
-3.3152
Maximal score value
1.7238
Average score
-0.4398
Total score value
-687.396

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
218 G A -1.0755
219 A A -1.0783
220 D A -1.7418
221 G A -0.7854
222 V A 0.7447
223 G A -0.2047
224 S A -0.5711
225 S A -1.0290
226 S A -1.3530
227 G A -1.3208
228 N A -1.1479
229 W A -0.2297
230 H A -1.1511
231 C A -0.9026
232 D A -1.7800
233 S A -0.7262
234 T A 0.0934
235 W A 0.6456
236 L A 1.0944
237 G A -0.5128
238 D A -1.4754
239 R A -0.8066
240 V A 0.0000
241 I A 0.0412
242 T A 0.0000
243 T A -0.6224
244 S A 0.0000
245 T A 0.0000
246 R A 0.0000
247 T A 0.4945
248 W A 0.0000
249 A A 0.6418
250 L A 0.0000
251 P A 0.2531
252 T A -0.3210
253 Y A -0.2980
254 N A -0.7715
255 N A -1.0059
256 H A -0.4498
257 L A -0.0723
258 Y A -0.2407
259 K A -1.1364
260 Q A -1.2859
261 I A -0.4906
262 S A -0.7349
263 N A -0.8648
264 G A -1.1073
265 T A -0.9995
266 S A -0.8293
267 G A -0.9430
268 G A -0.9502
269 S A -0.9868
270 T A -1.0321
271 N A -1.3773
272 D A -1.0221
273 N A 0.0000
274 T A 0.0000
275 Y A -0.3828
276 F A 0.0000
277 G A 0.0000
278 Y A -0.2727
279 S A 0.0000
280 T A 0.0000
281 P A 0.0000
282 W A 0.0000
283 G A 0.0000
284 Y A 0.0000
285 F A 0.0000
286 D A 0.0000
287 F A 0.0000
288 N A 0.0000
289 R A -0.2683
290 F A 0.0000
291 H A 0.0000
292 C A 0.0000
293 H A 0.0000
294 F A 0.0000
295 S A -0.7608
296 P A -0.9817
297 R A -1.8448
298 D A -1.2770
299 W A 0.0000
300 Q A -1.5100
301 R A -1.6426
302 L A 0.0000
303 I A 0.0000
304 N A -1.1843
305 N A -2.2394
306 N A 0.0000
307 W A -1.0067
308 G A 0.0000
309 F A 0.0000
310 R A -0.7096
311 P A 0.0000
312 K A -1.5344
313 R A -1.6134
314 L A 0.0000
315 N A -1.0837
316 F A 0.0000
317 K A -1.8349
318 L A 0.0000
319 F A 0.0000
320 N A -1.3288
321 I A 0.0000
322 Q A -1.0076
323 V A 0.0000
324 K A -0.5741
325 E A -0.0978
326 V A -0.1623
327 T A -1.1480
328 Q A -2.8669
329 N A -3.3102
330 E A -3.3152
331 G A -2.4573
332 T A -2.4984
333 K A -2.5201
334 T A -0.7182
335 I A 0.4804
336 A A 0.0577
337 N A -0.9410
338 N A -0.1496
339 L A 0.9382
340 T A 0.3181
341 S A 0.0000
342 T A -0.2244
343 I A 0.0000
344 Q A -0.4805
345 V A 0.0000
346 F A 0.0000
347 T A -0.5526
348 D A 0.0000
349 S A -1.1716
350 E A -2.1556
351 Y A -0.9807
352 Q A -0.9984
353 L A 0.0000
354 P A 0.0000
355 Y A 0.1629
356 V A 0.0000
357 L A 0.0000
358 G A 0.0000
359 S A -0.1341
360 A A 0.0000
361 H A 0.0000
362 Q A -0.6087
363 G A -0.2235
364 C A -0.1002
365 L A 0.0000
366 P A 0.3059
367 P A 0.0015
368 F A 0.6137
369 P A 0.2634
370 A A 0.1648
371 D A 0.2291
372 V A 1.6620
373 F A 0.0000
374 M A 1.3800
375 I A 0.0000
376 P A 0.0000
377 Q A 0.0903
378 Y A 0.0000
379 G A 0.0000
380 Y A 0.0000
381 L A 0.0000
382 T A 0.0000
383 L A -0.0873
384 N A 0.0000
385 N A -1.1596
386 G A -1.2159
387 S A -1.0665
388 Q A -1.3125
389 A A -0.5800
390 V A -0.1595
391 G A -0.3722
392 R A -0.4238
393 S A -0.2782
394 S A 0.0000
395 F A 0.4038
396 Y A 0.0000
397 C A 0.4901
398 L A 0.0000
399 E A -0.5987
400 Y A 0.6862
401 F A 0.0000
402 P A -0.3770
403 S A -0.5532
404 Q A -0.8722
405 M A -0.3803
406 L A 0.0000
407 R A -1.2331
408 T A -0.8873
409 G A -1.2511
410 N A -1.9179
411 N A -2.3703
412 F A 0.0000
413 E A -1.9640
414 F A -0.7488
415 S A -0.9252
416 Y A -0.8690
417 Q A -1.9914
418 F A 0.0000
419 E A -2.3976
420 D A -2.3242
421 V A 0.0000
422 P A -0.5947
423 F A -0.0673
424 H A 0.0000
425 S A 0.0000
426 S A 0.0000
427 Y A 0.0000
428 A A 0.0000
429 H A 0.0000
430 S A 0.0000
431 Q A 0.0000
432 S A 0.0000
433 L A 0.0000
434 D A 0.0000
435 R A 0.0000
436 L A 0.3028
437 M A 0.0000
438 N A 0.0000
439 P A 0.0000
440 L A 0.4997
441 I A 0.1794
442 D A -0.2969
443 Q A 0.0000
444 Y A 0.0000
445 L A 0.0000
446 Y A 0.0000
447 Y A -0.0841
448 L A 0.0000
449 S A -0.7514
450 R A -1.1087
451 T A 0.0000
452 Q A -1.6054
453 S A -1.3146
454 T A -1.1041
455 G A -0.9690
456 G A -1.2138
457 T A -1.0165
458 Q A -1.7403
459 G A -1.5188
460 T A -1.2485
461 Q A -1.3886
462 Q A -1.1161
463 L A 0.0000
464 L A 0.0000
465 F A 0.0000
466 S A 0.0000
467 Q A -1.1447
468 A A 0.0000
469 G A 0.0000
470 P A -0.2600
471 A A -0.4987
472 N A -0.9339
473 M A 0.0000
474 S A 0.0000
475 A A 0.0000
476 Q A 0.0000
477 A A 0.0000
478 K A -0.2330
479 N A -0.2569
480 W A 0.0000
481 L A 0.0000
482 P A 0.0000
483 G A 0.0000
484 P A 0.0000
485 C A 0.0000
486 Y A 0.0000
487 R A 0.0000
488 Q A 0.0000
489 Q A 0.0000
490 R A -0.3440
491 V A 0.0000
492 S A 0.0000
493 T A -0.4442
494 T A -0.1541
495 L A -0.0921
496 S A -0.6288
497 Q A -1.1093
498 N A 0.0000
499 N A -1.8346
500 N A -2.2520
501 S A -1.4135
502 N A -1.0766
503 F A 0.0000
504 A A 0.0000
505 W A 0.1961
506 T A 0.3027
507 G A 0.0000
508 A A 0.0000
509 T A 0.0000
510 K A -0.3026
511 Y A 0.0000
512 H A -0.6079
513 L A 0.0000
514 N A -0.6544
515 G A -0.7475
516 R A 0.0000
517 D A -0.8230
518 S A 0.0000
519 L A 0.0000
520 V A 0.0000
521 N A 0.0000
522 P A 0.0000
523 G A 0.0000
524 V A 0.0000
525 A A -0.0524
526 M A 0.0000
527 A A 0.0000
528 T A 0.0000
529 H A -1.4000
530 K A -1.5960
531 D A -2.0631
532 D A -2.7720
533 E A -2.4499
534 E A -2.8779
535 R A -1.7764
536 F A 0.0000
537 F A 0.0000
538 P A 0.0000
539 S A 0.0000
540 S A 0.0000
541 G A -0.0662
542 V A 0.0000
543 L A 0.0000
544 M A 0.0000
545 F A 0.0000
546 G A -1.2096
547 K A -2.0581
548 Q A -2.0730
549 G A -1.5341
550 A A -1.7862
551 G A -2.1053
552 R A -2.1268
553 D A -2.9391
554 N A -2.4927
555 V A 0.0000
556 D A -2.0594
557 Y A -0.5963
558 S A -0.6778
559 S A -1.1836
560 V A 0.0000
561 M A 0.0000
562 L A 0.2049
563 T A 0.0000
564 S A -0.4455
565 E A 0.0000
566 E A -0.8637
567 E A -0.5356
568 I A 0.0000
569 K A -0.5970
570 T A 0.0000
571 T A 0.0000
572 N A 0.0000
573 P A 0.0000
574 V A 0.0000
575 A A 0.0000
576 T A 0.0000
577 E A -0.7098
578 Q A -0.9291
579 Y A 0.0000
580 G A 0.0000
581 V A -0.5543
582 V A 0.0000
583 A A 0.0000
584 D A -1.1275
585 N A -0.2684
586 L A 0.1828
587 Q A 0.0000
588 Q A -2.0020
589 T A -1.9330
590 N A -2.0366
591 T A -1.0889
592 G A -0.5639
593 P A 0.4935
594 I A 1.7238
595 V A 0.7271
596 G A -0.4197
597 N A -1.6002
598 V A -0.7545
599 N A -0.8841
600 S A -0.2176
601 Q A 0.0000
602 G A 0.0000
603 A A 0.0000
604 L A 0.0000
605 P A -0.2464
606 G A 0.0000
607 M A 0.0000
608 V A 0.0000
609 W A 0.0000
610 Q A 0.0000
611 N A -0.3115
612 R A 0.0000
613 D A 0.0000
614 V A 0.0000
615 Y A 0.0000
616 L A 0.0000
617 Q A 0.0000
618 G A 0.0000
619 P A 0.0000
620 I A 0.0000
621 W A 0.0000
622 A A 0.0000
623 K A -1.0578
624 I A 0.0000
625 P A 0.0000
626 H A -1.2085
627 T A -0.6311
628 D A -0.7027
629 G A 0.0000
630 N A -0.7500
631 F A 0.0000
632 H A -0.5760
633 P A -0.6294
634 S A -0.3669
635 P A 0.0000
636 L A 0.0000
637 M A 0.0000
638 G A 0.0000
639 G A 0.0000
640 F A 0.0000
641 G A -0.7453
642 L A 0.0000
643 K A -2.4413
644 H A -2.2299
645 P A 0.0000
646 P A 0.0000
647 P A 0.0000
648 Q A 0.0000
649 I A 0.0000
650 L A 0.0000
651 I A 0.0000
652 K A 0.0000
653 N A 0.0000
654 T A 0.1008
655 P A 0.1915
656 V A 0.6026
657 P A 0.0804
658 A A -0.3402
659 D A -1.6947
660 P A -0.9974
661 P A -0.3784
662 T A -0.0783
663 T A 0.6725
664 F A 1.4299
665 S A -0.1104
666 Q A -1.1584
667 A A -0.9893
668 K A -1.6799
669 L A -0.4575
670 A A -0.1547
671 S A -0.1112
672 F A 0.7462
673 I A 0.7992
674 T A 0.1650
675 Q A 0.0000
676 Y A -0.0531
677 S A 0.0000
678 T A -0.0566
679 G A 0.0000
680 Q A -0.5397
681 V A 0.0000
682 S A 0.0000
683 V A 0.0000
684 E A -0.8117
685 I A 0.0000
686 E A -0.7570
687 W A 0.0000
688 E A -0.9929
689 L A 0.0000
690 Q A -1.9168
691 K A -3.0585
692 E A -2.4629
693 N A -2.4580
694 S A -1.2721
695 K A -0.1525
696 R A 0.0000
697 W A 1.0773
698 N A 0.0443
699 P A -0.3862
700 E A -0.4829
701 I A -0.1129
702 Q A -0.6717
703 Y A -0.3810
704 T A -0.3639
705 S A -0.2976
706 N A -0.5443
707 Y A 0.8387
708 Y A 0.6478
709 K A -1.0120
710 S A -0.8098
711 T A -0.8198
712 N A -0.6558
713 V A 0.6012
714 D A -0.2740
715 F A 0.0413
716 A A 0.6230
717 V A 0.4553
718 N A -0.6698
719 T A -1.2368
720 E A -2.0220
721 G A -1.1746
722 T A -0.8853
723 Y A 0.0000
724 S A -0.5563
725 E A -0.6793
726 P A -0.9360
727 R A -1.1009
728 P A -0.5835
729 I A 0.0000
730 G A -0.1587
731 T A 0.0000
732 R A 0.0000
733 Y A -0.1363
734 L A 0.0000
735 T A 0.0000
736 R A -0.6489
737 N A -0.3208
738 L A 0.0000
218 G L -1.0758
219 A L -1.0787
220 D L -1.7427
221 G L -0.7867
222 V L 0.7454
223 G L -0.2053
224 S L -0.5712
225 S L -1.0286
226 S L -1.3525
227 G L -1.3196
228 N L -1.1461
229 W L -0.2269
230 H L -1.1459
231 C L -0.8986
232 D L -1.7781
233 S L -0.7257
234 T L 0.0932
235 W L 0.6448
236 L L 1.0935
237 G L -0.5149
238 D L -1.4799
239 R L -0.8070
240 V L 0.0000
241 I L 0.0413
242 T L 0.0000
243 T L -0.6207
244 S L 0.0000
245 T L 0.0000
246 R L 0.0000
247 T L 0.4950
248 W L 0.0000
249 A L 0.6426
250 L L 0.0000
251 P L 0.2540
252 T L -0.3202
253 Y L -0.2970
254 N L -0.7710
255 N L -1.0055
256 H L -0.4497
257 L L -0.0722
258 Y L -0.2408
259 K L -1.1370
260 Q L -1.2867
261 I L -0.4926
262 S L -0.7360
263 N L -0.8662
264 G L -1.1071
265 T L -0.9981
266 S L -0.8289
267 G L -0.9432
268 G L -0.9498
269 S L -0.9849
270 T L -1.0287
271 N L -1.3723
272 D L -1.0186
273 N L 0.0000
274 T L 0.0000
275 Y L -0.3828
276 F L 0.0000
277 G L 0.0000
278 Y L -0.2734
279 S L 0.0000
280 T L 0.0000
281 P L 0.0000
282 W L 0.0000
283 G L 0.0000
284 Y L 0.0000
285 F L 0.0000
286 D L 0.0000
287 F L 0.0000
288 N L 0.0000
289 R L -0.2684
290 F L 0.0000
291 H L 0.0000
292 C L 0.0000
293 H L 0.0000
294 F L 0.0000
295 S L -0.7605
296 P L -0.9814
297 R L -1.8449
298 D L -1.2779
299 W L 0.0000
300 Q L -1.5095
301 R L -1.6426
302 L L 0.0000
303 I L 0.0000
304 N L -1.1845
305 N L -2.2400
306 N L 0.0000
307 W L -1.0078
308 G L 0.0000
309 F L 0.0000
310 R L -0.7096
311 P L 0.0000
312 K L -1.5341
313 R L -1.6133
314 L L 0.0000
315 N L -1.0824
316 F L 0.0000
317 K L -1.8320
318 L L 0.0000
319 F L 0.0000
320 N L -1.3244
321 I L 0.0000
322 Q L -1.0015
323 V L 0.0000
324 K L -0.5746
325 E L -0.0991
326 V L -0.1654
327 T L -1.1497
328 Q L -2.8681
329 N L -3.3100
330 E L -3.3151
331 G L -2.4575
332 T L -2.4983
333 K L -2.5219
334 T L -0.7218
335 I L 0.4726
336 A L 0.0539
337 N L -0.9418
338 N L -0.1498
339 L L 0.9398
340 T L 0.3191
341 S L 0.0000
342 T L -0.2217
343 I L 0.0000
344 Q L -0.4784
345 V L 0.0000
346 F L 0.0000
347 T L -0.5515
348 D L 0.0000
349 S L -1.1721
350 E L -2.1561
351 Y L -0.9813
352 Q L -0.9986
353 L L 0.0000
354 P L 0.0000
355 Y L 0.1634
356 V L 0.0000
357 L L 0.0000
358 G L 0.0000
359 S L -0.1343
360 A L 0.0000
361 H L 0.0000
362 Q L -0.6092
363 G L -0.2245
364 C L -0.1007
365 L L 0.0000
366 P L 0.3195
367 P L 0.0215
368 F L 0.6438
369 P L 0.2653
370 A L 0.1806
371 D L 0.2458
372 V L 1.6624
373 F L 0.0000
374 M L 1.3798
375 I L 0.0000
376 P L 0.0000
377 Q L 0.0899
378 Y L 0.0000
379 G L 0.0000
380 Y L 0.0000
381 L L 0.0000
382 T L 0.0000
383 L L -0.0882
384 N L 0.0000
385 N L -1.1587
386 G L -1.2146
387 S L -1.0663
388 Q L -1.3125
389 A L -0.5798
390 V L -0.1596
391 G L -0.3719
392 R L -0.4239
393 S L -0.2785
394 S L 0.0000
395 F L 0.4031
396 Y L 0.0000
397 C L 0.4897
398 L L 0.0000
399 E L -0.5986
400 Y L 0.6860
401 F L 0.0000
402 P L -0.3761
403 S L -0.5510
404 Q L -0.8669
405 M L -0.3766
406 L L 0.0000
407 R L -1.2262
408 T L -0.8829
409 G L -1.2485
410 N L -1.9154
411 N L -2.3673
412 F L 0.0000
413 E L -1.9573
414 F L -0.7456
415 S L -0.9242
416 Y L -0.8699
417 Q L -1.9916
418 F L 0.0000
419 E L -2.3976
420 D L -2.3242
421 V L 0.0000
422 P L -0.5948
423 F L -0.0675
424 H L 0.0000
425 S L 0.0000
426 S L 0.0000
427 Y L 0.0000
428 A L 0.0000
429 H L 0.0000
430 S L 0.0000
431 Q L 0.0000
432 S L 0.0000
433 L L 0.0000
434 D L 0.0000
435 R L 0.0000
436 L L 0.3048
437 M L 0.0000
438 N L 0.0000
439 P L 0.0000
440 L L 0.5018
441 I L 0.1806
442 D L -0.2959
443 Q L 0.0000
444 Y L 0.0000
445 L L 0.0000
446 Y L 0.0000
447 Y L -0.0836
448 L L 0.0000
449 S L -0.7511
450 R L -1.1082
451 T L 0.0000
452 Q L -1.6052
453 S L -1.3144
454 T L -1.1034
455 G L -0.9689
456 G L -1.2138
457 T L -1.0164
458 Q L -1.7404
459 G L -1.5190
460 T L -1.2489
461 Q L -1.3892
462 Q L -1.1192
463 L L 0.0000
464 L L 0.0000
465 F L 0.0000
466 S L 0.0000
467 Q L -1.1430
468 A L 0.0000
469 G L 0.0000
470 P L -0.2593
471 A L -0.4984
472 N L -0.9338
473 M L 0.0000
474 S L 0.0000
475 A L 0.0000
476 Q L 0.0000
477 A L 0.0000
478 K L -0.2313
479 N L -0.2555
480 W L 0.0000
481 L L 0.0000
482 P L 0.0000
483 G L 0.0000
484 P L 0.0000
485 C L 0.0000
486 Y L 0.0000
487 R L 0.0000
488 Q L 0.0000
489 Q L 0.0000
490 R L -0.3449
491 V L 0.0000
492 S L 0.0000
493 T L -0.4442
494 T L -0.1536
495 L L -0.0917
496 S L -0.6277
497 Q L -1.1065
498 N L 0.0000
499 N L -1.8337
500 N L -2.2517
501 S L -1.4133
502 N L -1.0759
503 F L 0.0000
504 A L 0.0000
505 W L 0.1967
506 T L 0.3030
507 G L 0.0000
508 A L 0.0000
509 T L 0.0000
510 K L -0.3045
511 Y L 0.0000
512 H L -0.6090
513 L L 0.0000
514 N L -0.6548
515 G L -0.7470
516 R L 0.0000
517 D L -0.8248
518 S L 0.0000
519 L L 0.0000
520 V L 0.0000
521 N L 0.0000
522 P L 0.0000
523 G L 0.0000
524 V L 0.0000
525 A L -0.0524
526 M L 0.0000
527 A L 0.0000
528 T L 0.0000
529 H L -1.4007
530 K L -1.5970
531 D L -2.0655
532 D L -2.7732
533 E L -2.4505
534 E L -2.8782
535 R L -1.7762
536 F L 0.0000
537 F L 0.0000
538 P L 0.0000
539 S L 0.0000
540 S L 0.0000
541 G L -0.0661
542 V L 0.0000
543 L L 0.0000
544 M L 0.0000
545 F L 0.0000
546 G L -1.2086
547 K L -2.0540
548 Q L -2.0503
549 G L -1.5336
550 A L -1.7849
551 G L -2.1064
552 R L -2.1288
553 D L -2.9408
554 N L -2.4949
555 V L 0.0000
556 D L -2.0526
557 Y L -0.5932
558 S L -0.6744
559 S L -1.1800
560 V L 0.0000
561 M L 0.0000
562 L L 0.2047
563 T L 0.0000
564 S L -0.4452
565 E L 0.0000
566 E L -0.8631
567 E L -0.5340
568 I L 0.0000
569 K L -0.5967
570 T L 0.0000
571 T L 0.0000
572 N L 0.0000
573 P L 0.0000
574 V L 0.0000
575 A L 0.0000
576 T L 0.0000
577 E L -0.7109
578 Q L -0.9285
579 Y L 0.0000
580 G L 0.0000
581 V L -0.5539
582 V L 0.0000
583 A L 0.0000
584 D L -1.1271
585 N L -0.2667
586 L L 0.1850
587 Q L 0.0000
588 Q L -2.0074
589 T L -1.9360
590 N L -2.0387
591 T L -1.0905
592 G L -0.5648
593 P L 0.4927
594 I L 1.7235
595 V L 0.7253
596 G L -0.4202
597 N L -1.6003
598 V L -0.7548
599 N L -0.8846
600 S L -0.2179
601 Q L 0.0000
602 G L 0.0000
603 A L 0.0000
604 L L 0.0000
605 P L -0.2465
606 G L 0.0000
607 M L 0.0000
608 V L 0.0000
609 W L 0.0000
610 Q L 0.0000
611 N L -0.3116
612 R L 0.0000
613 D L 0.0000
614 V L 0.0000
615 Y L 0.0000
616 L L 0.0000
617 Q L 0.0000
618 G L 0.0000
619 P L 0.0000
620 I L 0.0000
621 W L 0.0000
622 A L 0.0000
623 K L -1.0575
624 I L 0.0000
625 P L 0.0000
626 H L -1.2059
627 T L -0.6301
628 D L -0.7026
629 G L 0.0000
630 N L -0.7521
631 F L 0.0000
632 H L -0.5768
633 P L -0.6304
634 S L -0.3676
635 P L 0.0000
636 L L 0.0000
637 M L 0.0000
638 G L 0.0000
639 G L 0.0000
640 F L 0.0000
641 G L -0.7455
642 L L 0.0000
643 K L -2.4408
644 H L -2.2298
645 P L 0.0000
646 P L 0.0000
647 P L 0.0000
648 Q L 0.0000
649 I L 0.0000
650 L L 0.0000
651 I L 0.0000
652 K L 0.0000
653 N L 0.0000
654 T L 0.1007
655 P L 0.1916
656 V L 0.6033
657 P L 0.0810
658 A L -0.3391
659 D L -1.6942
660 P L -0.9971
661 P L -0.3779
662 T L -0.0783
663 T L 0.6726
664 F L 1.4299
665 S L -0.1099
666 Q L -1.1580
667 A L -0.9882
668 K L -1.6784
669 L L -0.4543
670 A L -0.1538
671 S L -0.1114
672 F L 0.7476
673 I L 0.8026
674 T L 0.1666
675 Q L 0.0000
676 Y L -0.0507
677 S L 0.0000
678 T L -0.0544
679 G L 0.0000
680 Q L -0.5376
681 V L 0.0000
682 S L 0.0000
683 V L 0.0000
684 E L -0.8108
685 I L 0.0000
686 E L -0.7558
687 W L 0.0000
688 E L -0.9944
689 L L 0.0000
690 Q L -1.9188
691 K L -3.0613
692 E L -2.4662
693 N L -2.4595
694 S L -1.2725
695 K L -0.1519
696 R L 0.0000
697 W L 1.0784
698 N L 0.0463
699 P L -0.3852
700 E L -0.4825
701 I L -0.1129
702 Q L -0.6720
703 Y L -0.3816
704 T L -0.3642
705 S L -0.2984
706 N L -0.5447
707 Y L 0.8387
708 Y L 0.6480
709 K L -1.0113
710 S L -0.8086
711 T L -0.8175
712 N L -0.6519
713 V L 0.6010
714 D L -0.2606
715 F L 0.0675
716 A L 0.6610
717 V L 0.5062
718 N L -0.6411
719 T L -1.2234
720 E L -2.0063
721 G L -1.1453
722 T L -0.8254
723 Y L -0.1799
724 S L -0.4962
725 E L -0.6516
726 P L -0.9227
727 R L -1.1011
728 P L -0.5835
729 I L 0.0000
730 G L -0.1583
731 T L 0.0000
732 R L 0.0000
733 Y L -0.1363
734 L L 0.0000
735 T L 0.0000
736 R L -0.6492
737 N L -0.3204
738 L L 0.0000
218 G G -1.0754
219 A G -1.0783
220 D G -1.7418
221 G G -0.7848
222 V G 0.7457
223 G G -0.2049
224 S G -0.5708
225 S G -1.0281
226 S G -1.3519
227 G G -1.3197
228 N G -1.1471
229 W G -0.2292
230 H G -1.1504
231 C G -0.9011
232 D G -1.7795
233 S G -0.7262
234 T G 0.0931
235 W G 0.6448
236 L G 1.0927
237 G G -0.5156
238 D G -1.4816
239 R G -0.8100
240 V G 0.0000
241 I G 0.0401
242 T G 0.0000
243 T G -0.6224
244 S G 0.0000
245 T G 0.0000
246 R G 0.0000
247 T G 0.4956
248 W G 0.0000
249 A G 0.6416
250 L G 0.0000
251 P G 0.2530
252 T G -0.3210
253 Y G -0.2976
254 N G -0.7706
255 N G -1.0056
256 H G -0.4499
257 L G -0.0712
258 Y G -0.2383
259 K G -1.1315
260 Q G -1.2833
261 I G -0.4896
262 S G -0.7347
263 N G -0.8660
264 G G -1.1073
265 T G -0.9981
266 S G -0.8289
267 G G -0.9433
268 G G -0.9499
269 S G -0.9861
270 T G -1.0299
271 N G -1.3726
272 D G -1.0205
273 N G 0.0000
274 T G 0.0000
275 Y G -0.3823
276 F G 0.0000
277 G G 0.0000
278 Y G -0.2712
279 S G 0.0000
280 T G 0.0000
281 P G 0.0000
282 W G 0.0000
283 G G 0.0000
284 Y G 0.0000
285 F G 0.0000
286 D G 0.0000
287 F G 0.0000
288 N G 0.0000
289 R G -0.2683
290 F G 0.0000
291 H G 0.0000
292 C G 0.0000
293 H G 0.0000
294 F G 0.0000
295 S G -0.7576
296 P G -0.9773
297 R G -1.8360
298 D G -1.2717
299 W G 0.0000
300 Q G -1.5046
301 R G -1.6366
302 L G 0.0000
303 I G 0.0000
304 N G -1.1830
305 N G -2.2382
306 N G 0.0000
307 W G -1.0069
308 G G 0.0000
309 F G 0.0000
310 R G -0.7103
311 P G 0.0000
312 K G -1.5347
313 R G -1.6137
314 L G 0.0000
315 N G -1.0841
316 F G 0.0000
317 K G -1.8350
318 L G 0.0000
319 F G 0.0000
320 N G -1.3257
321 I G 0.0000
322 Q G -1.0065
323 V G 0.0000
324 K G -0.5759
325 E G -0.0982
326 V G -0.1629
327 T G -1.1476
328 Q G -2.8671
329 N G -3.3103
330 E G -3.3152
331 G G -2.4574
332 T G -2.4983
333 K G -2.5201
334 T G -0.7186
335 I G 0.4796
336 A G 0.0569
337 N G -0.9418
338 N G -0.1503
339 L G 0.9389
340 T G 0.3191
341 S G 0.0000
342 T G -0.2222
343 I G 0.0000
344 Q G -0.4798
345 V G 0.0000
346 F G 0.0000
347 T G -0.5526
348 D G 0.0000
349 S G -1.1726
350 E G -2.1568
351 Y G -0.9827
352 Q G -0.9990
353 L G 0.0000
354 P G 0.0000
355 Y G 0.1624
356 V G 0.0000
357 L G 0.0000
358 G G 0.0000
359 S G -0.1347
360 A G 0.0000
361 H G 0.0000
362 Q G -0.6092
363 G G -0.2245
364 C G -0.1006
365 L G 0.0000
366 P G 0.3070
367 P G 0.0024
368 F G 0.6142
369 P G 0.2651
370 A G 0.1668
371 D G 0.2330
372 V G 1.6639
373 F G 0.0000
374 M G 1.3798
375 I G 0.0000
376 P G 0.0000
377 Q G 0.0899
378 Y G 0.0000
379 G G 0.0000
380 Y G 0.0000
381 L G 0.0000
382 T G 0.0000
383 L G -0.0868
384 N G 0.0000
385 N G -1.1563
386 G G -1.2133
387 S G -1.0653
388 Q G -1.3117
389 A G -0.5791
390 V G -0.1588
391 G G -0.3720
392 R G -0.4242
393 S G -0.2785
394 S G 0.0000
395 F G 0.4032
396 Y G 0.0000
397 C G 0.4898
398 L G 0.0000
399 E G -0.5986
400 Y G 0.6861
401 F G 0.0000
402 P G -0.3770
403 S G -0.5532
404 Q G -0.8717
405 M G -0.3790
406 L G 0.0000
407 R G -1.2274
408 T G -0.8841
409 G G -1.2489
410 N G -1.9157
411 N G -2.3688
412 F G 0.0000
413 E G -1.9640
414 F G -0.7489
415 S G -0.9253
416 Y G -0.8690
417 Q G -1.9914
418 F G 0.0000
419 E G -2.3984
420 D G -2.3242
421 V G 0.0000
422 P G -0.5947
423 F G -0.0680
424 H G 0.0000
425 S G 0.0000
426 S G 0.0000
427 Y G 0.0000
428 A G 0.0000
429 H G 0.0000
430 S G 0.0000
431 Q G 0.0000
432 S G 0.0000
433 L G 0.0000
434 D G 0.0000
435 R G 0.0000
436 L G 0.3031
437 M G 0.0000
438 N G 0.0000
439 P G 0.0000
440 L G 0.4996
441 I G 0.1795
442 D G -0.2965
443 Q G 0.0000
444 Y G 0.0000
445 L G 0.0000
446 Y G 0.0000
447 Y G -0.0829
448 L G 0.0000
449 S G -0.7500
450 R G -1.1058
451 T G 0.0000
452 Q G -1.6047
453 S G -1.3143
454 T G -1.1037
455 G G -0.9690
456 G G -1.2137
457 T G -1.0164
458 Q G -1.7403
459 G G -1.5191
460 T G -1.2490
461 Q G -1.3894
462 Q G -1.1195
463 L G 0.0000
464 L G 0.0000
465 F G 0.0000
466 S G 0.0000
467 Q G -1.1433
468 A G 0.0000
469 G G 0.0000
470 P G -0.2585
471 A G -0.4964
472 N G -0.9290
473 M G 0.0000
474 S G 0.0000
475 A G 0.0000
476 Q G 0.0000
477 A G 0.0000
478 K G -0.2319
479 N G -0.2564
480 W G 0.0000
481 L G 0.0000
482 P G 0.0000
483 G G 0.0000
484 P G 0.0000
485 C G 0.0000
486 Y G 0.0000
487 R G 0.0000
488 Q G 0.0000
489 Q G 0.0000
490 R G -0.3433
491 V G 0.0000
492 S G 0.0000
493 T G -0.4432
494 T G -0.1526
495 L G -0.0890
496 S G -0.6266
497 Q G -1.1067
498 N G 0.0000
499 N G -1.8321
500 N G -2.2508
501 S G -1.4138
502 N G -1.0764
503 F G 0.0000
504 A G 0.0000
505 W G 0.1986
506 T G 0.3043
507 G G 0.0000
508 A G 0.0000
509 T G 0.0000
510 K G -0.3023
511 Y G 0.0000
512 H G -0.6083
513 L G 0.0000
514 N G -0.6539
515 G G -0.7466
516 R G 0.0000
517 D G -0.8226
518 S G 0.0000
519 L G 0.0000
520 V G 0.0000
521 N G 0.0000
522 P G 0.0000
523 G G 0.0000
524 V G 0.0000
525 A G -0.0524
526 M G 0.0000
527 A G 0.0000
528 T G 0.0000
529 H G -1.4011
530 K G -1.5980
531 D G -2.0646
532 D G -2.7729
533 E G -2.4506
534 E G -2.8784
535 R G -1.7760
536 F G 0.0000
537 F G 0.0000
538 P G 0.0000
539 S G 0.0000
540 S G 0.0000
541 G G -0.0660
542 V G 0.0000
543 L G 0.0000
544 M G 0.0000
545 F G 0.0000
546 G G -1.2068
547 K G -2.0525
548 Q G -2.0709
549 G G -1.5332
550 A G -1.7831
551 G G -2.1047
552 R G -2.1315
553 D G -2.9409
554 N G -2.4938
555 V G 0.0000
556 D G -2.0435
557 Y G -0.5883
558 S G -0.6717
559 S G -1.1769
560 V G 0.0000
561 M G 0.0000
562 L G 0.2070
563 T G 0.0000
564 S G -0.4450
565 E G 0.0000
566 E G -0.8640
567 E G -0.5355
568 I G 0.0000
569 K G -0.5973
570 T G 0.0000
571 T G 0.0000
572 N G 0.0000
573 P G 0.0000
574 V G 0.0000
575 A G 0.0000
576 T G 0.0000
577 E G -0.7109
578 Q G -0.9282
579 Y G 0.0000
580 G G 0.0000
581 V G -0.5550
582 V G 0.0000
583 A G 0.0000
584 D G -1.1279
585 N G -0.2684
586 L G 0.1815
587 Q G 0.0000
588 Q G -2.0074
589 T G -1.9352
590 N G -2.0384
591 T G -1.0912
592 G G -0.5660
593 P G 0.4916
594 I G 1.7228
595 V G 0.7249
596 G G -0.4197
597 N G -1.5999
598 V G -0.7537
599 N G -0.8835
600 S G -0.2172
601 Q G 0.0000
602 G G 0.0000
603 A G 0.0000
604 L G 0.0000
605 P G -0.2469
606 G G 0.0000
607 M G 0.0000
608 V G 0.0000
609 W G 0.0000
610 Q G 0.0000
611 N G -0.3116
612 R G 0.0000
613 D G 0.0000
614 V G 0.0000
615 Y G 0.0000
616 L G 0.0000
617 Q G 0.0000
618 G G 0.0000
619 P G 0.0000
620 I G 0.0000
621 W G 0.0000
622 A G 0.0000
623 K G -1.0591
624 I G 0.0000
625 P G 0.0000
626 H G -1.2090
627 T G -0.6311
628 D G -0.7027
629 G G 0.0000
630 N G -0.7499
631 F G 0.0000
632 H G -0.5762
633 P G -0.6290
634 S G -0.3667
635 P G 0.0000
636 L G 0.0000
637 M G 0.0000
638 G G 0.0000
639 G G 0.0000
640 F G 0.0000
641 G G -0.7459
642 L G 0.0000
643 K G -2.4437
644 H G -2.2351
645 P G 0.0000
646 P G 0.0000
647 P G 0.0000
648 Q G 0.0000
649 I G 0.0000
650 L G 0.0000
651 I G 0.0000
652 K G 0.0000
653 N G 0.0000
654 T G 0.1007
655 P G 0.1921
656 V G 0.6038
657 P G 0.0814
658 A G -0.3390
659 D G -1.6942
660 P G -0.9976
661 P G -0.3784
662 T G -0.0783
663 T G 0.6725
664 F G 1.4299
665 S G -0.1104
666 Q G -1.1584
667 A G -0.9893
668 K G -1.6799
669 L G -0.4575
670 A G -0.1548
671 S G -0.1104
672 F G 0.7481
673 I G 0.8032
674 T G 0.1665
675 Q G 0.0000
676 Y G -0.0534
677 S G 0.0000
678 T G -0.0566
679 G G 0.0000
680 Q G -0.5391
681 V G 0.0000
682 S G 0.0000
683 V G 0.0000
684 E G -0.8129
685 I G 0.0000
686 E G -0.7576
687 W G 0.0000
688 E G -0.9962
689 L G 0.0000
690 Q G -1.9197
691 K G -3.0594
692 E G -2.4602
693 N G -2.4566
694 S G -1.2709
695 K G -0.1523
696 R G 0.0000
697 W G 1.0776
698 N G 0.0449
699 P G -0.3851
700 E G -0.4808
701 I G -0.1119
702 Q G -0.6712
703 Y G -0.3804
704 T G -0.3638
705 S G -0.2975
706 N G -0.5443
707 Y G 0.8389
708 Y G 0.6480
709 K G -1.0122
710 S G -0.8100
711 T G -0.8198
712 N G -0.6567
713 V G 0.5999
714 D G -0.2746
715 F G 0.0410
716 A G 0.6201
717 V G 0.4499
718 N G -0.6724
719 T G -1.2379
720 E G -2.0230
721 G G -1.1765
722 T G -0.8870
723 Y G 0.0000
724 S G -0.5569
725 E G -0.6791
726 P G -0.9338
727 R G -1.0963
728 P G -0.5809
729 I G 0.0000
730 G G -0.1578
731 T G 0.0000
732 R G 0.0000
733 Y G -0.1362
734 L G 0.0000
735 T G 0.0000
736 R G -0.6479
737 N G -0.3194
738 L G 0.0000
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.

pH
Average A3D Score
Max A3D Score
4.0 -0.1737 4.3575 View CSV PDB
4.5 -0.2059 4.3575 View CSV PDB
5.0 -0.2436 4.3575 View CSV PDB
5.5 -0.2813 4.3575 View CSV PDB
6.0 -0.3132 4.3575 View CSV PDB
6.5 -0.3347 4.3575 View CSV PDB
7.0 -0.3461 4.3575 View CSV PDB
7.5 -0.3509 4.3575 View CSV PDB
8.0 -0.3516 4.3575 View CSV PDB
8.5 -0.3477 4.3575 View CSV PDB
9.0 -0.338 4.3575 View CSV PDB