Project name: 39_exp_6mer

Status: done

Started: 2026-11-11 18:44:19
Settings
Chain sequence(s) GADGVGSSSGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISNGTSGGSTNDNTYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTQNEGTKTIANNLTSTIQVFTDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFEFSYQFEDVPFHSSYAHSQSLDRLMNPLIDQYLYYLSRTQSTGGTQGTQQLLFSQAGPANMSAQAKNWLPGPCYRQQRVSTTLSQNNNSNFAWTGATKYHLNGRDSLVNPGVAMATHKDDEERFFPSSGVLMFGKQGAGRDNVDYSSVMLTSEEEIKTTNPVATEQYGVVADNLQQTNTGPIVGNVNSQGALPGMVWQNRDVYLQGPIWAKIPHTDGNFHPSPLMGGFGLKHPPPQILIKNTPVPADPPTTFSQAKLASFITQYSTGQVSVEIEWELQKENSKRWNPEIQYTSNYYKSTNVDFAVNTEGTYSEPRPIGTRYLTRNLGADGVGSSSGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISNGTSGGSTNDNTYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTQNEGTKTIANNLTSTIQVFTDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFEFSYQFEDVPFHSSYAHSQSLDRLMNPLIDQYLYYLSRTQSTGGTQGTQQLLFSQAGPANMSAQAKNWLPGPCYRQQRVSTTLSQNNNSNFAWTGATKYHLNGRDSLVNPGVAMATHKDDEERFFPSSGVLMFGKQGAGRDNVDYSSVMLTSEEEIKTTNPVATEQYGVVADNLQQTNTGPIVGNVNSQGALPGMVWQNRDVYLQGPIWAKIPHTDGNFHPSPLMGGFGLKHPPPQILIKNTPVPADPPTTFSQAKLASFITQYSTGQVSVEIEWELQKENSKRWNPEIQYTSNYYKSTNVDFAVNTEGTYSEPRPIGTRYLTRNLGADGVGSSSGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISNGTSGGSTNDNTYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTQNEGTKTIANNLTSTIQVFTDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFEFSYQFEDVPFHSSYAHSQSLDRLMNPLIDQYLYYLSRTQSTGGTQGTQQLLFSQAGPANMSAQAKNWLPGPCYRQQRVSTTLSQNNNSNFAWTGATKYHLNGRDSLVNPGVAMATHKDDEERFFPSSGVLMFGKQGAGRDNVDYSSVMLTSEEEIKTTNPVATEQYGVVADNLQQTNTGPIVGNVNSQGALPGMVWQNRDVYLQGPIWAKIPHTDGNFHPSPLMGGFGLKHPPPQILIKNTPVPADPPTTFSQAKLASFITQYSTGQVSVEIEWELQKENSKRWNPEIQYTSNYYKSTNVDFAVNTEGTYSEPRPIGTRYLTRNLGADGVGSSSGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISNGTSGGSTNDNTYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTQNEGTKTIANNLTSTIQVFTDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFEFSYQFEDVPFHSSYAHSQSLDRLMNPLIDQYLYYLSRTQSTGGTQGTQQLLFSQAGPANMSAQAKNWLPGPCYRQQRVSTTLSQNNNSNFAWTGATKYHLNGRDSLVNPGVAMATHKDDEERFFPSSGVLMFGKQGAGRDNVDYSSVMLTSEEEIKTTNPVATEQYGVVADNLQQTNTGPIVGNVNSQGALPGMVWQNRDVYLQGPIWAKIPHTDGNFHPSPLMGGFGLKHPPPQILIKNTPVPADPPTTFSQAKLASFITQYSTGQVSVEIEWELQKENSKRWNPEIQYTSNYYKSTNVDFAVNTEGTYSEPRPIGTRYLTRNLGADGVGSSSGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISNGTSGGSTNDNTYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTQNEGTKTIANNLTSTIQVFTDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFEFSYQFEDVPFHSSYAHSQSLDRLMNPLIDQYLYYLSRTQSTGGTQGTQQLLFSQAGPANMSAQAKNWLPGPCYRQQRVSTTLSQNNNSNFAWTGATKYHLNGRDSLVNPGVAMATHKDDEERFFPSSGVLMFGKQGAGRDNVDYSSVMLTSEEEIKTTNPVATEQYGVVADNLQQTNTGPIVGNVNSQGALPGMVWQNRDVYLQGPIWAKIPHTDGNFHPSPLMGGFGLKHPPPQILIKNTPVPADPPTTFSQAKLASFITQYSTGQVSVEIEWELQKENSKRWNPEIQYTSNYYKSTNVDFAVNTEGTYSEPRPIGTRYLTRNLGADGVGSSSGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISNGTSGGSTNDNTYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTQNEGTKTIANNLTSTIQVFTDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFEFSYQFEDVPFHSSYAHSQSLDRLMNPLIDQYLYYLSRTQSTGGTQGTQQLLFSQAGPANMSAQAKNWLPGPCYRQQRVSTTLSQNNNSNFAWTGATKYHLNGRDSLVNPGVAMATHKDDEERFFPSSGVLMFGKQGAGRDNVDYSSVMLTSEEEIKTTNPVATEQYGVVADNLQQTNTGPIVGNVNSQGALPGMVWQNRDVYLQGPIWAKIPHTDGNFHPSPLMGGFGLKHPPPQILIKNTPVPADPPTTFSQAKLASFITQYSTGQVSVEIEWELQKENSKRWNPEIQYTSNYYKSTNVDFAVNTEGTYSEPRPIGTRYLTRNL input PDB
Selected Chain(s) A,L,G,B,M,a
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.  (00:00:19)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:20)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/52f6c4f45080c6/tmp/folded.pdb                 (00:00:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:28:03)
Show buried residues

Minimal score value
-3.3152
Maximal score value
1.7241
Average score
-0.4243
Total score value
-1326.2947

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 -1.1380
219 A A -1.0257
220 D A -1.1377
221 G A -0.3011
222 V A 0.9817
223 G A -0.0191
224 S A -0.3608
225 S A -0.8620
226 S A -1.1153
227 G A -1.2775
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 -0.3004
253 Y A -0.3699
254 N A -0.8367
255 N A -1.2091
256 H A -0.6076
257 L A -0.5769
258 Y A 0.0000
259 K A -0.9072
260 Q A 0.0000
261 I A -0.1183
262 S A -0.3704
263 N A -0.7705
264 G A -0.9552
265 T A -0.9765
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 -1.3525
272 D A -1.0221
273 N A 0.0000
274 T A 0.0000
275 Y A -0.2418
276 F A 0.0000
277 G A 0.0000
278 Y A 0.0000
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 -1.1517
321 I A 0.0000
322 Q A -0.9318
323 V A 0.0000
324 K A -0.5677
325 E A -0.0396
326 V A -0.1125
327 T A -1.0511
328 Q A -2.6030
329 N A -2.7655
330 E A -2.9391
331 G A -2.2450
332 T A -2.2335
333 K A -2.3428
334 T A -0.5695
335 I A 0.5673
336 A A 0.0670
337 N A -1.0805
338 N A 0.0000
339 L A 0.4290
340 T A 0.0000
341 S A 0.0000
342 T A 0.0000
343 I A 0.0000
344 Q A 0.0000
345 V A 0.0000
346 F A 0.0000
347 T A -0.4700
348 D A 0.0000
349 S A -1.1716
350 E A -2.1466
351 Y A -0.9757
352 Q A -0.9563
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 0.0950
384 N A 0.0000
385 N A -0.8011
386 G A -0.9298
387 S A -0.7555
388 Q A -0.8072
389 A A 0.0000
390 V A 0.3062
391 G A 0.3435
392 R A 0.0850
393 S A 0.0000
394 S A 0.0000
395 F A 0.0000
396 Y A 0.0000
397 C A 0.0000
398 L A 0.0000
399 E A 0.0000
400 Y A 0.0000
401 F A 0.0000
402 P A -0.7885
403 S A 0.0000
404 Q A -0.8623
405 M A 0.0000
406 L A 0.0000
407 R A 0.0000
408 T A -0.2706
409 G A -0.6859
410 N A -1.1398
411 N A -2.0798
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 -0.6319
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 0.0000
655 P A -0.0817
656 V A 0.0000
657 P A 0.0000
658 A A 0.0000
659 D A -0.7469
660 P A -0.5628
661 P A -0.4565
662 T A -0.5162
663 T A -0.1262
664 F A -0.2217
665 S A -0.8894
666 Q A -1.4686
667 A A -1.0306
668 K A -1.1696
669 L A 0.0000
670 A A -0.3070
671 S A -0.2412
672 F A 0.2184
673 I A 0.2776
674 T A -0.1400
675 Q A 0.0000
676 Y A -0.0325
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 -1.0394
219 A L -1.1167
220 D L -1.8715
221 G L -1.1193
222 V L 0.1431
223 G L 0.0000
224 S L -0.5521
225 S L -0.7352
226 S L -0.9909
227 G L -1.0345
228 N L -1.0568
229 W L 0.0000
230 H L -1.1363
231 C L 0.0000
232 D L -0.7800
233 S L -0.1074
234 T L 0.2930
235 W L 0.6052
236 L L 1.0973
237 G L -0.5820
238 D L -1.4799
239 R L -0.8070
240 V L 0.0000
241 I L 0.2375
242 T L 0.0000
243 T L -0.4080
244 S L 0.0000
245 T L 0.0000
246 R L 0.0000
247 T L 0.0000
248 W L 0.0000
249 A L 0.0000
250 L L 0.0000
251 P L 0.0000
252 T L -0.5856
253 Y L 0.0000
254 N L -0.8561
255 N L -1.0598
256 H L -0.4897
257 L L -0.0980
258 Y L -0.2581
259 K L -1.1367
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 -0.2157
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 0.0000
296 P L 0.0000
297 R L 0.0000
298 D L 0.0000
299 W L 0.0000
300 Q L 0.0000
301 R L -0.3145
302 L L 0.0000
303 I L 0.0000
304 N L 0.0000
305 N L -0.9965
306 N L 0.0000
307 W L -0.6750
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 -1.7993
318 L L 0.0000
319 F L 0.0000
320 N L 0.0000
321 I L 0.0000
322 Q L 0.0000
323 V L 0.0000
324 K L 0.0000
325 E L -0.2874
326 V L 0.0000
327 T L -1.2862
328 Q L -2.7603
329 N L -3.1136
330 E L -3.1724
331 G L -2.2920
332 T L -2.5923
333 K L -2.2268
334 T L -1.1326
335 I L -0.3028
336 A L -0.1386
337 N L -0.1297
338 N L 0.1523
339 L L 0.7861
340 T L 0.2166
341 S L 0.0000
342 T L -0.1906
343 I L 0.0000
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590 N M -2.0385
591 T M -1.0915
592 G M -0.5665
593 P M 0.4901
594 I M 1.7211
595 V M 0.7246
596 G M -0.4215
597 N M -1.6013
598 V M -0.7554
599 N M -0.8852
600 S M -0.2181
601 Q M 0.0000
602 G M 0.0000
603 A M 0.0000
604 L M 0.0000
605 P M -0.2470
606 G M 0.0000
607 M M 0.0000
608 V M 0.0000
609 W M 0.0000
610 Q M 0.0000
611 N M -0.3122
612 R M 0.0000
613 D M 0.0000
614 V M 0.0000
615 Y M 0.0000
616 L M 0.0000
617 Q M 0.0000
618 G M 0.0000
619 P M 0.0000
620 I M 0.0000
621 W M 0.0000
622 A M 0.0000
623 K M -1.0591
624 I M 0.0000
625 P M 0.0000
626 H M -1.2101
627 T M -0.6332
628 D M -0.7064
629 G M 0.0000
630 N M -0.7555
631 F M 0.0000
632 H M -0.5779
633 P M -0.6310
634 S M -0.3681
635 P M 0.0000
636 L M 0.0000
637 M M 0.0000
638 G M 0.0000
639 G M 0.0000
640 F M 0.0000
641 G M -0.7461
642 L M 0.0000
643 K M -2.4436
644 H M -2.2346
645 P M 0.0000
646 P M 0.0000
647 P M 0.0000
648 Q M 0.0000
649 I M 0.0000
650 L M 0.0000
651 I M 0.0000
652 K M 0.0000
653 N M 0.0000
654 T M 0.0000
655 P M -0.0813
656 V M 0.0000
657 P M 0.0000
658 A M 0.0000
659 D M -0.7505
660 P M -0.5640
661 P M -0.4560
662 T M -0.5162
663 T M -0.1255
664 F M -0.2204
665 S M -0.8874
666 Q M -1.4676
667 A M -1.0300
668 K M -1.1691
669 L M 0.0000
670 A M -0.3074
671 S M -0.2425
672 F M 0.2180
673 I M 0.2781
674 T M -0.1400
675 Q M 0.0000
676 Y M -0.0329
677 S M 0.0000
678 T M -0.0566
679 G M 0.0000
680 Q M -0.5403
681 V M 0.0000
682 S M 0.0000
683 V M 0.0000
684 E M -0.8125
685 I M 0.0000
686 E M -0.7561
687 W M 0.0000
688 E M -0.9929
689 L M 0.0000
690 Q M -1.9158
691 K M -3.0569
692 E M -2.4598
693 N M -2.4566
694 S M -1.2713
695 K M -0.1526
696 R M 0.0000
697 W M 1.0768
698 N M 0.0439
699 P M -0.3864
700 E M -0.4830
701 I M -0.1129
702 Q M -0.6717
703 Y M -0.3809
704 T M -0.3638
705 S M -0.2975
706 N M -0.5441
707 Y M 0.8387
708 Y M 0.6480
709 K M -1.0122
710 S M -0.8099
711 T M -0.8201
712 N M -0.6572
713 V M 0.5996
714 D M -0.2756
715 F M 0.0390
716 A M 0.6192
717 V M 0.4486
718 N M -0.6742
719 T M -1.2388
720 E M -2.0235
721 G M -1.1770
722 T M -0.8876
723 Y M 0.0000
724 S M -0.5582
725 E M -0.6807
726 P M -0.9359
727 R M -1.1008
728 P M -0.5838
729 I M 0.0000
730 G M -0.1583
731 T M 0.0000
732 R M 0.0000
733 Y M -0.1363
734 L M 0.0000
735 T M 0.0000
736 R M -0.6509
737 N M -0.3218
738 L M 0.0000
218 G a -1.0705
219 A a -1.0702
220 D a -1.7258
221 G a -0.7760
222 V a 0.7494
223 G a -0.2006
224 S a -0.5665
225 S a -1.0265
226 S a -1.3502
227 G a -1.3209
228 N a -1.1477
229 W a -0.2297
230 H a -1.1513
231 C a -0.9029
232 D a -1.7803
233 S a -0.7266
234 T a 0.0933
235 W a 0.6447
236 L a 1.0934
237 G a -0.5146
238 D a -1.4799
239 R a -0.8074
240 V a 0.0000
241 I a 0.0409
242 T a 0.0000
243 T a -0.6226
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 0.2533
252 T a -0.3209
253 Y a -0.2969
254 N a -0.7701
255 N a -1.0056
256 H a -0.4499
257 L a -0.0720
258 Y a -0.2404
259 K a -1.1364
260 Q a -1.2864
261 I a -0.4918
262 S a -0.7348
263 N a -0.8641
264 G a -1.1059
265 T a -0.9976
266 S a -0.8285
267 G a -0.9428
268 G a -0.9495
269 S a -0.9846
270 T a -1.0287
271 N a -1.3725
272 D a -1.0196
273 N a 0.0000
274 T a 0.0000
275 Y a -0.3822
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 -0.2684
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 -0.7581
296 P a -0.9777
297 R a -1.8369
298 D a -1.2730
299 W a 0.0000
300 Q a -1.5061
301 R a -1.6402
302 L a 0.0000
303 I a 0.0000
304 N a -1.1839
305 N a -2.2392
306 N a 0.0000
307 W a -1.0070
308 G a 0.0000
309 F a 0.0000
310 R a -0.7106
311 P a 0.0000
312 K a -1.5338
313 R a -1.6132
314 L a 0.0000
315 N a -1.0839
316 F a 0.0000
317 K a -1.8349
318 L a 0.0000
319 F a 0.0000
320 N a -1.3286
321 I a 0.0000
322 Q a -1.0068
323 V a 0.0000
324 K a -0.5738
325 E a -0.0978
326 V a -0.1631
327 T a -1.1483
328 Q a -2.8672
329 N a -3.3102
330 E a -3.3151
331 G a -2.4573
332 T a -2.4986
333 K a -2.5204
334 T a -0.7185
335 I a 0.4801
336 A a 0.0578
337 N a -0.9404
338 N a -0.1482
339 L a 0.9398
340 T a 0.3196
341 S a 0.0000
342 T a -0.2233
343 I a 0.0000
344 Q a -0.4820
345 V a 0.0000
346 F a 0.0000
347 T a -0.5532
348 D a 0.0000
349 S a -1.1716
350 E a -2.1553
351 Y a -0.9804
352 Q a -0.9979
353 L a 0.0000
354 P a 0.0000
355 Y a 0.1628
356 V a 0.0000
357 L a 0.0000
358 G a 0.0000
359 S a -0.1347
360 A a 0.0000
361 H a 0.0000
362 Q a -0.6088
363 G a -0.2244
364 C a -0.1007
365 L a 0.0000
366 P a 0.3184
367 P a 0.0199
368 F a 0.6404
369 P a 0.2629
370 A a 0.1793
371 D a 0.2446
372 V a 1.6619
373 F a 0.0000
374 M a 1.3798
375 I a 0.0000
376 P a 0.0000
377 Q a 0.0893
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 -0.0874
384 N a 0.0000
385 N a -1.1577
386 G a -1.2135
387 S a -1.0651
388 Q a -1.3115
389 A a -0.5786
390 V a -0.1569
391 G a -0.3710
392 R a -0.4239
393 S a -0.2784
394 S a 0.0000
395 F a 0.4017
396 Y a 0.0000
397 C a 0.4910
398 L a 0.0000
399 E a -0.5928
400 Y a 0.6889
401 F a 0.0000
402 P a -0.3777
403 S a -0.5558
404 Q a -0.8786
405 M a -0.3854
406 L a 0.0000
407 R a -1.2298
408 T a -0.8834
409 G a -1.2457
410 N a -1.9169
411 N a -2.3713
412 F a 0.0000
413 E a -1.9640
414 F a -0.7489
415 S a -0.9256
416 Y a -0.8696
417 Q a -1.9909
418 F a 0.0000
419 E a -2.3944
420 D a -2.3229
421 V a 0.0000
422 P a -0.5956
423 F a -0.0701
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 0.3030
437 M a 0.0000
438 N a 0.0000
439 P a 0.0000
440 L a 0.3806
441 I a 0.0000
442 D a -0.4864
443 Q a 0.0000
444 Y a 0.0000
445 L a 0.0000
446 Y a 0.0000
447 Y a -0.0796
448 L a 0.0000
449 S a -0.7479
450 R a -1.1061
451 T a 0.0000
452 Q a -1.6057
453 S a -1.3151
454 T a -1.1040
455 G a -0.9690
456 G a -1.2137
457 T a -1.0165
458 Q a -1.7405
459 G a -1.5195
460 T a -1.2501
461 Q a -1.3921
462 Q a -1.1207
463 L a 0.0000
464 L a 0.0000
465 F a 0.0000
466 S a 0.0000
467 Q a -1.1303
468 A a 0.0000
469 G a 0.0000
470 P a -0.3138
471 A a -0.4951
472 N a -0.9275
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 -0.2319
479 N a -0.2564
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 -0.3449
491 V a 0.0000
492 S a 0.0000
493 T a -0.4437
494 T a -0.1533
495 L a -0.0912
496 S a -0.6275
497 Q a -1.1068
498 N a 0.0000
499 N a -1.8344
500 N a -2.2519
501 S a -1.4143
502 N a -1.0784
503 F a 0.0000
504 A a 0.0000
505 W a 0.1958
506 T a 0.3027
507 G a 0.0000
508 A a 0.0000
509 T a 0.0000
510 K a -0.3029
511 Y a 0.0000
512 H a -0.6091
513 L a 0.0000
514 N a -0.6544
515 G a -0.7470
516 R a 0.0000
517 D a -0.8248
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 -0.0527
526 M a 0.0000
527 A a 0.0000
528 T a 0.0000
529 H a -1.3989
530 K a -1.5940
531 D a -2.0596
532 D a -2.7700
533 E a -2.4477
534 E a -2.8767
535 R a -1.7760
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 -1.2063
547 K a -2.0526
548 Q a -2.0494
549 G a -1.5325
550 A a -1.7843
551 G a -2.1054
552 R a -2.1277
553 D a -2.9413
554 N a -2.4973
555 V a 0.0000
556 D a -2.0605
557 Y a -0.5967
558 S a -0.6768
559 S a -1.1814
560 V a 0.0000
561 M a 0.0000
562 L a 0.2050
563 T a 0.0000
564 S a -0.4451
565 E a 0.0000
566 E a -0.8624
567 E a -0.5337
568 I a 0.0000
569 K a -0.5961
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 -0.7109
578 Q a -0.9291
579 Y a 0.0000
580 G a 0.0000
581 V a -0.5540
582 V a 0.0000
583 A a 0.0000
584 D a -1.1268
585 N a -0.2679
586 L a 0.1817
587 Q a 0.0000
588 Q a -2.0084
589 T a -1.9368
590 N a -2.0390
591 T a -1.0914
592 G a -0.5664
593 P a 0.4919
594 I a 1.7241
595 V a 0.7275
596 G a -0.4189
597 N a -1.6008
598 V a -0.7550
599 N a -0.8856
600 S a -0.2175
601 Q a 0.0000
602 G a 0.0000
603 A a 0.0000
604 L a 0.0000
605 P a -0.2474
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 -0.3126
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 -1.0580
624 I a 0.0000
625 P a 0.0000
626 H a -1.2096
627 T a -0.6328
628 D a -0.7051
629 G a 0.0000
630 N a -0.7528
631 F a 0.0000
632 H a -0.5768
633 P a -0.6299
634 S a -0.3676
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 -0.7454
642 L a 0.0000
643 K a -2.4407
644 H a -2.2293
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 0.1000
655 P a 0.1907
656 V a 0.6026
657 P a 0.0809
658 A a -0.3400
659 D a -1.6944
660 P a -0.9967
661 P a -0.3779
662 T a -0.0784
663 T a 0.6727
664 F a 1.4299
665 S a -0.1101
666 Q a -1.1580
667 A a -0.9885
668 K a -1.6782
669 L a -0.4539
670 A a -0.1533
671 S a -0.1111
672 F a 0.7462
673 I a 0.7987
674 T a 0.1645
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 -0.8119
685 I a 0.0000
686 E a -0.7568
687 W a 0.0000
688 E a -0.9951
689 L a 0.0000
690 Q a -1.9186
691 K a -3.0595
692 E a -2.4627
693 N a -2.4578
694 S a -1.2716
695 K a -0.1509
696 R a 0.0000
697 W a 1.0792
698 N a 0.0466
699 P a -0.3850
700 E a -0.4821
701 I a -0.1121
702 Q a -0.6711
703 Y a -0.3796
704 T a -0.3632
705 S a -0.2973
706 N a -0.5440
707 Y a 0.8387
708 Y a 0.6480
709 K a -1.0114
710 S a -0.8081
711 T a -0.8171
712 N a -0.6510
713 V a 0.6029
714 D a -0.2568
715 F a 0.0700
716 A a 0.6619
717 V a 0.5067
718 N a -0.6405
719 T a -1.2232
720 E a -2.0063
721 G a -1.1451
722 T a -0.8253
723 Y a -0.1798
724 S a -0.4953
725 E a -0.6505
726 P a -0.9212
727 R a -1.1000
728 P a -0.5829
729 I a 0.0000
730 G a -0.1576
731 T a 0.0000
732 R a 0.0000
733 Y a -0.1356
734 L a 0.0000
735 T a 0.0000
736 R a -0.6487
737 N a -0.3207
738 L a 0.0000
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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 -0.1967 4.3576 View CSV PDB
4.5 -0.226 4.3576 View CSV PDB
5.0 -0.2605 4.3576 View CSV PDB
5.5 -0.2952 4.3576 View CSV PDB
6.0 -0.3244 4.3576 View CSV PDB
6.5 -0.3442 4.3576 View CSV PDB
7.0 -0.3548 4.3576 View CSV PDB
7.5 -0.3595 4.3576 View CSV PDB
8.0 -0.3604 4.3576 View CSV PDB
8.5 -0.3573 4.3576 View CSV PDB
9.0 -0.3491 4.3576 View CSV PDB