Project name: 3233_exp_3mer

Status: done

Started: 2026-11-11 16:10:55
Settings
Chain sequence(s) GVGNASGDWHCDSTWSEGKVTTTSTRTWVLPTYNNHLYLRLGTTSNSNTYNGFSTPWGYFDFNRFHCHFSPRDWQRLINNNWGLRPKAMRVKIFNIQVKEVTTSNGETTVANNLTSTVQIFADSSYELPYVMDAGQEGSLPPFPNDVFMVPQYGYCGIVTGENQNQTDRNAFYCLEYFPSQMLRTGNNFEMAYNFEKVPFHSMYAHSQSLDRLMNPLLDQYLWHLQSTTSGETLNQGNAATTFGKIRSGDFAFYRKNWLPGPCVKQQRFSKTASQNYKIPASGGNALLKYDTHYTLNNRWSNIAPGPPMATAGPSDGDFSNAQLIFPGPSVTGNTTTSANNLLFTSEEEIAATNPRDTDMFGQIADNNQNATTAPITGNVTAMGVLPGMVWQNRDIYYQGPIWAKIPHADGHFHPSPLIGGFGLKHPPPQIFIKNTPVPANPATTFTAARVDSFITQYSTGQVAVQIEWEIEKERSKRWNPEVQFTSNYGNQSSMLWAPDTTGKYTEPRVIGSRYLTNHLGVGNASGDWHCDSTWSEGKVTTTSTRTWVLPTYNNHLYLRLGTTSNSNTYNGFSTPWGYFDFNRFHCHFSPRDWQRLINNNWGLRPKAMRVKIFNIQVKEVTTSNGETTVANNLTSTVQIFADSSYELPYVMDAGQEGSLPPFPNDVFMVPQYGYCGIVTGENQNQTDRNAFYCLEYFPSQMLRTGNNFEMAYNFEKVPFHSMYAHSQSLDRLMNPLLDQYLWHLQSTTSGETLNQGNAATTFGKIRSGDFAFYRKNWLPGPCVKQQRFSKTASQNYKIPASGGNALLKYDTHYTLNNRWSNIAPGPPMATAGPSDGDFSNAQLIFPGPSVTGNTTTSANNLLFTSEEEIAATNPRDTDMFGQIADNNQNATTAPITGNVTAMGVLPGMVWQNRDIYYQGPIWAKIPHADGHFHPSPLIGGFGLKHPPPQIFIKNTPVPANPATTFTAARVDSFITQYSTGQVAVQIEWEIEKERSKRWNPEVQFTSNYGNQSSMLWAPDTTGKYTEPRVIGSRYLTNHLGVGNASGDWHCDSTWSEGKVTTTSTRTWVLPTYNNHLYLRLGTTSNSNTYNGFSTPWGYFDFNRFHCHFSPRDWQRLINNNWGLRPKAMRVKIFNIQVKEVTTSNGETTVANNLTSTVQIFADSSYELPYVMDAGQEGSLPPFPNDVFMVPQYGYCGIVTGENQNQTDRNAFYCLEYFPSQMLRTGNNFEMAYNFEKVPFHSMYAHSQSLDRLMNPLLDQYLWHLQSTTSGETLNQGNAATTFGKIRSGDFAFYRKNWLPGPCVKQQRFSKTASQNYKIPASGGNALLKYDTHYTLNNRWSNIAPGPPMATAGPSDGDFSNAQLIFPGPSVTGNTTTSANNLLFTSEEEIAATNPRDTDMFGQIADNNQNATTAPITGNVTAMGVLPGMVWQNRDIYYQGPIWAKIPHADGHFHPSPLIGGFGLKHPPPQIFIKNTPVPANPATTFTAARVDSFITQYSTGQVAVQIEWEIEKERSKRWNPEVQFTSNYGNQSSMLWAPDTTGKYTEPRVIGSRYLTNHL 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                                          (00:00:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/15e8681c275ae4/tmp/folded.pdb                 (00:00:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:44)
Show buried residues

Minimal score value
-2.8592
Maximal score value
1.8562
Average score
-0.4565
Total score value
-712.1133

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
214 G A -0.4595
215 V A 0.8014
216 G A -0.3841
217 N A -1.2373
218 A A -1.0531
219 S A -1.0673
220 G A -1.3444
221 D A -1.6692
222 W A -0.6715
223 H A -1.2065
224 C A -0.9816
225 D A -1.7929
226 S A -0.9734
227 T A -0.5080
228 W A -0.6104
229 S A -1.2715
230 E A -2.4729
231 G A -2.0744
232 K A -2.0117
233 V A 0.0000
234 T A -0.8249
235 T A 0.0000
236 T A 0.0000
237 S A 0.0000
238 T A 0.0000
239 R A 0.0000
240 T A 0.4533
241 W A 0.0000
242 V A 1.1878
243 L A 0.0000
244 P A 0.2254
245 T A -0.2857
246 Y A -0.3270
247 N A -0.5927
248 N A -1.4937
249 H A -0.6056
250 L A -0.0336
251 Y A 0.3141
252 L A 0.1308
253 R A -1.1548
254 L A -0.4059
255 G A -0.7254
256 T A -0.6547
257 T A -1.2858
258 S A -1.3737
259 N A -2.0546
260 S A -1.3234
261 N A -1.0799
262 T A 0.0000
263 Y A -0.6365
264 N A 0.0000
265 G A 0.0000
266 F A -0.0054
267 S A 0.0000
268 T A 0.0000
269 P A 0.0000
270 W A 0.0000
271 G A 0.0000
272 Y A 0.0000
273 F A 0.0000
274 D A 0.0000
275 F A 0.0000
276 N A 0.0000
277 R A -0.3808
278 F A 0.0000
279 H A 0.0000
280 C A 0.0000
281 H A 0.0000
282 F A 0.0000
283 S A -0.8736
284 P A -0.9386
285 R A -1.7156
286 D A 0.0000
287 W A 0.0000
288 Q A -1.4955
289 R A -1.5822
290 L A 0.0000
291 I A 0.0000
292 N A -1.2427
293 N A -2.1062
294 N A 0.0000
295 W A -1.0363
296 G A 0.0000
297 L A 0.0000
298 R A -1.0188
299 P A 0.0000
300 K A -1.8515
301 A A -1.4455
302 M A 0.0000
303 R A -1.7563
304 V A 0.0000
305 K A -1.3198
306 I A 0.0000
307 F A 0.0000
308 N A -1.0444
309 I A 0.0000
310 Q A -0.7089
311 V A 0.0000
312 K A -0.5043
313 E A -0.3090
314 V A 0.3987
315 T A -0.0963
316 T A -0.7809
317 S A -1.3520
318 N A -2.1979
319 G A -2.0380
320 E A -2.4309
321 T A -1.0639
322 T A -0.1037
323 V A 0.7883
324 A A 0.0195
325 N A -0.9206
326 N A -0.3773
327 L A 0.7901
328 T A 0.2380
329 S A 0.0000
330 T A -0.2412
331 V A 0.0000
332 Q A 0.0000
333 I A 0.0000
334 F A 0.0000
335 A A -0.2797
336 D A 0.0000
337 S A -0.4450
338 S A -0.7001
339 Y A -0.3690
340 E A -0.7192
341 L A 0.0000
342 P A 0.0000
343 Y A 0.0000
344 V A 0.0000
345 M A 0.0000
346 D A 0.0000
347 A A -0.1236
348 G A 0.0000
349 Q A 0.0000
350 E A -1.0893
351 G A -0.4372
352 S A -0.3122
353 L A 0.0000
354 P A -0.0536
355 P A -0.2566
356 F A -0.0328
357 P A -0.4583
358 N A -1.1818
359 D A -0.4762
360 V A 1.3710
361 F A 0.0000
362 M A 1.5465
363 V A 0.0000
364 P A 0.0000
365 Q A 0.1015
366 Y A 0.0000
367 G A 0.0000
368 Y A 0.0000
369 C A 0.0000
370 G A -0.1827
371 I A 0.0000
372 V A 0.0000
373 T A -1.3342
374 G A -1.7762
375 E A -2.5694
376 N A -2.6123
377 Q A 0.0000
378 N A -2.1112
379 Q A -2.0007
380 T A -1.6452
381 D A -2.2052
382 R A -1.4069
383 N A -1.2313
384 A A -0.3068
385 F A 0.3859
386 Y A 0.0000
387 C A 0.4497
388 L A 0.0000
389 E A -0.6770
390 Y A 0.7763
391 F A 0.0000
392 P A -0.2632
393 S A -0.3067
394 Q A -0.3651
395 M A 0.2269
396 L A 0.0000
397 R A -1.1419
398 T A -0.7776
399 G A -0.9406
400 N A -1.3559
401 N A -1.5191
402 F A 0.0000
403 E A -1.6803
404 M A -0.8623
405 A A -0.9698
406 Y A -0.9285
407 N A -2.0355
408 F A 0.0000
409 E A -2.1618
410 K A -2.2718
411 V A 0.0000
412 P A -0.5511
413 F A -0.1895
414 H A 0.0000
415 S A 0.0000
416 M A 0.0000
417 Y A 0.0000
418 A A 0.0000
419 H A 0.0000
420 S A 0.0000
421 Q A 0.0000
422 S A 0.0000
423 L A 0.0000
424 D A 0.0000
425 R A 0.0000
426 L A 0.1995
427 M A 0.0000
428 N A 0.0000
429 P A 0.0000
430 L A 0.3328
431 L A -0.2624
432 D A -1.0155
433 Q A 0.0000
434 Y A 0.0000
435 L A 0.0000
436 W A 0.0000
437 H A 0.0000
438 L A 0.0000
439 Q A -0.4549
440 S A 0.0000
441 T A 0.0000
442 T A 0.0000
443 S A -1.6631
444 G A -2.1561
445 E A -2.6877
446 T A -1.9756
447 L A -1.5145
448 N A -2.2193
449 Q A -2.5988
450 G A -2.2113
451 N A -1.8165
452 A A -1.1197
453 A A -0.6730
454 T A 0.0000
455 T A -0.2146
456 F A 0.0000
457 G A 0.0000
458 K A -1.0699
459 I A 0.0000
460 R A -1.7491
461 S A -1.0190
462 G A -0.9943
463 D A -1.4756
464 F A 0.0000
465 A A 0.0000
466 F A -0.3090
467 Y A 0.0000
468 R A 0.0000
469 K A 0.0000
470 N A 0.0000
471 W A 0.0000
472 L A 0.0000
473 P A 0.0000
474 G A 0.0000
475 P A 0.0000
476 C A 0.0000
477 V A 0.0000
478 K A 0.0000
479 Q A 0.0000
480 Q A 0.0000
481 R A -1.0409
482 F A 0.0000
483 S A -1.1047
484 K A -1.2443
485 T A -0.8969
486 A A -0.7423
487 S A -1.0415
488 Q A -1.5034
489 N A 0.0000
490 Y A -0.9603
491 K A -1.7482
492 I A 0.0000
493 P A 0.0000
494 A A -0.8848
495 S A -1.2497
496 G A -1.4797
497 G A -1.1727
498 N A -1.1385
499 A A -0.9717
500 L A 0.0000
501 L A 0.0000
502 K A -0.3338
503 Y A 0.0983
504 D A 0.0000
505 T A 0.0000
506 H A 0.0000
507 Y A 0.0000
508 T A 0.0000
509 L A 0.0000
510 N A -1.3131
511 N A -2.0474
512 R A 0.0000
513 W A -0.3871
514 S A 0.0000
515 N A 0.0000
516 I A 0.0000
517 A A 0.0000
518 P A 0.0000
519 G A 0.0000
520 P A 0.0000
521 P A 0.0000
522 M A 0.0000
523 A A 0.0000
524 T A 0.0000
525 A A 0.0000
526 G A -0.8069
527 P A -0.7016
528 S A -0.9580
529 D A -1.2321
530 G A -1.2633
531 D A -1.1960
532 F A 0.0000
533 S A 0.0000
534 N A 0.0000
535 A A 0.0000
536 Q A 0.0000
537 L A 0.0000
538 I A 0.0000
539 F A 0.0000
540 P A -0.5685
541 G A -0.7694
542 P A -0.6021
543 S A -0.5448
544 V A -0.5157
545 T A -0.4728
546 G A -0.8537
547 N A -1.2896
548 T A -0.7388
549 T A -0.6259
550 T A -0.4052
551 S A -0.7828
552 A A 0.0000
553 N A -1.7029
554 N A -1.2581
555 L A 0.0000
556 L A -0.5433
557 F A 0.0000
558 T A 0.0000
559 S A 0.0000
560 E A 0.0000
561 E A -1.0944
562 E A -0.6451
563 I A 0.0000
564 A A -0.6724
565 A A 0.0000
566 T A 0.0000
567 N A 0.0000
568 P A 0.0000
569 R A -0.9251
570 D A 0.0000
571 T A 0.0000
572 D A -1.0433
573 M A -0.7753
574 F A 0.0000
575 G A 0.0000
576 Q A -0.6072
577 I A 0.0000
578 A A 0.0000
579 D A -1.4284
580 N A -0.8215
581 N A -0.9847
582 Q A 0.0000
583 N A -1.1661
584 A A -0.8914
585 T A -0.4498
586 T A -0.1597
587 A A 0.0634
588 P A 0.0000
589 I A 1.2573
590 T A 0.0313
591 G A -0.7778
592 N A -1.4877
593 V A 0.0000
594 T A -0.7198
595 A A -0.2797
596 M A 0.0000
597 G A 0.0000
598 V A 0.0000
599 L A 0.0000
600 P A 0.0000
601 G A 0.0000
602 M A 0.0000
603 V A 0.0000
604 W A 0.0000
605 Q A 0.0000
606 N A -0.3200
607 R A 0.0000
608 D A 0.0000
609 I A 0.0000
610 Y A 0.0000
611 Y A 0.0000
612 Q A 0.0000
613 G A 0.0000
614 P A 0.0000
615 I A 0.0000
616 W A 0.0000
617 A A 0.0000
618 K A -0.7078
619 I A 0.0000
620 P A 0.0000
621 H A -0.8108
622 A A 0.0000
623 D A -0.6094
624 G A 0.0000
625 H A -0.4782
626 F A -0.1197
627 H A -0.3263
628 P A -0.3692
629 S A -0.2631
630 P A 0.0000
631 L A 0.0000
632 I A 0.0000
633 G A 0.0000
634 G A -0.1724
635 F A 0.0000
636 G A -0.5771
637 L A 0.0000
638 K A -1.4578
639 H A -1.7076
640 P A 0.0000
641 P A 0.0000
642 P A 0.0000
643 Q A 0.0000
644 I A 0.0000
645 F A 0.0000
646 I A 0.0000
647 K A 0.0000
648 N A 0.0000
649 T A 0.2022
650 P A 0.0167
651 V A 0.3188
652 P A -0.2069
653 A A -0.5130
654 N A -1.2893
655 P A -0.6772
656 A A 0.1340
657 T A 0.1681
658 T A 0.8078
659 F A 1.8562
660 T A 0.7657
661 A A 0.2161
662 A A -0.5141
663 R A -1.6481
664 V A -0.5188
665 D A -1.7878
666 S A -1.0006
667 F A -0.0560
668 I A 0.5505
669 T A 0.2836
670 Q A 0.0000
671 Y A 0.2813
672 S A 0.0000
673 T A 0.3079
674 G A 0.0000
675 Q A -0.1479
676 V A 0.0000
677 A A 0.0000
678 V A 0.0000
679 Q A -1.2049
680 I A 0.0000
681 E A -1.3083
682 W A 0.0000
683 E A -1.5594
684 I A 0.0000
685 E A -2.5477
686 K A -2.8592
687 E A -2.4713
688 R A -2.7745
689 S A -1.2803
690 K A -0.3224
691 R A 0.0000
692 W A 1.1957
693 N A -0.0731
694 P A -0.5722
695 E A -0.8517
696 V A -0.7422
697 Q A -0.9104
698 F A -0.5606
699 T A -0.7592
700 S A -0.9267
701 N A -1.4632
702 Y A -0.9696
703 G A -1.5013
704 N A -2.0253
705 Q A -1.6111
706 S A -0.9355
707 S A -0.3600
708 M A 0.3868
709 L A 0.2253
710 W A 0.1108
711 A A -0.0560
712 P A -0.9139
713 D A -1.2499
714 T A -0.9598
715 T A -1.0878
716 G A -1.6336
717 K A -2.1405
718 Y A -1.0082
719 T A -0.7342
720 E A -0.5448
721 P A 0.0000
722 R A -1.3405
723 V A -0.4931
724 I A 0.0000
725 G A -0.1000
726 S A 0.0000
727 R A 0.0000
728 Y A -0.1402
729 L A 0.0000
730 T A 0.0000
731 N A 0.0000
732 H A 0.0000
733 L A 0.0000
214 G L -0.4585
215 V L 0.8021
216 G L -0.3836
217 N L -1.2373
218 A L -1.0525
219 S L -1.0659
220 G L -1.3443
221 D L -1.6708
222 W L -0.6740
223 H L -1.2114
224 C L -0.9856
225 D L -1.7951
226 S L -0.9748
227 T L -0.5095
228 W L -0.6133
229 S L -1.2739
230 E L -2.4737
231 G L -2.0760
232 K L -2.0165
233 V L 0.0000
234 T L -0.8268
235 T L 0.0000
236 T L 0.0000
237 S L 0.0000
238 T L 0.0000
239 R L 0.0000
240 T L 0.4537
241 W L 0.0000
242 V L 1.1896
243 L L 0.0000
244 P L 0.2253
245 T L -0.2866
246 Y L -0.3279
247 N L -0.5935
248 N L -1.4945
249 H L -0.6056
250 L L -0.0332
251 Y L 0.3162
252 L L 0.1349
253 R L -1.1520
254 L L -0.4036
255 G L -0.7247
256 T L -0.6558
257 T L -1.2880
258 S L -1.3750
259 N L -2.0561
260 S L -1.3244
261 N L -1.0810
262 T L 0.0000
263 Y L -0.6370
264 N L 0.0000
265 G L 0.0000
266 F L -0.0025
267 S L 0.0000
268 T L 0.0000
269 P L 0.0000
270 W L 0.0000
271 G L 0.0000
272 Y L 0.0000
273 F L 0.0000
274 D L 0.0000
275 F L 0.0000
276 N L 0.0000
277 R L -0.3807
278 F L 0.0000
279 H L 0.0000
280 C L 0.0000
281 H L 0.0000
282 F L 0.0000
283 S L -0.8711
284 P L -0.9349
285 R L -1.7087
286 D L 0.0000
287 W L 0.0000
288 Q L -1.4928
289 R L -1.5801
290 L L 0.0000
291 I L 0.0000
292 N L -1.2423
293 N L -2.1065
294 N L 0.0000
295 W L -1.0361
296 G L 0.0000
297 L L 0.0000
298 R L -1.0219
299 P L 0.0000
300 K L -1.8566
301 A L -1.4477
302 M L 0.0000
303 R L -1.7573
304 V L 0.0000
305 K L -1.3215
306 I L 0.0000
307 F L 0.0000
308 N L -1.0437
309 I L 0.0000
310 Q L -0.7107
311 V L 0.0000
312 K L -0.5076
313 E L -0.3126
314 V L 0.3946
315 T L -0.0988
316 T L -0.7821
317 S L -1.3526
318 N L -2.1980
319 G L -2.0381
320 E L -2.4316
321 T L -1.0653
322 T L -0.1069
323 V L 0.7808
324 A L 0.0158
325 N L -0.9230
326 N L -0.3777
327 L L 0.7910
328 T L 0.2395
329 S L 0.0000
330 T L -0.2387
331 V L 0.0000
332 Q L 0.0000
333 I L 0.0000
334 F L 0.0000
335 A L -0.2804
336 D L 0.0000
337 S L -0.4452
338 S L -0.7006
339 Y L -0.3698
340 E L -0.7207
341 L L 0.0000
342 P L 0.0000
343 Y L 0.0000
344 V L 0.0000
345 M L 0.0000
346 D L 0.0000
347 A L -0.1238
348 G L 0.0000
349 Q L 0.0000
350 E L -1.0891
351 G L -0.4365
352 S L -0.3120
353 L L 0.0000
354 P L -0.0535
355 P L -0.2565
356 F L -0.0327
357 P L -0.4585
358 N L -1.1817
359 D L -0.4760
360 V L 1.3715
361 F L 0.0000
362 M L 1.5476
363 V L 0.0000
364 P L 0.0000
365 Q L 0.1021
366 Y L 0.0000
367 G L 0.0000
368 Y L 0.0000
369 C L 0.0000
370 G L -0.1827
371 I L 0.0000
372 V L 0.0000
373 T L -1.3339
374 G L -1.7769
375 E L -2.5716
376 N L -2.6182
377 Q L 0.0000
378 N L -2.1112
379 Q L -1.9986
380 T L -1.6445
381 D L -2.2062
382 R L -1.4089
383 N L -1.2311
384 A L -0.3062
385 F L 0.3867
386 Y L 0.0000
387 C L 0.4507
388 L L 0.0000
389 E L -0.6769
390 Y L 0.7768
391 F L 0.0000
392 P L -0.2630
393 S L -0.3063
394 Q L -0.3642
395 M L 0.2294
396 L L 0.0000
397 R L -1.1344
398 T L -0.7740
399 G L -0.9371
400 N L -1.3504
401 N L -1.5131
402 F L 0.0000
403 E L -1.6854
404 M L -0.8653
405 A L -0.9707
406 Y L -0.9284
407 N L -2.0367
408 F L 0.0000
409 E L -2.1647
410 K L -2.2741
411 V L 0.0000
412 P L -0.5516
413 F L -0.1900
414 H L 0.0000
415 S L 0.0000
416 M L 0.0000
417 Y L 0.0000
418 A L 0.0000
419 H L 0.0000
420 S L 0.0000
421 Q L 0.0000
422 S L 0.0000
423 L L 0.0000
424 D L 0.0000
425 R L 0.0000
426 L L 0.2006
427 M L 0.0000
428 N L 0.0000
429 P L 0.0000
430 L L 0.3285
431 L L -0.2638
432 D L -1.0141
433 Q L 0.0000
434 Y L 0.0000
435 L L 0.0000
436 W L 0.0000
437 H L 0.0000
438 L L 0.0000
439 Q L -0.4571
440 S L 0.0000
441 T L 0.0000
442 T L 0.0000
443 S L -1.6639
444 G L -2.1563
445 E L -2.6873
446 T L -1.9751
447 L L -1.5125
448 N L -2.2186
449 Q L -2.5988
450 G L -2.2121
451 N L -1.8173
452 A L -1.1218
453 A L -0.6744
454 T L 0.0000
455 T L -0.2154
456 F L 0.0000
457 G L 0.0000
458 K L -1.0682
459 I L 0.0000
460 R L -1.7429
461 S L -1.0174
462 G L -0.9927
463 D L -1.4734
464 F L 0.0000
465 A L 0.0000
466 F L -0.3084
467 Y L 0.0000
468 R L 0.0000
469 K L 0.0000
470 N L 0.0000
471 W L 0.0000
472 L L 0.0000
473 P L 0.0000
474 G L 0.0000
475 P L 0.0000
476 C L 0.0000
477 V L 0.0000
478 K L 0.0000
479 Q L 0.0000
480 Q L 0.0000
481 R L -1.0378
482 F L 0.0000
483 S L -1.1019
484 K L -1.2430
485 T L -0.8955
486 A L -0.7407
487 S L -1.0386
488 Q L -1.4970
489 N L 0.0000
490 Y L -0.9588
491 K L -1.7475
492 I L 0.0000
493 P L 0.0000
494 A L -0.8853
495 S L -1.2509
496 G L -1.4806
497 G L -1.1736
498 N L -1.1403
499 A L -0.9728
500 L L 0.0000
501 L L 0.0000
502 K L -0.3346
503 Y L 0.0973
504 D L 0.0000
505 T L 0.0000
506 H L 0.0000
507 Y L 0.0000
508 T L 0.0000
509 L L 0.0000
510 N L -1.3083
511 N L -2.0459
512 R L 0.0000
513 W L -0.3862
514 S L 0.0000
515 N L 0.0000
516 I L 0.0000
517 A L 0.0000
518 P L 0.0000
519 G L 0.0000
520 P L 0.0000
521 P L 0.0000
522 M L 0.0000
523 A L 0.0000
524 T L 0.0000
525 A L 0.0000
526 G L -0.8069
527 P L -0.7016
528 S L -0.9580
529 D L -1.2320
530 G L -1.2632
531 D L -1.1946
532 F L 0.0000
533 S L 0.0000
534 N L 0.0000
535 A L 0.0000
536 Q L 0.0000
537 L L 0.0000
538 I L 0.0000
539 F L 0.0000
540 P L -0.5680
541 G L -0.7698
542 P L -0.6026
543 S L -0.5450
544 V L -0.5167
545 T L -0.4709
546 G L -0.8480
547 N L -1.2888
548 T L -0.7382
549 T L -0.6252
550 T L -0.4050
551 S L -0.7825
552 A L 0.0000
553 N L -1.7030
554 N L -1.2586
555 L L 0.0000
556 L L -0.5432
557 F L 0.0000
558 T L 0.0000
559 S L 0.0000
560 E L 0.0000
561 E L -1.0947
562 E L -0.6448
563 I L 0.0000
564 A L -0.6732
565 A L 0.0000
566 T L 0.0000
567 N L 0.0000
568 P L 0.0000
569 R L -0.9252
570 D L 0.0000
571 T L 0.0000
572 D L -1.0421
573 M L -0.7751
574 F L 0.0000
575 G L 0.0000
576 Q L -0.6084
577 I L 0.0000
578 A L 0.0000
579 D L -1.4354
580 N L -0.8261
581 N L -0.9884
582 Q L 0.0000
583 N L -1.1754
584 A L -0.8982
585 T L -0.4532
586 T L -0.1616
587 A L 0.0625
588 P L 0.0000
589 I L 1.2555
590 T L 0.0290
591 G L -0.7802
592 N L -1.4888
593 V L 0.0000
594 T L -0.7197
595 A L -0.2797
596 M L 0.0000
597 G L 0.0000
598 V L 0.0000
599 L L 0.0000
600 P L 0.0000
601 G L 0.0000
602 M L 0.0000
603 V L 0.0000
604 W L 0.0000
605 Q L 0.0000
606 N L -0.3199
607 R L 0.0000
608 D L 0.0000
609 I L 0.0000
610 Y L 0.0000
611 Y L 0.0000
612 Q L 0.0000
613 G L 0.0000
614 P L 0.0000
615 I L 0.0000
616 W L 0.0000
617 A L 0.0000
618 K L -0.7066
619 I L 0.0000
620 P L 0.0000
621 H L -0.8104
622 A L 0.0000
623 D L -0.6097
624 G L 0.0000
625 H L -0.4794
626 F L -0.1192
627 H L -0.3252
628 P L -0.3686
629 S L -0.2628
630 P L 0.0000
631 L L 0.0000
632 I L 0.0000
633 G L 0.0000
634 G L -0.1725
635 F L 0.0000
636 G L -0.5761
637 L L 0.0000
638 K L -1.4543
639 H L -1.7061
640 P L 0.0000
641 P L 0.0000
642 P L 0.0000
643 Q L 0.0000
644 I L 0.0000
645 F L 0.0000
646 I L 0.0000
647 K L 0.0000
648 N L 0.0000
649 T L 0.2024
650 P L 0.0169
651 V L 0.3196
652 P L -0.2083
653 A L -0.5146
654 N L -1.2897
655 P L -0.6781
656 A L 0.1333
657 T L 0.1681
658 T L 0.8077
659 F L 1.8562
660 T L 0.7647
661 A L 0.2150
662 A L -0.5159
663 R L -1.6514
664 V L -0.5255
665 D L -1.7912
666 S L -1.0030
667 F L -0.0582
668 I L 0.5476
669 T L 0.2809
670 Q L 0.0000
671 Y L 0.2783
672 S L 0.0000
673 T L 0.3074
674 G L 0.0000
675 Q L -0.1481
676 V L 0.0000
677 A L 0.0000
678 V L 0.0000
679 Q L -1.2056
680 I L 0.0000
681 E L -1.3106
682 W L 0.0000
683 E L -1.5626
684 I L 0.0000
685 E L -2.5474
686 K L -2.8571
687 E L -2.4727
688 R L -2.7748
689 S L -1.2803
690 K L -0.3227
691 R L 0.0000
692 W L 1.1951
693 N L -0.0737
694 P L -0.5719
695 E L -0.8494
696 V L -0.7402
697 Q L -0.9116
698 F L -0.5587
699 T L -0.7588
700 S L -0.9277
701 N L -1.4638
702 Y L -0.9709
703 G L -1.5018
704 N L -2.0256
705 Q L -1.6114
706 S L -0.9361
707 S L -0.3612
708 M L 0.3866
709 L L 0.2262
710 W L 0.1117
711 A L -0.0556
712 P L -0.9136
713 D L -1.2499
714 T L -0.9601
715 T L -1.0877
716 G L -1.6332
717 K L -2.1399
718 Y L -1.0072
719 T L -0.7337
720 E L -0.5444
721 P L 0.0000
722 R L -1.3403
723 V L -0.4929
724 I L 0.0000
725 G L -0.0988
726 S L 0.0000
727 R L 0.0000
728 Y L -0.1382
729 L L 0.0000
730 T L 0.0000
731 N L 0.0000
732 H L 0.0000
733 L L 0.0000
214 G G -0.4581
215 V G 0.8031
216 G G -0.3840
217 N G -1.2369
218 A G -1.0521
219 S G -1.0654
220 G G -1.3437
221 D G -1.6705
222 W G -0.6739
223 H G -1.2112
224 C G -0.9854
225 D G -1.7950
226 S G -0.9748
227 T G -0.5090
228 W G -0.6116
229 S G -1.2701
230 E G -2.4699
231 G G -2.0694
232 K G -2.0079
233 V G 0.0000
234 T G -0.8243
235 T G 0.0000
236 T G 0.0000
237 S G 0.0000
238 T G 0.0000
239 R G 0.0000
240 T G 0.4528
241 W G 0.0000
242 V G 1.1857
243 L G 0.0000
244 P G 0.2254
245 T G -0.2855
246 Y G -0.3273
247 N G -0.5916
248 N G -1.4938
249 H G -0.6057
250 L G -0.0350
251 Y G 0.3152
252 L G 0.1345
253 R G -1.1529
254 L G -0.4039
255 G G -0.7251
256 T G -0.6542
257 T G -1.2858
258 S G -1.3744
259 N G -2.0562
260 S G -1.3252
261 N G -1.0814
262 T G 0.0000
263 Y G -0.6364
264 N G 0.0000
265 G G 0.0000
266 F G -0.0034
267 S G 0.0000
268 T G 0.0000
269 P G 0.0000
270 W G 0.0000
271 G G 0.0000
272 Y G 0.0000
273 F G 0.0000
274 D G 0.0000
275 F G 0.0000
276 N G 0.0000
277 R G -0.3807
278 F G 0.0000
279 H G 0.0000
280 C G 0.0000
281 H G 0.0000
282 F G 0.0000
283 S G -0.8715
284 P G -0.9354
285 R G -1.7088
286 D G 0.0000
287 W G 0.0000
288 Q G -1.4934
289 R G -1.5804
290 L G 0.0000
291 I G 0.0000
292 N G -1.2435
293 N G -2.1057
294 N G 0.0000
295 W G -1.0345
296 G G 0.0000
297 L G 0.0000
298 R G -1.0183
299 P G 0.0000
300 K G -1.8510
301 A G -1.4449
302 M G 0.0000
303 R G -1.7543
304 V G 0.0000
305 K G -1.3162
306 I G 0.0000
307 F G 0.0000
308 N G -1.0420
309 I G 0.0000
310 Q G -0.7075
311 V G 0.0000
312 K G -0.5056
313 E G -0.3121
314 V G 0.3938
315 T G -0.0994
316 T G -0.7824
317 S G -1.3523
318 N G -2.1976
319 G G -2.0379
320 E G -2.4314
321 T G -1.0657
322 T G -0.1075
323 V G 0.7806
324 A G 0.0152
325 N G -0.9222
326 N G -0.3778
327 L G 0.7915
328 T G 0.2398
329 S G 0.0000
330 T G -0.2376
331 V G 0.0000
332 Q G 0.0000
333 I G 0.0000
334 F G 0.0000
335 A G -0.2785
336 D G 0.0000
337 S G -0.4449
338 S G -0.7003
339 Y G -0.3690
340 E G -0.7206
341 L G 0.0000
342 P G 0.0000
343 Y G 0.0000
344 V G 0.0000
345 M G 0.0000
346 D G 0.0000
347 A G -0.1238
348 G G 0.0000
349 Q G 0.0000
350 E G -1.0891
351 G G -0.4366
352 S G -0.3121
353 L G 0.0000
354 P G -0.0534
355 P G -0.2566
356 F G -0.0328
357 P G -0.4586
358 N G -1.1817
359 D G -0.4762
360 V G 1.3706
361 F G 0.0000
362 M G 1.5457
363 V G 0.0000
364 P G 0.0000
365 Q G 0.1031
366 Y G 0.0000
367 G G 0.0000
368 Y G 0.0000
369 C G 0.0000
370 G G -0.1827
371 I G 0.0000
372 V G 0.0000
373 T G -1.3340
374 G G -1.7782
375 E G -2.5760
376 N G -2.6104
377 Q G 0.0000
378 N G -2.1091
379 Q G -1.9971
380 T G -1.6442
381 D G -2.2060
382 R G -1.4090
383 N G -1.2313
384 A G -0.3067
385 F G 0.3863
386 Y G 0.0000
387 C G 0.4504
388 L G 0.0000
389 E G -0.6768
390 Y G 0.7764
391 F G 0.0000
392 P G -0.2623
393 S G -0.3046
394 Q G -0.3608
395 M G 0.2311
396 L G 0.0000
397 R G -1.1333
398 T G -0.7723
399 G G -0.9356
400 N G -1.3483
401 N G -1.5112
402 F G 0.0000
403 E G -1.6735
404 M G -0.8596
405 A G -0.9681
406 Y G -0.9282
407 N G -2.0357
408 F G 0.0000
409 E G -2.1638
410 K G -2.2733
411 V G 0.0000
412 P G -0.5516
413 F G -0.1884
414 H G 0.0000
415 S G 0.0000
416 M G 0.0000
417 Y G 0.0000
418 A G 0.0000
419 H G 0.0000
420 S G 0.0000
421 Q G 0.0000
422 S G 0.0000
423 L G 0.0000
424 D G 0.0000
425 R G 0.0000
426 L G 0.1995
427 M G 0.0000
428 N G 0.0000
429 P G 0.0000
430 L G 0.3297
431 L G -0.2624
432 D G -1.0115
433 Q G 0.0000
434 Y G 0.0000
435 L G 0.0000
436 W G 0.0000
437 H G 0.0000
438 L G 0.0000
439 Q G -0.4568
440 S G 0.0000
441 T G 0.0000
442 T G 0.0000
443 S G -1.6637
444 G G -2.1563
445 E G -2.6876
446 T G -1.9747
447 L G -1.5128
448 N G -2.2187
449 Q G -2.5984
450 G G -2.2112
451 N G -1.8168
452 A G -1.1207
453 A G -0.6736
454 T G 0.0000
455 T G -0.2153
456 F G 0.0000
457 G G 0.0000
458 K G -1.0651
459 I G 0.0000
460 R G -1.7369
461 S G -1.0143
462 G G -0.9910
463 D G -1.4716
464 F G 0.0000
465 A G 0.0000
466 F G -0.3064
467 Y G 0.0000
468 R G 0.0000
469 K G 0.0000
470 N G 0.0000
471 W G 0.0000
472 L G 0.0000
473 P G 0.0000
474 G G 0.0000
475 P G 0.0000
476 C G 0.0000
477 V G 0.0000
478 K G 0.0000
479 Q G 0.0000
480 Q G 0.0000
481 R G -1.0369
482 F G 0.0000
483 S G -1.0993
484 K G -1.2416
485 T G -0.8937
486 A G -0.7391
487 S G -1.0354
488 Q G -1.4903
489 N G 0.0000
490 Y G -0.9560
491 K G -1.7464
492 I G 0.0000
493 P G 0.0000
494 A G -0.8846
495 S G -1.2503
496 G G -1.4805
497 G G -1.1733
498 N G -1.1394
499 A G -0.9721
500 L G 0.0000
501 L G 0.0000
502 K G -0.3340
503 Y G 0.0990
504 D G 0.0000
505 T G 0.0000
506 H G 0.0000
507 Y G 0.0000
508 T G 0.0000
509 L G 0.0000
510 N G -1.3126
511 N G -2.0485
512 R G 0.0000
513 W G -0.3881
514 S G 0.0000
515 N G 0.0000
516 I G 0.0000
517 A G 0.0000
518 P G 0.0000
519 G G 0.0000
520 P G 0.0000
521 P G 0.0000
522 M G 0.0000
523 A G 0.0000
524 T G 0.0000
525 A G 0.0000
526 G G -0.8066
527 P G -0.7013
528 S G -0.9575
529 D G -1.2310
530 G G -1.2612
531 D G -1.1929
532 F G 0.0000
533 S G 0.0000
534 N G 0.0000
535 A G 0.0000
536 Q G 0.0000
537 L G 0.0000
538 I G 0.0000
539 F G 0.0000
540 P G -0.5690
541 G G -0.7707
542 P G -0.6033
543 S G -0.5460
544 V G -0.5187
545 T G -0.4725
546 G G -0.8506
547 N G -1.2922
548 T G -0.7393
549 T G -0.6262
550 T G -0.4052
551 S G -0.7834
552 A G 0.0000
553 N G -1.7032
554 N G -1.2591
555 L G 0.0000
556 L G -0.5434
557 F G 0.0000
558 T G 0.0000
559 S G 0.0000
560 E G 0.0000
561 E G -1.0941
562 E G -0.6449
563 I G 0.0000
564 A G -0.6717
565 A G 0.0000
566 T G 0.0000
567 N G 0.0000
568 P G 0.0000
569 R G -0.9247
570 D G 0.0000
571 T G 0.0000
572 D G -1.0422
573 M G -0.7751
574 F G 0.0000
575 G G 0.0000
576 Q G -0.6077
577 I G 0.0000
578 A G 0.0000
579 D G -1.4357
580 N G -0.8265
581 N G -0.9891
582 Q G 0.0000
583 N G -1.1714
584 A G -0.8951
585 T G -0.4517
586 T G -0.1612
587 A G 0.0622
588 P G 0.0000
589 I G 1.2549
590 T G 0.0290
591 G G -0.7798
592 N G -1.4875
593 V G 0.0000
594 T G -0.7183
595 A G -0.2790
596 M G 0.0000
597 G G 0.0000
598 V G 0.0000
599 L G 0.0000
600 P G 0.0000
601 G G 0.0000
602 M G 0.0000
603 V G 0.0000
604 W G 0.0000
605 Q G 0.0000
606 N G -0.3191
607 R G 0.0000
608 D G 0.0000
609 I G 0.0000
610 Y G 0.0000
611 Y G 0.0000
612 Q G 0.0000
613 G G 0.0000
614 P G 0.0000
615 I G 0.0000
616 W G 0.0000
617 A G 0.0000
618 K G -0.7066
619 I G 0.0000
620 P G 0.0000
621 H G -0.8104
622 A G 0.0000
623 D G -0.6099
624 G G 0.0000
625 H G -0.4795
626 F G -0.1196
627 H G -0.3260
628 P G -0.3686
629 S G -0.2627
630 P G 0.0000
631 L G 0.0000
632 I G 0.0000
633 G G 0.0000
634 G G -0.1723
635 F G 0.0000
636 G G -0.5761
637 L G 0.0000
638 K G -1.4541
639 H G -1.7059
640 P G 0.0000
641 P G 0.0000
642 P G 0.0000
643 Q G 0.0000
644 I G 0.0000
645 F G 0.0000
646 I G 0.0000
647 K G 0.0000
648 N G 0.0000
649 T G 0.2029
650 P G 0.0173
651 V G 0.3201
652 P G -0.2077
653 A G -0.5144
654 N G -1.2895
655 P G -0.6781
656 A G 0.1333
657 T G 0.1681
658 T G 0.8077
659 F G 1.8562
660 T G 0.7645
661 A G 0.2149
662 A G -0.5160
663 R G -1.6515
664 V G -0.5256
665 D G -1.7912
666 S G -1.0030
667 F G -0.0566
668 I G 0.5482
669 T G 0.2818
670 Q G 0.0000
671 Y G 0.2819
672 S G 0.0000
673 T G 0.3073
674 G G 0.0000
675 Q G -0.1482
676 V G 0.0000
677 A G 0.0000
678 V G 0.0000
679 Q G -1.2034
680 I G 0.0000
681 E G -1.3071
682 W G 0.0000
683 E G -1.5537
684 I G 0.0000
685 E G -2.5396
686 K G -2.8536
687 E G -2.4710
688 R G -2.7739
689 S G -1.2802
690 K G -0.3214
691 R G 0.0000
692 W G 1.1964
693 N G -0.0728
694 P G -0.5725
695 E G -0.8518
696 V G -0.7455
697 Q G -0.9151
698 F G -0.5622
699 T G -0.7604
700 S G -0.9285
701 N G -1.4641
702 Y G -0.9712
703 G G -1.5021
704 N G -2.0258
705 Q G -1.6118
706 S G -0.9357
707 S G -0.3603
708 M G 0.3866
709 L G 0.2249
710 W G 0.1110
711 A G -0.0556
712 P G -0.9125
713 D G -1.2468
714 T G -0.9584
715 T G -1.0867
716 G G -1.6322
717 K G -2.1394
718 Y G -1.0075
719 T G -0.7340
720 E G -0.5451
721 P G 0.0000
722 R G -1.3407
723 V G -0.4930
724 I G 0.0000
725 G G -0.0991
726 S G 0.0000
727 R G 0.0000
728 Y G -0.1404
729 L G 0.0000
730 T G 0.0000
731 N G 0.0000
732 H G 0.0000
733 L G 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 -0.1811 4.9668 View CSV PDB
4.5 -0.2087 4.9668 View CSV PDB
5.0 -0.2431 4.9668 View CSV PDB
5.5 -0.2789 4.9668 View CSV PDB
6.0 -0.3099 4.9668 View CSV PDB
6.5 -0.3317 4.9668 View CSV PDB
7.0 -0.3438 4.9668 View CSV PDB
7.5 -0.3498 4.9668 View CSV PDB
8.0 -0.3524 4.9668 View CSV PDB
8.5 -0.3523 4.9668 View CSV PDB
9.0 -0.3486 4.9668 View CSV PDB