Project name: b42ba36b60a3436

Status: done

Started: 2025-12-13 15:53:16
Chain sequence(s) A: MQWSGARALEALLTVAGELRGPPLQLDTGQLLKIAKRGGVTAVEAVHAWRNALTGAPLNLTPEQVVAIASHDGGKQALETVQRLLPVLCQAHGLTPQQVVAIASHDGGKQALETVQRLLPVLCQAHGLTPEQVVAIASHDGGKQALETVQALLPVLCQAHGLTPEQVVAIASNGGGKQALETVQRLLPVLCQAHGLTPQQVVAIASNGGGKQALETVQRLLPVLCQAHGLTPQQVVAIASRGGGKQALETVQRLLPVLCQAHGLTPQQVVAIASNNGGKQALETVQRLLPVLCQAHGLTPQQVVAIASHDGGKQALETVQRLLPVLCQAHGLTPQQVVAIASNNGGKQALETVQRLLPVLCQAHGLTPEQVVAIASNGGGKQALETVQRLLPVLCQAHGLTPEQVVAIASHDGGKQALETVQRLLPVLCQAHGLTPQQVVAIASNGGGRPALESIVAQLSRPDPALAALTNDHLVALACLGGRPALDAVKKL
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
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 A 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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:10:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b42ba36b60a3436/tmp/folded.pdb                (00:10:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:47)
Show buried residues

Minimal score value
-3.2612
Maximal score value
1.2934
Average score
-0.8063
Total score value
-396.6949

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
230 M A 0.8484
231 Q A -0.2171
232 W A 0.6360
233 S A 0.0240
234 G A -0.5642
235 A A -0.8433
236 R A -2.0507
237 A A -0.9920
238 L A -0.1729
239 E A -1.3306
240 A A -0.5149
241 L A 0.4894
242 L A 0.8989
243 T A 0.1065
244 V A -0.5128
245 A A -0.3019
246 G A -1.0270
247 E A -1.5272
248 L A 0.0000
249 R A -2.4797
250 G A -1.7504
251 P A -1.2819
252 P A -1.2555
253 L A 0.0000
254 Q A -2.5803
255 L A 0.0000
256 D A -2.5081
257 T A -1.2863
258 G A -0.8758
259 Q A -1.7829
260 L A -0.9083
261 L A -0.8069
262 K A -2.4794
263 I A 0.0000
264 A A -1.1939
265 K A -2.8093
266 R A -3.2612
267 G A -2.1021
268 G A -1.1267
269 V A 0.6630
270 T A -0.1969
271 A A 0.0000
272 V A 0.0000
273 E A -1.3873
274 A A 0.0000
275 V A 0.0000
276 H A -1.1560
277 A A -0.7370
278 W A -0.7080
279 R A -1.1741
280 N A -1.6051
281 A A -0.9009
282 L A 0.0000
283 T A -1.0962
284 G A -1.0713
285 A A -0.6528
286 P A -0.5855
287 L A -0.8795
288 N A -1.5107
289 L A 0.0000
290 T A -1.0128
291 P A -1.5019
292 E A -2.1066
293 Q A -1.3856
294 V A 0.0000
295 V A 0.0000
296 A A -0.8767
297 I A 0.0000
298 A A 0.0000
299 S A -1.9317
300 H A -2.5117
301 D A -3.0853
302 G A -2.2046
303 G A 0.0000
304 K A -1.7630
305 Q A -2.0751
306 A A 0.0000
307 L A 0.0000
308 E A -1.9144
309 T A 0.0000
310 V A 0.0000
311 Q A -1.2631
312 R A -1.9298
313 L A -0.8052
314 L A 0.0000
315 P A -0.3893
316 V A 0.0801
317 L A 0.0000
318 C A -0.5778
319 Q A -1.0606
320 A A -0.4792
321 H A -0.6341
322 G A -0.8348
323 L A 0.0000
324 T A -0.8029
325 P A -0.9296
326 Q A -1.3644
327 Q A -1.0585
328 V A 0.0000
329 V A 0.0000
330 A A -0.5055
331 I A 0.0000
332 A A 0.0000
333 S A -0.7526
334 H A -1.3975
335 D A -2.2172
336 G A -2.0462
337 G A 0.0000
338 K A -2.0063
339 Q A -2.2642
340 A A 0.0000
341 L A 0.0000
342 E A -1.7343
343 T A 0.0000
344 V A 0.0000
345 Q A -1.1858
346 R A -2.0949
347 L A -1.1902
348 L A 0.0000
349 P A -0.5036
350 V A -0.1007
351 L A 0.0000
352 C A -0.7146
353 Q A -1.0929
354 A A -0.5412
355 H A -0.6730
356 G A -0.8544
357 L A 0.0000
358 T A -1.0347
359 P A -1.2025
360 E A -2.0032
361 Q A -1.4013
362 V A 0.0000
363 V A 0.0000
364 A A -0.6783
365 I A 0.0000
366 A A 0.0000
367 S A -0.7072
368 H A -1.3985
369 D A -2.1189
370 G A -2.1071
371 G A 0.0000
372 K A -2.5233
373 Q A -2.6403
374 A A 0.0000
375 L A 0.0000
376 E A -2.5249
377 T A 0.0000
378 V A 0.0000
379 Q A -0.7645
380 A A -0.3209
381 L A -0.4148
382 L A 0.0000
383 P A -0.0983
384 V A 0.2959
385 L A 0.0000
386 C A -0.4523
387 Q A -1.0496
388 A A -0.5209
389 H A -0.6478
390 G A -0.8133
391 L A 0.0000
392 T A -0.9862
393 P A -1.1711
394 E A -1.9878
395 Q A -1.2502
396 V A 0.0000
397 V A 0.0000
398 A A -0.6665
399 I A 0.0000
400 A A 0.0000
401 S A -0.4911
402 N A -0.9978
403 G A -1.4770
404 G A -1.6393
405 G A 0.0000
406 K A -2.6023
407 Q A -2.5376
408 A A 0.0000
409 L A 0.0000
410 E A -3.0079
411 T A 0.0000
412 V A 0.0000
413 Q A -1.7431
414 R A -2.3436
415 L A 0.0000
416 L A 0.0000
417 P A -0.5789
418 V A -0.1625
419 L A 0.0000
420 C A -0.6918
421 Q A -1.1590
422 A A -0.5745
423 H A -0.7192
424 G A -0.8768
425 L A 0.0000
426 T A -0.8449
427 P A -0.9017
428 Q A -1.3845
429 Q A -1.0200
430 V A 0.0000
431 V A 0.0000
432 A A -0.7585
433 I A 0.0000
434 A A 0.0000
435 S A -0.7265
436 N A -1.1860
437 G A -1.2711
438 G A -1.5908
439 G A 0.0000
440 K A -2.5024
441 Q A -2.3015
442 A A 0.0000
443 L A 0.0000
444 E A -2.8268
445 T A 0.0000
446 V A 0.0000
447 Q A -1.7088
448 R A -2.3757
449 L A 0.0000
450 L A 0.0000
451 P A -0.6852
452 V A -0.2711
453 L A 0.0000
454 C A -0.6926
455 Q A -1.1182
456 A A -0.5904
457 H A -0.7474
458 G A -0.8553
459 L A 0.0000
460 T A -0.8372
461 P A -0.9273
462 Q A -1.3867
463 Q A -1.0547
464 V A 0.0000
465 V A 0.0000
466 A A -1.0536
467 I A 0.0000
468 A A 0.0000
469 S A 0.0000
470 R A -2.3348
471 G A -2.2055
472 G A 0.0000
473 G A -2.1038
474 K A -2.3466
475 Q A -2.4860
476 A A 0.0000
477 L A 0.0000
478 E A -2.2489
479 T A 0.0000
480 V A 0.0000
481 Q A -1.4936
482 R A -2.1638
483 L A -1.2712
484 L A 0.0000
485 P A -0.6847
486 V A -0.2675
487 L A 0.0000
488 C A -0.5834
489 Q A -1.1751
490 A A -0.6182
491 H A -0.9153
492 G A -0.8612
493 L A 0.0000
494 T A -0.8175
495 P A -0.9755
496 Q A -1.3964
497 Q A -0.9662
498 V A 0.0000
499 V A 0.0000
500 A A -0.6856
501 I A 0.0000
502 A A 0.0000
503 S A -1.3252
504 N A -1.9649
505 N A -2.4732
506 G A -2.1840
507 G A 0.0000
508 K A -2.4339
509 Q A -2.4103
510 A A 0.0000
511 L A 0.0000
512 E A -2.8656
513 T A 0.0000
514 V A 0.0000
515 Q A -1.7919
516 R A -2.2281
517 L A -1.0484
518 L A 0.0000
519 P A -0.3485
520 V A 0.2146
521 L A 0.0000
522 C A -0.4174
523 Q A -1.1083
524 A A -0.7533
525 H A -1.2745
526 G A -0.9089
527 L A 0.0000
528 T A -0.7748
529 P A -0.8509
530 Q A -1.3650
531 Q A -0.9634
532 V A 0.0000
533 V A 0.0000
534 A A -0.4860
535 I A 0.0000
536 A A 0.0000
537 S A -0.7814
538 H A -1.4047
539 D A -1.9454
540 G A -1.8110
541 G A 0.0000
542 K A -2.1601
543 Q A -2.0563
544 A A 0.0000
545 L A 0.0000
546 E A -2.1379
547 T A 0.0000
548 V A 0.0000
549 Q A -1.3799
550 R A -2.1227
551 L A -1.2229
552 L A 0.0000
553 P A -0.6401
554 V A 0.0314
555 L A 0.0000
556 C A -0.6366
557 Q A -1.0959
558 A A -0.5285
559 H A -0.7333
560 G A -0.8626
561 L A 0.0000
562 T A -0.8123
563 P A -1.0358
564 Q A -1.3296
565 Q A -0.9806
566 V A 0.0000
567 V A 0.0000
568 A A -0.4363
569 I A 0.0000
570 A A 0.0000
571 S A -0.6773
572 N A -1.5054
573 N A -2.0773
574 G A -1.8125
575 G A 0.0000
576 K A -2.4287
577 Q A -2.4516
578 A A 0.0000
579 L A 0.0000
580 E A -2.6229
581 T A 0.0000
582 V A 0.0000
583 Q A -1.6465
584 R A -2.3095
585 L A 0.0000
586 L A 0.0000
587 P A -0.6910
588 V A -0.2114
589 L A 0.0000
590 C A -0.5618
591 Q A -1.1512
592 A A -0.5777
593 H A -0.7378
594 G A -0.8668
595 L A 0.0000
596 T A -1.0266
597 P A -1.2363
598 E A -1.9814
599 Q A -1.3162
600 V A 0.0000
601 V A 0.0000
602 A A -0.6331
603 I A 0.0000
604 A A 0.0000
605 S A -0.6205
606 N A -1.4663
607 G A -1.8550
608 G A -1.9810
609 G A 0.0000
610 K A -2.4675
611 Q A -2.6576
612 A A 0.0000
613 L A 0.0000
614 E A -2.6923
615 T A 0.0000
616 V A 0.0000
617 Q A -1.7276
618 R A -2.2128
619 L A -1.2256
620 L A 0.0000
621 P A -0.6289
622 V A -0.2843
623 L A 0.0000
624 C A -0.5548
625 Q A -1.1569
626 A A -0.5888
627 H A -0.7508
628 G A -0.8783
629 L A 0.0000
630 T A -1.0207
631 P A -1.2453
632 E A -2.0273
633 Q A -1.3510
634 V A 0.0000
635 V A 0.0000
636 A A -0.7186
637 I A 0.0000
638 A A 0.0000
639 S A -0.9331
640 H A -1.7953
641 D A -2.8329
642 G A -2.2963
643 G A 0.0000
644 K A -2.5838
645 Q A -2.1863
646 A A 0.0000
647 L A 0.0000
648 E A -2.1636
649 T A 0.0000
650 V A 0.0000
651 Q A -1.5636
652 R A -2.3078
653 L A -1.1065
654 L A 0.0000
655 P A -0.6095
656 V A -0.0967
657 L A 0.0000
658 C A -0.5205
659 Q A -1.1513
660 A A -0.5126
661 H A -0.6656
662 G A -0.9253
663 L A 0.0000
664 T A -0.7825
665 P A -0.9171
666 Q A -1.4003
667 Q A -1.0581
668 V A 0.0000
669 V A 0.0000
670 A A -0.3418
671 I A 0.0000
672 A A 0.0000
673 S A -0.7665
674 N A -1.1460
675 G A -1.7069
676 G A -1.8051
677 G A 0.0000
678 R A -2.0736
679 P A -1.7531
680 A A 0.0000
681 L A 0.0000
682 E A -2.3063
683 S A 0.0000
684 I A 0.0000
685 V A -0.6046
686 A A -1.0993
687 Q A -1.2580
688 L A -0.6054
689 S A -1.0201
690 R A -2.0478
691 P A -1.0242
692 D A -1.5096
693 P A -0.7515
694 A A 0.1292
695 L A 0.8699
696 A A 0.7284
697 A A 0.5879
698 L A 0.2065
699 T A -0.6872
700 N A -1.6638
701 D A -2.3708
702 H A -1.6041
703 L A 0.0000
704 V A 0.0000
705 A A -0.2798
706 L A 0.1420
707 A A 0.0000
708 C A 0.4325
709 L A 1.2934
710 G A -0.1388
711 G A 0.0000
712 R A -2.0697
713 P A -1.1787
714 A A -0.7511
715 L A 0.0000
716 D A -1.5944
717 A A -1.0212
718 V A -0.5239
719 K A -1.5362
720 K A -1.5234
721 L A 0.4089
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.4605 2.9325 View CSV PDB
4.5 -0.4993 2.9325 View CSV PDB
5.0 -0.5464 2.9325 View CSV PDB
5.5 -0.5928 2.9325 View CSV PDB
6.0 -0.6299 2.9325 View CSV PDB
6.5 -0.6514 2.9325 View CSV PDB
7.0 -0.6571 2.9325 View CSV PDB
7.5 -0.6521 2.9325 View CSV PDB
8.0 -0.6413 2.9325 View CSV PDB
8.5 -0.6264 2.9325 View CSV PDB
9.0 -0.6073 2.9325 View CSV PDB