Project name: f057dbe552b90ef

Status: done

Started: 2026-02-11 13:36:48
Chain sequence(s) E: TNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCG
input PDB
Selected Chain(s) E
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]                                                (00:00:10)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:10)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with E chain(s) selected             (00:00:10)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:10)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:11)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f057dbe552b90ef/tmp/folded.pdb                (00:03:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:25)
Show buried residues
Minimal score value
-2.9938
Maximal score value
1.8356
Average score
-0.4307
Total score value
-83.5636
Download the table (csv)

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
333 T E -0.4422
334 N E -0.6545
335 L E 0.6182
336 C E 0.0000
337 P E -0.5251
338 F E 0.0000
339 G E -1.6267
340 E E -2.5521
341 V E 0.0000
342 F E 0.0000
343 N E -2.2973
344 A E -1.9005
345 T E -1.3072
346 R E -1.8973
347 F E 0.0000
348 A E -0.7189
349 S E -0.2581
350 V E 0.0000
351 Y E 0.4438
352 A E 0.1368
353 W E 0.0000
354 N E -1.3547
355 R E -1.6029
356 K E -2.0874
357 R E -2.2554
358 I E 0.0000
359 S E -1.1435
360 N E -1.2547
361 C E -0.3663
362 V E 0.0638
363 A E 0.0000
364 D E -0.5488
365 Y E 0.0000
366 S E 0.0539
367 V E 1.2236
368 L E 0.7331
369 Y E 0.4809
370 N E -0.2853
371 S E 0.0584
372 A E -0.0072
373 S E -0.1536
374 F E 0.2138
375 S E -0.2242
376 T E -0.4397
377 F E -0.2882
378 K E -1.4261
379 C E -0.6057
380 Y E -0.5138
381 G E -0.6290
382 V E -0.4582
383 S E -0.8644
384 P E 0.0000
385 T E -1.2462
386 K E -2.1925
387 L E 0.0000
388 N E -1.5412
389 D E -2.2235
390 L E -0.4197
391 C E 0.4493
392 F E 0.0000
393 T E 0.0000
394 N E -0.3035
395 V E 0.0000
396 Y E -1.0045
397 A E 0.0000
398 D E 0.0000
399 S E 0.0000
400 F E 0.0000
401 V E 0.0000
402 I E 0.0000
403 R E -0.1817
404 G E -0.1911
405 D E -0.7742
406 E E -1.2049
407 V E -1.1171
408 R E -2.2449
409 Q E -1.7456
410 I E 0.0000
411 A E -1.3032
412 P E -1.7949
413 G E -1.6889
414 Q E -1.8150
415 T E -1.2909
416 G E -1.1537
417 K E -1.1139
418 I E 0.0000
419 A E 0.0000
420 D E -1.5458
421 Y E -1.2668
422 N E 0.0000
423 Y E 0.0000
424 K E -1.6354
425 L E 0.0000
426 P E -2.0084
427 D E -2.9938
428 D E -2.7846
429 F E 0.0000
430 T E -0.8420
431 G E 0.0000
432 C E 0.0000
433 V E 0.0000
434 I E 0.0000
435 A E 0.0000
436 W E -0.0277
437 N E -0.3342
438 S E 0.0000
439 N E -0.5307
440 N E -1.0791
441 L E 0.2235
442 D E 0.0000
443 S E -0.6988
444 K E -1.0549
445 V E 0.4655
446 G E -0.0729
447 G E 0.0000
448 N E 0.0184
449 Y E 0.6166
450 N E -0.0878
451 Y E 0.0000
452 L E 0.4042
453 Y E 0.2331
454 R E 0.0000
455 L E 0.3593
456 F E -0.1377
457 R E -1.5560
458 K E -2.1762
459 S E -1.8891
460 N E -2.4254
461 L E 0.0000
462 K E -2.3424
463 P E -1.5766
464 F E -0.5888
465 E E -1.4371
466 R E -1.0361
467 D E 0.1545
468 I E 1.4139
469 S E 0.1731
470 T E -0.3359
471 E E -1.3786
472 I E -0.7275
473 Y E -0.5944
474 Q E -1.6508
475 A E -0.5355
476 G E -0.4861
477 S E -0.7068
478 T E -0.5263
479 P E -0.9105
480 C E 0.0000
481 N E -1.6549
482 G E -0.9414
483 V E 0.4550
484 E E -0.7086
485 G E -0.1014
486 F E 1.2989
487 N E -0.0116
488 C E 0.0000
489 Y E 0.5383
490 F E 0.4421
491 P E 0.0000
492 L E 0.0000
493 Q E 0.0762
494 S E 0.1245
495 Y E 0.0000
496 G E 0.0029
497 F E 0.0000
498 Q E -0.7856
499 P E -0.4911
500 T E -0.1085
501 N E 0.0648
502 G E 0.4806
503 V E 1.5176
504 G E 0.7697
505 Y E 1.1068
506 Q E 0.2571
507 P E 0.0000
508 Y E 0.1808
509 R E 0.0000
510 V E 0.0000
511 V E 0.0000
512 V E 0.0000
513 L E 0.0000
514 S E -0.2488
515 F E 0.0000
516 E E 0.6741
517 L E 1.8356
518 L E 1.5682
519 H E -0.0053
520 A E 0.1058
521 P E -0.1204
522 A E 0.2200
523 T E -0.4517
524 V E 0.0000
525 C E -0.2737
526 G E -0.6965
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.
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 -0.2579 4.155 View CSV PDB
4.5 -0.2952 4.1116 View CSV PDB
5.0 -0.3384 4.04 View CSV PDB
5.5 -0.378 3.9505 View CSV PDB
6.0 -0.404 3.8577 View CSV PDB
6.5 -0.4116 3.776 View CSV PDB
7.0 -0.4034 3.7192 View CSV PDB
7.5 -0.386 3.69 View CSV PDB
8.0 -0.3633 3.6784 View CSV PDB
8.5 -0.3363 3.6744 View CSV PDB
9.0 -0.3045 3.6729 View CSV PDB