Project name: Protein

Status: done

Started: 2026-02-17 23:29:32
Chain sequence(s) A: GSTGEDAHLTQYKPKEPVTTRQVRTIVEEVQDGKVISSREQVHQTTR
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f750394e1d073c/tmp/folded.pdb                 (00:00:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)
Show buried residues
Minimal score value
-2.9558
Maximal score value
2.3728
Average score
-1.0519
Total score value
-49.4404
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
387 G A -0.6412
388 S A -0.7843
389 T A -0.9239
390 G A -1.8855
391 E A -2.9463
392 D A -2.9558
393 A A -1.3563
394 H A -0.7500
395 L A 0.9130
396 T A 0.1802
397 Q A -0.6004
398 Y A -0.0888
399 K A -2.0453
400 P A -2.1818
401 K A -2.7312
402 E A -2.3534
403 P A -0.6308
404 V A 0.5922
405 T A -0.5146
406 T A -0.8634
407 R A -2.0836
408 Q A -2.0431
409 V A -0.2982
410 R A -1.4392
411 T A 0.6430
412 I A 2.3728
413 V A 1.4188
414 E A -1.0410
415 E A -2.1976
416 V A -1.0686
417 Q A -1.9976
418 D A -2.5539
419 G A -1.4926
420 K A -1.3580
421 V A 1.0658
422 I A 1.8004
423 S A 0.0605
424 S A -0.8821
425 R A -2.5035
426 E A -2.8352
427 Q A -2.1035
428 V A -0.3801
429 H A -1.3848
430 Q A -1.6275
431 T A -1.4867
432 T A -1.3762
433 R A -2.0811
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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.1907 2.9213 View CSV PDB
4.5 -1.2947 2.8598 View CSV PDB
5.0 -1.4265 2.7749 View CSV PDB
5.5 -1.5525 2.6808 View CSV PDB
6.0 -1.6395 2.592 View CSV PDB
6.5 -1.6725 2.5233 View CSV PDB
7.0 -1.6605 2.4834 View CSV PDB
7.5 -1.6246 2.4661 View CSV PDB
8.0 -1.579 2.4599 View CSV PDB
8.5 -1.5274 2.4578 View CSV PDB
9.0 -1.4696 2.4571 View CSV PDB