Project name: 42a98311ddaa0dd [mutate: QA337A]

Status: done

Started: 2026-06-02 17:43:49
Chain sequence(s) A: GAVVYSSGSLYFQ
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
Mutated residues QA337A
Energy difference between WT (input) and mutated protein (by FoldX) -0.113171 kcal/mol
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.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/42a98311ddaa0dd/tmp/folded.pdb                (00:00:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:24)
Show buried residues
Minimal score value
0.3858
Maximal score value
3.995
Average score
2.414
Total score value
28.9677
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
326 G A 0.3858
327 A A 2.3563
328 V A 3.4060
329 V A 3.9950
330 Y A 2.7620
331 S A 0.7797
332 G A 0.6495
333 S A 2.0444
334 L A 3.8662
335 Y A 3.9545
336 F A 3.4001
337 A A 1.3682 mutated: QA337A
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 3.0662 6.3278 View CSV PDB
4.5 3.0662 6.3278 View CSV PDB
5.0 3.0662 6.3278 View CSV PDB
5.5 3.0662 6.3278 View CSV PDB
6.0 3.0662 6.3278 View CSV PDB
6.5 3.0662 6.3278 View CSV PDB
7.0 3.0662 6.3278 View CSV PDB
7.5 3.0662 6.3278 View CSV PDB
8.0 3.066 6.3277 View CSV PDB
8.5 3.0655 6.3275 View CSV PDB
9.0 3.064 6.327 View CSV PDB