Project name: c7328690c9ac5b6 [mutate: VA328A]

Status: done

Started: 2026-06-02 17:27:07
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 VA328A
Energy difference between WT (input) and mutated protein (by FoldX) 0.664729 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                                                       (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c7328690c9ac5b6/tmp/folded.pdb                (00:00:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:21)
Show buried residues
Minimal score value
-0.0657
Maximal score value
3.5082
Average score
1.8997
Total score value
22.7965
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 -0.0657
327 A A 1.6048
328 A A 2.4186 mutated: VA328A
329 V A 3.5082
330 Y A 2.5166
331 S A 0.7775
332 G A 0.6458
333 S A 1.8873
334 L A 3.4524
335 Y A 3.3767
336 F A 2.5629
337 Q A 0.1114
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 2.6298 5.4034 View CSV PDB
4.5 2.6298 5.4034 View CSV PDB
5.0 2.6298 5.4034 View CSV PDB
5.5 2.6298 5.4034 View CSV PDB
6.0 2.6298 5.4034 View CSV PDB
6.5 2.6297 5.4034 View CSV PDB
7.0 2.6297 5.4034 View CSV PDB
7.5 2.6296 5.4033 View CSV PDB
8.0 2.6295 5.4033 View CSV PDB
8.5 2.6289 5.4031 View CSV PDB
9.0 2.6269 5.4026 View CSV PDB