Project name: bf2824f44db22d3 [mutate: VA329A]

Status: done

Started: 2026-06-02 17:27:34
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 VA329A
Energy difference between WT (input) and mutated protein (by FoldX) 0.38394 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bf2824f44db22d3/tmp/folded.pdb                (00:00:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:20)
Show buried residues
Minimal score value
0.1081
Maximal score value
3.2031
Average score
1.6253
Total score value
19.504
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 0.1488
327 A A 1.7024
328 V A 2.5232
329 A A 2.2508 mutated: VA329A
330 Y A 1.9135
331 S A 0.3970
332 G A 0.2533
333 S A 1.4866
334 L A 2.9860
335 Y A 3.2031
336 F A 2.5312
337 Q A 0.1081
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 2.5268 5.4056 View CSV PDB
4.5 2.5268 5.4056 View CSV PDB
5.0 2.5268 5.4056 View CSV PDB
5.5 2.5268 5.4056 View CSV PDB
6.0 2.5268 5.4056 View CSV PDB
6.5 2.5268 5.4056 View CSV PDB
7.0 2.5268 5.4056 View CSV PDB
7.5 2.5267 5.4056 View CSV PDB
8.0 2.5265 5.4054 View CSV PDB
8.5 2.5259 5.405 View CSV PDB
9.0 2.5239 5.4036 View CSV PDB