Project name: 2b4f636dda3f4e3 [mutate: SA333A]

Status: done

Started: 2026-06-02 14:08:49
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 SA333A
Energy difference between WT (input) and mutated protein (by FoldX) -0.095883 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/2b4f636dda3f4e3/tmp/folded.pdb                (00:00:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:27)
Show buried residues
Minimal score value
0.1114
Maximal score value
4.0524
Average score
2.232
Total score value
26.7842
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 0.1617
327 A A 2.0976
328 V A 3.4544
329 V A 4.0524
330 Y A 2.8136
331 S A 0.8209
332 G A 0.7190
333 A A 2.1913 mutated: SA333A
334 L A 3.8167
335 Y A 3.7390
336 F A 2.8062
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 3.0161 5.644 View CSV PDB
4.5 3.0161 5.644 View CSV PDB
5.0 3.0161 5.644 View CSV PDB
5.5 3.0161 5.644 View CSV PDB
6.0 3.0161 5.644 View CSV PDB
6.5 3.0161 5.644 View CSV PDB
7.0 3.0161 5.644 View CSV PDB
7.5 3.016 5.644 View CSV PDB
8.0 3.0158 5.6439 View CSV PDB
8.5 3.015 5.6437 View CSV PDB
9.0 3.0128 5.6432 View CSV PDB