Project name: 253ff73e96d27a0 [mutate: SQ331A]

Status: done

Started: 2026-06-01 15:14:32
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 SQ331A
Energy difference between WT (input) and mutated protein (by FoldX) -0.440762 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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]       FoldX:    Building mutant model                                                       (00:00:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/253ff73e96d27a0/tmp/folded.pdb                (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)
Show buried residues
Minimal score value
-0.2057
Maximal score value
3.7782
Average score
1.9676
Total score value
23.6111
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 0.1558
327 A A 2.0846
328 V A 3.4060
329 V A 3.7782
330 Y A 2.2777
331 Q A -0.2057 mutated: SQ331A
332 G A 0.1665
333 S A 1.7605
334 L A 3.5992
335 Y A 3.6930
336 F A 2.7839
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 2.8184 5.5389 View CSV PDB
4.5 2.8184 5.5389 View CSV PDB
5.0 2.8184 5.5389 View CSV PDB
5.5 2.8184 5.5389 View CSV PDB
6.0 2.8184 5.5389 View CSV PDB
6.5 2.8184 5.5389 View CSV PDB
7.0 2.8184 5.5389 View CSV PDB
7.5 2.8183 5.5389 View CSV PDB
8.0 2.8182 5.5389 View CSV PDB
8.5 2.8177 5.5387 View CSV PDB
9.0 2.8161 5.5382 View CSV PDB