Project name: dc7ee546c21b56 [mutate: SN333A]

Status: done

Started: 2026-06-02 14:11:44
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 SN333A
Energy difference between WT (input) and mutated protein (by FoldX) -0.304894 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                                          (00:00:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dc7ee546c21b56/tmp/folded.pdb                 (00:00:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:27)
Show buried residues
Minimal score value
0.0516
Maximal score value
3.5659
Average score
1.8007
Total score value
21.6086
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 0.1479
327 A A 1.9866
328 V A 3.1659
329 V A 3.5659
330 Y A 2.3962
331 S A 0.4868
332 G A 0.1531
333 N A 1.0033 mutated: SN333A
334 L A 2.9103
335 Y A 3.1958
336 F A 2.5452
337 Q A 0.0516
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 2.6122 5.3618 View CSV PDB
4.5 2.6122 5.3618 View CSV PDB
5.0 2.6122 5.3618 View CSV PDB
5.5 2.6122 5.3618 View CSV PDB
6.0 2.6122 5.3618 View CSV PDB
6.5 2.6122 5.3618 View CSV PDB
7.0 2.6122 5.3618 View CSV PDB
7.5 2.6121 5.3618 View CSV PDB
8.0 2.6119 5.3617 View CSV PDB
8.5 2.6112 5.3617 View CSV PDB
9.0 2.6091 5.3614 View CSV PDB