Project name: a31e87ad48bca47 [mutate: AR327A]

Status: done

Started: 2026-06-02 17:25:31
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 AR327A
Energy difference between WT (input) and mutated protein (by FoldX) -0.407457 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.         (00:00:01)
[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/a31e87ad48bca47/tmp/folded.pdb                (00:00:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:22)
Show buried residues
Minimal score value
-0.7714
Maximal score value
3.2197
Average score
1.353
Total score value
16.2364
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 -0.7714
327 R A -0.0148 mutated: AR327A
328 V A 2.2038
329 V A 3.2197
330 Y A 2.3536
331 S A 0.6558
332 G A 0.4624
333 S A 1.6080
334 L A 2.4551
335 Y A 2.6720
336 F A 1.7809
337 Q A -0.3887
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 1.2943 3.3185 View CSV PDB
4.5 1.2943 3.3185 View CSV PDB
5.0 1.2943 3.3185 View CSV PDB
5.5 1.2943 3.3185 View CSV PDB
6.0 1.2943 3.3185 View CSV PDB
6.5 1.2943 3.3185 View CSV PDB
7.0 1.2943 3.3185 View CSV PDB
7.5 1.2942 3.3185 View CSV PDB
8.0 1.294 3.3184 View CSV PDB
8.5 1.2936 3.3182 View CSV PDB
9.0 1.292 3.3174 View CSV PDB