Project name: dfd505a299285b9 [mutate: LA334A]

Status: done

Started: 2026-06-02 17:41:39
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 LA334A
Energy difference between WT (input) and mutated protein (by FoldX) 1.29686 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
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                                          (00:00:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dfd505a299285b9/tmp/folded.pdb                (00:00:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:20)
Show buried residues
Minimal score value
-0.0398
Maximal score value
3.4504
Average score
1.7468
Total score value
20.9611
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 0.1900
327 A A 1.8453
328 V A 3.1307
329 V A 3.4504
330 Y A 2.4405
331 S A 0.5663
332 G A 0.3270
333 S A 1.3231
334 A A 2.2883 mutated: LA334A
335 Y A 3.0133
336 F A 2.4260
337 Q A -0.0398
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 2.4658 5.2565 View CSV PDB
4.5 2.4658 5.2565 View CSV PDB
5.0 2.4658 5.2565 View CSV PDB
5.5 2.4658 5.2565 View CSV PDB
6.0 2.4658 5.2565 View CSV PDB
6.5 2.4658 5.2565 View CSV PDB
7.0 2.4657 5.2565 View CSV PDB
7.5 2.4657 5.2564 View CSV PDB
8.0 2.4654 5.2563 View CSV PDB
8.5 2.4647 5.256 View CSV PDB
9.0 2.4625 5.2548 View CSV PDB