Project name: 842b3ef57e5df0 [mutate: AR199B, SH201B, LK202B, SD204B, IR206B, AY207B]

Status: done

Started: 2026-02-04 17:18:44
Chain sequence(s) B: AQSLRSQIA
input PDB
Selected Chain(s) B
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues AR199B,SH201B,LK202B,SD204B,IR206B,AY207B
Energy difference between WT (input) and mutated protein (by FoldX) -0.888205 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 B 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                                                       (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8a862c5a29edf6f/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)
Show buried residues
Minimal score value
-4.5707
Maximal score value
-0.2019
Average score
-3.2333
Total score value
-29.0995
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
199 R B -2.8403 mutated: AR199B
200 Q B -3.2166
201 H B -3.8080 mutated: SH201B
202 K B -4.1522 mutated: LK202B
203 R B -4.5707
204 D B -4.2499 mutated: SD204B
205 Q B -3.4376
206 R B -2.6223 mutated: IR206B
207 Y B -0.2019 mutated: AY207B
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 -5.5016 -0.9152 View CSV PDB
4.5 -5.6198 -0.9734 View CSV PDB
5.0 -5.7308 -1.0353 View CSV PDB
5.5 -5.8068 -1.0985 View CSV PDB
6.0 -5.8179 -1.1621 View CSV PDB
6.5 -5.7689 -1.2256 View CSV PDB
7.0 -5.7053 -1.2886 View CSV PDB
7.5 -5.6558 -1.3495 View CSV PDB
8.0 -5.612 -1.4052 View CSV PDB
8.5 -5.5509 -1.4493 View CSV PDB
9.0 -5.4574 -1.478 View CSV PDB