Project name: 842b3ef57e5df0 [mutate: AR199B, SH201B, LK202B, SD204B, IR206B, AY207B] [mutate: RW199B]

Status: done

Started: 2026-02-04 17:34:17
Chain sequence(s) B: RQHKRDQRY
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 RW199B
Energy difference between WT (input) and mutated protein (by FoldX) 0.304952 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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       FoldX:    Building mutant model                                                       (00:00:16)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d5314478871e322/tmp/folded.pdb                (00:00:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)
Show buried residues
Minimal score value
-4.5707
Maximal score value
0.1908
Average score
-2.6192
Total score value
-23.5732
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 W B 0.1908 mutated: RW199B
200 Q B -1.7431
201 H B -3.1274
202 K B -3.8111
203 R B -4.5707
204 D B -4.2499
205 Q B -3.4376
206 R B -2.6223
207 Y B -0.2019
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 -3.9338 1.959 View CSV PDB
4.5 -4.0493 1.9625 View CSV PDB
5.0 -4.1635 1.9732 View CSV PDB
5.5 -4.2505 2.0019 View CSV PDB
6.0 -4.2796 2.0632 View CSV PDB
6.5 -4.2461 2.1558 View CSV PDB
7.0 -4.1886 2.2532 View CSV PDB
7.5 -4.1413 2.335 View CSV PDB
8.0 -4.1018 2.4024 View CSV PDB
8.5 -4.0497 2.4629 View CSV PDB
9.0 -3.9666 2.5204 View CSV PDB