Project name: 22p

Status: done

Started: 2026-02-10 12:00:05
Chain sequence(s) A: KLRAKIKGFLQHIIGA
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
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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a96ee136669f5ad/tmp/folded.pdb                (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:02)
Show buried residues
Minimal score value
-2.3321
Maximal score value
2.2955
Average score
-0.2698
Total score value
-4.3167
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
1 K A -1.7974
2 L A -0.9331
3 R A -2.3321
4 A A -1.7406
5 K A -1.8279
6 I A -0.7618
7 K A -1.6828
8 G A -0.8599
9 F A 1.3123
10 L A 0.8342
11 Q A -0.2217
12 H A 0.2237
13 I A 2.0752
14 I A 2.2955
15 G A 0.5801
16 A A 0.5196
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 -0.9303 3.7975 View CSV PDB
4.5 -0.9161 3.8025 View CSV PDB
5.0 -0.8754 3.817 View CSV PDB
5.5 -0.7749 3.8532 View CSV PDB
6.0 -0.5828 3.9203 View CSV PDB
6.5 -0.3086 4.0022 View CSV PDB
7.0 0.0015 4.0653 View CSV PDB
7.5 0.3137 4.0975 View CSV PDB
8.0 0.6207 4.1667 View CSV PDB
8.5 0.9232 4.4546 View CSV PDB
9.0 1.2191 4.7362 View CSV PDB