Project name: bc2048745639953

Status: done

Started: 2026-02-10 06:37:03
Chain sequence(s) A: KIKVRLRAKGFLQHIIGA
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.         (00:00:02)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bc2048745639953/tmp/folded.pdb                (00:00:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)
Show buried residues
Minimal score value
-1.7159
Maximal score value
2.5941
Average score
-0.0071
Total score value
-0.1278
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 -0.9960
2 I A 0.6644
3 K A -0.9806
4 V A -0.2519
5 R A -1.5729
6 L A -0.3017
7 R A -1.6314
8 A A -1.1290
9 K A -1.7159
10 G A -0.8722
11 F A 1.2755
12 L A 1.0206
13 Q A -0.1345
14 H A 0.3774
15 I A 2.5941
16 I A 2.3385
17 G A 0.5766
18 A A 0.6112
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 -0.9166 3.9402 View CSV PDB
4.5 -0.9067 3.9489 View CSV PDB
5.0 -0.8779 3.9738 View CSV PDB
5.5 -0.8046 4.0345 View CSV PDB
6.0 -0.6583 4.1432 View CSV PDB
6.5 -0.4432 4.2696 View CSV PDB
7.0 -0.1969 4.3628 View CSV PDB
7.5 0.0526 4.4089 View CSV PDB
8.0 0.299 4.4265 View CSV PDB
8.5 0.5425 4.4324 View CSV PDB
9.0 0.7819 4.4343 View CSV PDB