Project name: 3f3426f319aee2d

Status: done

Started: 2026-02-10 06:32:35
Chain sequence(s) A: AKIKVRLRGFLQHIIGA
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]                                                (00:00:02)
[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 A 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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3f3426f319aee2d/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:23)
Show buried residues
Minimal score value
-1.5136
Maximal score value
2.5174
Average score
0.1594
Total score value
2.7104
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 A A -0.2365
2 K A -0.9131
3 I A 0.4340
4 K A -0.7732
5 V A 0.1906
6 R A -0.9389
7 L A -0.3619
8 R A -1.5136
9 G A -0.8116
10 F A 0.7544
11 L A 0.9089
12 Q A -0.3510
13 H A 0.2427
14 I A 2.5174
15 I A 2.4594
16 G A 0.5838
17 A A 0.5190
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 -0.63 3.9787 View CSV PDB
4.5 -0.6155 3.9832 View CSV PDB
5.0 -0.5753 3.9965 View CSV PDB
5.5 -0.4832 4.0297 View CSV PDB
6.0 -0.3255 4.092 View CSV PDB
6.5 -0.1261 4.1685 View CSV PDB
7.0 0.0762 4.2279 View CSV PDB
7.5 0.2641 4.2586 View CSV PDB
8.0 0.4403 4.2706 View CSV PDB
8.5 0.6097 4.2746 View CSV PDB
9.0 0.7715 4.276 View CSV PDB