Project name: ca616fb6e6a6445

Status: done

Started: 2026-02-10 06:52:29
Chain sequence(s) A: KLRAKIKFLQHIIGA
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                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ca616fb6e6a6445/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:18)
Show buried residues
Minimal score value
-1.6006
Maximal score value
2.0304
Average score
0.0479
Total score value
0.719
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 -1.6006
2 L A -0.4983
3 R A -1.5469
4 A A -0.8885
5 K A -1.1420
6 I A 0.3865
7 K A -0.7585
8 F A 0.8262
9 L A 1.3375
10 Q A -0.1050
11 H A 0.0249
12 I A 1.7338
13 I A 2.0304
14 G A 0.3782
15 A A 0.5413
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 -0.737 3.2553 View CSV PDB
4.5 -0.7162 3.2665 View CSV PDB
5.0 -0.6583 3.2965 View CSV PDB
5.5 -0.5237 3.361 View CSV PDB
6.0 -0.2867 3.4597 View CSV PDB
6.5 0.0266 3.5644 View CSV PDB
7.0 0.3672 3.6502 View CSV PDB
7.5 0.7105 3.7176 View CSV PDB
8.0 1.0523 3.7758 View CSV PDB
8.5 1.3912 3.8306 View CSV PDB
9.0 1.7235 4.1405 View CSV PDB