Project name: 4ffa29ea512bc34

Status: done

Started: 2025-10-02 05:31:47
Chain sequence(s) A: KIIIIK
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4ffa29ea512bc34/tmp/folded.pdb                (00:00:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:18)
Show buried residues
Minimal score value
-0.0724
Maximal score value
4.0739
Average score
2.362
Total score value
14.172
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
2 K A -0.0436
3 I A 3.0706
4 I A 4.0739
5 I A 4.0374
6 I A 3.1061
7 K A -0.0724
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 2.6936 5.4742 View CSV PDB
4.5 2.6995 5.4775 View CSV PDB
5.0 2.7172 5.4872 View CSV PDB
5.5 2.7663 5.5142 View CSV PDB
6.0 2.8802 5.5766 View CSV PDB
6.5 3.0777 5.6843 View CSV PDB
7.0 3.3377 5.8258 View CSV PDB
7.5 3.6275 5.9832 View CSV PDB
8.0 3.9281 6.1463 View CSV PDB
8.5 4.2315 6.311 View CSV PDB
9.0 4.533 6.4746 View CSV PDB