Project name: 47792272afcb6e7

Status: done

Started: 2026-06-23 06:34:23
Chain sequence(s) A: KFFRKIWRWIRKRWW
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                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/47792272afcb6e7/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:55)
Show buried residues
Minimal score value
-2.4909
Maximal score value
1.1591
Average score
-0.781
Total score value
-11.7154
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 -0.8010
2 F A 1.1591
3 F A 1.1435
4 R A -1.3702
5 K A -1.3573
6 I A 0.2939
7 W A -0.3934
8 R A -2.3362
9 W A -1.1116
10 I A -1.0177
11 R A -1.6056
12 K A -2.4909
13 R A -2.1064
14 W A 0.0031
15 W A 0.2753
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 -1.3851 2.4516 View CSV PDB
4.5 -1.3687 2.477 View CSV PDB
5.0 -1.3226 2.5475 View CSV PDB
5.5 -1.2134 2.709 View CSV PDB
6.0 -1.0164 2.9856 View CSV PDB
6.5 -0.7466 3.3466 View CSV PDB
7.0 -0.4386 3.747 View CSV PDB
7.5 -0.1159 4.1616 View CSV PDB
8.0 0.2109 4.5797 View CSV PDB
8.5 0.5366 4.9949 View CSV PDB
9.0 0.8544 5.3975 View CSV PDB