Project name: cb0e83977a2b5d9

Status: done

Started: 2025-06-28 02:29:29
Chain sequence(s) A: KGYKIIKRLLKVL
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                                          (00:00:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cb0e83977a2b5d9/tmp/folded.pdb                (00:00:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:57)
Show buried residues
Minimal score value
-1.7074
Maximal score value
2.3104
Average score
0.3116
Total score value
4.0502
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 -1.7074
2 G A -0.6599
3 Y A 0.1787
4 K A -1.0447
5 I A 1.1154
6 I A 0.9116
7 K A -0.6878
8 R A -0.7147
9 L A 1.3965
10 L A 1.3317
11 K A -0.2358
12 V A 1.8562
13 L A 2.3104
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 -1.3583 1.7408 View CSV PDB
4.5 -1.3477 1.7439 View CSV PDB
5.0 -1.3166 1.7533 View CSV PDB
5.5 -1.235 1.7794 View CSV PDB
6.0 -1.0613 1.8393 View CSV PDB
6.5 -0.7788 1.9425 View CSV PDB
7.0 -0.4182 2.0773 View CSV PDB
7.5 -0.0207 2.2271 View CSV PDB
8.0 0.3899 2.3823 View CSV PDB
8.5 0.8034 2.5388 View CSV PDB
9.0 1.2125 2.6943 View CSV PDB