Project name: 17pep

Status: done

Started: 2026-02-10 06:58:18
Chain sequence(s) A: FKLRAKIKVRGALGHLF
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                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7327424eb4b663c/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)
Show buried residues
Minimal score value
-2.0217
Maximal score value
2.3814
Average score
-0.4158
Total score value
-7.0678
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 F A 1.0473
2 K A -1.0138
3 L A 0.0118
4 R A -1.8827
5 A A -1.6418
6 K A -1.8534
7 I A -1.0258
8 K A -2.0217
9 V A -0.8427
10 R A -1.9131
11 G A -0.9679
12 A A -0.1748
13 L A 0.6289
14 G A 0.0808
15 H A 0.2382
16 L A 1.8815
17 F A 2.3814
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 -1.868 4.4045 View CSV PDB
4.5 -1.8563 4.4076 View CSV PDB
5.0 -1.8217 4.4169 View CSV PDB
5.5 -1.7314 4.4421 View CSV PDB
6.0 -1.5447 4.4972 View CSV PDB
6.5 -1.2586 4.5803 View CSV PDB
7.0 -0.9201 4.66 View CSV PDB
7.5 -0.5732 4.7091 View CSV PDB
8.0 -0.2322 4.7304 View CSV PDB
8.5 0.1032 4.738 View CSV PDB
9.0 0.4315 4.7405 View CSV PDB