Project name: 19pep

Status: done

Started: 2026-02-10 06:59:03
Chain sequence(s) A: FKLRAKIKVRFLQHIIGAL
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.         (00:00:02)
[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                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7d087d8df80a648/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:44)
Show buried residues
Minimal score value
-1.6235
Maximal score value
2.3118
Average score
0.3687
Total score value
7.006
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 1.1516
2 K A -0.5893
3 L A -0.0203
4 R A -1.6235
5 A A -0.9119
6 K A -0.8598
7 I A -0.3423
8 K A -0.5280
9 V A 0.3611
10 R A -0.7862
11 F A 1.3074
12 L A 1.2974
13 Q A 0.1087
14 H A 0.1566
15 I A 1.9427
16 I A 2.3118
17 G A 0.7773
18 A A 1.1675
19 L A 2.0852
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 -0.4504 3.5369 View CSV PDB
4.5 -0.4347 3.5467 View CSV PDB
5.0 -0.3908 3.5732 View CSV PDB
5.5 -0.2893 3.6298 View CSV PDB
6.0 -0.1138 3.7121 View CSV PDB
6.5 0.1106 3.7882 View CSV PDB
7.0 0.3465 3.8335 View CSV PDB
7.5 0.5788 3.8528 View CSV PDB
8.0 0.8073 3.8597 View CSV PDB
8.5 1.0328 3.8619 View CSV PDB
9.0 1.253 4.1345 View CSV PDB