Project name: aa2042b062040b1

Status: done

Started: 2026-01-26 09:10:27
Chain sequence(s) A: KWCFRVCYAGICYRRCR
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                                          (00:00:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/aa2042b062040b1/tmp/folded.pdb                (00:00:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:07)
Show buried residues
Minimal score value
-2.5897
Maximal score value
3.0656
Average score
-0.0521
Total score value
-0.8859
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 -1.5094
2 W A -0.0676
3 C A -0.7049
4 F A -0.7248
5 R A -1.7878
6 V A 0.4319
7 C A 1.9623
8 Y A 2.6280
9 A A 1.3668
10 G A 1.3040
11 I A 3.0656
12 C A 1.7103
13 Y A 0.2395
14 R A -2.3911
15 R A -2.5897
16 C A -1.7937
17 R A -2.0253
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 -0.7636 5.1547 View CSV PDB
4.5 -0.7629 5.1547 View CSV PDB
5.0 -0.7607 5.1547 View CSV PDB
5.5 -0.7542 5.1547 View CSV PDB
6.0 -0.7375 5.1547 View CSV PDB
6.5 -0.7035 5.1547 View CSV PDB
7.0 -0.6526 5.1547 View CSV PDB
7.5 -0.5918 5.1546 View CSV PDB
8.0 -0.5269 5.1543 View CSV PDB
8.5 -0.4611 5.1535 View CSV PDB
9.0 -0.3961 5.1509 View CSV PDB