Project name: CWFQNRRMKWKK

Status: done

Started: 2026-01-26 13:05:02
Chain sequence(s) A: RHRHKISVRV
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                                          (00:00:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a471845022fcb88/tmp/folded.pdb                (00:00:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:27)
Show buried residues
Minimal score value
-3.5654
Maximal score value
1.6126
Average score
-0.9658
Total score value
-9.658
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 R A -2.9846
2 H A -3.2846
3 R A -3.5654
4 H A -2.7147
5 K A -1.6959
6 I A 0.8497
7 S A 0.7188
8 V A 1.6126
9 R A 0.0757
10 V A 1.3304
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 -4.1621 -0.1886 View CSV PDB
4.5 -4.1518 -0.1886 View CSV PDB
5.0 -4.1218 -0.1886 View CSV PDB
5.5 -4.045 -0.1856 View CSV PDB
6.0 -3.8918 -0.1649 View CSV PDB
6.5 -3.6744 -0.1267 View CSV PDB
7.0 -3.452 -0.0544 View CSV PDB
7.5 -3.2627 0.1986 View CSV PDB
8.0 -3.1012 0.4477 View CSV PDB
8.5 -2.9528 0.694 View CSV PDB
9.0 -2.8102 0.9376 View CSV PDB