Project name: b9aa4ab5e5ffa8c

Status: done

Started: 2026-01-26 09:09:57
Chain sequence(s) A: KWCFTVCYRGICYRRCR
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                                          (00:00:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b9aa4ab5e5ffa8c/tmp/folded.pdb                (00:00:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:54)
Show buried residues
Minimal score value
-1.7517
Maximal score value
2.4847
Average score
0.1596
Total score value
2.7131
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 -1.4007
2 W A -0.0085
3 C A -0.2746
4 F A -0.0148
5 T A -0.0337
6 V A 1.2913
7 C A 1.9793
8 Y A 1.7124
9 R A -0.5166
10 G A 0.4069
11 I A 2.4847
12 C A 1.9609
13 Y A 0.8941
14 R A -1.3912
15 R A -1.4849
16 C A -1.1398
17 R A -1.7517
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 -0.1321 3.7256 View CSV PDB
4.5 -0.1313 3.7256 View CSV PDB
5.0 -0.1288 3.7256 View CSV PDB
5.5 -0.1217 3.7256 View CSV PDB
6.0 -0.1037 3.7256 View CSV PDB
6.5 -0.0685 3.7256 View CSV PDB
7.0 -0.0175 3.7256 View CSV PDB
7.5 0.0424 3.7255 View CSV PDB
8.0 0.1056 3.7254 View CSV PDB
8.5 0.1698 3.7248 View CSV PDB
9.0 0.2333 3.7232 View CSV PDB