Project name: 756bb993b71cf0d

Status: done

Started: 2026-02-09 01:29:10
Chain sequence(s) A: PPQGRPYFKPTPFPGARGGK
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/756bb993b71cf0d/tmp/folded.pdb                (00:00:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:27)
Show buried residues
Minimal score value
-2.2392
Maximal score value
1.2049
Average score
-0.862
Total score value
-17.2405
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 P A -1.1919
2 P A -1.2457
3 Q A -1.6013
4 G A -1.4917
5 R A -1.9164
6 P A -0.7223
7 Y A 0.4324
8 F A 1.0344
9 K A -0.6373
10 P A -0.5003
11 T A -0.3313
12 P A 0.0651
13 F A 1.2049
14 P A -0.0961
15 G A -0.8088
16 A A -0.8479
17 R A -2.2392
18 G A -2.1716
19 G A -1.9448
20 K A -2.2307
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 0.9852 5.594 View CSV PDB
4.5 0.9888 5.594 View CSV PDB
5.0 0.9994 5.594 View CSV PDB
5.5 1.0254 5.594 View CSV PDB
6.0 1.0755 5.594 View CSV PDB
6.5 1.1483 5.594 View CSV PDB
7.0 1.2348 5.594 View CSV PDB
7.5 1.3269 5.594 View CSV PDB
8.0 1.421 5.594 View CSV PDB
8.5 1.5149 5.594 View CSV PDB
9.0 1.6068 5.594 View CSV PDB