Project name: 8e62e6471bbece

Status: done

Started: 2025-03-04 07:58:42
Chain sequence(s) A: WKWKWNGWKWKW
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8e62e6471bbece/tmp/folded.pdb                 (00:00:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:36)
Show buried residues
Minimal score value
-1.1691
Maximal score value
0.8722
Average score
-0.2817
Total score value
-3.3803
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 W A 0.6501
2 K A -0.7790
3 W A 0.1236
4 K A -0.8471
5 W A -0.1122
6 N A -1.1691
7 G A -0.7099
8 W A 0.0380
9 K A -1.0852
10 W A 0.1611
11 K A -0.5228
12 W A 0.8722
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 1.6343 4.0019 View CSV PDB
4.5 1.6431 4.0102 View CSV PDB
5.0 1.6691 4.0344 View CSV PDB
5.5 1.7392 4.0989 View CSV PDB
6.0 1.8969 4.2398 View CSV PDB
6.5 2.1766 4.481 View CSV PDB
7.0 2.5642 4.807 View CSV PDB
7.5 3.0121 5.1795 View CSV PDB
8.0 3.4841 5.5702 View CSV PDB
8.5 3.9632 5.966 View CSV PDB
9.0 4.4405 6.3596 View CSV PDB