Project name: ce77b1827780ba0

Status: done

Started: 2025-06-28 03:08:36
Chain sequence(s) A: RLIKSFLKIIKL
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.         (00:00:01)
[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                                          (00:00:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ce77b1827780ba0/tmp/folded.pdb                (00:00:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:01)
Show buried residues
Minimal score value
-0.9591
Maximal score value
2.6282
Average score
1.1023
Total score value
13.2275
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 -0.9591
2 L A 1.3041
3 I A 1.6382
4 K A -0.4647
5 S A 0.5477
6 F A 2.2296
7 L A 1.5213
8 K A 0.2533
9 I A 2.5362
10 I A 2.6282
11 K A 0.3576
12 L A 1.6351
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 0.2981 2.9102 View CSV PDB
4.5 0.3124 2.9192 View CSV PDB
5.0 0.354 2.9461 View CSV PDB
5.5 0.4608 3.0196 View CSV PDB
6.0 0.6774 3.1855 View CSV PDB
6.5 1.0088 3.4812 View CSV PDB
7.0 1.4132 3.8378 View CSV PDB
7.5 1.8491 4.2431 View CSV PDB
8.0 2.2957 4.7013 View CSV PDB
8.5 2.7436 5.1616 View CSV PDB
9.0 3.1854 5.6169 View CSV PDB