Project name: 7562008d5a0543f

Status: done

Started: 2026-02-10 06:36:23
Chain sequence(s) A: KIKVRLRAKIKLGGFLQHIIG
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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7562008d5a0543f/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)
Show buried residues
Minimal score value
-1.8477
Maximal score value
2.498
Average score
-0.1057
Total score value
-2.2194
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 -1.3789
2 I A -0.3435
3 K A -1.3816
4 V A -0.3627
5 R A -1.6108
6 L A -1.0904
7 R A -1.8477
8 A A -1.5481
9 K A -1.4389
10 I A 0.0370
11 K A -0.8125
12 L A 0.1914
13 G A -0.2072
14 G A 0.1648
15 F A 1.6239
16 L A 1.5015
17 Q A 0.1930
18 H A 0.5214
19 I A 2.4980
20 I A 2.4440
21 G A 0.6279
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 -1.3686 3.7813 View CSV PDB
4.5 -1.3585 3.785 View CSV PDB
5.0 -1.3284 3.7958 View CSV PDB
5.5 -1.2487 3.8242 View CSV PDB
6.0 -1.0811 3.8812 View CSV PDB
6.5 -0.8238 3.9578 View CSV PDB
7.0 -0.5213 4.0231 View CSV PDB
7.5 -0.2112 4.0593 View CSV PDB
8.0 0.0958 4.1558 View CSV PDB
8.5 0.3992 4.3501 View CSV PDB
9.0 0.6974 4.538 View CSV PDB