Project name: 40cc2303074e83b

Status: done

Started: 2026-02-10 06:36:05
Chain sequence(s) A: KIKVRLRFLQHIIG
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)                                                   (00:00:02)
[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                                          (00:00:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/40cc2303074e83b/tmp/folded.pdb                (00:00:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)
Show buried residues
Minimal score value
-1.6265
Maximal score value
2.4233
Average score
-0.1171
Total score value
-1.6399
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 -1.4583
2 I A -0.4211
3 K A -1.6265
4 V A -0.9613
5 R A -1.5715
6 L A -0.8005
7 R A -1.4464
8 F A 0.7622
9 L A 0.5737
10 Q A -0.3319
11 H A 0.0839
12 I A 2.4233
13 I A 2.3943
14 G A 0.7402
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 -1.3852 3.7745 View CSV PDB
4.5 -1.3575 3.7905 View CSV PDB
5.0 -1.286 3.8296 View CSV PDB
5.5 -1.1426 3.9002 View CSV PDB
6.0 -0.9342 3.9832 View CSV PDB
6.5 -0.7042 4.0448 View CSV PDB
7.0 -0.4807 4.0755 View CSV PDB
7.5 -0.266 4.0873 View CSV PDB
8.0 -0.056 4.0913 View CSV PDB
8.5 0.1499 4.0925 View CSV PDB
9.0 0.3474 4.093 View CSV PDB