Project name: 547bce8c4e42bfa

Status: done

Started: 2026-04-08 06:55:41
Chain sequence(s) B: KSHQWFGADVNSAQDNI
input PDB
Selected Chain(s) B
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 B 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                                          (00:00:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/547bce8c4e42bfa/tmp/folded.pdb                (00:00:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:24)
Show buried residues
Minimal score value
-2.4563
Maximal score value
1.7776
Average score
-0.7922
Total score value
-13.4669
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
89 K B -2.1588
90 S B -1.7830
91 H B -1.2935
92 Q B -0.6569
93 W B 1.2482
94 F B 1.7776
95 G B 0.1998
96 A B -0.1765
97 D B -1.2479
98 V B 0.1497
99 N B -1.2896
100 S B -1.2649
101 A B -1.5146
102 Q B -2.3142
103 D B -2.4563
104 N B -1.4635
105 I B 0.7775
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 0.0656 5.4467 View CSV PDB
4.5 -0.0523 5.3893 View CSV PDB
5.0 -0.1744 5.3332 View CSV PDB
5.5 -0.2848 5.2837 View CSV PDB
6.0 -0.3684 5.2474 View CSV PDB
6.5 -0.4249 5.223 View CSV PDB
7.0 -0.4734 5.1976 View CSV PDB
7.5 -0.5275 5.1627 View CSV PDB
8.0 -0.5794 5.126 View CSV PDB
8.5 -0.6123 5.0994 View CSV PDB
9.0 -0.6166 5.0862 View CSV PDB