Project name: b105f2e5aa25f16

Status: done

Started: 2026-04-08 06:46:31
Chain sequence(s) B: ASHQWFAADVNSKQDNI
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                                          (00:00:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b105f2e5aa25f16/tmp/folded.pdb                (00:00:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)
Show buried residues
Minimal score value
-3.273
Maximal score value
2.0304
Average score
-0.8016
Total score value
-13.627
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 A B -0.4087
90 S B -0.9352
91 H B -0.8878
92 Q B -0.3981
93 W B 1.3626
94 F B 2.0304
95 A B 0.7246
96 A B 0.0768
97 D B -1.3458
98 V B 0.0336
99 N B -1.7058
100 S B -2.0535
101 K B -3.2730
102 Q B -3.1638
103 D B -2.8152
104 N B -1.6456
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 0.1142 5.7956 View CSV PDB
4.5 -0.0137 5.7388 View CSV PDB
5.0 -0.1451 5.6822 View CSV PDB
5.5 -0.2642 5.6311 View CSV PDB
6.0 -0.353 5.5921 View CSV PDB
6.5 -0.4043 5.5662 View CSV PDB
7.0 -0.4364 5.5419 View CSV PDB
7.5 -0.4692 5.5082 View CSV PDB
8.0 -0.4994 5.4698 View CSV PDB
8.5 -0.5089 5.4395 View CSV PDB
9.0 -0.485 5.423 View CSV PDB