Project name: 772f8270bde40fd

Status: done

Started: 2026-04-07 07:47:34
Chain sequence(s) B: YRPGILLWHVSSQS
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                                          (00:00:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/772f8270bde40fd/tmp/folded.pdb                (00:00:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:20)
Show buried residues
Minimal score value
-0.935
Maximal score value
3.0972
Average score
0.7732
Total score value
10.8251
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
207 Y B 0.4811
208 R B -0.7364
209 P B -0.3972
210 G B 0.5380
211 I B 2.6561
212 L B 3.0972
213 L B 3.0373
214 W B 1.9143
215 H B 0.3782
216 V B 1.4184
217 S B 0.3856
218 S B -0.1578
219 Q B -0.9350
220 S B -0.8547
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 0.6079 4.3352 View CSV PDB
4.5 0.6108 4.3352 View CSV PDB
5.0 0.6195 4.3352 View CSV PDB
5.5 0.6416 4.3352 View CSV PDB
6.0 0.6843 4.3352 View CSV PDB
6.5 0.7387 4.3352 View CSV PDB
7.0 0.7825 4.3352 View CSV PDB
7.5 0.8057 4.3432 View CSV PDB
8.0 0.8149 4.3522 View CSV PDB
8.5 0.818 4.3553 View CSV PDB
9.0 0.8189 4.3563 View CSV PDB