Project name: 2de4d5c22cba644

Status: done

Started: 2026-04-08 15:37:43
Chain sequence(s) B: RLAGIVQPNDGQCHV
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[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                                          (00:00:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2de4d5c22cba644/tmp/folded.pdb                (00:00:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:21)
Show buried residues
Minimal score value
-2.921
Maximal score value
2.1478
Average score
-0.4417
Total score value
-6.6261
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
287 R B -1.4324
288 L B 0.8480
289 A B 1.0447
290 G B 0.9255
291 I B 2.1478
292 V B 1.3269
293 Q B -0.9033
294 P B -1.5203
295 N B -2.7960
296 D B -2.9210
297 G B -2.1887
298 Q B -1.7033
299 C B -0.2868
300 H B -0.4363
301 V B 1.2691
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 0.2298 3.1777 View CSV PDB
4.5 0.1524 3.1777 View CSV PDB
5.0 0.0716 3.1777 View CSV PDB
5.5 -0.0032 3.1777 View CSV PDB
6.0 -0.064 3.1777 View CSV PDB
6.5 -0.1119 3.1777 View CSV PDB
7.0 -0.1623 3.1777 View CSV PDB
7.5 -0.2259 3.1777 View CSV PDB
8.0 -0.2961 3.1777 View CSV PDB
8.5 -0.3581 3.1777 View CSV PDB
9.0 -0.3991 3.1777 View CSV PDB