Project name: 652cd25a705846d

Status: done

Started: 2026-08-21 10:42:05
Chain sequence(s) A: ASCGNRGSIRGYFLAGRNMHWIP
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:04)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/652cd25a705846d/tmp/folded.pdb                (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:11)
Show buried residues
Minimal score value
-2.7771
Maximal score value
2.3111
Average score
-0.5261
Total score value
-12.1006
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 A A 0.0611
2 S A -0.3816
3 C A -0.7199
4 G A -1.4595
5 N A -2.4415
6 R A -2.7771
7 G A -2.0912
8 S A -1.2044
9 I A -0.5047
10 R A -1.6071
11 G A -0.8114
12 Y A 0.7760
13 F A 0.4691
14 L A -0.3018
15 A A -0.2042
16 G A -0.7751
17 R A -1.7979
18 N A -1.0706
19 M A 0.3852
20 H A -0.3354
21 W A 1.3972
22 I A 2.3111
23 P A 0.9831
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 -0.3376 4.7728 View CSV PDB
4.5 -0.337 4.7743 View CSV PDB
5.0 -0.3349 4.7787 View CSV PDB
5.5 -0.329 4.7916 View CSV PDB
6.0 -0.3136 4.825 View CSV PDB
6.5 -0.2836 4.8901 View CSV PDB
7.0 -0.2447 4.9746 View CSV PDB
7.5 -0.2127 5.044 View CSV PDB
8.0 -0.1955 5.0814 View CSV PDB
8.5 -0.1888 5.0963 View CSV PDB
9.0 -0.1868 5.1015 View CSV PDB