Project name: GCG WT

Status: done

Started: 2026-04-23 13:05:24
Chain sequence(s) A: HSQGTFTSDYSKYLDSRRAQDFVQWLMNT
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]                                                (00:00:01)
[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 A 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                                          (00:00:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/360f0ea06c7a06c/tmp/folded.pdb                (00:00:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:39)
Show buried residues
Minimal score value
-3.581
Maximal score value
2.5887
Average score
-0.8139
Total score value
-23.604
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 H A -1.6075
2 S A -1.3905
3 Q A -1.4799
4 G A -0.8579
5 T A -0.1559
6 F A 1.1448
7 T A 0.0156
8 S A -0.6187
9 D A -1.1416
10 Y A -0.0979
11 S A -0.8815
12 K A -2.2856
13 Y A -1.1496
14 L A -1.6773
15 D A -3.1770
16 S A -2.7478
17 R A -3.5810
18 R A -3.3938
19 A A -2.2345
20 Q A -2.4231
21 D A -1.7896
22 F A 0.6522
23 V A 0.7172
24 Q A 0.4322
25 W A 1.9978
26 L A 2.5887
27 M A 1.7343
28 N A -0.0952
29 T A -0.1009
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 -0.4887 5.421 View CSV PDB
4.5 -0.5893 5.3966 View CSV PDB
5.0 -0.6986 5.3656 View CSV PDB
5.5 -0.7995 5.3315 View CSV PDB
6.0 -0.8868 5.2963 View CSV PDB
6.5 -0.9645 5.2608 View CSV PDB
7.0 -1.0381 5.2253 View CSV PDB
7.5 -1.1089 5.1899 View CSV PDB
8.0 -1.1749 5.1553 View CSV PDB
8.5 -1.2284 5.1229 View CSV PDB
9.0 -1.2567 5.0956 View CSV PDB