Project name: c1d4e0682b76a55

Status: done

Started: 2026-06-01 01:13:47
Chain sequence(s) A: ACTGSTQHQCGGSGGPQGIWGQGSGKPVEAAAKGHKGSGFVAPFP
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                                          (00:00:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c1d4e0682b76a55/tmp/folded.pdb                (00:00:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:40)
Show buried residues
Minimal score value
-2.8711
Maximal score value
1.9545
Average score
-0.7684
Total score value
-34.5763
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 0.4294
2 C A 0.3713
3 T A 0.0111
4 G A -0.6299
5 S A -0.8254
6 T A -1.1363
7 Q A -1.3612
8 H A -1.0255
9 Q A -0.7419
10 C A -0.2348
11 G A -0.5793
12 G A -1.1355
13 S A -0.9507
14 G A -1.1353
15 G A -1.1902
16 P A -1.3873
17 Q A -0.7650
18 G A -0.6480
19 I A -0.1775
20 W A -0.6461
21 G A -1.1305
22 Q A -2.0228
23 G A -1.4788
24 S A -1.4297
25 G A -1.5971
26 K A -2.1183
27 P A -1.0099
28 V A -0.2753
29 E A -1.8023
30 A A -0.9140
31 A A -0.9084
32 A A -1.8670
33 K A -2.7399
34 G A -2.2164
35 H A -2.5664
36 K A -2.8711
37 G A -1.6048
38 S A -0.6586
39 G A -0.0333
40 F A 1.9545
41 V A 1.7943
42 A A 1.3510
43 P A 1.0032
44 F A 1.7050
45 P A 0.6184
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 0.2802 6.0465 View CSV PDB
4.5 0.2597 6.0465 View CSV PDB
5.0 0.2384 6.0465 View CSV PDB
5.5 0.2307 6.0465 View CSV PDB
6.0 0.2512 6.0465 View CSV PDB
6.5 0.3054 6.0465 View CSV PDB
7.0 0.3831 6.0465 View CSV PDB
7.5 0.4683 6.0465 View CSV PDB
8.0 0.5534 6.0465 View CSV PDB
8.5 0.6371 6.0465 View CSV PDB
9.0 0.7189 6.0465 View CSV PDB