Project name: a1f0e733bbb4c11

Status: done

Started: 2026-05-31 07:27:25
Chain sequence(s) A: ACTGSTQHQCEAAAKPQGIWGECGEAAAKGPQGGHK
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                                          (00:00:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a1f0e733bbb4c11/tmp/folded.pdb                (00:00:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:49)
Show buried residues
Minimal score value
-2.8846
Maximal score value
1.2969
Average score
-1.4447
Total score value
-52.009
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 -0.2667
2 C A -0.6782
3 T A -0.3587
4 G A -0.6843
5 S A -1.1499
6 T A -1.6462
7 Q A -2.5010
8 H A -2.6840
9 Q A -2.5010
10 C A -2.0288
11 E A -2.8846
12 A A -2.4573
13 A A -1.4109
14 A A -1.3748
15 K A -1.5808
16 P A -0.7832
17 Q A -0.6183
18 G A -0.1877
19 I A 1.2969
20 W A 0.8332
21 G A -0.9574
22 E A -1.4398
23 C A -0.2031
24 G A -1.0945
25 E A -2.3753
26 A A -1.7140
27 A A -1.2601
28 A A -1.6246
29 K A -2.6175
30 G A -1.8097
31 P A -1.4489
32 Q A -2.2117
33 G A -2.3464
34 G A -2.4349
35 H A -2.3983
36 K A -2.4065
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 -0.039 4.8903 View CSV PDB
4.5 -0.1102 4.7745 View CSV PDB
5.0 -0.2053 4.6077 View CSV PDB
5.5 -0.2927 4.4244 View CSV PDB
6.0 -0.3473 4.2586 View CSV PDB
6.5 -0.3602 4.1383 View CSV PDB
7.0 -0.3306 4.0832 View CSV PDB
7.5 -0.2675 4.0851 View CSV PDB
8.0 -0.1868 4.1179 View CSV PDB
8.5 -0.0995 4.1624 View CSV PDB
9.0 -0.0115 4.2092 View CSV PDB