Project name: 8bf25a3c60457d4

Status: done

Started: 2026-06-26 08:48:10
Chain sequence(s) A: ACTGSTQHQCGGGGGSGPAGPSGPAGKDGREAEAKPLGLAGKTTKS
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                                          (00:00:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8bf25a3c60457d4/tmp/folded.pdb                (00:00:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:40)
Show buried residues
Minimal score value
-3.9087
Maximal score value
1.3388
Average score
-1.2502
Total score value
-57.5112
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 0.3368
2 C A 0.5621
3 T A 0.0038
4 G A -0.5593
5 S A -0.8871
6 T A -1.3521
7 Q A -2.0913
8 H A -2.0550
9 Q A -1.8975
10 C A -0.7632
11 G A -1.0400
12 G A -1.0266
13 G A -1.1167
14 G A -1.2315
15 G A -1.1518
16 S A -0.8984
17 G A -0.9420
18 P A -0.7162
19 A A -0.5284
20 G A -0.8067
21 P A -0.7513
22 S A -0.7198
23 G A -0.8716
24 P A -0.8755
25 A A -1.1100
26 G A -1.9231
27 K A -3.2018
28 D A -3.7007
29 G A -3.2240
30 R A -3.9087
31 E A -3.5667
32 A A -2.5188
33 E A -3.0455
34 A A -1.7451
35 K A -1.9642
36 P A -0.4503
37 L A 1.1347
38 G A 0.6577
39 L A 1.3388
40 A A 0.2510
41 G A -0.9749
42 K A -1.9687
43 T A -1.5572
44 T A -1.5192
45 K A -2.0687
46 S A -1.0665
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 -0.6205 2.433 View CSV PDB
4.5 -0.6745 2.4354 View CSV PDB
5.0 -0.733 2.4568 View CSV PDB
5.5 -0.7778 2.5065 View CSV PDB
6.0 -0.7903 2.593 View CSV PDB
6.5 -0.7616 2.7072 View CSV PDB
7.0 -0.7005 2.8346 View CSV PDB
7.5 -0.6236 2.9668 View CSV PDB
8.0 -0.5404 3.1002 View CSV PDB
8.5 -0.4529 3.2328 View CSV PDB
9.0 -0.3614 3.3617 View CSV PDB