Project name: f41832095af8b8

Status: done

Started: 2026-06-26 06:40:45
Chain sequence(s) A: ACTGSTQHQCEAEAKGPLGKPVEAEAKGPLGFVAPFPEAEAKGPQGGHK
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                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f41832095af8b8/tmp/folded.pdb                 (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)
Show buried residues
Minimal score value
-3.2644
Maximal score value
2.5382
Average score
-1.1566
Total score value
-56.6717
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 0.3852
2 C A -0.1235
3 T A -0.2195
4 G A -1.0100
5 S A -0.9270
6 T A -1.5861
7 Q A -2.3514
8 H A -2.8975
9 Q A -2.8512
10 C A -2.1718
11 E A -3.2644
12 A A -2.6895
13 E A -3.0706
14 A A -2.4467
15 K A -2.5814
16 G A -1.1541
17 P A -0.3924
18 L A 0.2977
19 G A -0.9657
20 K A -1.7705
21 P A -1.0905
22 V A -0.3929
23 E A -1.7538
24 A A -1.7088
25 E A -2.3581
26 A A -1.4667
27 K A -1.3276
28 G A -0.1497
29 P A 0.1891
30 L A 1.6478
31 G A 0.9874
32 F A 2.5382
33 V A 2.3401
34 A A 1.5573
35 P A 1.0989
36 F A 1.4583
37 P A -0.5006
38 E A -1.9332
39 A A -1.6983
40 E A -2.9453
41 A A -2.0772
42 K A -2.7381
43 G A -2.0372
44 P A -1.6755
45 Q A -2.2408
46 G A -1.8845
47 G A -2.0184
48 H A -2.3365
49 K A -2.3647
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 0.0508 6.2181 View CSV PDB
4.5 -0.0618 6.1336 View CSV PDB
5.0 -0.2026 6.0179 View CSV PDB
5.5 -0.3322 5.8908 View CSV PDB
6.0 -0.4073 5.7715 View CSV PDB
6.5 -0.403 5.6802 View CSV PDB
7.0 -0.3297 5.734 View CSV PDB
7.5 -0.2186 5.853 View CSV PDB
8.0 -0.0931 5.9752 View CSV PDB
8.5 0.0365 6.0982 View CSV PDB
9.0 0.1657 6.2199 View CSV PDB