Project name: 218

Status: done

Started: 2026-05-07 14:04:20
Chain sequence(s) A: APQVVHAEPLALLQQLIAIDIQKGLPAAAKDLVAQALDLLNQGKIDEAVALLKQALAIAQ
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                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fd5c666e73436db/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:47)
Show buried residues
Minimal score value
-2.4933
Maximal score value
2.0232
Average score
-0.7924
Total score value
-47.547
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 -0.1653
2 P A -0.1771
3 Q A -0.0958
4 V A 1.7970
5 V A 2.0232
6 H A 0.4345
7 A A 0.0701
8 E A -1.1087
9 P A 0.0000
10 L A 0.8118
11 A A -0.1352
12 L A -0.2641
13 L A 0.2398
14 Q A -0.5032
15 Q A -0.4450
16 L A 0.0000
17 I A 0.9457
18 A A 0.1026
19 I A -0.6199
20 D A -0.8935
21 I A 0.8099
22 Q A -1.1630
23 K A -2.0998
24 G A -1.2221
25 L A -0.9888
26 P A -0.9098
27 A A -0.8854
28 A A -0.9207
29 A A 0.0000
30 K A -2.4678
31 D A -2.4589
32 L A -1.3763
33 V A -1.1983
34 A A -1.3186
35 Q A -1.7279
36 A A 0.0000
37 L A -0.8242
38 D A -2.4188
39 L A -2.1088
40 L A -1.7503
41 N A -2.3300
42 Q A -2.4315
43 G A -2.1643
44 K A -2.4677
45 I A -1.6689
46 D A -2.4933
47 E A -2.3223
48 A A 0.0000
49 V A -1.2011
50 A A -1.3185
51 L A -1.1606
52 L A 0.0000
53 K A -1.7710
54 Q A -1.2026
55 A A 0.0000
56 L A -0.5979
57 A A -0.5619
58 I A -0.0354
59 A A 0.0000
60 Q A -0.8073
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 0.0041 2.7044 View CSV PDB
4.5 -0.0993 2.6136 View CSV PDB
5.0 -0.2133 2.5153 View CSV PDB
5.5 -0.3226 2.4145 View CSV PDB
6.0 -0.4123 2.3128 View CSV PDB
6.5 -0.4695 2.2135 View CSV PDB
7.0 -0.4944 2.2135 View CSV PDB
7.5 -0.4977 2.2135 View CSV PDB
8.0 -0.4864 2.2135 View CSV PDB
8.5 -0.4581 2.2135 View CSV PDB
9.0 -0.4054 2.2135 View CSV PDB