Project name: 19o

Status: done

Started: 2026-05-10 13:09:40
Chain sequence(s) A: GPVMDKYAEIGGMIQDAVVSGQISAAQGKAYLDQLLAILDQYVSGEISEAEALDKLNQLQADLEAAIAAG
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8e0056f2a8ed2be/tmp/folded.pdb                (00:00:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)
Show buried residues
Minimal score value
-3.5014
Maximal score value
0.6863
Average score
-1.0426
Total score value
-72.9829
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 G A -1.0685
2 P A -1.1444
3 V A 0.0000
4 M A -0.5113
5 D A -2.0273
6 K A -1.5251
7 Y A -0.4121
8 A A -0.9871
9 E A -1.7463
10 I A 0.0000
11 G A -0.8902
12 G A -1.4848
13 M A -1.3677
14 I A 0.0000
15 Q A -1.5547
16 D A -1.9112
17 A A 0.0000
18 V A -0.2862
19 V A 0.6863
20 S A -0.4012
21 G A -0.7311
22 Q A -1.2114
23 I A 0.0000
24 S A -0.5386
25 A A -0.5721
26 A A -0.7086
27 Q A -1.2949
28 G A 0.0000
29 K A -2.0003
30 A A -1.4198
31 Y A -0.8223
32 L A -0.4344
33 D A -1.6159
34 Q A -1.2126
35 L A 0.0000
36 L A 0.3961
37 A A -0.3202
38 I A 0.0000
39 L A -0.0579
40 D A -1.2091
41 Q A -1.4340
42 Y A -0.6338
43 V A 0.4820
44 S A -0.6052
45 G A -1.3290
46 E A -2.3591
47 I A -1.6584
48 S A -1.7400
49 E A -2.5198
50 A A -1.9568
51 E A -2.9912
52 A A 0.0000
53 L A -2.1164
54 D A -3.5014
55 K A -2.9390
56 L A 0.0000
57 N A -2.9150
58 Q A -2.9487
59 L A 0.0000
60 Q A -2.0783
61 A A -1.8265
62 D A -1.9283
63 L A 0.0000
64 E A -1.7180
65 A A -0.9268
66 A A -0.8471
67 I A -0.6817
68 A A -0.5079
69 A A -0.3306
70 G A -0.5870
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 0.0444 2.176 View CSV PDB
4.5 -0.1141 1.9644 View CSV PDB
5.0 -0.3095 1.7184 View CSV PDB
5.5 -0.5154 1.4588 View CSV PDB
6.0 -0.7078 1.2103 View CSV PDB
6.5 -0.8678 1.0619 View CSV PDB
7.0 -0.9908 1.0314 View CSV PDB
7.5 -1.0867 1.0158 View CSV PDB
8.0 -1.1663 1.0096 View CSV PDB
8.5 -1.2303 1.0075 View CSV PDB
9.0 -1.27 1.0068 View CSV PDB