Project name: 299

Status: done

Started: 2026-05-10 10:35:26
Chain sequence(s) A: GAAAVAAVAAKLQPAVAAVPGLPADEVAAVSAQIAAQLLAEDASLADYDANGLTLKAFPLLQQVEAAYAA
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.         (00:00:01)
[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                                          (00:00:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b94cc65e9563398/tmp/folded.pdb                (00:00:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)
Show buried residues
Minimal score value
-2.3113
Maximal score value
1.7654
Average score
-0.5296
Total score value
-37.0687
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 -0.2734
2 A A 0.0121
3 A A 0.0843
4 A A -0.1025
5 V A 0.1444
6 A A 0.0314
7 A A -0.1857
8 V A 0.0000
9 A A 0.0000
10 A A -0.3715
11 K A -1.2385
12 L A 0.0000
13 Q A -0.5768
14 P A -0.5045
15 A A -0.0265
16 V A 0.0000
17 A A -0.3875
18 A A -0.1659
19 V A 0.0000
20 P A -0.4656
21 G A -0.4477
22 L A -0.4731
23 P A -0.8678
24 A A -1.0587
25 D A -2.0780
26 E A -1.5067
27 V A -0.8150
28 A A -0.6079
29 A A -0.6460
30 V A -0.4982
31 S A 0.0000
32 A A -0.4252
33 Q A -1.1035
34 I A 0.0000
35 A A 0.0000
36 A A -0.8111
37 Q A -1.2423
38 L A 0.0000
39 L A -0.8978
40 A A -1.2092
41 E A -2.3113
42 D A -1.8019
43 A A -1.1363
44 S A -0.9679
45 L A 0.0000
46 A A -0.9390
47 D A -1.7989
48 Y A -1.2436
49 D A -2.3110
50 A A -1.6726
51 N A -1.5757
52 G A -0.9765
53 L A 0.0000
54 T A 0.1683
55 L A 1.4435
56 K A 0.4088
57 A A 0.0000
58 F A 1.7654
59 P A 0.2025
60 L A -0.1152
61 L A -0.0070
62 Q A -1.3060
63 Q A -1.4142
64 V A -0.6372
65 E A -1.2359
66 A A -0.7713
67 A A -0.2994
68 Y A 0.1000
69 A A -0.0538
70 A A 0.1319
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 0.8635 4.9927 View CSV PDB
4.5 0.7813 4.9942 View CSV PDB
5.0 0.6819 4.9988 View CSV PDB
5.5 0.5764 5.0115 View CSV PDB
6.0 0.4753 5.0404 View CSV PDB
6.5 0.3872 5.0894 View CSV PDB
7.0 0.3162 5.153 View CSV PDB
7.5 0.2602 5.2233 View CSV PDB
8.0 0.2157 5.2961 View CSV PDB
8.5 0.1841 5.3694 View CSV PDB
9.0 0.1691 5.4422 View CSV PDB