Project name: 31w

Status: done

Started: 2026-05-10 13:14:40
Chain sequence(s) A: GSLKDLQILALQHMIKMLEVCPGSMWASEKAHVVKMLKLLEMNDLAAEVEAAPDKAAVLGLLKDKLAELQ
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                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b748d03730fa047/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)
Show buried residues
Minimal score value
-3.4547
Maximal score value
1.0774
Average score
-0.9725
Total score value
-68.0725
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 -0.7197
2 S A -0.6482
3 L A -0.1595
4 K A -1.3456
5 D A -1.0989
6 L A 0.5463
7 Q A 0.0031
8 I A -0.1438
9 L A 1.0774
10 A A 0.0000
11 L A 0.0000
12 Q A -1.0100
13 H A -1.5394
14 M A 0.0000
15 I A 0.0000
16 K A -2.1717
17 M A -0.8374
18 L A 0.0000
19 E A -1.5410
20 V A 0.5319
21 C A 0.0000
22 P A 0.0505
23 G A -0.1971
24 S A -0.1457
25 M A 0.3164
26 W A -0.2686
27 A A -0.3327
28 S A -0.3375
29 E A -0.7344
30 K A -1.2779
31 A A -1.2759
32 H A -1.5935
33 V A 0.0000
34 V A 0.0000
35 K A -2.4811
36 M A -1.1622
37 L A 0.0000
38 K A -2.8092
39 L A -0.4025
40 L A 0.0000
41 E A -2.6116
42 M A 0.0000
43 N A -3.4547
44 D A -3.3355
45 L A 0.0000
46 A A 0.0000
47 A A -2.6198
48 E A -2.9361
49 V A 0.0000
50 E A -2.7432
51 A A -1.6640
52 A A 0.0000
53 P A -1.3881
54 D A -1.7376
55 K A -1.2869
56 A A -0.7113
57 A A -0.7684
58 V A 0.0000
59 L A -1.1141
60 G A -0.8892
61 L A -1.0843
62 L A 0.0000
63 K A -2.3622
64 D A -2.8498
65 K A -2.2492
66 L A -1.7084
67 A A -2.0910
68 E A -2.7629
69 L A -2.0774
70 Q A -1.9189
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 -0.6802 1.6584 View CSV PDB
4.5 -0.7836 1.517 View CSV PDB
5.0 -0.909 1.4634 View CSV PDB
5.5 -1.0307 1.3977 View CSV PDB
6.0 -1.1251 1.3304 View CSV PDB
6.5 -1.1797 1.2722 View CSV PDB
7.0 -1.1907 1.2325 View CSV PDB
7.5 -1.1652 1.2126 View CSV PDB
8.0 -1.1155 1.2049 View CSV PDB
8.5 -1.0474 1.2022 View CSV PDB
9.0 -0.9613 1.2013 View CSV PDB