Project name: e4838d76abcf8ff

Status: done

Started: 2025-12-26 07:23:40
Chain sequence(s) A: HMGQEQIIEVEFDYRIEMIALQQLPHLKDVKNPAGFVYELTFETAEDMRSTVFDFAHDNGLKTLQLNQKT
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             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e4838d76abcf8ff/tmp/folded.pdb                (00:02:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:29)
Show buried residues
Minimal score value
-3.9034
Maximal score value
0.9413
Average score
-1.3369
Total score value
-93.5819
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 H A -0.7815
2 M A -0.4986
3 G A -1.8636
4 Q A -2.9315
5 E A -3.4967
6 Q A -2.6744
7 I A -1.6438
8 I A 0.0000
9 E A -2.0741
10 V A 0.0000
11 E A -0.9231
12 F A 0.0000
13 D A -0.3386
14 Y A 0.1882
15 R A -1.4515
16 I A 0.0000
17 E A -1.5760
18 M A -0.4787
19 I A 0.9413
20 A A -0.3324
21 L A 0.0000
22 Q A -1.6806
23 Q A -1.4473
24 L A 0.0000
25 P A -1.5686
26 H A -2.8108
27 L A -2.4749
28 K A -3.1591
29 D A -2.4135
30 V A -1.3858
31 K A -1.8988
32 N A -1.1297
33 P A -0.8223
34 A A -0.3654
35 G A -0.2861
36 F A 0.3522
37 V A -0.4059
38 Y A 0.0000
39 E A -1.6084
40 L A 0.0000
41 T A -2.1311
42 F A 0.0000
43 E A -3.9034
44 T A -3.1130
45 A A -2.4305
46 E A -3.1474
47 D A -2.2679
48 M A 0.0000
49 R A -1.8318
50 S A -0.9458
51 T A -0.9654
52 V A 0.0000
53 F A -1.0322
54 D A -2.6391
55 F A -1.9126
56 A A 0.0000
57 H A -3.0952
58 D A -3.3603
59 N A -2.8185
60 G A -2.2593
61 L A 0.0000
62 K A -2.2039
63 T A -0.8590
64 L A 0.1160
65 Q A -1.2710
66 L A -1.3080
67 N A -2.4252
68 Q A -2.1212
69 K A -1.7813
70 T A -0.8348
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 -0.9401 2.359 View CSV PDB
4.5 -1.0584 2.2581 View CSV PDB
5.0 -1.2054 2.1244 View CSV PDB
5.5 -1.3523 1.9803 View CSV PDB
6.0 -1.4694 1.848 View CSV PDB
6.5 -1.5379 1.7496 View CSV PDB
7.0 -1.5604 1.6953 View CSV PDB
7.5 -1.5542 1.6726 View CSV PDB
8.0 -1.5325 1.6908 View CSV PDB
8.5 -1.4986 1.7997 View CSV PDB
9.0 -1.4507 1.9161 View CSV PDB