Project name: 70e4216121c3bc8

Status: done

Started: 2025-12-26 07:24:30
Chain sequence(s) A: HMVLQTGKKDVLINDIELVGQYALKIVFSDGHDSGLYDWAYLHKLAHDHDALWANYLRRIELAGASRLP
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[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                                          (00:02:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/70e4216121c3bc8/tmp/folded.pdb                (00:02:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:32)
Show buried residues
Minimal score value
-2.6313
Maximal score value
1.8034
Average score
-0.6697
Total score value
-46.2061
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 0.0215
2 M A 1.3303
3 V A 1.8034
4 L A 0.5607
5 Q A -1.0225
6 T A -1.0353
7 G A -1.4219
8 K A -2.2465
9 K A -2.6313
10 D A -2.2706
11 V A -0.6156
12 L A 1.1175
13 I A 1.2687
14 N A -0.8601
15 D A -1.7045
16 I A -0.2905
17 E A -0.6807
18 L A 0.9716
19 V A 0.5897
20 G A -0.2355
21 Q A -0.4489
22 Y A 0.9377
23 A A 0.0000
24 L A 0.6681
25 K A -0.4461
26 I A 0.0000
27 V A -1.1769
28 F A -0.2063
29 S A -0.7195
30 D A -1.3650
31 G A -1.7292
32 H A -1.8703
33 D A -2.1971
34 S A -1.0521
35 G A -0.4107
36 L A 0.9027
37 Y A 0.8450
38 D A 0.0533
39 W A 0.4056
40 A A 0.1281
41 Y A 0.3585
42 L A -0.1065
43 H A -1.3080
44 K A -1.3204
45 L A -0.6538
46 A A -1.3260
47 H A -2.1089
48 D A -2.0492
49 H A -2.2317
50 D A -2.2124
51 A A -1.1162
52 L A -0.6392
53 W A -0.4036
54 A A -0.9296
55 N A -1.5649
56 Y A -1.0423
57 L A -0.9968
58 R A -2.1991
59 R A -1.6868
60 I A 0.0000
61 E A -1.9833
62 L A -0.0612
63 A A -0.3773
64 G A -0.8709
65 A A -0.6534
66 S A -0.9984
67 R A -1.7038
68 L A -0.3075
69 P A -0.6802
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 -0.3086 2.9909 View CSV PDB
4.5 -0.406 2.8851 View CSV PDB
5.0 -0.5187 2.7414 View CSV PDB
5.5 -0.6212 2.5768 View CSV PDB
6.0 -0.6975 2.4104 View CSV PDB
6.5 -0.7539 2.2482 View CSV PDB
7.0 -0.8046 2.0829 View CSV PDB
7.5 -0.8549 1.9088 View CSV PDB
8.0 -0.9014 1.7312 View CSV PDB
8.5 -0.9364 1.5816 View CSV PDB
9.0 -0.9503 1.582 View CSV PDB