Project name: 56b8f387764dad

Status: done

Started: 2025-12-26 05:00:21
Chain sequence(s) A: HMGVDDDLFGEIVGFVTTQKRVSTSMLQRKFRIGYNRAARLIDILEDKGVVGPADGSKPRRVLS
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.         (00:00:02)
[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                                          (00:01:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/56b8f387764dad/tmp/folded.pdb                 (00:01:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:43)
Show buried residues
Minimal score value
-3.3406
Maximal score value
0.3311
Average score
-1.4879
Total score value
-95.2287
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 -0.6936
2 M A -0.3211
3 G A -0.5992
4 V A -0.1476
5 D A -2.3022
6 D A -2.9780
7 D A -2.8380
8 L A -1.8722
9 F A -1.6865
10 G A -2.1763
11 E A -2.6333
12 I A 0.0000
13 V A -0.5602
14 G A -0.8602
15 F A -0.6772
16 V A 0.0000
17 T A -0.3581
18 T A -0.7399
19 Q A -1.6195
20 K A -2.5896
21 R A -2.5444
22 V A 0.0000
23 S A -0.8344
24 T A -1.0180
25 S A -0.7700
26 M A -1.1912
27 L A 0.0000
28 Q A -2.2841
29 R A -3.1698
30 K A -2.9753
31 F A -2.2708
32 R A -2.7769
33 I A -1.8520
34 G A -1.2280
35 Y A -0.6495
36 N A -1.9560
37 R A -2.4133
38 A A 0.0000
39 A A -1.7782
40 R A -2.8901
41 L A 0.0000
42 I A 0.0000
43 D A -2.8056
44 I A -1.9428
45 L A 0.0000
46 E A -3.0533
47 D A -3.3406
48 K A -3.0482
49 G A -1.8771
50 V A 0.0000
51 V A 0.0000
52 G A 0.0000
53 P A -1.7735
54 A A -2.0936
55 D A -2.9048
56 G A -2.0026
57 S A -1.7524
58 K A -2.8964
59 P A -2.3020
60 R A -2.5175
61 R A -2.9755
62 V A 0.0000
63 L A 0.3311
64 S A -0.0192
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 -1.5166 1.7124 View CSV PDB
4.5 -1.6253 1.326 View CSV PDB
5.0 -1.7535 0.8774 View CSV PDB
5.5 -1.8783 0.5962 View CSV PDB
6.0 -1.9804 0.34 View CSV PDB
6.5 -2.0536 0.0883 View CSV PDB
7.0 -2.1039 0.0 View CSV PDB
7.5 -2.1398 0.0 View CSV PDB
8.0 -2.1657 0.0 View CSV PDB
8.5 -2.1784 0.0 View CSV PDB
9.0 -2.1682 0.0157 View CSV PDB