Project name: 57475d240588c8e

Status: done

Started: 2025-12-26 07:10:30
Chain sequence(s) A: HMSSGVQVGDKLFKIGQTVSHARFGQGVVMQLQGQGTEATARIFFSEHGEKTLALGVAKLDI
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 globular. Max 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                                          (00:00:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/57475d240588c8e/tmp/folded.pdb                (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)
Show buried residues
Minimal score value
-2.4902
Maximal score value
0.9159
Average score
-0.8526
Total score value
-52.8616
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 -0.5686
2 M A 0.3938
3 S A -0.0430
4 S A -0.3219
5 G A -0.7770
6 V A 0.0000
7 Q A -2.0681
8 V A -1.7859
9 G A -1.7394
10 D A -2.3849
11 K A -1.6804
12 L A -0.8204
13 F A 0.0000
14 K A -0.6473
15 I A 0.4037
16 G A -0.0441
17 Q A 0.2010
18 T A 0.0526
19 V A 0.0000
20 S A -1.2927
21 H A -1.5812
22 A A -1.5597
23 R A -2.1538
24 F A -1.6629
25 G A -1.6922
26 Q A -1.6996
27 G A 0.0000
28 V A 0.3112
29 V A 0.0000
30 M A 0.3010
31 Q A -0.5778
32 L A -1.0243
33 Q A -2.1045
34 G A -1.9991
35 Q A -2.4902
36 G A -1.9894
37 T A -1.4307
38 E A -2.3567
39 A A 0.0000
40 T A -1.2030
41 A A 0.0000
42 R A -0.9326
43 I A 0.0000
44 F A -0.0679
45 F A 0.0000
46 S A -1.3995
47 E A -2.4132
48 H A -2.1196
49 G A -1.2385
50 E A -1.3756
51 K A -1.1163
52 T A -0.7070
53 L A -0.2364
54 A A -0.3916
55 L A 0.0000
56 G A -0.5384
57 V A 0.9159
58 A A -0.2568
59 K A -1.7582
60 L A 0.0000
61 D A -1.5874
62 I A 0.3970
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6739 1.6369 View CSV PDB
4.5 -0.7344 1.4859 View CSV PDB
5.0 -0.8055 1.3054 View CSV PDB
5.5 -0.8716 1.1217 View CSV PDB
6.0 -0.9188 0.9556 View CSV PDB
6.5 -0.9397 0.8194 View CSV PDB
7.0 -0.9376 0.756 View CSV PDB
7.5 -0.9215 0.8884 View CSV PDB
8.0 -0.8979 1.051 View CSV PDB
8.5 -0.8684 1.2148 View CSV PDB
9.0 -0.8314 1.3774 View CSV PDB