Project name: 5f13c883646cd53

Status: done

Started: 2025-12-26 14:08:36
Chain sequence(s) A: HMDVKAEEETERIGLITHIKMMIESNEKAAQMIEEFQIKANQKLEQWNIKLANAAIDRLNSVL
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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5f13c883646cd53/tmp/folded.pdb                (00:02:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:35)
Show buried residues
Minimal score value
-4.4182
Maximal score value
1.157
Average score
-1.5961
Total score value
-100.5563
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 -0.9943
2 M A -0.6038
3 D A -2.2515
4 V A -1.7098
5 K A -3.2023
6 A A -2.9057
7 E A -3.9091
8 E A -4.4182
9 E A -3.3281
10 T A -2.4688
11 E A -3.3618
12 R A -2.7111
13 I A -0.7428
14 G A -0.9831
15 L A -1.0955
16 I A 0.0000
17 T A -0.5528
18 H A -0.3730
19 I A 0.0000
20 K A -1.3113
21 M A -0.1488
22 M A -0.4181
23 I A -1.5637
24 E A -2.0475
25 S A -1.6556
26 N A -1.9797
27 E A -3.2849
28 K A -2.6196
29 A A 0.0000
30 A A -2.6400
31 Q A -2.9027
32 M A -1.6772
33 I A 0.0000
34 E A -2.3984
35 E A -1.9253
36 F A 0.0000
37 Q A -2.0587
38 I A -0.4447
39 K A -1.7505
40 A A -1.7103
41 N A -2.0083
42 Q A -2.5712
43 K A -3.1480
44 L A 0.0000
45 E A -3.1624
46 Q A -3.2263
47 W A 0.0000
48 N A -2.7156
49 I A -2.2024
50 K A -2.0855
51 L A -1.4060
52 A A 0.0000
53 N A -1.9198
54 A A -1.4391
55 A A 0.0000
56 I A -1.7308
57 D A -2.6391
58 R A -1.7844
59 L A 0.0000
60 N A -1.3930
61 S A -0.6980
62 V A 0.5653
63 L A 1.1570
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 -1.3986 0.898 View CSV PDB
4.5 -1.5601 0.9003 View CSV PDB
5.0 -1.7688 0.9069 View CSV PDB
5.5 -1.98 0.9241 View CSV PDB
6.0 -2.1461 0.9596 View CSV PDB
6.5 -2.2341 1.0138 View CSV PDB
7.0 -2.2384 1.0793 View CSV PDB
7.5 -2.181 1.1494 View CSV PDB
8.0 -2.0899 1.2211 View CSV PDB
8.5 -1.9807 1.2929 View CSV PDB
9.0 -1.8601 1.3638 View CSV PDB