Project name: a259e0cab2db3bd

Status: done

Started: 2025-12-26 07:24:54
Chain sequence(s) A: HMNMELKKEILSAINDLPDQSRKVFKMSYLYEMKNKEIADILGISLRTVEAHMYKALKILRVKLSHL
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a259e0cab2db3bd/tmp/folded.pdb                (00:02:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:09)
Show buried residues
Minimal score value
-3.3774
Maximal score value
1.073
Average score
-1.0583
Total score value
-70.9074
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 -0.9414
2 M A -0.7310
3 N A -1.7796
4 M A -1.4547
5 E A -2.6365
6 L A -1.4230
7 K A -2.2978
8 K A -3.0024
9 E A -2.1814
10 I A -1.1061
11 L A -1.4376
12 S A -1.8340
13 A A 0.0000
14 I A 0.0000
15 N A -2.6220
16 D A -2.7898
17 L A 0.0000
18 P A -2.3387
19 D A -3.2059
20 Q A -2.4907
21 S A 0.0000
22 R A -3.0110
23 K A -2.4731
24 V A 0.0000
25 F A -0.7342
26 K A -0.5850
27 M A -0.4725
28 S A -0.6928
29 Y A 0.5392
30 L A 1.0730
31 Y A 0.7588
32 E A -1.1560
33 M A -1.6491
34 K A -2.9896
35 N A -2.7613
36 K A -3.3774
37 E A -3.0421
38 I A 0.0000
39 A A 0.0000
40 D A -1.7824
41 I A 0.5941
42 L A 0.2131
43 G A -0.1797
44 I A -0.1288
45 S A -1.0568
46 L A -1.6642
47 R A -1.9944
48 T A -0.8058
49 V A 0.0000
50 E A -0.9349
51 A A -0.4416
52 H A -1.1712
53 M A -0.4564
54 Y A 0.3717
55 K A -1.1890
56 A A 0.0000
57 L A -0.5019
58 K A -1.6800
59 I A -0.8609
60 L A 0.0000
61 R A -1.4942
62 V A 0.1158
63 K A -0.8923
64 L A -0.1945
65 S A -0.2952
66 H A -0.3952
67 L A 0.7630
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 -1.6148 2.6756 View CSV PDB
4.5 -1.6994 2.5045 View CSV PDB
5.0 -1.8047 2.2578 View CSV PDB
5.5 -1.8985 1.9788 View CSV PDB
6.0 -1.9442 1.7088 View CSV PDB
6.5 -1.9215 1.4739 View CSV PDB
7.0 -1.84 1.2816 View CSV PDB
7.5 -1.724 1.1214 View CSV PDB
8.0 -1.5917 0.9786 View CSV PDB
8.5 -1.4502 1.0548 View CSV PDB
9.0 -1.3006 1.3611 View CSV PDB