Project name: 026

Status: done

Started: 2026-10-21 11:44:12
Settings
Chain sequence(s) TLGLIVLSLKAERRQQDEEENRKITSKILGKLSSEFLDKVKQIFSKMHGK input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
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                                          (00:03:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b20e510079f3e6/tmp/folded.pdb                 (00:03:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:12)
Show buried residues
Minimal score value
-6.5378
Maximal score value
3.4744
Average score
-1.5191
Total score value
-75.9547
Download the table (csv)

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 T A 1.4528
2 L A 2.6775
3 G A 2.1453
4 L A 3.2743
5 I A 3.4744
6 V A 2.7893
7 L A 2.6443
8 S A 0.9056
9 L A 0.1204
10 K A -1.4182
11 A A -2.1412
12 E A -4.1932
13 R A -5.3911
14 R A -5.8008
15 Q A -5.7017
16 Q A -6.0119
17 D A -6.5378
18 E A -6.2483
19 E A -5.7557
20 E A -5.5303
21 N A -5.0704
22 R A -4.9247
23 K A -4.0695
24 I A -1.9239
25 T A -1.5934
26 S A -1.5454
27 K A -1.7522
28 I A 0.3621
29 L A 0.9671
30 G A -0.3201
31 K A -0.9843
32 L A 0.9287
33 S A 0.2160
34 S A -0.7089
35 E A -1.6792
36 F A 0.1530
37 L A -0.5003
38 D A -2.3468
39 K A -2.3385
40 V A -1.0449
41 K A -2.1378
42 Q A -1.9542
43 I A -0.3374
44 F A 0.3585
45 S A -1.2539
46 K A -1.6918
47 M A -0.2772
48 H A -1.1859
49 G A -1.7031
50 K A -2.3500
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.

pH
Average A3D Score
Max A3D Score
4.0 -2.0334 4.4025 View CSV PDB
4.5 -2.1806 4.4032 View CSV PDB
5.0 -2.3671 4.4051 View CSV PDB
5.5 -2.5452 4.4107 View CSV PDB
6.0 -2.657 4.4245 View CSV PDB
6.5 -2.6608 4.4509 View CSV PDB
7.0 -2.5583 4.4884 View CSV PDB
7.5 -2.3843 4.5319 View CSV PDB
8.0 -2.1737 4.5777 View CSV PDB
8.5 -1.9427 4.6243 View CSV PDB
9.0 -1.6939 4.6707 View CSV PDB