Project name: 014

Status: done

Started: 2026-10-21 11:42:57
Settings
Chain sequence(s) MLGLDLLSLKEQRRRAEEEERRDEEKKRLVQVAKRILADVQNLLQNLYGK 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.         (00:00:03)
[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                                          (00:03:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f59fb7bad4ef2f/tmp/folded.pdb                 (00:03:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:33)
Show buried residues
Minimal score value
-7.01
Maximal score value
2.119
Average score
-2.126
Total score value
-106.2976
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 M A 1.8112
2 L A 2.1158
3 G A 1.4252
4 L A 2.1190
5 D A 0.4707
6 L A 1.4107
7 L A 1.2520
8 S A -0.3460
9 L A -0.1669
10 K A -2.1692
11 E A -3.9414
12 Q A -3.9900
13 R A -5.0141
14 R A -6.0021
15 R A -6.1293
16 A A -5.4162
17 E A -6.4091
18 E A -6.3467
19 E A -6.2996
20 E A -6.6871
21 R A -6.9738
22 R A -7.0100
23 D A -6.7250
24 E A -6.2602
25 E A -6.0427
26 K A -5.1281
27 K A -4.6467
28 R A -3.8126
29 L A -1.2252
30 V A -1.0515
31 Q A -1.8252
32 V A 0.1491
33 A A 0.0495
34 K A -1.3098
35 R A -1.2588
36 I A 0.8686
37 L A 0.8005
38 A A -0.6061
39 D A -1.3348
40 V A 0.1783
41 Q A -1.0822
42 N A -1.3568
43 L A 0.3756
44 L A 0.2741
45 Q A -1.4216
46 N A -0.9105
47 L A 1.0086
48 Y A 0.8453
49 G A -0.9093
50 K A -1.6432
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 -2.6577 3.8325 View CSV PDB
4.5 -2.8598 3.738 View CSV PDB
5.0 -3.135 3.5882 View CSV PDB
5.5 -3.4295 3.4041 View CSV PDB
6.0 -3.6841 3.2521 View CSV PDB
6.5 -3.8534 3.112 View CSV PDB
7.0 -3.922 2.9708 View CSV PDB
7.5 -3.9132 2.8296 View CSV PDB
8.0 -3.8627 2.6893 View CSV PDB
8.5 -3.791 2.5525 View CSV PDB
9.0 -3.7012 2.4254 View CSV PDB