Project name: 017

Status: done

Started: 2026-10-21 11:43:56
Settings
Chain sequence(s) MNTTIELSLKAQRRKLHEEEKVTEKKRRNVTEAVRRLENVQNFLKDLLGK 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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a031c226821b89/tmp/folded.pdb                 (00:02:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:22)
Show buried residues
Minimal score value
-5.5614
Maximal score value
0.8171
Average score
-2.1535
Total score value
-107.6729
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 0.4565
2 N A -0.5989
3 T A -0.1183
4 T A 0.3530
5 I A 0.6703
6 E A -0.4127
7 L A 0.5801
8 S A 0.1151
9 L A -0.6921
10 K A -1.7659
11 A A -1.7311
12 Q A -2.7105
13 R A -3.5884
14 R A -4.6637
15 K A -4.5053
16 L A -3.3838
17 H A -4.5078
18 E A -5.2442
19 E A -4.9557
20 E A -5.1838
21 K A -4.9226
22 V A -3.4079
23 T A -4.4900
24 E A -5.5614
25 K A -5.2771
26 K A -4.8672
27 R A -4.7785
28 R A -4.6374
29 N A -3.6860
30 V A -1.5334
31 T A -1.9708
32 E A -2.7929
33 A A -1.3349
34 V A -0.4197
35 R A -2.5828
36 R A -2.3596
37 L A -0.2454
38 E A -1.6656
39 N A -1.6857
40 V A 0.2660
41 Q A -1.4613
42 N A -1.5653
43 F A 0.8171
44 L A 0.2436
45 K A -1.8388
46 D A -1.6365
47 L A 0.1329
48 L A 0.4188
49 G A -1.1277
50 K A -1.8156
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 -3.1813 3.7725 View CSV PDB
4.5 -3.3284 3.6609 View CSV PDB
5.0 -3.5234 3.5253 View CSV PDB
5.5 -3.7109 3.4034 View CSV PDB
6.0 -3.8254 3.3222 View CSV PDB
6.5 -3.8287 3.2828 View CSV PDB
7.0 -3.728 3.2707 View CSV PDB
7.5 -3.5572 3.2727 View CSV PDB
8.0 -3.3511 3.2823 View CSV PDB
8.5 -3.1305 3.3002 View CSV PDB
9.0 -2.9046 3.3344 View CSV PDB