Project name: 035

Status: done

Started: 2026-10-21 11:45:46
Settings
Chain sequence(s) MLSEINTALDKMVEELDEDSREVEEKKRTAADIAASLAGKTRFLDKTGKK 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                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ad9cbef316ea89/tmp/folded.pdb                 (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:41)
Show buried residues
Minimal score value
-5.7401
Maximal score value
1.4838
Average score
-1.9802
Total score value
-99.0087
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 1.2690
2 L A 1.4838
3 S A 0.0664
4 E A -0.9310
5 I A 0.5063
6 N A -0.8863
7 T A -1.0985
8 A A -0.4450
9 L A -0.2939
10 D A -2.0711
11 K A -2.4204
12 M A -0.5954
13 V A -0.3864
14 E A -3.1651
15 E A -3.2174
16 L A -1.8055
17 D A -3.4278
18 E A -4.5849
19 D A -4.5572
20 S A -4.0954
21 R A -5.3283
22 E A -5.5297
23 V A -4.2606
24 E A -5.4025
25 E A -5.7401
26 K A -5.1842
27 K A -4.9276
28 R A -4.5984
29 T A -2.8517
30 A A -2.0347
31 A A -1.6283
32 D A -1.6440
33 I A 0.7744
34 A A 0.4649
35 A A 0.1489
36 S A 0.2731
37 L A 1.0361
38 A A 0.1086
39 G A -0.2639
40 K A -1.0978
41 T A -1.0403
42 R A -1.9993
43 F A -0.1755
44 L A -0.8132
45 D A -2.9341
46 K A -3.0850
47 T A -1.9173
48 G A -2.2931
49 K A -3.5084
50 K A -2.9009
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 -1.5052 2.6941 View CSV PDB
4.5 -1.8015 2.5383 View CSV PDB
5.0 -2.1779 2.3514 View CSV PDB
5.5 -2.5676 2.1553 View CSV PDB
6.0 -2.8993 1.9641 View CSV PDB
6.5 -3.1132 1.7855 View CSV PDB
7.0 -3.1963 1.6191 View CSV PDB
7.5 -3.1877 1.5158 View CSV PDB
8.0 -3.131 1.6029 View CSV PDB
8.5 -3.043 1.6967 View CSV PDB
9.0 -2.9184 1.8009 View CSV PDB