Project name: 036

Status: done

Started: 2026-10-21 11:45:59
Settings
Chain sequence(s) MEGILETALDHQEERLDELEKAVEKIKALVAVAVARLAGKVIAFNKLYGK 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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/94ba09a9491d7a/tmp/folded.pdb                 (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)
Show buried residues
Minimal score value
-5.1656
Maximal score value
2.5308
Average score
-0.6435
Total score value
-32.1742
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 0.6966
2 E A -0.9793
3 G A -0.1414
4 I A 1.6165
5 L A 0.9256
6 E A -1.2177
7 T A -0.8274
8 A A -0.1675
9 L A -0.8439
10 D A -3.0593
11 H A -3.2063
12 Q A -3.7262
13 E A -4.4268
14 E A -5.1656
15 R A -4.7453
16 L A -3.4429
17 D A -4.5991
18 E A -4.2354
19 L A -2.4211
20 E A -3.6068
21 K A -3.8620
22 A A -2.0621
23 V A -1.6151
24 E A -2.7620
25 K A -1.8404
26 I A 0.6415
27 K A -0.7792
28 A A 0.5426
29 L A 2.4072
30 V A 2.2634
31 A A 1.9561
32 V A 2.4951
33 A A 1.9569
34 V A 2.5308
35 A A 1.0672
36 R A -0.4794
37 L A 1.2768
38 A A 1.1120
39 G A 0.0351
40 K A -0.4110
41 V A 1.2787
42 I A 2.0235
43 A A 1.1963
44 F A 1.9917
45 N A 0.1744
46 K A -0.3703
47 L A 1.6752
48 Y A 1.3165
49 G A -0.5655
50 K A -1.7949
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 -0.1271 3.9697 View CSV PDB
4.5 -0.3148 3.7897 View CSV PDB
5.0 -0.567 3.8008 View CSV PDB
5.5 -0.8324 3.8332 View CSV PDB
6.0 -1.0545 3.9151 View CSV PDB
6.5 -1.1856 4.0756 View CSV PDB
7.0 -1.2053 4.3104 View CSV PDB
7.5 -1.1358 4.5874 View CSV PDB
8.0 -1.0171 4.8812 View CSV PDB
8.5 -0.8733 5.1801 View CSV PDB
9.0 -0.7103 5.478 View CSV PDB