Project name: 037

Status: done

Started: 2026-10-21 11:45:35
Settings
Chain sequence(s) MLDTILTALDELFNRLDEEEREVEEKRRNKQDKADRHGFKQNFLKILHGK 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                                          (00:02:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4b6a51b3bc9315/tmp/folded.pdb                 (00:02:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:43)
Show buried residues
Minimal score value
-5.9641
Maximal score value
1.9175
Average score
-2.3672
Total score value
-118.3609
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 1.6655
2 L A 1.9175
3 D A 0.2216
4 T A 0.8681
5 I A 1.8990
6 L A 1.6384
7 T A 0.2934
8 A A 0.4193
9 L A 0.4955
10 D A -1.1694
11 E A -1.8177
12 L A -0.2714
13 F A -0.2823
14 N A -3.0127
15 R A -3.7235
16 L A -2.7093
17 D A -4.3785
18 E A -5.3356
19 E A -5.2940
20 E A -5.5585
21 R A -5.9641
22 E A -5.4469
23 V A -3.6221
24 E A -5.0491
25 E A -5.8433
26 K A -5.4370
27 R A -5.2448
28 R A -5.7833
29 N A -5.6671
30 K A -5.9155
31 Q A -5.5235
32 D A -5.6327
33 K A -5.1406
34 A A -4.0293
35 D A -4.4019
36 R A -4.4146
37 H A -3.4298
38 G A -2.1895
39 F A -0.8887
40 K A -1.7992
41 Q A -1.6702
42 N A -1.0909
43 F A 1.0079
44 L A 0.3336
45 K A -0.7925
46 I A 1.2712
47 L A 1.4633
48 H A -0.5766
49 G A -0.8404
50 K A -1.9087
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 -1.9832 3.9542 View CSV PDB
4.5 -2.249 3.7501 View CSV PDB
5.0 -2.5825 3.5222 View CSV PDB
5.5 -2.9194 3.2841 View CSV PDB
6.0 -3.1999 3.0455 View CSV PDB
6.5 -3.3908 2.8145 View CSV PDB
7.0 -3.4849 2.9983 View CSV PDB
7.5 -3.5004 3.2463 View CSV PDB
8.0 -3.4658 3.4968 View CSV PDB
8.5 -3.3949 3.7472 View CSV PDB
9.0 -3.2859 3.9954 View CSV PDB