Project name: 020

Status: done

Started: 2026-10-21 11:43:40
Settings
Chain sequence(s) MLDEILGSLKEGRRLHDEEEELDRKKRRLAQDKAEDLAKVAGIFKDLHGK 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                                          (00:01:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f9f7289c6551d1/tmp/folded.pdb                 (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:12)
Show buried residues
Minimal score value
-5.4703
Maximal score value
1.301
Average score
-2.3713
Total score value
-118.565
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 1.0651
2 L A 1.3010
3 D A -0.7323
4 E A -1.0569
5 I A 0.8583
6 L A 0.9356
7 G A -0.7532
8 S A -0.8045
9 L A -0.5238
10 K A -2.2939
11 E A -2.1077
12 G A -2.1306
13 R A -3.9490
14 R A -3.6870
15 L A -2.9240
16 H A -4.3615
17 D A -5.1853
18 E A -4.8509
19 E A -5.1873
20 E A -5.4703
21 E A -5.0990
22 L A -4.1421
23 D A -5.0985
24 R A -5.0083
25 K A -4.6253
26 K A -4.6194
27 R A -4.8163
28 R A -4.4759
29 L A -2.7960
30 A A -3.3005
31 Q A -4.0900
32 D A -4.2970
33 K A -3.7751
34 A A -2.6742
35 E A -3.6326
36 D A -3.1979
37 L A -0.7771
38 A A -1.0542
39 K A -1.7048
40 V A 0.1790
41 A A 0.1891
42 G A -0.2944
43 I A 0.9977
44 F A 1.1085
45 K A -1.7278
46 D A -1.7149
47 L A -0.0874
48 H A -1.4956
49 G A -2.1478
50 K A -2.5290
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 -2.3854 2.9194 View CSV PDB
4.5 -2.6581 2.8305 View CSV PDB
5.0 -2.9962 2.735 View CSV PDB
5.5 -3.3335 2.6737 View CSV PDB
6.0 -3.6019 2.6955 View CSV PDB
6.5 -3.761 2.8181 View CSV PDB
7.0 -3.8144 2.9986 View CSV PDB
7.5 -3.795 3.189 View CSV PDB
8.0 -3.7328 3.3773 View CSV PDB
8.5 -3.6369 3.5706 View CSV PDB
9.0 -3.5004 3.7817 View CSV PDB