Project name: 028

Status: done

Started: 2026-10-21 11:44:56
Settings
Chain sequence(s) MLTPILLSLKEKRRLVDEIEFWDEKKRRLVQVAADRLADVKRILQELGGK 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                                          (00:02:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/34b6643477904a/tmp/folded.pdb                 (00:02:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:52)
Show buried residues
Minimal score value
-3.8792
Maximal score value
2.7426
Average score
-1.1199
Total score value
-55.9962
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 1.9262
2 L A 2.7426
3 T A 1.9372
4 P A 1.8784
5 I A 2.6254
6 L A 1.8531
7 L A 1.4929
8 S A -0.0406
9 L A -0.8060
10 K A -2.3141
11 E A -3.0528
12 K A -3.0816
13 R A -3.8792
14 R A -3.5837
15 L A -1.0619
16 V A -0.6083
17 D A -2.2379
18 E A -1.5382
19 I A 0.0578
20 E A -1.8268
21 F A -0.6457
22 W A -1.6548
23 D A -3.3205
24 E A -3.2126
25 K A -2.6280
26 K A -3.3182
27 R A -3.4003
28 R A -2.5419
29 L A 0.1312
30 V A 0.3583
31 Q A -0.8795
32 V A 0.7053
33 A A 0.3318
34 A A -0.3513
35 D A -2.1031
36 R A -2.2297
37 L A -0.6033
38 A A -1.6180
39 D A -2.7651
40 V A -1.1812
41 K A -2.4909
42 R A -2.7181
43 I A -0.3091
44 L A -0.1757
45 Q A -2.2720
46 E A -2.1422
47 L A -0.2102
48 G A -1.1829
49 G A -1.8299
50 K A -2.2211
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 -1.1428 4.0049 View CSV PDB
4.5 -1.3307 4.0056 View CSV PDB
5.0 -1.5742 4.0075 View CSV PDB
5.5 -1.8292 4.0132 View CSV PDB
6.0 -2.0467 4.0274 View CSV PDB
6.5 -2.1906 4.0553 View CSV PDB
7.0 -2.2551 4.0958 View CSV PDB
7.5 -2.2623 4.1433 View CSV PDB
8.0 -2.2373 4.1936 View CSV PDB
8.5 -2.1908 4.2448 View CSV PDB
9.0 -2.1182 4.2959 View CSV PDB