Project name: 016

Status: done

Started: 2026-10-21 11:36:05
Settings
Chain sequence(s) SLSNILSSLKEQRRRLDEEELAVEEKKRWVQGGKRFLERVQRFLQKLAGN 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                                          (00:01:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/275c0c1cdd2595/tmp/folded.pdb                 (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)
Show buried residues
Minimal score value
-5.6377
Maximal score value
1.5947
Average score
-1.7192
Total score value
-85.9615
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 S A 0.4910
2 L A 1.5947
3 S A 0.5028
4 N A -0.0101
5 I A 1.5118
6 L A 0.7989
7 S A -0.4736
8 S A -1.0454
9 L A -1.4068
10 K A -3.1430
11 E A -4.2804
12 Q A -3.8096
13 R A -4.9167
14 R A -5.6377
15 R A -5.3542
16 L A -3.3439
17 D A -4.7143
18 E A -4.4052
19 E A -4.0617
20 E A -3.1978
21 L A -1.4080
22 A A -2.0548
23 V A -2.2292
24 E A -2.9124
25 E A -2.6245
26 K A -2.5631
27 K A -3.1768
28 R A -3.0918
29 W A -0.9001
30 V A -0.5367
31 Q A -1.6955
32 G A -0.9004
33 G A -0.4076
34 K A -1.7921
35 R A -2.1320
36 F A 0.0081
37 L A -0.1975
38 E A -2.0788
39 R A -1.8462
40 V A -0.1236
41 Q A -1.4308
42 R A -1.8196
43 F A 0.4953
44 L A 0.1296
45 Q A -1.5674
46 K A -1.4554
47 L A 0.5466
48 A A -0.4040
49 G A -1.1986
50 N A -1.6930
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 -2.1764 1.5171 View CSV PDB
4.5 -2.3328 1.5177 View CSV PDB
5.0 -2.5454 1.5197 View CSV PDB
5.5 -2.7713 1.5255 View CSV PDB
6.0 -2.9582 1.5401 View CSV PDB
6.5 -3.0594 1.5682 View CSV PDB
7.0 -3.06 1.6085 View CSV PDB
7.5 -2.9859 1.6555 View CSV PDB
8.0 -2.8735 1.854 View CSV PDB
8.5 -2.7439 2.0978 View CSV PDB
9.0 -2.6036 2.3417 View CSV PDB