Project name: 960

Status: done

Started: 2026-05-10 09:01:15
Chain sequence(s) A: SASLIAQILAILEAAGVPASTLSEIEAVLKTLSDAQLESLLQIGQTQGALALVCALLKLT
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/176bf0c9161429c/tmp/folded.pdb                (00:00:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:03)
Show buried residues
Minimal score value
-2.5911
Maximal score value
1.6327
Average score
-0.6166
Total score value
-36.9939
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 S A -1.0414
2 A A -0.5097
3 S A -0.2253
4 L A -0.6044
5 I A -0.6930
6 A A -0.1473
7 Q A -0.6777
8 I A 0.0000
9 L A -0.3273
10 A A -0.5108
11 I A -0.5458
12 L A 0.0000
13 E A -1.7460
14 A A -0.7759
15 A A -0.3846
16 G A -0.9050
17 V A -0.5583
18 P A -0.6307
19 A A -0.7166
20 S A -0.6647
21 T A -1.0239
22 L A -0.9980
23 S A -1.2388
24 E A -1.9958
25 I A 0.0000
26 E A -1.4146
27 A A -1.1966
28 V A -0.4734
29 L A 0.0000
30 K A -1.8609
31 T A -0.9892
32 L A -0.7576
33 S A -1.5396
34 D A -2.3872
35 A A -1.6129
36 Q A -1.6135
37 L A 0.0000
38 E A -2.5911
39 S A -1.7536
40 L A 0.0000
41 L A -1.4574
42 Q A -2.0973
43 I A -0.9403
44 G A 0.0000
45 Q A -1.8520
46 T A -1.4168
47 Q A -1.3871
48 G A -0.5463
49 A A 0.3643
50 L A 1.6327
51 A A 0.8206
52 L A 0.0000
53 V A 1.3768
54 C A 1.3835
55 A A 0.7486
56 L A 0.0000
57 L A 1.2580
58 K A -0.4640
59 L A 0.3742
60 T A 0.3198
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.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0909 2.5043 View CSV PDB
4.5 -0.161 2.5043 View CSV PDB
5.0 -0.2565 2.5043 View CSV PDB
5.5 -0.3615 2.5043 View CSV PDB
6.0 -0.4552 2.5043 View CSV PDB
6.5 -0.52 2.5043 View CSV PDB
7.0 -0.5477 2.5043 View CSV PDB
7.5 -0.5437 2.5043 View CSV PDB
8.0 -0.5205 2.5765 View CSV PDB
8.5 -0.4859 2.7008 View CSV PDB
9.0 -0.4429 2.8237 View CSV PDB