Project name: 9f673570e3e7664

Status: done

Started: 2026-08-13 05:06:43
Chain sequence(s) A: LQLQPFPQPQLPYPQPQLPYPQPQLPYPQPQPF
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9f673570e3e7664/tmp/folded.pdb                (00:00:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:29)
Show buried residues
Minimal score value
-1.4802
Maximal score value
1.463
Average score
-0.0544
Total score value
-1.795
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 L A 1.2304
2 Q A -0.0631
3 L A 1.0115
4 Q A -0.2330
5 P A 0.1260
6 F A 1.2701
7 P A -0.3409
8 Q A -1.1053
9 P A -0.8397
10 Q A -0.8126
11 L A 0.9346
12 P A 0.5701
13 Y A 0.9735
14 P A -0.2955
15 Q A -1.2585
16 P A -0.9344
17 Q A -0.7985
18 L A 0.9296
19 P A 0.5689
20 Y A 0.9569
21 P A -0.2991
22 Q A -1.2594
23 P A -0.9099
24 Q A -0.8165
25 L A 0.9420
26 P A 0.5372
27 Y A 0.9695
28 P A -0.3068
29 Q A -1.4802
30 P A -1.1188
31 Q A -1.2843
32 P A -0.1218
33 F A 1.4630
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 2.8046 5.924 View CSV PDB
4.5 2.8046 5.924 View CSV PDB
5.0 2.8046 5.924 View CSV PDB
5.5 2.8046 5.924 View CSV PDB
6.0 2.8046 5.924 View CSV PDB
6.5 2.8046 5.924 View CSV PDB
7.0 2.8045 5.924 View CSV PDB
7.5 2.8045 5.924 View CSV PDB
8.0 2.8043 5.924 View CSV PDB
8.5 2.8038 5.924 View CSV PDB
9.0 2.8022 5.924 View CSV PDB