Project name: f3b850d090b08ad

Status: done

Started: 2025-05-08 10:00:04
Chain sequence(s) A: PFNGQCYCKPGFCICKHN
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.         (00:00:01)
[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                                          (00:00:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f3b850d090b08ad/tmp/folded.pdb                (00:00:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:39)
Show buried residues
Minimal score value
-2.2114
Maximal score value
2.0856
Average score
0.02
Total score value
0.3605
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 P A 0.0853
2 F A 0.3336
3 N A -1.6088
4 G A -1.6608
5 Q A -0.9034
6 C A 0.5946
7 Y A 1.4021
8 C A 1.5111
9 K A -0.0093
10 P A -0.2092
11 G A 0.2737
12 F A 1.8911
13 C A 2.0856
14 I A 1.5775
15 C A 0.6282
16 K A -1.2926
17 H A -2.2114
18 N A -2.1268
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 1.6482 5.3032 View CSV PDB
4.5 1.6552 5.3122 View CSV PDB
5.0 1.675 5.3371 View CSV PDB
5.5 1.7228 5.3927 View CSV PDB
6.0 1.8127 5.4854 View CSV PDB
6.5 1.9387 5.6041 View CSV PDB
7.0 2.075 5.7346 View CSV PDB
7.5 2.2024 5.8693 View CSV PDB
8.0 2.3198 6.0048 View CSV PDB
8.5 2.4316 6.1393 View CSV PDB
9.0 2.539 6.2692 View CSV PDB