Project name: MCA1745548.1

Status: done

Started: 2025-05-07 02:59:19
Chain sequence(s) A: FWRWCYCFNRGQCFCYHK
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]                                                (00:00:00)
[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.         (00:00:01)
[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                                          (00:00:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/242e0044ddf0325/tmp/folded.pdb                (00:00:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:40)
Show buried residues
Minimal score value
-2.5494
Maximal score value
2.2067
Average score
0.232
Total score value
4.1767
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 F A 1.4939
2 W A 1.0602
3 R A -0.5177
4 W A 0.9089
5 C A 1.6755
6 Y A 1.9064
7 C A 1.0318
8 F A -0.0387
9 N A -1.8956
10 R A -2.5494
11 G A -1.5429
12 Q A -0.9271
13 C A 1.0121
14 F A 2.2067
15 C A 1.5436
16 Y A 0.9008
17 H A -0.6888
18 K A -1.4030
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 1.1494 4.8536 View CSV PDB
4.5 1.1548 4.8552 View CSV PDB
5.0 1.1704 4.8597 View CSV PDB
5.5 1.2096 4.8709 View CSV PDB
6.0 1.2845 4.8911 View CSV PDB
6.5 1.3848 4.9148 View CSV PDB
7.0 1.4849 4.9324 View CSV PDB
7.5 1.5732 4.9412 View CSV PDB
8.0 1.6529 4.9445 View CSV PDB
8.5 1.7285 4.9454 View CSV PDB
9.0 1.8012 4.945 View CSV PDB