Project name: 1d4f16f54377ee0

Status: done

Started: 2025-07-31 13:54:43
Chain sequence(s) A: HHHHHHHTHHHHYHGGEHHHHHHSSHH
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                                          (00:00:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1d4f16f54377ee0/tmp/folded.pdb                (00:00:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)
Show buried residues
Minimal score value
-3.3413
Maximal score value
-1.0041
Average score
-2.3603
Total score value
-63.728
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 H A -1.9081
2 H A -2.2721
3 H A -2.6136
4 H A -2.7941
5 H A -3.0581
6 H A -2.5721
7 H A -2.7078
8 T A -2.2621
9 H A -2.5412
10 H A -3.1802
11 H A -2.6566
12 H A -1.7788
13 Y A -1.0041
14 H A -1.7323
15 G A -2.0963
16 G A -2.3573
17 E A -3.3413
18 H A -3.0343
19 H A -2.8430
20 H A -2.7465
21 H A -2.6574
22 H A -2.3564
23 H A -2.4068
24 S A -1.7084
25 S A -1.4964
26 H A -1.8760
27 H A -1.7267
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 -6.1532 0.0 View CSV PDB
4.5 -6.1462 0.0 View CSV PDB
5.0 -6.0957 0.0 View CSV PDB
5.5 -5.9244 0.0 View CSV PDB
6.0 -5.5637 0.0 View CSV PDB
6.5 -5.0793 0.0 View CSV PDB
7.0 -4.6606 0.0 View CSV PDB
7.5 -4.4178 0.0 View CSV PDB
8.0 -4.3141 0.0 View CSV PDB
8.5 -4.2775 0.0 View CSV PDB
9.0 -4.2672 0.0 View CSV PDB