Project name: 3511954097f47dc

Status: done

Started: 2026-03-12 09:30:37
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                                          (00:00:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3511954097f47dc/tmp/folded.pdb                (00:00:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:36)
Show buried residues
Minimal score value
-3.042
Maximal score value
-0.0219
Average score
-2.0211
Total score value
-54.5691
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 -1.8201
2 H A -2.2871
3 H A -2.5639
4 H A -2.6436
5 H A -2.5823
6 H A -2.4162
7 H A -2.2186
8 T A -1.7948
9 H A -2.1673
10 H A -2.2874
11 H A -1.8656
12 H A -1.3376
13 Y A -0.0219
14 H A -0.9134
15 G A -1.4162
16 G A -1.9209
17 E A -3.0420
18 H A -2.9595
19 H A -2.9178
20 H A -2.8404
21 H A -2.5690
22 H A -2.3809
23 H A -1.9409
24 S A -1.3328
25 S A -1.1700
26 H A -1.6180
27 H A -1.5409
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 -5.365 0.0 View CSV PDB
4.5 -5.3569 0.0 View CSV PDB
5.0 -5.3033 0.0 View CSV PDB
5.5 -5.1323 0.0 View CSV PDB
6.0 -4.7871 0.0 View CSV PDB
6.5 -4.3455 0.0 View CSV PDB
7.0 -3.9872 0.0 View CSV PDB
7.5 -3.7936 0.0 View CSV PDB
8.0 -3.7153 0.0 View CSV PDB
8.5 -3.6881 0.0 View CSV PDB
9.0 -3.6793 0.0 View CSV PDB