Project name: d6fbcc7b8be851c

Status: done

Started: 2025-07-31 13:35:52
Chain sequence(s) A: HEEQHGGHHHHHHHTHHHHYHGGEHHHHHHSSHHE
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                                          (00:00:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d6fbcc7b8be851c/tmp/folded.pdb                (00:00:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)
Show buried residues
Minimal score value
-3.8873
Maximal score value
-0.2209
Average score
-2.3429
Total score value
-82.0023
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 -2.4821
2 E A -3.6416
3 E A -3.8873
4 Q A -3.3885
5 H A -2.8005
6 G A -2.1347
7 G A -2.0002
8 H A -2.3138
9 H A -2.5066
10 H A -2.6334
11 H A -2.6868
12 H A -2.5769
13 H A -2.4460
14 H A -2.2421
15 T A -1.7603
16 H A -2.2472
17 H A -2.1869
18 H A -1.9787
19 H A -1.5240
20 Y A -0.2209
21 H A -1.3100
22 G A -1.5350
23 G A -2.0786
24 E A -3.1738
25 H A -2.9324
26 H A -2.9110
27 H A -2.8103
28 H A -2.5915
29 H A -2.4068
30 H A -2.1080
31 S A -1.5936
32 S A -1.6650
33 H A -2.2175
34 H A -2.4346
35 E A -2.5757
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 -4.92 0.0 View CSV PDB
4.5 -4.9719 0.0 View CSV PDB
5.0 -5.0054 0.0 View CSV PDB
5.5 -4.946 0.0 View CSV PDB
6.0 -4.7269 0.0 View CSV PDB
6.5 -4.3973 0.0 View CSV PDB
7.0 -4.1107 0.0 View CSV PDB
7.5 -3.951 0.0 View CSV PDB
8.0 -3.8857 0.0 View CSV PDB
8.5 -3.8631 0.0 View CSV PDB
9.0 -3.856 0.0 View CSV PDB