Project name: 4f6ded276d67083

Status: done

Started: 2025-07-31 13:46:58
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                                          (00:00:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4f6ded276d67083/tmp/folded.pdb                (00:00:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)
Show buried residues
Minimal score value
-3.8963
Maximal score value
-0.2508
Average score
-2.3701
Total score value
-82.9537
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 -2.4851
2 E A -3.6477
3 E A -3.8963
4 Q A -3.3969
5 H A -2.8432
6 G A -2.1723
7 G A -2.0380
8 H A -2.3586
9 H A -2.5435
10 H A -2.6787
11 H A -2.7388
12 H A -2.6154
13 H A -2.4777
14 H A -2.2835
15 T A -1.8041
16 H A -2.2799
17 H A -2.1934
18 H A -1.9816
19 H A -1.5519
20 Y A -0.2508
21 H A -1.3377
22 G A -1.5279
23 G A -2.0776
24 E A -3.1875
25 H A -2.9670
26 H A -2.9368
27 H A -2.8765
28 H A -2.6529
29 H A -2.4425
30 H A -2.1637
31 S A -1.6045
32 S A -1.7019
33 H A -2.2219
34 H A -2.4395
35 E A -2.5784
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 -4.9966 0.0 View CSV PDB
4.5 -5.0573 0.0 View CSV PDB
5.0 -5.1023 0.0 View CSV PDB
5.5 -5.0583 0.0 View CSV PDB
6.0 -4.8498 0.0 View CSV PDB
6.5 -4.509 0.0 View CSV PDB
7.0 -4.1951 0.0 View CSV PDB
7.5 -4.0133 0.0 View CSV PDB
8.0 -3.9375 0.0 View CSV PDB
8.5 -3.9111 0.0 View CSV PDB
9.0 -3.9028 0.0 View CSV PDB