Project name: f4c73db7e3af0b0

Status: done

Started: 2026-05-31 08:02:26
Chain sequence(s) A: ACTGSTQHQCEAAAKPQGIWGECGEAAAKGPQGGHK
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                                          (00:00:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f4c73db7e3af0b0/tmp/folded.pdb                (00:00:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:45)
Show buried residues
Minimal score value
-3.0776
Maximal score value
1.2323
Average score
-1.5758
Total score value
-56.7287
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 A A 0.0801
2 C A -0.2097
3 T A -0.3063
4 G A -1.1514
5 S A -0.9423
6 T A -1.6760
7 Q A -2.4857
8 H A -3.0776
9 Q A -2.6027
10 C A -2.0076
11 E A -2.7047
12 A A -2.2011
13 A A -1.3548
14 A A -1.2294
15 K A -1.5399
16 P A -1.0808
17 Q A -1.4606
18 G A -0.3008
19 I A 1.2323
20 W A 0.5033
21 G A -1.3408
22 E A -1.8193
23 C A -0.5229
24 G A -1.6755
25 E A -2.8586
26 A A -2.3605
27 A A -1.6636
28 A A -1.8324
29 K A -2.5226
30 G A -2.2199
31 P A -1.8259
32 Q A -2.4918
33 G A -2.4195
34 G A -1.8561
35 H A -2.4475
36 K A -2.3561
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 -0.3207 4.7626 View CSV PDB
4.5 -0.3757 4.6417 View CSV PDB
5.0 -0.4566 4.4553 View CSV PDB
5.5 -0.5371 4.2406 View CSV PDB
6.0 -0.5927 4.04 View CSV PDB
6.5 -0.6136 3.8865 View CSV PDB
7.0 -0.5957 3.8078 View CSV PDB
7.5 -0.5419 3.8032 View CSV PDB
8.0 -0.4663 3.8428 View CSV PDB
8.5 -0.3817 3.9003 View CSV PDB
9.0 -0.2952 3.9621 View CSV PDB