Project name: bbde802d9368649

Status: done

Started: 2026-06-23 05:24:34
Chain sequence(s) A: ACTGSTQHQCEAEAKPQGIWGECGEAEAKGPQGGHK
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                                          (00:00:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bbde802d9368649/tmp/folded.pdb                (00:00:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:38)
Show buried residues
Minimal score value
-3.1541
Maximal score value
0.0
Average score
-1.7927
Total score value
-64.5363
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 -0.1766
2 C A -0.8043
3 T A -0.6120
4 G A -1.2326
5 S A -0.8376
6 T A -1.2929
7 Q A -2.1226
8 H A -2.3490
9 Q A -2.4280
10 C A 0.0000
11 E A -2.8282
12 A A -2.5811
13 E A -2.9532
14 A A 0.0000
15 K A -2.6905
16 P A -1.7310
17 Q A -2.2013
18 G A -1.0659
19 I A -0.2997
20 W A -1.7883
21 G A -1.5790
22 E A -2.3302
23 C A 0.0000
24 G A 0.0000
25 E A -3.1541
26 A A -2.3885
27 E A -2.5778
28 A A -2.2325
29 K A -2.8266
30 G A -2.4920
31 P A -2.0786
32 Q A -2.5493
33 G A -2.5946
34 G A -2.5021
35 H A -2.4337
36 K A -2.8025
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 -1.0397 1.8884 View CSV PDB
4.5 -1.1352 1.7411 View CSV PDB
5.0 -1.2605 1.5448 View CSV PDB
5.5 -1.3765 1.3446 View CSV PDB
6.0 -1.448 1.182 View CSV PDB
6.5 -1.4602 1.0872 View CSV PDB
7.0 -1.4173 1.0721 View CSV PDB
7.5 -1.3372 1.1162 View CSV PDB
8.0 -1.2395 1.1889 View CSV PDB
8.5 -1.1357 1.2716 View CSV PDB
9.0 -1.0317 1.5007 View CSV PDB