Project name: dc501885728cb34

Status: done

Started: 2026-02-19 01:42:48
Chain sequence(s) A: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dc501885728cb34/tmp/folded.pdb                (00:00:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)
Show buried residues
Minimal score value
-2.1019
Maximal score value
4.2865
Average score
0.8778
Total score value
28.0903
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
11 E A -1.1922
12 V A 0.3727
13 H A -1.2791
14 H A -1.7251
15 Q A -2.1019
16 K A -1.4405
17 L A 1.2826
18 V A 3.2235
19 F A 4.2865
20 F A 3.2146
21 A A 0.5872
22 E A -1.8645
23 D A -1.8072
24 V A -0.0240
25 G A -0.4268
26 S A -1.0444
27 N A -1.8064
28 K A -1.8769
29 G A -0.2695
30 A A 1.0203
31 I A 3.4243
32 I A 4.1049
33 G A 2.2148
34 L A 3.0548
35 M A 3.1794
36 V A 2.5194
37 G A 0.9708
38 G A 0.9736
39 V A 2.9950
40 V A 3.4564
41 I A 2.8702
42 A A 1.1978
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 1.2234 7.4978 View CSV PDB
4.5 1.177 7.4978 View CSV PDB
5.0 1.1135 7.4978 View CSV PDB
5.5 1.0545 7.4978 View CSV PDB
6.0 1.0256 7.4978 View CSV PDB
6.5 1.0395 7.4978 View CSV PDB
7.0 1.0848 7.4978 View CSV PDB
7.5 1.1385 7.4978 View CSV PDB
8.0 1.1886 7.4978 View CSV PDB
8.5 1.2357 7.4978 View CSV PDB
9.0 1.2829 7.4978 View CSV PDB