Project name: e9c7ca0bead8711

Status: done

Started: 2025-02-24 08:37:09
Chain sequence(s) A: HGEGTFTSDLSMQMEEEAVILFIEWLMNGGPSSGAPPPS
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                                          (00:00:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e9c7ca0bead8711/tmp/folded.pdb                (00:00:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:10)
Show buried residues
Minimal score value
-2.2998
Maximal score value
2.3436
Average score
-0.2644
Total score value
-10.3116
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 -1.6498
2 G A -1.6281
3 E A -2.1658
4 G A -1.2176
5 T A -0.1673
6 F A 0.9005
7 T A -0.1094
8 S A -0.2488
9 D A -0.6004
10 L A 0.1336
11 S A -0.5266
12 M A -0.9366
13 Q A -1.9877
14 M A -1.1774
15 E A -2.2140
16 E A -2.2998
17 E A -1.8075
18 A A -0.2740
19 V A 1.3204
20 I A 1.5316
21 L A 1.4995
22 F A 2.1438
23 I A 2.3436
24 E A 0.6507
25 W A 0.8935
26 L A 1.3853
27 M A 0.8681
28 N A -0.7273
29 G A -0.4364
30 G A 0.0000
31 P A -0.6547
32 S A -0.7013
33 S A -0.6961
34 G A -0.9342
35 A A -0.6028
36 P A -0.5900
37 P A -0.0547
38 P A 0.4327
39 S A -0.0066
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 1.499 4.9121 View CSV PDB
4.5 1.3426 4.7902 View CSV PDB
5.0 1.127 4.6075 View CSV PDB
5.5 0.8861 4.393 View CSV PDB
6.0 0.6555 4.1807 View CSV PDB
6.5 0.4693 4.0048 View CSV PDB
7.0 0.3472 3.8918 View CSV PDB
7.5 0.2759 3.8379 View CSV PDB
8.0 0.2304 3.8174 View CSV PDB
8.5 0.1976 3.8105 View CSV PDB
9.0 0.1754 3.8083 View CSV PDB