Project name: 414d7e0a248d25c [mutate: MV26A]

Status: done

Started: 2025-12-31 01:48:36
Chain sequence(s) A: MNFGAFSINPAMMAAAQAALQSSWGMMGMLASQ
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
Mutated residues MV26A
Energy difference between WT (input) and mutated protein (by FoldX) 0.715722 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:00:09)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6d2e1d1d9a10c78/tmp/folded.pdb                (00:00:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)
Show buried residues
Minimal score value
-0.7493
Maximal score value
2.463
Average score
0.8652
Total score value
28.5526
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 M A 0.8934
2 N A 0.2784
3 F A 2.0135
4 G A 1.2529
5 A A 1.3131
6 F A 1.8085
7 S A 1.4527
8 I A 2.2007
9 N A 0.9614
10 P A 0.5386
11 A A 0.4228
12 M A 0.7811
13 M A 0.8744
14 A A 0.2459
15 A A 0.1068
16 A A -0.0204
17 Q A -0.7493
18 A A -0.3316
19 A A -0.0620
20 L A 0.3317
21 Q A -0.4476
22 S A 0.1111
23 S A 0.8287
24 W A 1.7593
25 G A 1.2678
26 V A 2.3852 mutated: MV26A
27 M A 2.4630
28 G A 1.4197
29 M A 1.9547
30 L A 2.1049
31 A A 1.0010
32 S A 0.0612
33 Q A -0.6690
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 2.2744 5.026 View CSV PDB
4.5 2.2744 5.026 View CSV PDB
5.0 2.2744 5.026 View CSV PDB
5.5 2.2744 5.026 View CSV PDB
6.0 2.2744 5.026 View CSV PDB
6.5 2.2744 5.026 View CSV PDB
7.0 2.2744 5.026 View CSV PDB
7.5 2.2744 5.026 View CSV PDB
8.0 2.2744 5.026 View CSV PDB
8.5 2.2744 5.026 View CSV PDB
9.0 2.2744 5.026 View CSV PDB