Project name: 414d7e0a248d25c [mutate: LK20A]

Status: done

Started: 2025-12-31 01:48:01
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 LK20A
Energy difference between WT (input) and mutated protein (by FoldX) 0.315739 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                                          (00:00:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ab0aad6bccb6754/tmp/folded.pdb                (00:00:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:43)
Show buried residues
Minimal score value
-2.0117
Maximal score value
2.2007
Average score
0.4521
Total score value
14.9204
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 0.5370
11 A A 0.4218
12 M A 0.7788
13 M A 0.8722
14 A A 0.0061
15 A A -0.2253
16 A A -0.5716
17 Q A -1.5481
18 A A -1.0946
19 A A -1.2115
20 K A -2.0117 mutated: LK20A
21 Q A -1.6821
22 S A -0.7952
23 S A -0.1885
24 W A 0.8961
25 G A 0.6042
26 M A 1.7627
27 M A 1.9471
28 G A 1.0954
29 M A 1.6250
30 L A 1.6170
31 A A 0.7375
32 S A -0.0589
33 Q A -0.7676
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 1.6931 5.026 View CSV PDB
4.5 1.6936 5.026 View CSV PDB
5.0 1.6953 5.026 View CSV PDB
5.5 1.7001 5.026 View CSV PDB
6.0 1.7123 5.026 View CSV PDB
6.5 1.7366 5.026 View CSV PDB
7.0 1.7725 5.026 View CSV PDB
7.5 1.815 5.026 View CSV PDB
8.0 1.8602 5.026 View CSV PDB
8.5 1.9062 5.026 View CSV PDB
9.0 1.9522 5.026 View CSV PDB