Project name: 414d7e0a248d25c [mutate: QK21A]

Status: done

Started: 2025-12-31 01:53:03
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 QK21A
Energy difference between WT (input) and mutated protein (by FoldX) 0.0933962 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                                          (00:00:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/564df3f92595e7e/tmp/folded.pdb                (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)
Show buried residues
Minimal score value
-0.9879
Maximal score value
2.2007
Average score
0.7076
Total score value
23.3498
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 0.4596
12 M A 0.8296
13 M A 0.9597
14 A A 0.3717
15 A A 0.1653
16 A A 0.0872
17 Q A -0.5285
18 A A -0.3663
19 A A -0.1288
20 L A 0.1795
21 K A -0.9879 mutated: QK21A
22 S A -0.2910
23 S A 0.4271
24 W A 1.2598
25 G A 0.6698
26 M A 1.6215
27 M A 1.8392
28 G A 0.9936
29 M A 1.5883
30 L A 1.5951
31 A A 0.7206
32 S A -0.0609
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 1.8797 5.026 View CSV PDB
4.5 1.8808 5.026 View CSV PDB
5.0 1.8843 5.026 View CSV PDB
5.5 1.894 5.026 View CSV PDB
6.0 1.9166 5.026 View CSV PDB
6.5 1.9565 5.026 View CSV PDB
7.0 2.0097 5.026 View CSV PDB
7.5 2.0692 5.026 View CSV PDB
8.0 2.1312 5.026 View CSV PDB
8.5 2.1937 5.026 View CSV PDB
9.0 2.2559 5.026 View CSV PDB