Project name: fec642397618ce0 [mutate: VP25A]

Status: done

Started: 2026-04-27 01:05:33
Chain sequence(s) A: WEKAEKALKEHPELYKEKEIKPPKVTWKFPPETITIEGKEAEEYAKRN
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 VP25A
Energy difference between WT (input) and mutated protein (by FoldX) 1.1515 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
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]       FoldX:    Building mutant model                                                       (00:00:26)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e330f6ea46da5a0/tmp/folded.pdb                (00:00:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)
Show buried residues
Minimal score value
-3.9152
Maximal score value
1.3999
Average score
-1.8814
Total score value
-90.3089
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 W A -0.5903
2 E A -2.7103
3 K A -2.8266
4 A A -1.8668
5 E A -2.7865
6 K A -3.6387
7 A A -2.4386
8 L A -1.6439
9 K A -3.3683
10 E A -3.3476
11 H A -2.2496
12 P A -1.6431
13 E A -2.1551
14 L A -0.1235
15 Y A -0.4010
16 K A -3.0363
17 E A -3.4225
18 K A -3.2598
19 E A -2.8591
20 I A -0.5637
21 K A -1.8503
22 P A -1.3285
23 P A -1.4388
24 K A -2.1306
25 P A -1.0964 mutated: VP25A
26 T A -0.3018
27 W A 0.4783
28 K A -0.4741
29 F A 0.6128
30 P A -0.3629
31 P A -0.8522
32 E A -1.2858
33 T A -0.0325
34 I A 1.3999
35 T A 0.5291
36 I A -0.6629
37 E A -2.6731
38 G A -3.0716
39 K A -3.7777
40 E A -3.6443
41 A A -2.8904
42 E A -3.9152
43 E A -3.4251
44 Y A -1.8374
45 A A -2.2768
46 K A -3.2988
47 R A -3.3037
48 N A -2.4668
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 -1.2703 3.8196 View CSV PDB
4.5 -1.4608 3.7779 View CSV PDB
5.0 -1.7035 3.726 View CSV PDB
5.5 -1.9312 3.6866 View CSV PDB
6.0 -2.0663 3.6943 View CSV PDB
6.5 -2.0494 3.7829 View CSV PDB
7.0 -1.8803 3.9514 View CSV PDB
7.5 -1.6149 4.1681 View CSV PDB
8.0 -1.3084 4.4052 View CSV PDB
8.5 -0.9895 4.649 View CSV PDB
9.0 -0.6715 4.8936 View CSV PDB