Project name: 4aa09c89833fd4d [mutate: VT36A, IT39A, VT35A, VT20A]

Status: done

Started: 2026-08-16 19:59:46
Chain sequence(s) A: MNSDSECPLSHDGYCLHDGVCMYIEALDKYACNCVVGYIGERCQYRDLKWWELR
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 VT20A,IT39A,VT36A,VT35A
Energy difference between WT (input) and mutated protein (by FoldX) 0.0938742 kcal/mol
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       FoldX:    Building mutant model                                                       (00:00:48)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/34ff53013ea3235/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:47)
Show buried residues
Minimal score value
-2.6698
Maximal score value
0.4072
Average score
-1.0018
Total score value
-54.0947
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 0.1159
2 N A -1.6581
3 S A -1.6523
4 D A -2.6698
5 S A -2.0371
6 E A -2.0745
7 C A -0.8917
8 P A -0.1480
9 L A 0.4072
10 S A -0.2161
11 H A -0.8753
12 D A -1.5293
13 G A -1.3868
14 Y A -0.7888
15 C A -1.3625
16 L A -0.9526
17 H A -1.2639
18 D A -2.0478
19 G A -1.3417
20 T A -1.3325 mutated: VT20A
21 C A -0.8929
22 M A -0.8632
23 Y A -0.8628
24 I A -0.7250
25 E A -1.8606
26 A A -0.6242
27 L A -0.0422
28 D A -2.0168
29 K A -1.4495
30 Y A -0.7370
31 A A -0.5040
32 C A -0.9473
33 N A -1.5399
34 C A -1.1721
35 T A -0.6652 mutated: VT35A
36 T A -0.5063 mutated: VT36A
37 G A 0.0000
38 Y A -0.5960
39 T A -0.7039 mutated: IT39A
40 G A -1.3033
41 E A -2.1076
42 R A -1.5567
43 C A 0.0000
44 Q A -0.6260
45 Y A 0.1192
46 R A -0.9179
47 D A -0.9058
48 L A 0.0533
49 K A -1.5299
50 W A -0.5647
51 W A -0.8437
52 E A -1.6299
53 L A -0.1931
54 R A -1.6740
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 -0.3379 1.5574 View CSV PDB
4.5 -0.5033 1.3696 View CSV PDB
5.0 -0.7111 1.0909 View CSV PDB
5.5 -0.9319 0.8213 View CSV PDB
6.0 -1.1387 0.6358 View CSV PDB
6.5 -1.3088 0.4539 View CSV PDB
7.0 -1.4325 0.2822 View CSV PDB
7.5 -1.5194 0.1726 View CSV PDB
8.0 -1.5826 0.12 View CSV PDB
8.5 -1.6243 0.0802 View CSV PDB
9.0 -1.6398 0.0798 View CSV PDB