Project name: 8a1faf4dec465b7 [mutate: MA1A]

Status: done

Started: 2026-02-15 21:31:13
Chain sequence(s) A: MTYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE
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 MA1A
Energy difference between WT (input) and mutated protein (by FoldX) 0.105228 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                                                       (00:00:48)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c4457ae2d53b2d1/tmp/folded.pdb                (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)
Show buried residues
Minimal score value
-3.7553
Maximal score value
0.9288
Average score
-1.5064
Total score value
-84.3587
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 A A -0.4143 mutated: MA1A
2 T A -1.1365
3 Y A 0.0000
4 K A -1.9176
5 L A 0.0000
6 I A -1.1065
7 L A 0.0000
8 N A -1.8668
9 G A -2.5367
10 K A -2.4400
11 T A -1.2563
12 L A -1.3001
13 K A -2.3543
14 G A -1.6756
15 E A -2.3463
16 T A -1.0695
17 T A -1.3594
18 T A 0.0000
19 E A -1.6320
20 A A 0.0000
21 V A 0.9288
22 D A -0.4623
23 A A -0.8940
24 A A -0.7260
25 T A -1.0466
26 A A 0.0000
27 E A -2.3083
28 K A -2.5007
29 V A -1.4099
30 F A 0.0000
31 K A -2.7987
32 Q A -2.4309
33 Y A -1.3077
34 A A 0.0000
35 N A -3.3387
36 D A -3.1494
37 N A -3.1131
38 G A -2.7784
39 V A 0.0000
40 D A -3.7553
41 G A -3.0197
42 E A -2.8716
43 W A -1.6064
44 T A -0.6899
45 Y A -1.0591
46 D A -2.1923
47 D A -2.7139
48 A A -1.5652
49 T A -1.7059
50 K A -2.7138
51 T A -1.9796
52 F A 0.0000
53 T A -0.7618
54 V A 0.0000
55 T A -2.4383
56 E A -3.5381
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 -0.967 1.6142 View CSV PDB
4.5 -1.1164 1.4428 View CSV PDB
5.0 -1.2956 1.2432 View CSV PDB
5.5 -1.4743 1.0335 View CSV PDB
6.0 -1.6204 0.8299 View CSV PDB
6.5 -1.7079 0.6479 View CSV PDB
7.0 -1.7315 0.497 View CSV PDB
7.5 -1.7094 0.3735 View CSV PDB
8.0 -1.6604 0.2736 View CSV PDB
8.5 -1.5892 0.2031 View CSV PDB
9.0 -1.4934 0.165 View CSV PDB