Project name: 414d7e0a248d25c [mutate: AT5A]

Status: done

Started: 2025-12-31 01:47:10
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 AT5A
Energy difference between WT (input) and mutated protein (by FoldX) 0.516576 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.         (00:00:02)
[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                                                       (00:00:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cbe6d6715dbd9ff/tmp/folded.pdb                (00:00:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:39)
Show buried residues
Minimal score value
-0.7676
Maximal score value
2.1685
Average score
0.731
Total score value
24.1225
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 0.8827
2 N A 0.2493
3 F A 1.9748
4 G A 1.2000
5 T A 1.2022 mutated: AT5A
6 F A 1.7392
7 S A 1.4153
8 I A 2.1685
9 N A 0.9337
10 P A 0.5231
11 A A 0.4087
12 M A 0.7520
13 M A 0.8525
14 A A 0.2424
15 A A 0.1024
16 A A -0.0234
17 Q A -0.7542
18 A A -0.3381
19 A A -0.0707
20 L A 0.3203
21 Q A -0.5467
22 S A -0.0547
23 S A 0.5928
24 W A 1.5008
25 G A 0.9376
26 M A 1.7541
27 M A 1.9320
28 G A 1.0878
29 M A 1.6207
30 L A 1.6122
31 A A 0.7337
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 2.1517 4.9023 View CSV PDB
4.5 2.1517 4.9023 View CSV PDB
5.0 2.1517 4.9023 View CSV PDB
5.5 2.1517 4.9023 View CSV PDB
6.0 2.1517 4.9023 View CSV PDB
6.5 2.1517 4.9023 View CSV PDB
7.0 2.1517 4.9023 View CSV PDB
7.5 2.1517 4.9023 View CSV PDB
8.0 2.1517 4.9023 View CSV PDB
8.5 2.1517 4.9023 View CSV PDB
9.0 2.1517 4.9023 View CSV PDB