Project name: d9b37371d3fdbd7

Status: done

Started: 2025-11-07 08:31:59
Chain sequence(s) B: MFTVEDYLKLSKEEQKKLKEELVEKYYVGDPDSWSEEEIAVYNEIMALEN
input PDB
Selected Chain(s) B
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
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 B 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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d9b37371d3fdbd7/tmp/folded.pdb                (00:02:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:35)
Show buried residues
Minimal score value
-4.839
Maximal score value
0.9544
Average score
-1.9192
Total score value
-95.9576
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 B 0.9544
2 F B 0.5575
3 T B -0.4814
4 V B -1.1360
5 E B -2.0458
6 D B -1.2892
7 Y B 0.0000
8 L B -0.6244
9 K B -1.9735
10 L B -1.7445
11 S B -2.3854
12 K B -3.7030
13 E B -4.2230
14 E B -3.6905
15 Q B -3.6128
16 K B -4.8390
17 K B -4.7398
18 L B -3.1847
19 K B -3.6779
20 E B -4.3384
21 E B -4.0423
22 L B -2.3571
23 V B -1.2476
24 E B -2.4698
25 K B -2.5796
26 Y B -0.9649
27 Y B 0.9338
28 V B 0.6606
29 G B -1.4041
30 D B -2.5413
31 P B -1.6992
32 D B -2.5921
33 S B -2.2175
34 W B -1.9991
35 S B -2.0075
36 E B -2.7787
37 E B -2.6258
38 E B -1.9208
39 I B -1.5174
40 A B -1.7889
41 V B -1.4815
42 Y B 0.0000
43 N B -1.6908
44 E B -2.3533
45 I B 0.0000
46 M B -1.0262
47 A B -1.2709
48 L B -0.7505
49 E B -2.1679
50 N B -1.8798
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 -1.3916 2.0725 View CSV PDB
4.5 -1.6515 1.9384 View CSV PDB
5.0 -1.9927 1.7804 View CSV PDB
5.5 -2.348 1.6647 View CSV PDB
6.0 -2.6419 1.5575 View CSV PDB
6.5 -2.8134 1.4741 View CSV PDB
7.0 -2.8452 1.421 View CSV PDB
7.5 -2.7733 1.3901 View CSV PDB
8.0 -2.6479 1.3704 View CSV PDB
8.5 -2.4974 1.3565 View CSV PDB
9.0 -2.3306 1.3474 View CSV PDB