Project name: 1edaef659e5846b

Status: done

Started: 2025-11-08 03:23:20
Chain sequence(s) B: AKSKEEQLKELVELYKKVKNYKELGLDEDERMELEDRMWELQDELGILESEVPALTK
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]                                                (00:00:01)
[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 B 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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1edaef659e5846b/tmp/folded.pdb                (00:02:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:09)
Show buried residues
Minimal score value
-4.2402
Maximal score value
0.3208
Average score
-2.2538
Total score value
-128.4649
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 B -1.0291
2 K B -2.6754
3 S B -2.6652
4 K B -3.8158
5 E B -3.8767
6 E B -3.5513
7 Q B -3.2065
8 L B -2.2546
9 K B -3.1878
10 E B -2.5749
11 L B 0.0000
12 V B -1.8807
13 E B -2.8856
14 L B -2.4577
15 Y B -2.0183
16 K B -2.7398
17 K B -3.0718
18 V B 0.0000
19 K B -2.8282
20 N B -2.9000
21 Y B -2.9023
22 K B -3.3789
23 E B -2.6815
24 L B -1.0797
25 G B -1.4642
26 L B -2.3939
27 D B -3.4166
28 E B -4.1027
29 D B -4.0843
30 E B -3.9672
31 R B -4.2402
32 M B -2.9682
33 E B -3.9125
34 L B -3.0699
35 E B -3.3217
36 D B -3.8930
37 R B -3.6891
38 M B 0.0000
39 W B -2.4756
40 E B -3.7273
41 L B -2.4852
42 Q B 0.0000
43 D B -2.9217
44 E B -3.2336
45 L B -1.6778
46 G B -1.5347
47 I B -0.3148
48 L B 0.3208
49 E B -0.4494
50 S B -0.7257
51 E B -1.0657
52 V B 0.0000
53 P B -0.6895
54 A B -0.6832
55 L B -0.3272
56 T B -0.7509
57 K B -1.5381
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 -1.9421 1.5751 View CSV PDB
4.5 -2.1699 1.4172 View CSV PDB
5.0 -2.4813 1.1848 View CSV PDB
5.5 -2.815 0.9112 View CSV PDB
6.0 -3.0975 0.6335 View CSV PDB
6.5 -3.2729 0.3861 View CSV PDB
7.0 -3.3264 0.1954 View CSV PDB
7.5 -3.2858 0.0616 View CSV PDB
8.0 -3.1928 0.255 View CSV PDB
8.5 -3.0731 0.4861 View CSV PDB
9.0 -2.9336 0.7176 View CSV PDB