Project name: 8bee63172b30635

Status: done

Started: 2025-11-07 08:31:20
Chain sequence(s) B: MKVDILKLSPKEAYEYVKKNNPKLYKKIEDEQWDKLYDTWEPFTRKDYEEAVIKYIEENKEKIKKEVEK
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.         (00:00:03)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8bee63172b30635/tmp/folded.pdb                (00:06:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:37)
Show buried residues
Minimal score value
-4.3946
Maximal score value
0.4327
Average score
-2.142
Total score value
-147.7987
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 0.4327
2 K B -0.8733
3 V B -0.1043
4 D B -0.5574
5 I B 0.0000
6 L B -0.9668
7 K B -1.5496
8 L B -1.5458
9 S B -1.7836
10 P B -2.8317
11 K B -3.4971
12 E B -3.2586
13 A B 0.0000
14 Y B -2.7386
15 E B -3.1175
16 Y B -2.2515
17 V B 0.0000
18 K B -3.0467
19 K B -3.2814
20 N B -2.9840
21 N B -3.0579
22 P B -2.9517
23 K B -3.2952
24 L B 0.0000
25 Y B 0.0000
26 K B -4.1358
27 K B -4.0906
28 I B 0.0000
29 E B -3.5965
30 D B -4.3946
31 E B -4.2447
32 Q B 0.0000
33 W B -2.4648
34 D B -3.5833
35 K B -3.2066
36 L B -1.6559
37 Y B -0.8298
38 D B -2.0864
39 T B -1.0702
40 W B -0.0833
41 E B -1.2209
42 P B -0.4575
43 F B -0.4595
44 T B -1.6612
45 R B -3.2945
46 K B -3.6113
47 D B -2.7316
48 Y B -2.6220
49 E B -3.4666
50 E B -3.4245
51 A B 0.0000
52 V B 0.0000
53 I B 0.0000
54 K B -3.2301
55 Y B -1.9551
56 I B 0.0000
57 E B -3.1939
58 E B -3.3548
59 N B -2.7865
60 K B -3.1841
61 E B -3.6398
62 K B -3.4522
63 I B 0.0000
64 K B -3.3395
65 K B -4.1270
66 E B -3.4581
67 V B -3.4806
68 E B -3.6792
69 K B -3.2657
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 -2.2438 3.6873 View CSV PDB
4.5 -2.4346 3.4676 View CSV PDB
5.0 -2.6796 3.1656 View CSV PDB
5.5 -2.9255 2.8261 View CSV PDB
6.0 -3.1048 2.4934 View CSV PDB
6.5 -3.1568 2.21 View CSV PDB
7.0 -3.0729 2.0052 View CSV PDB
7.5 -2.8974 1.8695 View CSV PDB
8.0 -2.6769 1.7927 View CSV PDB
8.5 -2.4339 1.7724 View CSV PDB
9.0 -2.1733 1.7612 View CSV PDB