Project name: b08320c5b6e921b

Status: done

Started: 2025-11-07 07:48:35
Chain sequence(s) B: KKKIKLPKELKEYEEIYNKNKSELDMIEVDGYLTYDYEKDKKAKEAKKKIEKILAEMKKKGI
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b08320c5b6e921b/tmp/folded.pdb                (00:03:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:22)
Show buried residues
Minimal score value
-4.5242
Maximal score value
1.9323
Average score
-2.0359
Total score value
-126.2255
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 K B -2.7949
2 K B -3.0499
3 K B -2.5718
4 I B -0.6816
5 K B -1.4582
6 L B -0.8629
7 P B -1.8229
8 K B -3.3714
9 E B -3.5484
10 L B 0.0000
11 K B -3.5181
12 E B -3.4482
13 Y B -3.5576
14 E B -3.5425
15 E B -3.4772
16 I B -2.8017
17 Y B -3.6635
18 N B -3.4254
19 K B -3.5890
20 N B 0.0000
21 K B -3.3994
22 S B -2.7699
23 E B -3.2863
24 L B -2.1141
25 D B -1.6794
26 M B 0.8916
27 I B 0.8070
28 E B -0.3339
29 V B 0.1661
30 D B -1.3220
31 G B -0.4971
32 Y B 1.2303
33 L B 1.9323
34 T B 1.4402
35 Y B 1.4213
36 D B 0.0000
37 Y B -0.1571
38 E B -2.0427
39 K B -2.9301
40 D B -2.7180
41 K B -3.7134
42 K B -3.6093
43 A B 0.0000
44 K B -4.2644
45 E B -4.2950
46 A B 0.0000
47 K B -4.3125
48 K B -4.5242
49 K B -4.0038
50 I B 0.0000
51 E B -3.7233
52 K B -3.6613
53 I B -2.5186
54 L B -1.8004
55 A B -2.9496
56 E B -3.6926
57 M B 0.0000
58 K B -3.1820
59 K B -3.7599
60 K B -3.2653
61 G B -1.9070
62 I B -0.4965
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 -2.6757 3.2833 View CSV PDB
4.5 -2.8431 3.1296 View CSV PDB
5.0 -3.0633 2.9156 View CSV PDB
5.5 -3.2728 2.6748 View CSV PDB
6.0 -3.3878 2.4387 View CSV PDB
6.5 -3.3435 2.2371 View CSV PDB
7.0 -3.1402 2.09 View CSV PDB
7.5 -2.831 1.9889 View CSV PDB
8.0 -2.4703 1.9124 View CSV PDB
8.5 -2.0879 1.848 View CSV PDB
9.0 -1.6951 1.7939 View CSV PDB