Project name: 8cc4ae9d062bcab

Status: done

Started: 2025-11-07 07:30:52
Chain sequence(s) B: SAMEEEIKKLEEELAKLRKEFYDHMIENPDDWETMDKMEAEIREVEAKIAELKA
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)                                                   (00:00:01)
[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.         (00:00:01)
[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                                          (00:01:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8cc4ae9d062bcab/tmp/folded.pdb                (00:01:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:43)
Show buried residues
Minimal score value
-4.959
Maximal score value
0.3422
Average score
-2.4484
Total score value
-132.2134
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 S B -1.0407
2 A B -1.1322
3 M B -2.0446
4 E B -3.4513
5 E B -4.1352
6 E B -3.7741
7 I B 0.0000
8 K B -4.9582
9 K B -4.9590
10 L B 0.0000
11 E B -4.8045
12 E B -4.5901
13 E B -4.6621
14 L B 0.0000
15 A B -3.4291
16 K B -4.3242
17 L B -3.7736
18 R B -4.0756
19 K B -4.1718
20 E B -3.5122
21 F B -2.1658
22 Y B -0.7488
23 D B -2.2400
24 H B -1.5879
25 M B -0.2920
26 I B 0.3422
27 E B -1.6341
28 N B -1.5263
29 P B -1.1589
30 D B -2.1873
31 D B -2.0069
32 W B -1.2806
33 E B -2.6426
34 T B -2.1951
35 M B 0.0000
36 D B -3.2498
37 K B -3.2153
38 M B 0.0000
39 E B -2.9975
40 A B -2.9872
41 E B -3.3164
42 I B -3.4376
43 R B -3.9851
44 E B -3.8667
45 V B 0.0000
46 E B -3.9945
47 A B -3.0707
48 K B -3.4686
49 I B 0.0000
50 A B -2.0987
51 E B -2.7084
52 L B -1.9185
53 K B -2.3463
54 A B -1.3895
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 -1.893 3.2925 View CSV PDB
4.5 -2.1726 3.0248 View CSV PDB
5.0 -2.5471 2.6609 View CSV PDB
5.5 -2.9471 2.2387 View CSV PDB
6.0 -3.2936 1.7992 View CSV PDB
6.5 -3.5188 1.3799 View CSV PDB
7.0 -3.598 1.0219 View CSV PDB
7.5 -3.564 0.7432 View CSV PDB
8.0 -3.4686 0.5262 View CSV PDB
8.5 -3.3408 0.3555 View CSV PDB
9.0 -3.188 0.2355 View CSV PDB