Project name: 669dd53cc7ff1b1

Status: done

Started: 2025-11-07 08:41:47
Chain sequence(s) B: EPKELPPEAKKIYEKIEDLWEKYMMSDDDSPEAEKKYKEEIEKLRKELKEVLEKE
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)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:05:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/669dd53cc7ff1b1/tmp/folded.pdb                (00:05:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:46)
Show buried residues
Minimal score value
-5.2757
Maximal score value
0.0
Average score
-3.1105
Total score value
-171.0749
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 E B -2.6716
2 P B -2.2767
3 K B -3.2059
4 E B -2.7099
5 L B -1.5645
6 P B -1.9783
7 P B -2.0373
8 E B -2.5693
9 A B 0.0000
10 K B -3.2519
11 K B -3.6242
12 I B 0.0000
13 Y B -2.8582
14 E B -4.1573
15 K B -4.3455
16 I B -3.5985
17 E B -3.9246
18 D B -4.1262
19 L B -3.0862
20 W B -2.0740
21 E B -2.7322
22 K B -2.4586
23 Y B -2.1251
24 M B -0.3238
25 M B -0.2376
26 S B -1.6880
27 D B -2.8719
28 D B -3.5211
29 D B -3.4116
30 S B -2.8994
31 P B -2.9419
32 E B -3.8976
33 A B -3.7003
34 E B -3.9994
35 K B -4.6768
36 K B -4.3626
37 Y B -3.6104
38 K B -4.1150
39 E B -5.0535
40 E B -4.2452
41 I B 0.0000
42 E B -4.7785
43 K B -4.8396
44 L B -4.6985
45 R B -5.2757
46 K B -5.2519
47 E B -4.7497
48 L B 0.0000
49 K B -4.6139
50 E B -5.0004
51 V B 0.0000
52 L B -3.2545
53 E B -4.0410
54 K B -4.0682
55 E B -3.5709
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 -2.8677 0.9007 View CSV PDB
4.5 -3.177 0.6674 View CSV PDB
5.0 -3.5866 0.3623 View CSV PDB
5.5 -4.0114 0.0243 View CSV PDB
6.0 -4.3506 0.0 View CSV PDB
6.5 -4.5233 0.0 View CSV PDB
7.0 -4.5068 0.0 View CSV PDB
7.5 -4.3475 0.0 View CSV PDB
8.0 -4.1108 0.0 View CSV PDB
8.5 -3.8331 0.0 View CSV PDB
9.0 -3.526 0.037 View CSV PDB