Project name: 9eafd302ee91ce3

Status: done

Started: 2025-10-02 14:17:01
Chain sequence(s) A: FTKEDAKKIAKKMKEKGYGKNNKVIVFKGPKGSGKTKLKKETKKAYKKVKKK
input PDB
Selected Chain(s) A
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 A 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                                          (00:04:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9eafd302ee91ce3/tmp/folded.pdb                (00:04:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:21)
Show buried residues
Minimal score value
-4.6305
Maximal score value
1.9333
Average score
-2.3726
Total score value
-123.3749
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 F A 0.2070
2 T A -1.5261
3 K A -3.1807
4 E A -3.4561
5 D A -2.4614
6 A A 0.0000
7 K A -3.8896
8 K A -3.2856
9 I A -2.4875
10 A A 0.0000
11 K A -3.7343
12 K A -3.4407
13 M A -2.5244
14 K A -3.5779
15 E A -3.8735
16 K A -3.6146
17 G A -2.6081
18 Y A -1.8198
19 G A -1.9150
20 K A -3.2054
21 N A -2.8956
22 N A -2.5844
23 K A -1.8620
24 V A 1.2125
25 I A 1.9126
26 V A 1.9333
27 F A 0.0396
28 K A -1.6643
29 G A -1.8021
30 P A -1.9155
31 K A -2.5177
32 G A -1.8332
33 S A -1.5554
34 G A -1.4578
35 K A -2.0304
36 T A -2.1687
37 K A -3.0075
38 L A -2.3804
39 K A -2.6778
40 K A -3.9477
41 E A -3.8239
42 T A 0.0000
43 K A -4.1557
44 K A -4.1256
45 A A 0.0000
46 Y A -4.1372
47 K A -4.4199
48 K A -4.6305
49 V A -4.1362
50 K A -4.5363
51 K A -4.2016
52 K A -3.6118
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 -4.0129 1.4985 View CSV PDB
4.5 -4.0489 1.5007 View CSV PDB
5.0 -4.0785 1.5074 View CSV PDB
5.5 -4.0554 1.5265 View CSV PDB
6.0 -3.911 1.5726 View CSV PDB
6.5 -3.5984 1.6582 View CSV PDB
7.0 -3.1391 1.7783 View CSV PDB
7.5 -2.5922 1.917 View CSV PDB
8.0 -2.0059 2.063 View CSV PDB
8.5 -1.4053 2.2111 View CSV PDB
9.0 -0.8038 2.3585 View CSV PDB