Project name: a3f6f70eec25d3c

Status: done

Started: 2025-11-07 08:56:53
Chain sequence(s) B: ELEKLKKEYYEYRDKAFVYENEYEINGKWTPEQKEEYEKYKKKAEELKKKIEELE
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                                          (00:02:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a3f6f70eec25d3c/tmp/folded.pdb                (00:02:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:17)
Show buried residues
Minimal score value
-4.6234
Maximal score value
0.8659
Average score
-2.4922
Total score value
-137.0709
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 -2.8383
2 L B -2.7323
3 E B -3.9016
4 K B -3.9766
5 L B -2.5992
6 K B -3.0950
7 K B -3.4875
8 E B -2.8848
9 Y B -2.7418
10 Y B -1.2675
11 E B -2.7077
12 Y B -2.1733
13 R B -2.0380
14 D B -1.8306
15 K B -1.3687
16 A B 0.0000
17 F B 0.8659
18 V B 0.3150
19 Y B -0.8338
20 E B -1.3394
21 N B -0.9860
22 E B -1.8084
23 Y B -1.9942
24 E B -2.2681
25 I B -0.6069
26 N B -1.9927
27 G B -2.0922
28 K B -2.7718
29 W B -2.7078
30 T B -1.9179
31 P B -2.4684
32 E B -3.4306
33 Q B -3.6226
34 K B -4.1736
35 E B -4.5635
36 E B -3.9224
37 Y B 0.0000
38 E B -4.0865
39 K B -4.1475
40 Y B -3.0314
41 K B -3.5724
42 K B -4.2148
43 K B -3.5797
44 A B 0.0000
45 E B -3.8912
46 E B -4.2082
47 L B 0.0000
48 K B -3.8832
49 K B -4.6234
50 K B -4.0669
51 I B 0.0000
52 E B -4.0468
53 E B -3.5137
54 L B -1.4904
55 E B -2.7525
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 -2.3435 3.3867 View CSV PDB
4.5 -2.6123 3.1908 View CSV PDB
5.0 -2.9692 2.9439 View CSV PDB
5.5 -3.3349 2.6826 View CSV PDB
6.0 -3.6117 2.4437 View CSV PDB
6.5 -3.7191 2.2586 View CSV PDB
7.0 -3.6427 2.1372 View CSV PDB
7.5 -3.4353 2.0638 View CSV PDB
8.0 -3.1618 2.0188 View CSV PDB
8.5 -2.8608 1.9965 View CSV PDB
9.0 -2.5482 2.0057 View CSV PDB