Project name: 3a98c7bc8ec57a

Status: done

Started: 2025-11-07 07:31:09
Chain sequence(s) B: SEKKKELEKKLKELEKKLKEAEKKKKEAQYGLWTDENEKIEKEMEPVIEEEKKKIEEIKKEL
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.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3a98c7bc8ec57a/tmp/folded.pdb                 (00:03:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:52)
Show buried residues
Minimal score value
-4.9578
Maximal score value
1.3793
Average score
-3.1445
Total score value
-194.9578
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 -2.4622
2 E B -3.9657
3 K B -4.4195
4 K B -4.4027
5 K B -4.9048
6 E B -4.9578
7 L B 0.0000
8 E B -4.5143
9 K B -4.7671
10 K B -4.3878
11 L B -4.2183
12 K B -4.4385
13 E B -4.5629
14 L B 0.0000
15 E B -4.1527
16 K B -4.5509
17 K B -4.2212
18 L B -4.1872
19 K B -4.4337
20 E B -4.2594
21 A B 0.0000
22 E B -3.9299
23 K B -4.5540
24 K B -4.0844
25 K B -4.1333
26 K B -3.2556
27 E B -3.0741
28 A B 0.0000
29 Q B -1.2608
30 Y B 0.3547
31 G B 0.2711
32 L B 1.3793
33 W B 1.1179
34 T B -0.9253
35 D B -2.8998
36 E B -3.2105
37 N B -3.0107
38 E B -3.1696
39 K B -4.1856
40 I B -3.8200
41 E B -4.0176
42 K B -3.8942
43 E B -3.7208
44 M B -3.3930
45 E B -3.2773
46 P B -2.6355
47 V B -2.2596
48 I B -3.2032
49 E B -3.8332
50 E B -3.9054
51 E B -3.7358
52 K B -4.3148
53 K B -4.6314
54 K B -4.2454
55 I B 0.0000
56 E B -4.4988
57 E B -4.6502
58 I B 0.0000
59 K B -3.9009
60 K B -3.9707
61 E B -3.7860
62 L B -2.8867
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 -3.8106 4.3256 View CSV PDB
4.5 -4.0703 4.1862 View CSV PDB
5.0 -4.4086 4.0152 View CSV PDB
5.5 -4.7356 3.8327 View CSV PDB
6.0 -4.9396 3.6551 View CSV PDB
6.5 -4.9295 3.4975 View CSV PDB
7.0 -4.6981 3.3677 View CSV PDB
7.5 -4.3184 3.2601 View CSV PDB
8.0 -3.8686 3.167 View CSV PDB
8.5 -3.3916 3.0888 View CSV PDB
9.0 -2.9058 3.0332 View CSV PDB