Project name: 660585e4fefbdb9

Status: done

Started: 2025-02-22 08:39:02
Chain sequence(s) A: DEAQFKECYDTCHKECSDKGNGFTFCEMKCDTDCSVKDVKEKLENYKPKN
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]                                                (00:00:00)
[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 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                                          (00:01:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/660585e4fefbdb9/tmp/folded.pdb                (00:01:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)
Show buried residues
Minimal score value
-3.8965
Maximal score value
1.5567
Average score
-1.9798
Total score value
-98.9905
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 D A -3.3702
2 E A -3.4976
3 A A -2.6371
4 Q A -3.1755
5 F A -3.0762
6 K A -3.7497
7 E A -3.4394
8 C A -2.6912
9 Y A -3.0010
10 D A -3.5339
11 T A -2.4217
12 C A -2.8125
13 H A -2.6796
14 K A -3.6492
15 E A -3.6546
16 C A 0.0000
17 S A -2.6083
18 D A -3.8965
19 K A -3.6469
20 G A -2.2196
21 N A -1.3917
22 G A 0.0653
23 F A 1.5567
24 T A 0.9366
25 F A 1.0213
26 C A 0.0000
27 E A -0.5440
28 M A -0.1701
29 K A -1.4046
30 C A 0.0000
31 D A -2.4668
32 T A -1.6719
33 D A -2.1014
34 C A 0.0000
35 S A -0.9155
36 V A -0.3267
37 K A -2.3620
38 D A -2.3577
39 V A -0.8354
40 K A -2.4199
41 E A -3.4192
42 K A -3.0046
43 L A -1.4926
44 E A -2.8815
45 N A -2.5828
46 Y A -1.3251
47 K A -2.3693
48 P A -1.7677
49 K A -2.6435
50 N A -2.3557
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 -1.5753 4.4475 View CSV PDB
4.5 -1.79 4.4201 View CSV PDB
5.0 -2.0539 4.3816 View CSV PDB
5.5 -2.3135 4.3411 View CSV PDB
6.0 -2.5093 4.307 View CSV PDB
6.5 -2.6009 4.2884 View CSV PDB
7.0 -2.5885 4.2915 View CSV PDB
7.5 -2.5014 4.3129 View CSV PDB
8.0 -2.3698 4.3438 View CSV PDB
8.5 -2.2056 4.3782 View CSV PDB
9.0 -2.0043 4.4138 View CSV PDB