Project name: f8573d6324c790d

Status: done

Started: 2025-03-04 12:44:51
Chain sequence(s) A: VDNKFNKEHIFAMIEIYALPNLNFVQTDAFIHSLKDDPSQSANLLAEAKKLNDAQAPK
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                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f8573d6324c790d/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)
Show buried residues
Minimal score value
-3.3939
Maximal score value
3.1616
Average score
-0.8562
Total score value
-49.6591
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 V A -0.0545
2 D A -2.3823
3 N A -2.9050
4 K A -2.5770
5 F A -1.5568
6 N A -2.2692
7 K A -1.6962
8 E A -0.8581
9 H A -0.0657
10 I A 2.1917
11 F A 2.7696
12 A A 0.0000
13 M A 2.0223
14 I A 3.1616
15 E A 1.1982
16 I A 0.0000
17 Y A 2.0337
18 A A 0.9158
19 L A -0.0753
20 P A -0.4750
21 N A -0.9271
22 L A -0.2713
23 N A -0.0950
24 F A 1.8866
25 V A 1.7331
26 Q A 0.3026
27 T A 0.2787
28 D A -0.5946
29 A A -0.4663
30 F A 0.0000
31 I A 0.0000
32 H A -2.5468
33 S A -2.2208
34 L A 0.0000
35 K A -3.2882
36 D A -3.3939
37 D A -2.5887
38 P A -1.9511
39 S A -1.4346
40 Q A -1.7486
41 S A 0.0000
42 A A -0.7782
43 N A -1.9205
44 L A -1.5641
45 L A -0.9892
46 A A -1.9312
47 E A -2.9707
48 A A 0.0000
49 K A -3.0855
50 K A -3.2933
51 L A -1.9321
52 N A -2.3789
53 D A -2.9221
54 A A -1.5303
55 Q A -1.7320
56 A A -1.3422
57 P A -1.4680
58 K A -1.8726
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 -0.0061 5.6601 View CSV PDB
4.5 -0.1132 5.5972 View CSV PDB
5.0 -0.2384 5.5211 View CSV PDB
5.5 -0.3541 5.4517 View CSV PDB
6.0 -0.4355 5.4082 View CSV PDB
6.5 -0.4719 5.406 View CSV PDB
7.0 -0.4691 5.4453 View CSV PDB
7.5 -0.4409 5.5113 View CSV PDB
8.0 -0.396 5.5889 View CSV PDB
8.5 -0.3351 5.6704 View CSV PDB
9.0 -0.2564 5.7519 View CSV PDB