Project name: 5e8de4584361e5e

Status: done

Started: 2025-12-26 11:49:39
Chain sequence(s) A: HMKNNFAFRFKDLLEQNIRTHQRVQEYADMLHVSRITLNNSVKAQFGVSATHLIKQRLLEELKNELLFS
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5e8de4584361e5e/tmp/folded.pdb                (00:03:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:01)
Show buried residues
Minimal score value
-3.1681
Maximal score value
2.0049
Average score
-1.0245
Total score value
-70.6887
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 H A -1.2563
2 M A -0.6831
3 K A -2.1434
4 N A -2.1213
5 N A -1.2922
6 F A -1.0905
7 A A 0.0000
8 F A -0.4596
9 R A -1.6153
10 F A 0.0000
11 K A -2.0403
12 D A -2.9556
13 L A -1.9115
14 L A 0.0000
15 E A -3.1681
16 Q A -2.8083
17 N A -2.3046
18 I A 0.0000
19 R A -2.4905
20 T A -1.7455
21 H A -2.0554
22 Q A -2.7556
23 R A -2.8219
24 V A 0.0000
25 Q A -1.9374
26 E A -2.1203
27 Y A 0.0000
28 A A 0.0000
29 D A -2.3256
30 M A -0.9461
31 L A -1.0012
32 H A -1.5056
33 V A -0.6426
34 S A -0.6856
35 R A -1.0685
36 I A 1.0157
37 T A -0.0902
38 L A 0.0000
39 N A -0.8013
40 N A -1.0670
41 S A -1.3195
42 V A 0.0000
43 K A -2.0881
44 A A -1.3388
45 Q A -0.9926
46 F A -0.2297
47 G A -0.8749
48 V A -0.6166
49 S A -0.9184
50 A A 0.0000
51 T A -1.5073
52 H A -1.6210
53 L A -0.9085
54 I A 0.0000
55 K A -2.4934
56 Q A -1.6663
57 R A -1.8420
58 L A -1.3018
59 L A -0.3279
60 E A -1.5899
61 E A -1.5952
62 L A -0.2051
63 K A -1.0259
64 N A -0.8353
65 E A -0.6935
66 L A 1.1958
67 L A 2.0049
68 F A 1.9902
69 S A 1.0068
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 -1.3523 4.2215 View CSV PDB
4.5 -1.4255 4.1386 View CSV PDB
5.0 -1.5087 4.0184 View CSV PDB
5.5 -1.5767 3.8834 View CSV PDB
6.0 -1.6062 3.7612 View CSV PDB
6.5 -1.5882 3.6815 View CSV PDB
7.0 -1.5339 3.663 View CSV PDB
7.5 -1.462 3.6942 View CSV PDB
8.0 -1.3833 3.7505 View CSV PDB
8.5 -1.299 3.8164 View CSV PDB
9.0 -1.2061 3.8853 View CSV PDB