Project name: db8cd1d47c532e4

Status: done

Started: 2025-12-26 14:13:09
Chain sequence(s) A: HMKAPQLLQTKTGSFTYTTKPNTSGTGGAQIFEIKDSQGRTIANLTGANDFRNWMVQNEATAYDPS
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                                          (00:02:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/db8cd1d47c532e4/tmp/folded.pdb                (00:02:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:34)
Show buried residues
Minimal score value
-2.9982
Maximal score value
0.3142
Average score
-1.183
Total score value
-78.0784
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 -1.2296
2 M A -0.8365
3 K A -1.7895
4 A A -0.8041
5 P A -0.7255
6 Q A -0.5329
7 L A -0.0326
8 L A 0.0000
9 Q A -1.4985
10 T A -1.9954
11 K A -2.5525
12 T A -1.4662
13 G A -1.1468
14 S A -0.9810
15 F A -0.5350
16 T A -0.3367
17 Y A -0.3721
18 T A 0.0000
19 T A -1.2299
20 K A -1.4880
21 P A -1.2470
22 N A -1.1863
23 T A -0.8442
24 S A -0.7035
25 G A -0.8818
26 T A -0.7157
27 G A -1.0490
28 G A -1.1556
29 A A -1.0724
30 Q A -1.3803
31 I A -1.1752
32 F A 0.0000
33 E A -1.0551
34 I A 0.0000
35 K A -1.2442
36 D A -1.2221
37 S A -1.4310
38 Q A -2.1686
39 G A -1.9167
40 R A -2.3115
41 T A -1.0517
42 I A 0.3142
43 A A -0.3073
44 N A -1.2337
45 L A -1.5671
46 T A -1.2705
47 G A -1.6221
48 A A -1.8407
49 N A -2.9069
50 D A -2.9542
51 F A 0.0000
52 R A -2.9982
53 N A -2.8330
54 W A -1.7892
55 M A -1.5057
56 V A -0.5435
57 Q A -1.6215
58 N A -2.1019
59 E A -2.4222
60 A A -1.6024
61 T A -0.6650
62 A A -0.0717
63 Y A -0.0557
64 D A -1.4476
65 P A -0.8751
66 S A -0.7927
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 -0.7637 1.713 View CSV PDB
4.5 -0.8248 1.5423 View CSV PDB
5.0 -0.8925 1.3778 View CSV PDB
5.5 -0.9528 1.3057 View CSV PDB
6.0 -0.9929 1.2975 View CSV PDB
6.5 -1.0058 1.33 View CSV PDB
7.0 -0.9961 1.3952 View CSV PDB
7.5 -0.9746 1.4775 View CSV PDB
8.0 -0.947 1.5679 View CSV PDB
8.5 -0.9136 1.6655 View CSV PDB
9.0 -0.8717 1.7731 View CSV PDB