Project name: bafccf969116a0b

Status: done

Started: 2025-12-26 14:24:30
Chain sequence(s) A: HMSIEDYPDLTENDKKVLQSVRDRVQASMREIKEDTGLSLYFVRKSIQYLIERELLMASGKGRATIYHRK
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bafccf969116a0b/tmp/folded.pdb                (00:03:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:31)
Show buried residues
Minimal score value
-3.4509
Maximal score value
1.0445
Average score
-1.3845
Total score value
-96.9132
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 -0.6684
2 M A -0.1876
3 S A -1.0091
4 I A -1.7301
5 E A -2.8724
6 D A -2.6747
7 Y A -1.8656
8 P A -2.1803
9 D A -2.5454
10 L A 0.0000
11 T A -1.7886
12 E A -2.8716
13 N A -1.8793
14 D A 0.0000
15 K A -2.3344
16 K A -2.6645
17 V A 0.0000
18 L A 0.0000
19 Q A -1.8523
20 S A 0.0000
21 V A 0.0000
22 R A -1.8278
23 D A -2.4622
24 R A -1.9560
25 V A -0.2845
26 Q A -1.2415
27 A A 0.0000
28 S A -1.5507
29 M A -1.7497
30 R A -3.0253
31 E A -2.9718
32 I A 0.0000
33 K A -2.7910
34 E A -3.4509
35 D A -3.2945
36 T A 0.0000
37 G A -1.6072
38 L A -0.5944
39 S A 0.1952
40 L A 0.2517
41 Y A 1.0445
42 F A 0.4361
43 V A 0.0000
44 R A -1.9930
45 K A -2.0719
46 S A 0.0000
47 I A 0.0000
48 Q A -2.5050
49 Y A -1.7487
50 L A 0.0000
51 I A -1.8342
52 E A -2.7290
53 R A -2.5771
54 E A -3.1283
55 L A -1.7885
56 L A 0.0000
57 M A -1.2081
58 A A -0.6356
59 S A -0.7134
60 G A -1.6134
61 K A -2.5683
62 G A -2.2352
63 R A -2.6793
64 A A -1.6027
65 T A -1.3276
66 I A -0.8172
67 Y A 0.0000
68 H A -1.0255
69 R A -1.7588
70 K A -2.3481
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 -1.4777 1.5381 View CSV PDB
4.5 -1.5887 1.1563 View CSV PDB
5.0 -1.7303 0.7033 View CSV PDB
5.5 -1.8763 0.3638 View CSV PDB
6.0 -1.9969 0.4198 View CSV PDB
6.5 -2.0732 0.519 View CSV PDB
7.0 -2.1041 0.6677 View CSV PDB
7.5 -2.1001 0.8647 View CSV PDB
8.0 -2.0741 1.0695 View CSV PDB
8.5 -2.0326 1.2763 View CSV PDB
9.0 -1.9754 1.4813 View CSV PDB