Project name: 97c69e8753aa55d

Status: done

Started: 2025-10-02 20:30:41
Chain sequence(s) A: GETDPNTQLLNDLGNNMAWGAALGAPGGLGSAALGAAGGALQTVGQGLIDHGPVNVPIPVLIGPSWNGSGSGYNSATSSSGSGS
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)
[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                                          (00:00:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/97c69e8753aa55d/tmp/folded.pdb                (00:00:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:03)
Show buried residues
Minimal score value
-2.6859
Maximal score value
3.4693
Average score
0.0536
Total score value
4.5009
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 G A -1.5722
2 E A -2.5697
3 T A -2.2701
4 D A -2.6859
5 P A -1.7844
6 N A -1.6819
7 T A -1.3939
8 Q A -1.5146
9 L A -0.0267
10 L A 0.2932
11 N A -1.6525
12 D A -2.0024
13 L A -0.1753
14 G A -0.7202
15 N A -1.3892
16 N A -1.1899
17 M A 0.3169
18 A A 0.3329
19 W A 1.0343
20 G A 0.4437
21 A A 0.6568
22 A A 0.9819
23 L A 1.5071
24 G A 0.3275
25 A A 0.1007
26 P A -0.3699
27 G A -0.4603
28 G A -0.0852
29 L A 1.1789
30 G A 0.4655
31 S A 0.2087
32 A A 0.4200
33 A A 0.7934
34 L A 1.3432
35 G A 0.2579
36 A A 0.2742
37 A A 0.5220
38 G A 0.3575
39 G A 0.0021
40 A A 0.7168
41 L A 1.1194
42 Q A -0.3479
43 T A 0.2617
44 V A 1.9177
45 G A 0.6698
46 Q A -0.3615
47 G A 0.2316
48 L A 1.4966
49 I A 1.1578
50 D A -1.3264
51 H A -0.8581
52 G A -0.3542
53 P A 0.4413
54 V A 1.4379
55 N A 0.5351
56 V A 2.0600
57 P A 1.6304
58 I A 2.7950
59 P A 2.4733
60 V A 3.4693
61 L A 3.4638
62 I A 2.9825
63 G A 1.3242
64 P A 0.3716
65 S A 0.0815
66 W A 0.1290
67 N A -1.1298
68 G A -1.0554
69 S A -0.8851
70 G A -0.8250
71 S A -0.6044
72 G A -0.4055
73 Y A 0.2315
74 N A -0.7740
75 S A -0.6220
76 A A -0.3299
77 T A -0.4356
78 S A -0.4108
79 S A -0.5368
80 S A -0.6359
81 G A -0.8289
82 S A -0.7761
83 G A -0.7819
84 S A -0.4858
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 1.3074 5.5999 View CSV PDB
4.5 1.2646 5.5999 View CSV PDB
5.0 1.2128 5.5999 View CSV PDB
5.5 1.158 5.5999 View CSV PDB
6.0 1.1055 5.5999 View CSV PDB
6.5 1.058 5.5999 View CSV PDB
7.0 1.0139 5.5999 View CSV PDB
7.5 0.97 5.5999 View CSV PDB
8.0 0.9267 5.5999 View CSV PDB
8.5 0.8876 5.5999 View CSV PDB
9.0 0.8569 5.5999 View CSV PDB