Project name: 2b3b70d34bf14b7

Status: done

Started: 2025-10-02 20:27:27
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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2b3b70d34bf14b7/tmp/folded.pdb                (00:00:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)
Show buried residues
Minimal score value
-2.7136
Maximal score value
3.563
Average score
0.0848
Total score value
7.1235
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 -1.5647
2 E A -2.5477
3 T A -2.2889
4 D A -2.7136
5 P A -1.8827
6 N A -1.7442
7 T A -1.4485
8 Q A -1.6432
9 L A -0.0360
10 L A 0.3683
11 N A -1.4528
12 D A -1.3928
13 L A 0.0827
14 G A -0.5528
15 N A -1.1797
16 N A -1.0007
17 M A 0.4128
18 A A 0.4185
19 W A 1.0775
20 G A 0.5332
21 A A 0.6438
22 A A 1.0883
23 L A 1.6273
24 G A 0.6274
25 A A 0.3933
26 P A -0.2517
27 G A -0.3466
28 G A 0.0127
29 L A 1.1730
30 G A 0.3079
31 S A 0.4595
32 A A 0.6608
33 A A 0.7362
34 L A 1.3329
35 G A 0.4264
36 A A 0.2977
37 A A 0.5436
38 G A 0.3777
39 G A 0.0242
40 A A 0.5873
41 L A 1.0730
42 Q A -0.3983
43 T A 0.4222
44 V A 1.6917
45 G A 0.4918
46 Q A -0.4765
47 G A 0.0960
48 L A 1.1511
49 I A 1.1075
50 D A -1.2217
51 H A -0.8496
52 G A -0.2779
53 P A 0.3332
54 V A 1.1745
55 N A 0.5431
56 V A 2.0670
57 P A 1.6197
58 I A 2.8055
59 P A 2.5167
60 V A 3.4947
61 L A 3.5630
62 I A 3.1354
63 G A 1.7434
64 P A 0.4736
65 S A 0.0959
66 W A 0.1173
67 N A -1.1408
68 G A -1.0243
69 S A -0.8288
70 G A -0.8087
71 S A -0.6968
72 G A -0.2524
73 Y A 0.4629
74 N A -0.7269
75 S A -0.6758
76 A A -0.4257
77 T A -0.4665
78 S A -0.4951
79 S A -0.5928
80 S A -0.7457
81 G A -0.9326
82 S A -0.7987
83 G A -0.8455
84 S A -0.5410
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 1.2924 5.6137 View CSV PDB
4.5 1.2556 5.6137 View CSV PDB
5.0 1.2115 5.6137 View CSV PDB
5.5 1.1655 5.6137 View CSV PDB
6.0 1.1226 5.6137 View CSV PDB
6.5 1.0847 5.6137 View CSV PDB
7.0 1.0494 5.6137 View CSV PDB
7.5 1.014 5.6137 View CSV PDB
8.0 0.9792 5.6137 View CSV PDB
8.5 0.9481 5.6137 View CSV PDB
9.0 0.9239 5.6137 View CSV PDB