Project name: 8ca94eec34ea17d

Status: done

Started: 2025-10-02 20:25:23
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                                          (00:00:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8ca94eec34ea17d/tmp/folded.pdb                (00:00:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:55)
Show buried residues
Minimal score value
-2.6476
Maximal score value
3.4348
Average score
0.0273
Total score value
2.2965
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 -1.5855
2 E A -2.5738
3 T A -2.3323
4 D A -2.6476
5 P A -1.8416
6 N A -1.7478
7 T A -1.4715
8 Q A -1.6152
9 L A -0.0944
10 L A 0.1284
11 N A -1.6699
12 D A -1.9976
13 L A -0.1195
14 G A -0.7522
15 N A -1.3877
16 N A -1.1736
17 M A 0.3213
18 A A 0.3429
19 W A 1.0837
20 G A 0.5255
21 A A 0.7113
22 A A 1.0941
23 L A 1.7477
24 G A 0.6207
25 A A 0.4109
26 P A -0.1093
27 G A -0.3710
28 G A -0.1302
29 L A 1.2064
30 G A 0.4251
31 S A 0.3004
32 A A 0.6052
33 A A 0.7891
34 L A 1.3054
35 G A 0.0368
36 A A 0.3474
37 A A 0.4451
38 G A -0.0146
39 G A -0.1901
40 A A 0.5078
41 L A 0.9016
42 Q A -0.5875
43 T A -0.0056
44 V A 1.4352
45 G A 0.4879
46 Q A -0.5366
47 G A 0.0477
48 L A 1.2891
49 I A 1.1364
50 D A -1.2870
51 H A -0.8152
52 G A -0.3049
53 P A 0.3822
54 V A 1.3665
55 N A 0.5167
56 V A 2.0168
57 P A 1.6025
58 I A 2.7482
59 P A 2.4716
60 V A 3.3808
61 L A 3.4348
62 I A 2.9348
63 G A 1.3557
64 P A 0.3603
65 S A -0.0186
66 W A 0.1091
67 N A -1.1248
68 G A -1.0594
69 S A -0.8304
70 G A -0.8433
71 S A -0.6143
72 G A -0.4280
73 Y A 0.3184
74 N A -0.8666
75 S A -0.6276
76 A A -0.2601
77 T A -0.2457
78 S A -0.4716
79 S A -0.5479
80 S A -0.7312
81 G A -0.8749
82 S A -0.7584
83 G A -0.8057
84 S A -0.4843
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 1.3141 5.5524 View CSV PDB
4.5 1.2697 5.5524 View CSV PDB
5.0 1.216 5.5524 View CSV PDB
5.5 1.1588 5.5524 View CSV PDB
6.0 1.1033 5.5524 View CSV PDB
6.5 1.0533 5.5524 View CSV PDB
7.0 1.0087 5.5524 View CSV PDB
7.5 0.9655 5.5524 View CSV PDB
8.0 0.9224 5.5524 View CSV PDB
8.5 0.8827 5.5524 View CSV PDB
9.0 0.8513 5.5524 View CSV PDB