Project name: 39o

Status: done

Started: 2026-05-10 14:48:41
Chain sequence(s) A: ASPQEIADAVNALAAQYGIPESLKTNLLMGYILASVGKPLSSILQYYALELELASLLDTSASNIAQNLAANLIGYAAASA
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                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a9b9e060596cd1/tmp/folded.pdb                 (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:11)
Show buried residues
Minimal score value
-3.2449
Maximal score value
1.3892
Average score
-0.2453
Total score value
-19.6223
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 A A -0.5290
2 S A -1.4061
3 P A -1.6271
4 Q A -2.7144
5 E A -3.2449
6 I A 0.0000
7 A A -2.1059
8 D A -3.1496
9 A A -1.7347
10 V A 0.0000
11 N A -2.2331
12 A A -1.0121
13 L A -0.4226
14 A A -0.7732
15 A A -0.6318
16 Q A -0.6946
17 Y A 0.7121
18 G A -0.2509
19 I A -0.6200
20 P A -1.1022
21 E A -2.2707
22 S A -1.2647
23 L A -1.0883
24 K A -1.2602
25 T A -0.4542
26 N A -0.1413
27 L A 0.0000
28 L A 0.7171
29 M A 0.9346
30 G A 0.0000
31 Y A 1.1902
32 I A 1.2527
33 L A 0.8203
34 A A 0.5704
35 S A 0.7596
36 V A 1.3785
37 G A -0.0649
38 K A -0.7158
39 P A -0.3054
40 L A 0.2373
41 S A 0.0325
42 S A -0.0128
43 I A 0.0000
44 L A 1.1037
45 Q A 0.1851
46 Y A 1.0551
47 Y A 0.0000
48 A A 0.5490
49 L A 0.7554
50 E A 0.7881
51 L A 0.4647
52 E A -0.4621
53 L A 0.6350
54 A A 0.2006
55 S A 0.2244
56 L A 1.3892
57 L A 0.7945
58 D A -0.8479
59 T A -0.5435
60 S A -0.6126
61 A A -0.6121
62 S A -0.9582
63 N A -1.5904
64 I A 0.0000
65 A A -0.7033
66 Q A -1.3368
67 N A -0.9037
68 L A 0.2252
69 A A -0.0351
70 A A 0.0000
71 N A 0.0000
72 L A 0.9637
73 I A 1.0254
74 G A 0.0000
75 Y A 0.6992
76 A A 0.4147
77 A A 0.2632
78 A A 0.4627
79 S A 0.0137
80 A A -0.0040
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 0.4739 2.3328 View CSV PDB
4.5 0.4186 2.2502 View CSV PDB
5.0 0.3403 2.1121 View CSV PDB
5.5 0.2511 1.9334 View CSV PDB
6.0 0.1645 1.7374 View CSV PDB
6.5 0.0914 1.7005 View CSV PDB
7.0 0.0386 1.7469 View CSV PDB
7.5 0.0054 1.7945 View CSV PDB
8.0 -0.015 1.8424 View CSV PDB
8.5 -0.0277 1.8897 View CSV PDB
9.0 -0.0338 2.0148 View CSV PDB