Project name: 19o

Status: done

Started: 2026-05-10 14:24:55
Chain sequence(s) A: AAAVATLVELLDIELDHLGNILALIEGTAAPPSLFMTMATETQGRIDGIVAAIAAAGGAVPAALQAKKDALSARLAALSA
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                                          (00:00:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f0613c1eb737419/tmp/folded.pdb                (00:00:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:02)
Show buried residues
Minimal score value
-3.1877
Maximal score value
1.5271
Average score
-0.5658
Total score value
-45.2679
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 0.1320
2 A A 0.2619
3 A A 0.0851
4 V A 0.2177
5 A A -0.0314
6 T A -0.2144
7 L A 0.0713
8 V A -0.3907
9 E A -1.5811
10 L A -0.5200
11 L A 0.0000
12 D A -2.1452
13 I A -0.5843
14 E A -1.6297
15 L A 0.0000
16 D A -2.7354
17 H A -2.1817
18 L A 0.0000
19 G A -1.4751
20 N A -1.7537
21 I A -0.3513
22 L A 0.0000
23 A A -0.4561
24 L A 0.5880
25 I A 0.0000
26 E A -1.3194
27 G A -0.6940
28 T A -0.3207
29 A A -0.1859
30 A A -0.2404
31 P A 0.1288
32 P A 0.3320
33 S A 0.6015
34 L A 1.5271
35 F A 1.1952
36 M A 0.6439
37 T A 0.3092
38 M A 0.3227
39 A A 0.0000
40 T A -0.9952
41 E A -2.4527
42 T A -2.0593
43 Q A -2.0974
44 G A -2.6019
45 R A -3.1877
46 I A 0.0000
47 D A -2.5134
48 G A -1.7201
49 I A 0.0000
50 V A -0.4820
51 A A -0.4087
52 A A -0.0431
53 I A 0.0000
54 A A 0.0509
55 A A 0.0277
56 A A -0.0080
57 G A -0.3967
58 G A -0.0450
59 A A 0.1209
60 V A 0.3585
61 P A 0.0875
62 A A -0.1347
63 A A -0.4085
64 L A -0.9026
65 Q A -1.1694
66 A A -1.2254
67 K A -2.2520
68 K A -2.2831
69 D A -2.2445
70 A A -1.4085
71 L A 0.0000
72 S A -1.1297
73 A A -0.7548
74 R A -0.8825
75 L A 0.0000
76 A A -0.0113
77 A A 0.0648
78 L A 0.0596
79 S A 0.0378
80 A A 0.1367
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 0.4039 2.2174 View CSV PDB
4.5 0.3233 2.1951 View CSV PDB
5.0 0.2232 2.1632 View CSV PDB
5.5 0.1162 2.1632 View CSV PDB
6.0 0.0116 2.1632 View CSV PDB
6.5 -0.0829 2.1632 View CSV PDB
7.0 -0.1601 2.1632 View CSV PDB
7.5 -0.2197 2.1632 View CSV PDB
8.0 -0.2668 2.1632 View CSV PDB
8.5 -0.3024 2.1632 View CSV PDB
9.0 -0.3224 2.1632 View CSV PDB