Project name: 46t

Status: done

Started: 2026-05-10 13:48:16
Chain sequence(s) A: SAADFAAVIASLNSDQLAAYLELEKAYHAKASQDVIDAKIAALKAVGLSDDQIATLVAPLKLYEQAMALD
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (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                                          (00:00:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6f49151ea034345/tmp/folded.pdb                (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:14)
Show buried residues
Minimal score value
-3.1503
Maximal score value
1.0369
Average score
-0.7627
Total score value
-53.3878
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 S A -0.6182
2 A A -0.3742
3 A A -0.5740
4 D A -1.4461
5 F A -0.1616
6 A A -0.0013
7 A A -0.2323
8 V A 0.0000
9 I A 0.4398
10 A A 0.0988
11 S A -0.2288
12 L A 0.0000
13 N A -1.6128
14 S A -1.4036
15 D A -1.9125
16 Q A -1.2245
17 L A -0.0982
18 A A -0.4838
19 A A 0.0000
20 Y A 0.0000
21 L A -0.4206
22 E A -1.6580
23 L A 0.0000
24 E A -1.8089
25 K A -2.7448
26 A A 0.0000
27 Y A 0.0000
28 H A -2.3531
29 A A -1.6852
30 K A -2.2026
31 A A -1.5824
32 S A -1.4316
33 Q A -2.2636
34 D A -2.3576
35 V A -0.9116
36 I A 0.0000
37 D A -2.0554
38 A A -1.0203
39 K A -1.4356
40 I A -1.1076
41 A A -0.8549
42 A A -1.0073
43 L A 0.0000
44 K A -2.0170
45 A A -0.8486
46 V A -0.8184
47 G A -1.4576
48 L A 0.0000
49 S A -2.1507
50 D A -3.1503
51 D A -2.8157
52 Q A -2.0870
53 I A 0.0000
54 A A -1.1283
55 T A -0.9490
56 L A 0.0000
57 V A 0.0000
58 A A 0.2957
59 P A 0.3159
60 L A -0.0187
61 K A -0.1097
62 L A 1.0369
63 Y A 0.7075
64 E A -0.4351
65 Q A -0.4576
66 A A 0.4587
67 M A 0.7467
68 A A 0.3643
69 L A 0.6926
70 D A -0.8280
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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0115 2.7104 View CSV PDB
4.5 -0.1391 2.6244 View CSV PDB
5.0 -0.2825 2.4741 View CSV PDB
5.5 -0.4246 2.2752 View CSV PDB
6.0 -0.5496 2.054 View CSV PDB
6.5 -0.6499 1.8819 View CSV PDB
7.0 -0.7272 1.9256 View CSV PDB
7.5 -0.7867 1.9997 View CSV PDB
8.0 -0.8299 2.0863 View CSV PDB
8.5 -0.8495 2.1775 View CSV PDB
9.0 -0.8366 2.269 View CSV PDB