Project name: 46i

Status: done

Started: 2026-05-10 09:50:24
Chain sequence(s) A: ASPVEQLKLLLAQLDDANVGVRQEAAMKLPAVLEQVPKEEAIALLKAALPKLQQAGGKAVVEAALEALEA
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 globular. Max 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                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c9b6f7b14a6bf62/tmp/folded.pdb                (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:43)
Show buried residues
Minimal score value
-3.2942
Maximal score value
0.2225
Average score
-1.1405
Total score value
-79.8362
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 -0.4188
2 S A -1.0237
3 P A -1.2390
4 V A -1.1352
5 E A -1.9883
6 Q A -1.3725
7 L A 0.0000
8 K A -1.4416
9 L A 0.1410
10 L A 0.0000
11 L A 0.0000
12 A A -0.6710
13 Q A -1.0641
14 L A 0.0000
15 D A -1.8854
16 D A -1.5692
17 A A -0.9447
18 N A -0.9625
19 V A 0.2225
20 G A -0.6919
21 V A -0.8142
22 R A -1.0872
23 Q A -1.5149
24 E A -1.9272
25 A A 0.0000
26 A A -0.8525
27 M A -0.4602
28 K A -1.5267
29 L A 0.0000
30 P A -0.9371
31 A A -1.0938
32 V A 0.0000
33 L A -1.6558
34 E A -2.6178
35 Q A -2.2315
36 V A 0.0000
37 P A -2.2889
38 K A -3.2942
39 E A -3.0773
40 E A -2.2557
41 A A 0.0000
42 I A -1.8210
43 A A -1.2420
44 L A -0.8214
45 L A 0.0000
46 K A -1.9764
47 A A -0.9319
48 A A -1.2639
49 L A -1.5591
50 P A -1.5288
51 K A -2.4152
52 L A 0.0000
53 Q A -2.1937
54 Q A -1.6125
55 A A -0.7543
56 G A -0.7489
57 G A 0.0000
58 K A -1.5324
59 A A -0.7080
60 V A -0.6517
61 V A 0.0000
62 E A -2.3769
63 A A -1.2918
64 A A -1.1743
65 L A 0.0000
66 E A -2.6634
67 A A -1.4548
68 L A -1.6081
69 E A -2.6088
70 A A -1.2175
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.4409 1.3652 View CSV PDB
4.5 -0.5428 1.3185 View CSV PDB
5.0 -0.6831 1.2444 View CSV PDB
5.5 -0.8339 1.1637 View CSV PDB
6.0 -0.9578 1.1073 View CSV PDB
6.5 -1.0244 1.0955 View CSV PDB
7.0 -1.0241 1.1333 View CSV PDB
7.5 -0.97 1.2136 View CSV PDB
8.0 -0.885 1.3188 View CSV PDB
8.5 -0.7841 1.4341 View CSV PDB
9.0 -0.6751 1.5516 View CSV PDB