Project name: 918

Status: done

Started: 2026-05-10 08:59:01
Chain sequence(s) A: AAAQAAALKAEGDALFKAGKYAEAIACYEKALALLPVSEDVTLFGWSILKNLFACQAKLA
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6b041acf1b0a47b/tmp/folded.pdb                (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)
Show buried residues
Minimal score value
-2.359
Maximal score value
2.2458
Average score
-0.438
Total score value
-26.2823
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 -0.0112
2 A A 0.0786
3 A A -0.2903
4 Q A -0.8981
5 A A 0.0000
6 A A -0.3214
7 A A -0.7447
8 L A -1.2617
9 K A -1.2513
10 A A -0.9882
11 E A -1.9241
12 G A 0.0000
13 D A -1.1919
14 A A -1.1814
15 L A -1.3377
16 F A -1.3485
17 K A -1.6841
18 A A -1.0205
19 G A -1.5777
20 K A -1.8064
21 Y A -1.3140
22 A A -1.0528
23 E A -2.2712
24 A A 0.0000
25 I A -0.9085
26 A A -1.3240
27 C A 0.0000
28 Y A 0.0000
29 E A -2.3590
30 K A -2.1123
31 A A 0.0000
32 L A -0.3364
33 A A -0.1570
34 L A 0.3871
35 L A 0.9237
36 P A 0.5711
37 V A 1.1071
38 S A -0.5285
39 E A -2.0469
40 D A -1.5230
41 V A 0.9516
42 T A 1.2355
43 L A 2.2458
44 F A 1.8737
45 G A 0.0000
46 W A 1.2821
47 S A 0.2811
48 I A 0.0000
49 L A 0.2475
50 K A -0.9706
51 N A -0.3450
52 L A -0.0088
53 F A 0.9413
54 A A -0.0079
55 C A 0.0000
56 Q A -0.6498
57 A A -0.4242
58 K A -1.1047
59 L A 0.0892
60 A A -0.2139
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 0.2907 3.4882 View CSV PDB
4.5 0.2118 3.4499 View CSV PDB
5.0 0.109 3.4075 View CSV PDB
5.5 0.0047 3.3634 View CSV PDB
6.0 -0.0706 3.3188 View CSV PDB
6.5 -0.0899 3.2742 View CSV PDB
7.0 -0.0485 3.249 View CSV PDB
7.5 0.0365 3.4749 View CSV PDB
8.0 0.1443 3.7108 View CSV PDB
8.5 0.264 3.9496 View CSV PDB
9.0 0.392 4.1874 View CSV PDB