Project name: 42e

Status: done

Started: 2026-05-10 14:15:58
Chain sequence(s) A: LSAEAQALLDQSDALIAEAQALLEDPDLSAAMKDYLETTIARIQDLQQKILAEDNPPQYLLDLLEIENAHLADLIALAKA
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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6834279924cb34c/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)
Show buried residues
Minimal score value
-3.0106
Maximal score value
0.8927
Average score
-1.0383
Total score value
-83.062
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 L A 0.4545
2 S A -0.5534
3 A A -0.6947
4 E A -1.9862
5 A A 0.0000
6 Q A -1.1496
7 A A -1.6075
8 L A -2.1159
9 L A 0.0000
10 D A -2.8637
11 Q A -2.2551
12 S A 0.0000
13 D A -2.6507
14 A A -1.6724
15 L A -1.1301
16 I A -1.4071
17 A A -1.0554
18 E A -1.4323
19 A A 0.0000
20 Q A -2.0077
21 A A -1.4383
22 L A -1.8474
23 L A 0.0000
24 E A -2.9068
25 D A -2.9016
26 P A -2.1527
27 D A -2.4723
28 L A -1.7610
29 S A -1.0027
30 A A -0.7565
31 A A -0.6442
32 M A -0.4604
33 K A -2.1284
34 D A -2.2476
35 Y A -0.6435
36 L A 0.0000
37 E A -2.4688
38 T A -1.2796
39 T A 0.0000
40 I A -1.4277
41 A A -1.4121
42 R A -1.7519
43 I A 0.0000
44 Q A -2.6029
45 D A -3.0106
46 L A 0.0000
47 Q A 0.0000
48 Q A -2.3288
49 K A -2.3228
50 I A 0.0000
51 L A -0.1517
52 A A -0.9649
53 E A -2.1574
54 D A -2.3426
55 N A -2.1365
56 P A 0.0000
57 P A -1.1298
58 Q A -1.2338
59 Y A 0.1982
60 L A 0.0000
61 L A -0.9737
62 D A -1.2585
63 L A 0.3438
64 L A 0.0000
65 E A -1.1194
66 I A 0.8927
67 E A -0.1085
68 N A 0.0000
69 A A -0.3413
70 H A -0.6434
71 L A 0.0000
72 A A -0.6445
73 D A -1.6208
74 L A 0.0000
75 I A 0.0000
76 A A -0.4116
77 L A 0.6045
78 A A -0.2812
79 K A -1.2660
80 A A -0.2197
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 0.1814 2.997 View CSV PDB
4.5 0.0065 2.8067 View CSV PDB
5.0 -0.2151 2.5314 View CSV PDB
5.5 -0.4551 2.2094 View CSV PDB
6.0 -0.6872 1.881 View CSV PDB
6.5 -0.8898 1.588 View CSV PDB
7.0 -1.0536 1.3626 View CSV PDB
7.5 -1.1852 1.1998 View CSV PDB
8.0 -1.2952 1.1922 View CSV PDB
8.5 -1.3849 1.2527 View CSV PDB
9.0 -1.4444 1.332 View CSV PDB