Project name: 76t

Status: done

Started: 2026-05-10 13:57:44
Chain sequence(s) A: MTLQEKFDKALALYNAKKYAEAIPLFQEVADKGTGLLKVKAQTRLSLCYMETNDFDKALAVTKAETLPTV
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                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6f75bf9edc3d0eb/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)
Show buried residues
Minimal score value
-3.0158
Maximal score value
2.0404
Average score
-0.8012
Total score value
-56.0819
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 M A 0.3708
2 T A -0.4039
3 L A -1.1756
4 Q A -2.0391
5 E A -2.3518
6 K A -1.8367
7 F A 0.0000
8 D A -2.7933
9 K A -2.5234
10 A A 0.0000
11 L A -1.3965
12 A A -1.2889
13 L A -1.6240
14 Y A -1.8901
15 N A -1.8617
16 A A -1.5600
17 K A -2.9809
18 K A -2.7969
19 Y A -1.8911
20 A A -1.4905
21 E A -2.3253
22 A A 0.0000
23 I A -0.5461
24 P A -0.7173
25 L A -0.9634
26 F A 0.0000
27 Q A -1.4574
28 E A -1.8718
29 V A 0.0000
30 A A 0.0000
31 D A -3.0158
32 K A -2.8121
33 G A -1.5489
34 T A -0.2985
35 G A 1.1058
36 L A 1.7200
37 L A 0.2047
38 K A -0.8654
39 V A 0.1462
40 K A -0.6335
41 A A 0.0000
42 Q A 0.0000
43 T A -0.6096
44 R A -0.3885
45 L A 0.0000
46 S A 0.0000
47 L A 0.1959
48 C A 0.0000
49 Y A 0.0000
50 M A -0.6288
51 E A -2.0890
52 T A -1.5399
53 N A -1.9017
54 D A -1.4779
55 F A 0.1716
56 D A -1.3326
57 K A -1.4599
58 A A 0.0000
59 L A 0.5865
60 A A -0.5309
61 V A -0.5651
62 T A -0.9112
63 K A -1.7095
64 A A -1.0508
65 E A -1.3562
66 T A -0.1259
67 L A 1.5584
68 P A 1.1432
69 T A 1.3120
70 V A 2.0404
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 -0.2986 3.8916 View CSV PDB
4.5 -0.3975 3.6243 View CSV PDB
5.0 -0.5234 3.2891 View CSV PDB
5.5 -0.6482 2.9324 View CSV PDB
6.0 -0.7387 2.8778 View CSV PDB
6.5 -0.7697 2.8832 View CSV PDB
7.0 -0.7415 2.9063 View CSV PDB
7.5 -0.6745 2.9423 View CSV PDB
8.0 -0.5879 2.985 View CSV PDB
8.5 -0.4896 3.0301 View CSV PDB
9.0 -0.3787 3.0756 View CSV PDB