Project name: 6575b7b4de37f62

Status: done

Started: 2025-12-26 07:19:55
Chain sequence(s) A: HMQEQPLIAKLRLNYVNAKVLAEQFDKMGLTLPKIALDTNPNMLWISATPSQLAKANEIKQAIDIPENA
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.         (00:00:02)
[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                                          (00:02:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6575b7b4de37f62/tmp/folded.pdb                (00:02:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:05)
Show buried residues
Minimal score value
-2.8477
Maximal score value
2.0359
Average score
-0.8822
Total score value
-60.8733
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 H A -0.8874
2 M A -0.3495
3 Q A -1.6516
4 E A -1.8266
5 Q A -1.6345
6 P A -0.2644
7 L A 1.3083
8 I A 2.0359
9 A A 0.2095
10 K A -1.3913
11 L A 0.0000
12 R A -2.8055
13 L A 0.0000
14 N A -1.5925
15 Y A -0.9113
16 V A 0.0000
17 N A -1.7700
18 A A 0.0000
19 K A -1.7193
20 V A -0.2511
21 L A 0.0000
22 A A 0.0000
23 E A -2.2463
24 Q A -1.7071
25 F A 0.0000
26 D A -2.8477
27 K A -2.6998
28 M A -1.2644
29 G A -1.2974
30 L A 0.0000
31 T A -0.9737
32 L A 0.0000
33 P A -0.0042
34 K A 0.0084
35 I A 0.8512
36 A A -0.1116
37 L A -0.5473
38 D A -2.0595
39 T A -1.2996
40 N A -1.9661
41 P A -2.0159
42 N A -2.0648
43 M A -1.8467
44 L A 0.0000
45 W A 0.1739
46 I A 0.0000
47 S A 0.6803
48 A A 0.0000
49 T A 0.0000
50 P A -0.6604
51 S A -0.6820
52 Q A -0.9867
53 L A -0.5063
54 A A -1.0944
55 K A -1.7523
56 A A 0.0000
57 N A -2.1828
58 E A -2.8345
59 I A 0.0000
60 K A -1.8944
61 Q A -2.0415
62 A A -1.0440
63 I A -0.6298
64 D A -1.1166
65 I A -0.7439
66 P A -1.1869
67 E A -2.1149
68 N A -1.6629
69 A A -0.9994
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 -0.3199 3.0631 View CSV PDB
4.5 -0.3927 3.0644 View CSV PDB
5.0 -0.4786 3.0684 View CSV PDB
5.5 -0.5607 3.0803 View CSV PDB
6.0 -0.6194 3.1114 View CSV PDB
6.5 -0.6411 3.1753 View CSV PDB
7.0 -0.6271 3.2731 View CSV PDB
7.5 -0.5888 3.3911 View CSV PDB
8.0 -0.5361 3.5177 View CSV PDB
8.5 -0.472 3.647 View CSV PDB
9.0 -0.397 3.7766 View CSV PDB