Project name: 227

Status: done

Started: 2026-05-10 10:27:53
Chain sequence(s) A: MKLQVFKIKSGKSEGVGLAIDGKIVGAAGIKGKTPEQITATLVEQAKEAGFTLTPEQQQEVLTQVKELLA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1e962b264903725/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:48)
Show buried residues
Minimal score value
-3.0797
Maximal score value
0.7796
Average score
-1.3464
Total score value
-94.2486
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 -0.3091
2 K A -2.3224
3 L A 0.0000
4 Q A -1.7200
5 V A 0.0000
6 F A -0.3114
7 K A -1.3569
8 I A -1.1965
9 K A -2.8691
10 S A -1.9659
11 G A -2.0506
12 K A -2.7783
13 S A -2.5771
14 E A -3.0797
15 G A 0.0000
16 V A 0.0000
17 G A 0.0000
18 L A 0.0000
19 A A -0.7775
20 I A 0.0000
21 D A -2.6824
22 G A -2.0424
23 K A -1.6855
24 I A 0.7796
25 V A -0.2781
26 G A 0.0000
27 A A 0.0855
28 A A -0.7943
29 G A -1.6967
30 I A -1.5938
31 K A -2.4189
32 G A -1.7370
33 K A -2.0267
34 T A -1.6907
35 P A -1.7974
36 E A -2.6164
37 Q A -1.9836
38 I A 0.0000
39 T A 0.0000
40 A A -1.3111
41 T A -1.3603
42 L A 0.0000
43 V A 0.0000
44 E A -2.8747
45 Q A -2.0452
46 A A 0.0000
47 K A -2.9053
48 E A -3.0612
49 A A -1.4529
50 G A -1.5498
51 F A -1.0265
52 T A -1.0705
53 L A 0.0000
54 T A -1.2232
55 P A -1.8471
56 E A -2.8961
57 Q A -2.2599
58 Q A -2.1380
59 Q A -2.8539
60 E A -2.7924
61 V A 0.0000
62 L A -2.0918
63 T A -1.9266
64 Q A -1.6939
65 V A 0.0000
66 K A -2.2668
67 E A -2.1302
68 L A -0.8797
69 L A -0.4951
70 A A -0.6031
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 -1.0313 1.2411 View CSV PDB
4.5 -1.1197 1.1879 View CSV PDB
5.0 -1.2417 1.1374 View CSV PDB
5.5 -1.3725 1.1038 View CSV PDB
6.0 -1.475 1.1118 View CSV PDB
6.5 -1.5142 1.1842 View CSV PDB
7.0 -1.4792 1.3148 View CSV PDB
7.5 -1.3875 1.4783 View CSV PDB
8.0 -1.2638 1.6589 View CSV PDB
8.5 -1.1247 1.8546 View CSV PDB
9.0 -0.9777 2.0666 View CSV PDB