Project name: 163

Status: done

Started: 2026-05-09 16:44:41
Chain sequence(s) A: AAAAANEAFGENLQALMWHQNIDLATLSAKSGISEAILLELAYGERAPSAATIAKLAAALGVSTATLLSGEFPRKVTTAA
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)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6049c27b0e1e77b/tmp/folded.pdb                (00:00:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)
Show buried residues
Minimal score value
-2.9084
Maximal score value
0.545
Average score
-0.6835
Total score value
-54.684
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 -0.0759
2 A A -0.1568
3 A A -0.9134
4 A A -0.5577
5 A A -0.6295
6 N A -1.8570
7 E A -2.5680
8 A A -1.3485
9 F A 0.0000
10 G A 0.0000
11 E A -2.2439
12 N A -1.4565
13 L A 0.0000
14 Q A -0.9048
15 A A -0.8055
16 L A 0.0000
17 M A -0.6395
18 W A -0.1070
19 H A -0.6577
20 Q A -0.9626
21 N A -1.4002
22 I A -1.2846
23 D A -1.7055
24 L A -0.7067
25 A A -0.7767
26 T A -1.1579
27 L A 0.0000
28 S A -0.9010
29 A A -1.0090
30 K A -1.9888
31 S A 0.0000
32 G A -1.3042
33 I A -0.5932
34 S A -0.1807
35 E A -0.7686
36 A A -0.0407
37 I A 0.0197
38 L A 0.0000
39 L A -0.1660
40 E A -1.5066
41 L A 0.0000
42 A A 0.0000
43 Y A -0.7756
44 G A -2.2527
45 E A -2.9047
46 R A -2.9084
47 A A -1.7108
48 P A -0.7216
49 S A -0.4179
50 A A -0.1220
51 A A -0.2958
52 T A -0.4590
53 I A -0.1365
54 A A -0.5982
55 K A -1.8349
56 L A 0.0000
57 A A 0.0000
58 A A -0.8231
59 A A 0.0000
60 L A 0.0000
61 G A -0.5721
62 V A 0.0040
63 S A 0.0129
64 T A 0.0098
65 A A 0.0201
66 T A -0.3394
67 L A 0.0000
68 L A 0.2999
69 S A -0.3169
70 G A 0.0000
71 E A -1.8733
72 F A -1.3237
73 P A -1.3315
74 R A -1.8328
75 K A -1.4171
76 V A 0.5450
77 T A 0.0779
78 T A 0.3543
79 A A 0.2509
80 A A 0.0642
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.067 1.9916 View CSV PDB
4.5 -0.1426 1.9201 View CSV PDB
5.0 -0.2451 1.855 View CSV PDB
5.5 -0.3581 1.7995 View CSV PDB
6.0 -0.4603 1.7536 View CSV PDB
6.5 -0.5308 1.7184 View CSV PDB
7.0 -0.5588 1.6936 View CSV PDB
7.5 -0.5506 1.6784 View CSV PDB
8.0 -0.5203 1.6779 View CSV PDB
8.5 -0.4774 1.6991 View CSV PDB
9.0 -0.4273 1.7407 View CSV PDB