Project name: 466be8440280a1a

Status: done

Started: 2026-04-07 14:46:26
Chain sequence(s) A: HVLKTEPGETLEDLLARHRRLLEEVAIPTGFDVEAERAAALKHPWVSGFFVADSEAEMKAAAAAATGFAAVHVLDGDSYVSVVSYKGEVVG
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 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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/466be8440280a1a/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:54)
Show buried residues
Minimal score value
-3.5941
Maximal score value
0.7198
Average score
-0.9562
Total score value
-87.0182
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 0.0000
2 V A 0.2972
3 L A 0.0000
4 K A -1.9436
5 T A -1.9630
6 E A -2.6185
7 P A -1.4835
8 G A -1.3186
9 E A -1.7329
10 T A -1.3184
11 L A -1.0041
12 E A -2.0976
13 D A -2.0652
14 L A 0.0000
15 L A -1.1093
16 A A -1.5567
17 R A 0.0000
18 H A 0.0000
19 R A -2.9563
20 R A -3.5941
21 L A 0.0000
22 L A -1.8297
23 E A -3.0433
24 E A -2.9732
25 V A 0.0000
26 A A 0.0000
27 I A 0.6098
28 P A -0.3705
29 T A -0.8077
30 G A -0.5719
31 F A -0.9003
32 D A -2.1964
33 V A -1.3653
34 E A -2.3713
35 A A -1.5987
36 E A 0.0000
37 R A -1.3330
38 A A -0.8399
39 A A -0.9402
40 A A 0.0000
41 L A -0.0705
42 K A -1.4251
43 H A -0.9113
44 P A -0.7119
45 W A -0.6511
46 V A 0.0000
47 S A -0.5490
48 G A -0.0206
49 F A 0.0000
50 F A 0.7198
51 V A -0.0966
52 A A 0.0000
53 D A -2.2311
54 S A -2.4476
55 E A -2.9831
56 A A -2.3217
57 E A -2.8226
58 M A 0.0000
59 K A -2.3846
60 A A -1.4310
61 A A -0.8488
62 A A 0.0000
63 A A -0.8700
64 A A -0.5118
65 A A -0.4340
66 T A -0.9864
67 G A -1.2830
68 F A 0.0000
69 A A 0.0000
70 A A 0.0000
71 V A 0.0000
72 H A 0.0000
73 V A 0.0000
74 L A -0.9209
75 D A -2.0412
76 G A -1.8579
77 D A -2.6160
78 S A -1.1778
79 Y A -0.0687
80 V A 0.3975
81 S A -0.2025
82 V A 0.0000
83 V A 0.0000
84 S A 0.0000
85 Y A -1.0026
86 K A -2.1633
87 G A -1.7725
88 E A -1.7755
89 V A 0.0089
90 V A 0.4283
91 G A 0.0142
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 -0.3151 3.4666 View CSV PDB
4.5 -0.431 3.3009 View CSV PDB
5.0 -0.5874 3.0581 View CSV PDB
5.5 -0.7574 2.7684 View CSV PDB
6.0 -0.9128 2.4714 View CSV PDB
6.5 -1.0307 2.2059 View CSV PDB
7.0 -1.1007 2.0071 View CSV PDB
7.5 -1.1313 1.8809 View CSV PDB
8.0 -1.1391 1.8034 View CSV PDB
8.5 -1.1336 1.7536 View CSV PDB
9.0 -1.1154 1.803 View CSV PDB