forked from xchem/xchem-align
-
Notifications
You must be signed in to change notification settings - Fork 1
/
xtalform_example.yaml
92 lines (91 loc) · 1.7 KB
/
xtalform_example.yaml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
xtalforms:
0:
id: 0
reference:
dtag: 5rgs
assemblies:
0:
id: 0
reference_assembly: 0
generators:
0:
id: 0
reference_chain: A
chain: A
triplet: x,y,z
1:
id: 1,
reference_chain: B,
chain: A,
triplet: -x,y,-z
1:
id: 1
reference:
dtag: Mpro-J0162
assemblies:
0:
id: 0
reference_assembly: 1
generators:
0:
id: 0
reference_chain: A
chain: A
triplet: x,y,z
1:
id: 1
reference_chain: B
chain: B
triplet: x,y,z
2:
id: 2
reference:
dtag: 8dz9
assemblies:
0:
id: 0
reference_assembly: 1
generators:
0:
id: 0
reference_chain: A
chain: A,
triplet: x,y,z
1:
id: 1
reference_chain: B
chain: B
triplet: x,y,z
1:
id: 1
reference_assembly: 1
generators:
0:
id: 0
reference_chain: A
chain: C
triplet: x,y,z
1:
id: 1
reference_chain: B
chain: D
triplet: x,y,z
3:
id: 3
reference:
dtag: 8e1y
assemblies:
0:
id: 0
reference_assembly: 1
generators:
0:
id: 0
reference_chain: A
chain: A
triplet: x,y,z
1:
id: 1
reference_chain: B
chain: B
triplet: x,y,z