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HEAD
Fixed GROMOS assignment of PRO-NH terminus torsions
[alexxy/gromacs.git]
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gromos53a5.ff
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aminoacids.n.tdb
1
[ None ]
2
3
[ NH3+ ]
4
[ replace ]
5
N NL 14.0067 0.129
6
CA CH1 13.019 0.127 0
7
[ add ]
8
3 4 H N CA C
9
H 1.008 0.248
10
[ delete ]
11
H
12
[ bonds ]
13
N H1 gb_2
14
N H2 gb_2
15
N H3 gb_2
16
[ angles ]
17
H1 N H2 ga_10
18
H2 N H3 ga_10
19
H3 N H1 ga_10
20
CA N H1 ga_11
21
CA N H2 ga_11
22
CA N H3 ga_11
23
[ dihedrals ]
24
H1 N CA C gd_39
25
26
[ NH2 ]
27
[ replace ]
28
N NL 14.0067 -0.83
29
[ add ]
30
2 4 H N CA C
31
H 1.008 0.415
32
[ delete ]
33
H
34
[ bonds ]
35
N H1 gb_2
36
N H2 gb_2
37
[ angles ]
38
H1 N H2 ga_10
39
CA N H1 ga_11
40
CA N H2 ga_11
41
[ dihedrals ]
42
H1 N CA C gd_39
43
44
[ PRO-NH2+ ]
45
[ replace ]
46
N NT 14.0067 0.128
47
CA CH1 13.019 0.188
48
CD CH2r 14.027 0.188
49
[ add ]
50
2 4 H N CA C
51
H 1.008 0.248
52
[ bonds ]
53
N H1 gb_2
54
N H2 gb_2
55
[ angles ]
56
H1 N H2 ga_10
57
CA N H1 ga_11
58
CA N H2 ga_11
59
CD N H1 ga_11
60
CD N H2 ga_11
61
[ dihedrals ]
62
CD N CA C gd_39
63
64
[ PRO-NH ]
65
[ replace ]
66
N N 14.0067 -0.31
67
[ add ]
68
1 4 H N CA C
69
H 1.008 0.31
70
[ bonds ]
71
N H gb_2
72
[ angles ]
73
CA N H ga_11
74
CD N H ga_11
75
[ dihedrals ]
76
CD N CA C gd_39
77
78
[ GLY-NH3+ ]
79
[ replace ]
80
N NL 14.0067 0.129
81
CA CH2 14.027 0.127 0
82
[ add ]
83
3 4 H N CA C
84
H 1.008 0.248
85
[ delete ]
86
H
87
[ bonds ]
88
N H1 gb_2
89
N H2 gb_2
90
N H3 gb_2
91
[ angles ]
92
H1 N H2 ga_10
93
H2 N H3 ga_10
94
H3 N H1 ga_10
95
CA N H1 ga_11
96
CA N H2 ga_11
97
CA N H3 ga_11
98
[ dihedrals ]
99
H1 N CA C gd_39
100