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
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
ABU ABU 'GAMMA-AMINO-BUTANOIC ACID ' non-polymer 15 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABU
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
ABU OE2 O OC -0.500 0.000 0.000 0.000
ABU CD C C 0.000 -1.230 0.228 0.005
ABU OE1 O OC -0.500 -1.647 1.407 0.025
ABU CG C CH2 0.000 -2.209 -0.918 -0.013
ABU HG1 H H 0.000 -2.052 -1.544 0.868
ABU HG2 H H 0.000 -2.054 -1.515 -0.914
ABU CB C CH2 0.000 -3.637 -0.369 -0.003
ABU HB1 H H 0.000 -3.791 0.258 -0.883
ABU HB2 H H 0.000 -3.790 0.228 0.899
ABU CA C CH2 0.000 -4.631 -1.532 -0.022
ABU HA1 H H 0.000 -4.473 -2.158 0.859
ABU HA2 H H 0.000 -4.475 -2.128 -0.923
ABU N N NH2 0.000 -6.002 -1.005 -0.011
ABU HN2 H H 0.000 -6.654 -1.290 0.710
ABU H H H 0.000 -6.305 -0.353 -0.725
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
ABU OE2 n/a CD START
ABU CD OE2 CG .
ABU OE1 CD . .
ABU CG CD CB .
ABU HG1 CG . .
ABU HG2 CG . .
ABU CB CG CA .
ABU HB1 CB . .
ABU HB2 CB . .
ABU CA CB N .
ABU HA1 CA . .
ABU HA2 CA . .
ABU N CA H .
ABU HN2 N . .
ABU H N . END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
ABU N CA single 1.450 0.020
ABU H N single 1.010 0.020
ABU HN2 N single 1.010 0.020
ABU CA CB single 1.524 0.020
ABU HA1 CA single 1.092 0.020
ABU HA2 CA single 1.092 0.020
ABU CB CG single 1.524 0.020
ABU HB1 CB single 1.092 0.020
ABU HB2 CB single 1.092 0.020
ABU CG CD single 1.510 0.020
ABU HG1 CG single 1.092 0.020
ABU HG2 CG single 1.092 0.020
ABU OE1 CD deloc 1.250 0.020
ABU CD OE2 deloc 1.250 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
ABU OE2 CD OE1 123.000 3.000
ABU OE2 CD CG 118.500 3.000
ABU OE1 CD CG 118.500 3.000
ABU CD CG HG1 109.470 3.000
ABU CD CG HG2 109.470 3.000
ABU CD CG CB 109.470 3.000
ABU HG1 CG HG2 107.900 3.000
ABU HG1 CG CB 109.470 3.000
ABU HG2 CG CB 109.470 3.000
ABU CG CB HB1 109.470 3.000
ABU CG CB HB2 109.470 3.000
ABU CG CB CA 111.000 3.000
ABU HB1 CB HB2 107.900 3.000
ABU HB1 CB CA 109.470 3.000
ABU HB2 CB CA 109.470 3.000
ABU CB CA HA1 109.470 3.000
ABU CB CA HA2 109.470 3.000
ABU CB CA N 109.470 3.000
ABU HA1 CA HA2 107.900 3.000
ABU HA1 CA N 109.470 3.000
ABU HA2 CA N 109.470 3.000
ABU CA N HN2 120.000 3.000
ABU CA N H 120.000 3.000
ABU HN2 N H 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
ABU var_1 OE2 CD CG CB -179.990 20.000 3
ABU var_2 CD CG CB CA 179.963 20.000 3
ABU var_3 CG CB CA N 179.963 20.000 3
ABU var_4 CB CA N H 56.032 20.000 1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
ABU plan-1 N 0.020
ABU plan-1 CA 0.020
ABU plan-1 H 0.020
ABU plan-1 HN2 0.020
ABU plan-2 CD 0.020
ABU plan-2 CG 0.020
ABU plan-2 OE1 0.020
ABU plan-2 OE2 0.020
# ------------------------------------------------------
|
