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
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
|
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
DIV DIV 'D-ISOVALINE ' peptide 18 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIV
#
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
DIV N N NH2 0.000 0.000 0.000 0.000
DIV HN1 H H 0.000 -0.073 0.464 -0.896
DIV HN2 H H 0.000 0.907 -0.116 0.433
DIV CA C CT 0.000 -1.207 -0.503 0.670
DIV CB2 C CH3 0.000 -1.291 0.086 2.079
DIV HB23 H H 0.000 -1.335 1.143 2.019
DIV HB22 H H 0.000 -2.161 -0.275 2.563
DIV HB21 H H 0.000 -0.434 -0.199 2.634
DIV CB1 C CH2 0.000 -1.142 -2.030 0.759
DIV HB11 H H 0.000 -1.084 -2.450 -0.247
DIV HB12 H H 0.000 -2.040 -2.403 1.257
DIV CG1 C CH3 0.000 0.095 -2.442 1.559
DIV HG13 H H 0.000 0.040 -2.035 2.536
DIV HG12 H H 0.000 0.144 -3.499 1.622
DIV HG11 H H 0.000 0.968 -2.079 1.077
DIV C C C 0.000 -2.426 -0.097 -0.118
DIV O O OC -0.500 -3.414 -0.862 -0.180
DIV OXT O OC -0.500 -2.449 1.005 -0.711
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
DIV N n/a CA START
DIV HN1 N . .
DIV HN2 N . .
DIV CA N C .
DIV CB2 CA HB21 .
DIV HB23 CB2 . .
DIV HB22 CB2 . .
DIV HB21 CB2 . .
DIV CB1 CA CG1 .
DIV HB11 CB1 . .
DIV HB12 CB1 . .
DIV CG1 CB1 HG11 .
DIV HG13 CG1 . .
DIV HG12 CG1 . .
DIV HG11 CG1 . .
DIV C CA . END
DIV O C . .
DIV OXT C . .
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
DIV CA N single 1.462 0.020
DIV CB1 CA single 1.524 0.020
DIV CB2 CA single 1.524 0.020
DIV C CA single 1.507 0.020
DIV CG1 CB1 single 1.513 0.020
DIV HB11 CB1 single 1.092 0.020
DIV HB12 CB1 single 1.092 0.020
DIV HG11 CG1 single 1.059 0.020
DIV HG12 CG1 single 1.059 0.020
DIV HG13 CG1 single 1.059 0.020
DIV HB21 CB2 single 1.059 0.020
DIV HB22 CB2 single 1.059 0.020
DIV HB23 CB2 single 1.059 0.020
DIV O C deloc 1.250 0.020
DIV OXT C deloc 1.250 0.020
DIV HN1 N single 1.010 0.020
DIV HN2 N single 1.010 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
DIV HN1 N HN2 120.000 3.000
DIV HN1 N CA 120.000 3.000
DIV HN2 N CA 120.000 3.000
DIV N CA CB2 109.500 3.000
DIV N CA CB1 109.500 3.000
DIV N CA C 109.500 3.000
DIV CB2 CA CB1 111.000 3.000
DIV CB2 CA C 109.470 3.000
DIV CB1 CA C 109.470 3.000
DIV CA CB2 HB23 109.470 3.000
DIV CA CB2 HB22 109.470 3.000
DIV CA CB2 HB21 109.470 3.000
DIV HB23 CB2 HB22 109.470 3.000
DIV HB23 CB2 HB21 109.470 3.000
DIV HB22 CB2 HB21 109.470 3.000
DIV CA CB1 HB11 109.470 3.000
DIV CA CB1 HB12 109.470 3.000
DIV CA CB1 CG1 111.000 3.000
DIV HB11 CB1 HB12 107.900 3.000
DIV HB11 CB1 CG1 109.470 3.000
DIV HB12 CB1 CG1 109.470 3.000
DIV CB1 CG1 HG13 109.470 3.000
DIV CB1 CG1 HG12 109.470 3.000
DIV CB1 CG1 HG11 109.470 3.000
DIV HG13 CG1 HG12 109.470 3.000
DIV HG13 CG1 HG11 109.470 3.000
DIV HG12 CG1 HG11 109.470 3.000
DIV CA C O 118.500 3.000
DIV CA C OXT 118.500 3.000
DIV O C OXT 123.000 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
DIV var_1 HN2 N CA C 175.000 20.000 1
DIV var_2 N CA CB2 HB21 -60.003 20.000 1
DIV var_3 N CA CB1 CG1 59.943 20.000 1
DIV var_4 CA CB1 CG1 HG11 -59.953 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
DIV chir_01 CA N CB1 CB2 negativ
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
DIV plan-1 N 0.020
DIV plan-1 CA 0.020
DIV plan-1 HN1 0.020
DIV plan-1 HN2 0.020
DIV plan-2 C 0.020
DIV plan-2 CA 0.020
DIV plan-2 O 0.020
DIV plan-2 OXT 0.020
# ------------------------------------------------------
|
