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
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
|
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
3FG 3FG '(2S)-amino(3,5-dihydroxyphenyl)ethan' peptide 21 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3FG
#
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
3FG N N NH2 0.000 0.000 0.000 0.000
3FG HN1 H H 0.000 0.693 0.408 -0.617
3FG HN2 H H 0.000 0.014 0.234 0.986
3FG CA C CH1 0.000 -1.015 -0.920 -0.530
3FG HA H H 0.000 -0.864 -1.919 -0.097
3FG CB C CR6 0.000 -2.388 -0.418 -0.167
3FG CG1 C CR16 0.000 -3.368 -1.310 0.224
3FG HG1 H H 0.000 -3.148 -2.370 0.268
3FG CG2 C CR16 0.000 -2.665 0.934 -0.226
3FG HG2 H H 0.000 -1.894 1.631 -0.528
3FG CD2 C CR6 0.000 -3.931 1.399 0.103
3FG OD2 O OH1 0.000 -4.204 2.729 0.040
3FG HD2 H H 0.000 -4.008 3.139 0.894
3FG CZ C CR16 0.000 -4.915 0.506 0.496
3FG HZ H H 0.000 -5.904 0.867 0.753
3FG CD1 C CR6 0.000 -4.633 -0.849 0.559
3FG OD1 O OH1 0.000 -5.596 -1.728 0.944
3FG HD1 H H 0.000 -5.561 -1.843 1.903
3FG C C C 0.000 -0.887 -0.998 -2.029
3FG O O OC -0.500 -0.297 -0.090 -2.655
3FG OXT O OC -0.500 -1.374 -1.970 -2.649
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
3FG N n/a CA START
3FG HN1 N . .
3FG HN2 N . .
3FG CA N C .
3FG HA CA . .
3FG CB CA CG2 .
3FG CG1 CB HG1 .
3FG HG1 CG1 . .
3FG CG2 CB CD2 .
3FG HG2 CG2 . .
3FG CD2 CG2 CZ .
3FG OD2 CD2 HD2 .
3FG HD2 OD2 . .
3FG CZ CD2 CD1 .
3FG HZ CZ . .
3FG CD1 CZ OD1 .
3FG OD1 CD1 HD1 .
3FG HD1 OD1 . .
3FG C CA . END
3FG O C . .
3FG OXT C . .
3FG CD1 CG1 . ADD
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
3FG CA N single 1.450 0.020
3FG OD1 CD1 single 1.362 0.020
3FG CD1 CG1 single 1.390 0.020
3FG CD1 CZ double 1.390 0.020
3FG CG1 CB double 1.390 0.020
3FG CZ CD2 single 1.390 0.020
3FG OD2 CD2 single 1.362 0.020
3FG CD2 CG2 double 1.390 0.020
3FG CG2 CB single 1.390 0.020
3FG CB CA single 1.480 0.020
3FG C CA single 1.500 0.020
3FG O C deloc 1.250 0.020
3FG OXT C deloc 1.250 0.020
3FG HA CA single 1.099 0.020
3FG HD1 OD1 single 0.967 0.020
3FG HG1 CG1 single 1.083 0.020
3FG HZ CZ single 1.083 0.020
3FG HD2 OD2 single 0.967 0.020
3FG HG2 CG2 single 1.083 0.020
3FG HN1 N single 1.010 0.020
3FG 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
3FG HN1 N HN2 120.000 3.000
3FG HN1 N CA 120.000 3.000
3FG HN2 N CA 120.000 3.000
3FG N CA HA 109.470 3.000
3FG N CA CB 109.470 3.000
3FG N CA C 109.470 3.000
3FG HA CA CB 109.470 3.000
3FG HA CA C 108.810 3.000
3FG CB CA C 109.500 3.000
3FG CA CB CG1 120.000 3.000
3FG CA CB CG2 120.000 3.000
3FG CG1 CB CG2 120.000 3.000
3FG CB CG1 HG1 120.000 3.000
3FG CB CG1 CD1 120.000 3.000
3FG HG1 CG1 CD1 120.000 3.000
3FG CB CG2 HG2 120.000 3.000
3FG CB CG2 CD2 120.000 3.000
3FG HG2 CG2 CD2 120.000 3.000
3FG CG2 CD2 OD2 120.000 3.000
3FG CG2 CD2 CZ 120.000 3.000
3FG OD2 CD2 CZ 120.000 3.000
3FG CD2 OD2 HD2 109.470 3.000
3FG CD2 CZ HZ 120.000 3.000
3FG CD2 CZ CD1 120.000 3.000
3FG HZ CZ CD1 120.000 3.000
3FG CZ CD1 OD1 120.000 3.000
3FG CZ CD1 CG1 120.000 3.000
3FG OD1 CD1 CG1 120.000 3.000
3FG CD1 OD1 HD1 109.470 3.000
3FG CA C O 118.500 3.000
3FG CA C OXT 118.500 3.000
3FG 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
3FG var_1 HN2 N CA C 175.000 20.000 1
3FG var_2 N CA CB CG2 39.987 20.000 1
3FG CONST_1 CA CB CG1 CD1 180.000 0.000 0
3FG CONST_2 CA CB CG2 CD2 180.000 0.000 0
3FG CONST_3 CB CG2 CD2 CZ 0.000 0.000 0
3FG var_3 CG2 CD2 OD2 HD2 -89.979 20.000 1
3FG CONST_4 CG2 CD2 CZ CD1 0.000 0.000 0
3FG CONST_5 CD2 CZ CD1 OD1 180.000 0.000 0
3FG CONST_6 CZ CD1 CG1 CB 0.000 0.000 0
3FG var_4 CZ CD1 OD1 HD1 -90.249 20.000 1
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
3FG chir_01 CA N CB C 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
3FG plan-1 N 0.020
3FG plan-1 CA 0.020
3FG plan-1 HN1 0.020
3FG plan-1 HN2 0.020
3FG plan-2 CD1 0.020
3FG plan-2 OD1 0.020
3FG plan-2 CG1 0.020
3FG plan-2 CZ 0.020
3FG plan-2 CD2 0.020
3FG plan-2 CG2 0.020
3FG plan-2 CB 0.020
3FG plan-2 HG1 0.020
3FG plan-2 HZ 0.020
3FG plan-2 OD2 0.020
3FG plan-2 HG2 0.020
3FG plan-2 CA 0.020
3FG plan-3 C 0.020
3FG plan-3 CA 0.020
3FG plan-3 O 0.020
3FG plan-3 OXT 0.020
# ------------------------------------------------------
|
