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
|
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
MGN MGN '2-METHYL-GLUTAMINE ' peptide 22 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MGN
#
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
MGN N N NH2 0.000 0.000 0.000 0.000
MGN HN1 H H 0.000 0.972 0.015 0.276
MGN HN2 H H 0.000 -0.263 -0.399 -0.891
MGN CA C CT 0.000 -1.027 0.556 0.890
MGN CB2 C CH3 0.000 -1.671 1.775 0.228
MGN HB23 H H 0.000 -0.930 2.510 0.042
MGN HB22 H H 0.000 -2.118 1.486 -0.689
MGN HB21 H H 0.000 -2.412 2.177 0.869
MGN CB1 C CH2 0.000 -2.097 -0.502 1.159
MGN HB11 H H 0.000 -2.860 -0.086 1.821
MGN HB12 H H 0.000 -1.638 -1.371 1.635
MGN CG C CH2 0.000 -2.742 -0.923 -0.163
MGN HG1 H H 0.000 -1.977 -1.336 -0.824
MGN HG2 H H 0.000 -3.200 -0.053 -0.638
MGN CD C C 0.000 -3.796 -1.966 0.100
MGN OE1 O O 0.000 -4.011 -2.337 1.236
MGN NE2 N NH2 0.000 -4.501 -2.487 -0.922
MGN HE22 H H 0.000 -4.326 -2.180 -1.871
MGN HE21 H H 0.000 -5.211 -3.188 -0.748
MGN C C C 0.000 -0.392 0.971 2.192
MGN O O OC -0.500 -1.056 0.933 3.252
MGN OXT O OC -0.500 0.800 1.351 2.214
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
MGN N n/a CA START
MGN HN1 N . .
MGN HN2 N . .
MGN CA N C .
MGN CB2 CA HB21 .
MGN HB23 CB2 . .
MGN HB22 CB2 . .
MGN HB21 CB2 . .
MGN CB1 CA CG .
MGN HB11 CB1 . .
MGN HB12 CB1 . .
MGN CG CB1 CD .
MGN HG1 CG . .
MGN HG2 CG . .
MGN CD CG NE2 .
MGN OE1 CD . .
MGN NE2 CD HE21 .
MGN HE22 NE2 . .
MGN HE21 NE2 . .
MGN C CA . END
MGN O C . .
MGN 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
MGN CA N single 1.462 0.020
MGN CB1 CA single 1.524 0.020
MGN CB2 CA single 1.524 0.020
MGN C CA single 1.507 0.020
MGN CG CB1 single 1.524 0.020
MGN HB11 CB1 single 1.092 0.020
MGN HB12 CB1 single 1.092 0.020
MGN HB21 CB2 single 1.059 0.020
MGN HB22 CB2 single 1.059 0.020
MGN HB23 CB2 single 1.059 0.020
MGN CD CG single 1.510 0.020
MGN HG1 CG single 1.092 0.020
MGN HG2 CG single 1.092 0.020
MGN OE1 CD double 1.220 0.020
MGN NE2 CD single 1.332 0.020
MGN O C deloc 1.250 0.020
MGN OXT C deloc 1.250 0.020
MGN HN1 N single 1.010 0.020
MGN HN2 N single 1.010 0.020
MGN HE21 NE2 single 1.010 0.020
MGN HE22 NE2 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
MGN HN1 N HN2 120.000 3.000
MGN HN1 N CA 120.000 3.000
MGN HN2 N CA 120.000 3.000
MGN N CA CB2 109.500 3.000
MGN N CA CB1 109.500 3.000
MGN N CA C 109.500 3.000
MGN CB2 CA CB1 111.000 3.000
MGN CB2 CA C 109.470 3.000
MGN CB1 CA C 109.470 3.000
MGN CA CB2 HB23 109.470 3.000
MGN CA CB2 HB22 109.470 3.000
MGN CA CB2 HB21 109.470 3.000
MGN HB23 CB2 HB22 109.470 3.000
MGN HB23 CB2 HB21 109.470 3.000
MGN HB22 CB2 HB21 109.470 3.000
MGN CA CB1 HB11 109.470 3.000
MGN CA CB1 HB12 109.470 3.000
MGN CA CB1 CG 111.000 3.000
MGN HB11 CB1 HB12 107.900 3.000
MGN HB11 CB1 CG 109.470 3.000
MGN HB12 CB1 CG 109.470 3.000
MGN CB1 CG HG1 109.470 3.000
MGN CB1 CG HG2 109.470 3.000
MGN CB1 CG CD 109.470 3.000
MGN HG1 CG HG2 107.900 3.000
MGN HG1 CG CD 109.470 3.000
MGN HG2 CG CD 109.470 3.000
MGN CG CD OE1 120.500 3.000
MGN CG CD NE2 116.500 3.000
MGN OE1 CD NE2 123.000 3.000
MGN CD NE2 HE22 120.000 3.000
MGN CD NE2 HE21 120.000 3.000
MGN HE22 NE2 HE21 120.000 3.000
MGN CA C O 118.500 3.000
MGN CA C OXT 118.500 3.000
MGN 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
MGN var_1 HN2 N CA C 175.000 20.000 1
MGN var_2 N CA CB2 HB21 -179.976 20.000 1
MGN var_3 N CA CB1 CG -59.947 20.000 1
MGN var_4 CA CB1 CG CD 179.964 20.000 3
MGN var_5 CB1 CG CD NE2 179.927 20.000 3
MGN CONST_1 CG CD NE2 HE21 180.000 0.000 0
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
MGN chir_01 CA N CB1 CB2 positiv
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
MGN plan-1 N 0.020
MGN plan-1 CA 0.020
MGN plan-1 HN1 0.020
MGN plan-1 HN2 0.020
MGN plan-2 CD 0.020
MGN plan-2 CG 0.020
MGN plan-2 OE1 0.020
MGN plan-2 NE2 0.020
MGN plan-2 HE22 0.020
MGN plan-2 HE21 0.020
MGN plan-3 NE2 0.020
MGN plan-3 CD 0.020
MGN plan-3 HE21 0.020
MGN plan-3 HE22 0.020
MGN plan-4 C 0.020
MGN plan-4 CA 0.020
MGN plan-4 O 0.020
MGN plan-4 OXT 0.020
# ------------------------------------------------------
|
