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
|
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
ME0 ME0 'hydroxy-L-methionine ' peptide 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ME0
#
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
ME0 N N NH2 0.000 0.000 0.000 0.000
ME0 HN1 H H 0.000 0.900 0.035 0.465
ME0 HN2 H H 0.000 -0.397 -0.899 -0.247
ME0 CA C CH1 0.000 -0.722 1.241 -0.313
ME0 HA H H 0.000 -0.796 1.356 -1.404
ME0 CB C CH2 0.000 -2.126 1.181 0.290
ME0 HB H H 0.000 -2.629 2.138 0.134
ME0 HBA H H 0.000 -2.053 0.980 1.360
ME0 CG C CH2 0.000 -2.925 0.066 -0.388
ME0 HG H H 0.000 -2.420 -0.889 -0.232
ME0 HGA H H 0.000 -2.996 0.269 -1.458
ME0 SD S S2 0.000 -4.591 -0.005 0.327
ME0 CE C CH2 0.000 -5.370 -1.363 -0.588
ME0 HE H H 0.000 -5.148 -1.258 -1.652
ME0 H7 H H 0.000 -6.451 -1.329 -0.438
ME0 OF O OH1 0.000 -4.860 -2.611 -0.115
ME0 H8 H H 0.000 -5.277 -3.334 -0.602
ME0 C C C 0.000 0.025 2.415 0.265
ME0 O O OC -0.500 0.846 2.240 1.193
ME0 OXT O OC -0.500 -0.181 3.567 -0.178
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
ME0 N n/a CA START
ME0 HN1 N . .
ME0 HN2 N . .
ME0 CA N C .
ME0 HA CA . .
ME0 CB CA CG .
ME0 HB CB . .
ME0 HBA CB . .
ME0 CG CB SD .
ME0 HG CG . .
ME0 HGA CG . .
ME0 SD CG CE .
ME0 CE SD OF .
ME0 HE CE . .
ME0 H7 CE . .
ME0 OF CE H8 .
ME0 H8 OF . .
ME0 C CA . END
ME0 O C . .
ME0 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
ME0 C CA single 1.500 0.020
ME0 O C deloc 1.250 0.020
ME0 CA N single 1.450 0.020
ME0 CB CA single 1.524 0.020
ME0 CE SD single 1.762 0.020
ME0 SD CG single 1.762 0.020
ME0 OF CE single 1.432 0.020
ME0 CG CB single 1.524 0.020
ME0 OXT C deloc 1.250 0.020
ME0 HA CA single 1.099 0.020
ME0 HB CB single 1.092 0.020
ME0 HBA CB single 1.092 0.020
ME0 HE CE single 1.092 0.020
ME0 H7 CE single 1.092 0.020
ME0 H8 OF single 0.967 0.020
ME0 HG CG single 1.092 0.020
ME0 HGA CG single 1.092 0.020
ME0 HN1 N single 1.010 0.020
ME0 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
ME0 HN1 N HN2 120.000 3.000
ME0 HN1 N CA 120.000 3.000
ME0 HN2 N CA 120.000 3.000
ME0 N CA HA 109.470 3.000
ME0 N CA CB 109.470 3.000
ME0 N CA C 109.470 3.000
ME0 HA CA CB 108.340 3.000
ME0 HA CA C 108.810 3.000
ME0 CB CA C 109.470 3.000
ME0 CA CB HB 109.470 3.000
ME0 CA CB HBA 109.470 3.000
ME0 CA CB CG 111.000 3.000
ME0 HB CB HBA 107.900 3.000
ME0 HB CB CG 109.470 3.000
ME0 HBA CB CG 109.470 3.000
ME0 CB CG HG 109.470 3.000
ME0 CB CG HGA 109.470 3.000
ME0 CB CG SD 109.500 3.000
ME0 HG CG HGA 107.900 3.000
ME0 HG CG SD 109.500 3.000
ME0 HGA CG SD 109.500 3.000
ME0 CG SD CE 102.979 3.000
ME0 SD CE HE 109.500 3.000
ME0 SD CE H7 109.500 3.000
ME0 SD CE OF 109.500 3.000
ME0 HE CE H7 107.900 3.000
ME0 HE CE OF 109.470 3.000
ME0 H7 CE OF 109.470 3.000
ME0 CE OF H8 109.470 3.000
ME0 CA C O 118.500 3.000
ME0 CA C OXT 118.500 3.000
ME0 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
ME0 var_1 HN2 N CA C 175.000 20.000 1
ME0 var_2 N CA CB CG -64.977 20.000 3
ME0 var_3 CA CB CG SD -179.996 20.000 3
ME0 var_4 CB CG SD CE -179.995 20.000 1
ME0 var_5 CG SD CE OF 75.013 20.000 1
ME0 var_6 SD CE OF H8 179.928 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
ME0 chir_01 CA C N CB 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
ME0 plan-1 C 0.020
ME0 plan-1 O 0.020
ME0 plan-1 CA 0.020
ME0 plan-1 OXT 0.020
ME0 plan-2 N 0.020
ME0 plan-2 CA 0.020
ME0 plan-2 HN1 0.020
ME0 plan-2 HN2 0.020
# ------------------------------------------------------
|
