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
|
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
PRS PRS 'THIOPROLINE ' non-polymer 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRS
#
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
PRS OXT O OC -0.500 0.000 0.000 0.000
PRS C C C 0.000 -1.186 0.391 0.069
PRS O O OC -0.500 -1.477 1.386 0.771
PRS CA C CH1 0.000 -2.267 -0.335 -0.689
PRS HA H H 0.000 -2.001 -1.398 -0.772
PRS N N NH1 0.000 -3.543 -0.209 0.037
PRS H H H 0.000 -3.642 0.152 0.975
PRS CB C CH2 0.000 -2.394 0.274 -2.110
PRS HB2 H H 0.000 -1.810 -0.258 -2.864
PRS HB3 H H 0.000 -2.152 1.339 -2.149
PRS SG S S2 0.000 -4.191 0.038 -2.440
PRS CD C CH2 0.000 -4.670 -0.692 -0.817
PRS HD2 H H 0.000 -4.689 -1.784 -0.813
PRS HD3 H H 0.000 -5.615 -0.312 -0.424
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
PRS OXT n/a C START
PRS C OXT CA .
PRS O C . .
PRS CA C CB .
PRS HA CA . .
PRS N CA H .
PRS H N . .
PRS CB CA SG .
PRS HB2 CB . .
PRS HB3 CB . .
PRS SG CB CD .
PRS CD SG HD3 .
PRS HD2 CD . .
PRS HD3 CD . END
PRS N CD . 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
PRS N CD single 1.450 0.020
PRS N CA single 1.450 0.020
PRS H N single 1.010 0.020
PRS CD SG single 1.762 0.020
PRS HD3 CD single 1.092 0.020
PRS HD2 CD single 1.092 0.020
PRS CB CA single 1.524 0.020
PRS CA C single 1.500 0.020
PRS HA CA single 1.099 0.020
PRS SG CB single 1.762 0.020
PRS HB2 CB single 1.092 0.020
PRS HB3 CB single 1.092 0.020
PRS O C deloc 1.250 0.020
PRS C OXT 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
PRS OXT C O 123.000 3.000
PRS OXT C CA 118.500 3.000
PRS O C CA 118.500 3.000
PRS C CA HA 108.810 3.000
PRS C CA N 111.600 3.000
PRS C CA CB 109.470 3.000
PRS HA CA N 108.550 3.000
PRS HA CA CB 108.340 3.000
PRS N CA CB 110.000 3.000
PRS CA N H 118.500 3.000
PRS CA N CD 120.000 3.000
PRS H N CD 118.500 3.000
PRS CA CB HB2 109.470 3.000
PRS CA CB HB3 109.470 3.000
PRS CA CB SG 109.500 3.000
PRS HB2 CB HB3 107.900 3.000
PRS HB2 CB SG 109.500 3.000
PRS HB3 CB SG 109.500 3.000
PRS CB SG CD 98.404 3.000
PRS SG CD HD2 109.500 3.000
PRS SG CD HD3 109.500 3.000
PRS SG CD N 109.500 3.000
PRS HD2 CD HD3 107.900 3.000
PRS HD2 CD N 109.470 3.000
PRS HD3 CD N 109.470 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
PRS var_1 OXT C CA CB -88.852 20.000 3
PRS var_2 C CA N CD 180.000 20.000 3
PRS var_3 CA N CD SG -30.000 20.000 3
PRS var_4 C CA CB SG -150.000 20.000 3
PRS var_5 CA CB SG CD 0.000 20.000 1
PRS var_6 CB SG CD N 30.000 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
PRS 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
PRS plan-1 N 0.020
PRS plan-1 CD 0.020
PRS plan-1 CA 0.020
PRS plan-1 H 0.020
PRS plan-2 C 0.020
PRS plan-2 CA 0.020
PRS plan-2 O 0.020
PRS plan-2 OXT 0.020
# ------------------------------------------------------
|
