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
206
207
208
209
210
211
212
213
214
|
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
HIT HIT '2-(ALPHA-HYDROXYISOVALERYL) PROPIONI' non-polymer 25 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HIT
#
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
HIT O1 O OC -0.500 0.000 0.000 0.000
HIT C21 C C 0.000 -0.975 0.060 -0.781
HIT O22 O OC -0.500 -1.739 -0.908 -0.992
HIT CA2 C CH1 0.000 -1.373 1.290 -1.572
HIT HA2 H H 0.000 -1.864 0.959 -2.498
HIT C17 C CH3 0.000 -2.372 2.123 -0.774
HIT H173 H H 0.000 -2.041 3.129 -0.733
HIT H172 H H 0.000 -3.321 2.084 -1.244
HIT H171 H H 0.000 -2.450 1.737 0.209
HIT C13 C C 0.000 -0.162 2.144 -1.953
HIT O14 O O 0.000 0.534 2.697 -1.100
HIT CA1 C CH1 0.000 0.103 2.339 -3.445
HIT HA1 H H 0.000 -0.783 2.800 -3.902
HIT O25 O OH1 0.000 1.206 3.220 -3.601
HIT HO2 H H 0.000 1.806 2.866 -4.270
HIT C3 C CH1 0.000 0.389 1.005 -4.161
HIT H3 H H 0.000 -0.489 0.356 -4.037
HIT C9 C CH3 0.000 0.601 1.238 -5.660
HIT H93 H H 0.000 1.451 1.853 -5.807
HIT H92 H H 0.000 0.751 0.308 -6.146
HIT H91 H H 0.000 -0.253 1.714 -6.070
HIT C5 C CH3 0.000 1.607 0.275 -3.584
HIT H53 H H 0.000 1.757 -0.634 -4.107
HIT H52 H H 0.000 2.467 0.885 -3.686
HIT H51 H H 0.000 1.443 0.068 -2.558
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
HIT O1 n/a C21 START
HIT C21 O1 CA2 .
HIT O22 C21 . .
HIT CA2 C21 C13 .
HIT HA2 CA2 . .
HIT C17 CA2 H171 .
HIT H173 C17 . .
HIT H172 C17 . .
HIT H171 C17 . .
HIT C13 CA2 CA1 .
HIT O14 C13 . .
HIT CA1 C13 C3 .
HIT HA1 CA1 . .
HIT O25 CA1 HO2 .
HIT HO2 O25 . .
HIT C3 CA1 C5 .
HIT H3 C3 . .
HIT C9 C3 H91 .
HIT H93 C9 . .
HIT H92 C9 . .
HIT H91 C9 . .
HIT C5 C3 H51 .
HIT H53 C5 . .
HIT H52 C5 . .
HIT H51 C5 . END
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
HIT C3 CA1 single 1.524 0.020
HIT CA1 C13 single 1.500 0.020
HIT O25 CA1 single 1.432 0.020
HIT HA1 CA1 single 1.099 0.020
HIT C5 C3 single 1.524 0.020
HIT C9 C3 single 1.524 0.020
HIT H3 C3 single 1.099 0.020
HIT H51 C5 single 1.059 0.020
HIT H52 C5 single 1.059 0.020
HIT H53 C5 single 1.059 0.020
HIT H91 C9 single 1.059 0.020
HIT H92 C9 single 1.059 0.020
HIT H93 C9 single 1.059 0.020
HIT O14 C13 double 1.220 0.020
HIT C13 CA2 single 1.500 0.020
HIT C17 CA2 single 1.524 0.020
HIT CA2 C21 single 1.500 0.020
HIT HA2 CA2 single 1.099 0.020
HIT H171 C17 single 1.059 0.020
HIT H172 C17 single 1.059 0.020
HIT H173 C17 single 1.059 0.020
HIT O22 C21 deloc 1.250 0.020
HIT C21 O1 deloc 1.250 0.020
HIT HO2 O25 single 0.967 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
HIT O1 C21 O22 123.000 3.000
HIT O1 C21 CA2 118.500 3.000
HIT O22 C21 CA2 118.500 3.000
HIT C21 CA2 HA2 108.810 3.000
HIT C21 CA2 C17 109.470 3.000
HIT C21 CA2 C13 111.000 3.000
HIT HA2 CA2 C17 108.340 3.000
HIT HA2 CA2 C13 108.810 3.000
HIT C17 CA2 C13 109.470 3.000
HIT CA2 C17 H173 109.470 3.000
HIT CA2 C17 H172 109.470 3.000
HIT CA2 C17 H171 109.470 3.000
HIT H173 C17 H172 109.470 3.000
HIT H173 C17 H171 109.470 3.000
HIT H172 C17 H171 109.470 3.000
HIT CA2 C13 O14 120.500 3.000
HIT CA2 C13 CA1 120.000 3.000
HIT O14 C13 CA1 120.500 3.000
HIT C13 CA1 HA1 108.810 3.000
HIT C13 CA1 O25 109.470 3.000
HIT C13 CA1 C3 109.470 3.000
HIT HA1 CA1 O25 109.470 3.000
HIT HA1 CA1 C3 108.340 3.000
HIT O25 CA1 C3 109.470 3.000
HIT CA1 O25 HO2 109.470 3.000
HIT CA1 C3 H3 108.340 3.000
HIT CA1 C3 C9 111.000 3.000
HIT CA1 C3 C5 111.000 3.000
HIT H3 C3 C9 108.340 3.000
HIT H3 C3 C5 108.340 3.000
HIT C9 C3 C5 111.000 3.000
HIT C3 C9 H93 109.470 3.000
HIT C3 C9 H92 109.470 3.000
HIT C3 C9 H91 109.470 3.000
HIT H93 C9 H92 109.470 3.000
HIT H93 C9 H91 109.470 3.000
HIT H92 C9 H91 109.470 3.000
HIT C3 C5 H53 109.470 3.000
HIT C3 C5 H52 109.470 3.000
HIT C3 C5 H51 109.470 3.000
HIT H53 C5 H52 109.470 3.000
HIT H53 C5 H51 109.470 3.000
HIT H52 C5 H51 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
HIT var_1 O1 C21 CA2 C13 31.683 20.000 3
HIT var_2 C21 CA2 C17 H171 8.690 20.000 3
HIT var_3 C21 CA2 C13 CA1 118.767 20.000 3
HIT var_4 CA2 C13 CA1 C3 -61.814 20.000 3
HIT var_5 C13 CA1 O25 HO2 134.962 20.000 1
HIT var_6 C13 CA1 C3 C5 -59.472 20.000 3
HIT var_7 CA1 C3 C9 H91 -57.405 20.000 3
HIT var_8 CA1 C3 C5 H51 59.786 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
HIT chir_01 CA1 C3 C13 O25 negativ
HIT chir_02 C3 CA1 C5 C9 positiv
HIT chir_03 CA2 C13 C17 C21 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
HIT plan-1 C13 0.020
HIT plan-1 CA1 0.020
HIT plan-1 O14 0.020
HIT plan-1 CA2 0.020
HIT plan-2 C21 0.020
HIT plan-2 CA2 0.020
HIT plan-2 O22 0.020
HIT plan-2 O1 0.020
# ------------------------------------------------------
|
