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
|
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
AZS AZS 'O-DIAZOACETYL-L-SERINE ' peptide 18 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AZS
#
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
AZS N N NH2 0.000 0.000 0.000 0.000
AZS HN1 H H 0.000 0.679 -0.655 -0.370
AZS HN2 H H 0.000 0.204 0.992 -0.021
AZS CA C CH1 0.000 -1.268 -0.485 0.561
AZS HA H H 0.000 -1.303 -0.258 1.636
AZS CB C CH2 0.000 -2.436 0.208 -0.144
AZS HB1 H H 0.000 -3.359 -0.250 0.216
AZS HB2 H H 0.000 -2.333 0.022 -1.216
AZS OG O O2 -0.500 -2.478 1.664 0.103
AZS CH C C 0.000 -3.376 2.369 -0.407
AZS CI C C1 0.000 -3.405 3.748 -0.167
AZS HI H H 0.000 -2.654 4.202 0.457
AZS NJ N N 1.000 -4.304 4.452 -0.677
AZS NK N NS -1.000 -5.111 5.086 -1.135
AZS OH O O -0.500 -4.248 1.842 -1.133
AZS C C C 0.000 -1.370 -1.974 0.359
AZS O O OC -0.500 -2.154 -2.649 1.063
AZS OXT O OC -0.500 -0.671 -2.536 -0.513
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
AZS N n/a CA START
AZS HN1 N . .
AZS HN2 N . .
AZS CA N C .
AZS HA CA . .
AZS CB CA OG .
AZS HB1 CB . .
AZS HB2 CB . .
AZS OG CB CH .
AZS CH OG OH .
AZS CI CH NJ .
AZS HI CI . .
AZS NJ CI NK .
AZS NK NJ . .
AZS OH CH . .
AZS C CA . END
AZS O C . .
AZS 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
AZS O C deloc 1.250 0.020
AZS OXT C deloc 1.250 0.020
AZS C CA single 1.500 0.020
AZS HA CA single 1.099 0.020
AZS CA N single 1.450 0.020
AZS CB CA single 1.524 0.020
AZS HB1 CB single 1.092 0.020
AZS HB2 CB single 1.092 0.020
AZS OG CB single 1.426 0.020
AZS CH OG deloc 1.454 0.020
AZS OH CH deloc 1.220 0.020
AZS CI CH single 1.475 0.020
AZS HI CI single 1.077 0.020
AZS NJ CI double 1.260 0.020
AZS NK NJ double 1.295 0.020
AZS HN1 N single 1.010 0.020
AZS 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
AZS HN1 N HN2 120.000 3.000
AZS HN1 N CA 120.000 3.000
AZS HN2 N CA 120.000 3.000
AZS N CA HA 109.470 3.000
AZS N CA CB 109.470 3.000
AZS N CA C 109.470 3.000
AZS HA CA CB 108.340 3.000
AZS HA CA C 108.810 3.000
AZS CB CA C 109.470 3.000
AZS CA CB HB1 109.470 3.000
AZS CA CB HB2 109.470 3.000
AZS CA CB OG 109.470 3.000
AZS HB1 CB HB2 107.900 3.000
AZS HB1 CB OG 109.470 3.000
AZS HB2 CB OG 109.470 3.000
AZS CB OG CH 120.000 3.000
AZS OG CH CI 120.000 3.000
AZS OG CH OH 119.000 3.000
AZS CI CH OH 120.500 3.000
AZS CH CI HI 120.000 3.000
AZS CH CI NJ 120.000 3.000
AZS HI CI NJ 120.000 3.000
AZS CI NJ NK 120.000 3.000
AZS CA C O 118.500 3.000
AZS CA C OXT 118.500 3.000
AZS 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
AZS var_1 HN2 N CA C 175.000 20.000 1
AZS var_2 N CA CB OG -64.975 20.000 3
AZS var_3 CA CB OG CH 179.998 20.000 1
AZS var_4 CB OG CH OH -0.003 20.000 1
AZS var_5 OG CH CI NJ -179.961 20.000 1
AZS CONST_1 CH CI NJ NK -132.244 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
AZS 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
AZS plan-1 C 0.020
AZS plan-1 O 0.020
AZS plan-1 OXT 0.020
AZS plan-1 CA 0.020
AZS plan-2 N 0.020
AZS plan-2 CA 0.020
AZS plan-2 HN1 0.020
AZS plan-2 HN2 0.020
AZS plan-3 CH 0.020
AZS plan-3 OG 0.020
AZS plan-3 CI 0.020
AZS plan-3 OH 0.020
AZS plan-3 HI 0.020
AZS plan-4 CI 0.020
AZS plan-4 CH 0.020
AZS plan-4 NJ 0.020
AZS plan-4 HI 0.020
AZS plan-4 NK 0.020
# ------------------------------------------------------
|
