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
|
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
UAL UAL '(2Z)-2-amino-3-(carbamoylamino)prop-' non-polymer 16 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UAL
#
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
UAL OXT O OC -0.500 0.000 0.000 0.000
UAL C C C 0.000 -1.131 -0.534 -0.004
UAL O O OC -0.500 -1.235 -1.780 -0.003
UAL CA C C 0.000 -2.333 0.300 -0.002
UAL N N NH2 0.000 -2.216 1.704 -0.002
UAL H5 H H 0.000 -3.044 2.308 -0.001
UAL HN H H 0.000 -1.301 2.164 -0.003
UAL CB C C1 0.000 -3.553 -0.276 -0.002
UAL HB H H 0.000 -3.642 -1.349 -0.002
UAL N1 N NH1 0.000 -4.687 0.511 0.000
UAL H6 H H 0.000 -4.603 1.517 0.001
UAL C1 C C 0.000 -5.905 -0.065 0.001
UAL O2 O O 0.000 -6.006 -1.276 0.002
UAL N2 N NH2 0.000 -7.013 0.703 0.003
UAL HN2A H H 0.000 -6.934 1.713 0.003
UAL HN2 H H 0.000 -7.931 0.276 0.003
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
UAL OXT n/a C START
UAL C OXT CA .
UAL O C . .
UAL CA C CB .
UAL N CA HN .
UAL H5 N . .
UAL HN N . .
UAL CB CA N1 .
UAL HB CB . .
UAL N1 CB C1 .
UAL H6 N1 . .
UAL C1 N1 N2 .
UAL O2 C1 . .
UAL N2 C1 HN2 .
UAL HN2A N2 . .
UAL HN2 N2 . 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
UAL O C deloc 1.250 0.020
UAL C OXT deloc 1.250 0.020
UAL N CA single 1.332 0.020
UAL HN N single 1.010 0.020
UAL O2 C1 double 1.220 0.020
UAL C1 N1 single 1.330 0.020
UAL N1 CB single 1.330 0.020
UAL N2 C1 single 1.332 0.020
UAL HN2 N2 single 1.010 0.020
UAL HN2A N2 single 1.010 0.020
UAL CA C single 1.460 0.020
UAL CB CA double 1.340 0.020
UAL HB CB single 1.077 0.020
UAL H5 N single 1.010 0.020
UAL H6 N1 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
UAL OXT C O 123.000 3.000
UAL OXT C CA 120.000 3.000
UAL O C CA 120.000 3.000
UAL C CA N 120.000 3.000
UAL C CA CB 120.000 3.000
UAL N CA CB 120.000 3.000
UAL CA N H5 120.000 3.000
UAL CA N HN 120.000 3.000
UAL H5 N HN 120.000 3.000
UAL CA CB HB 120.000 3.000
UAL CA CB N1 120.000 3.000
UAL HB CB N1 120.000 3.000
UAL CB N1 H6 120.000 3.000
UAL CB N1 C1 120.000 3.000
UAL H6 N1 C1 120.000 3.000
UAL N1 C1 O2 123.000 3.000
UAL N1 C1 N2 120.000 3.000
UAL O2 C1 N2 123.000 3.000
UAL C1 N2 HN2A 120.000 3.000
UAL C1 N2 HN2 120.000 3.000
UAL HN2A N2 HN2 120.000 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
UAL var_1 OXT C CA CB -179.757 20.000 1
UAL CONST_1 C CA N HN 0.000 0.000 0
UAL CONST_2 C CA CB N1 179.997 0.000 0
UAL var_2 CA CB N1 C1 -180.000 20.000 1
UAL CONST_3 CB N1 C1 N2 180.000 0.000 0
UAL CONST_4 N1 C1 N2 HN2 180.000 0.000 0
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
UAL plan-1 C 0.020
UAL plan-1 O 0.020
UAL plan-1 CA 0.020
UAL plan-1 OXT 0.020
UAL plan-2 N 0.020
UAL plan-2 CA 0.020
UAL plan-2 HN 0.020
UAL plan-2 H5 0.020
UAL plan-3 C1 0.020
UAL plan-3 N1 0.020
UAL plan-3 N2 0.020
UAL plan-3 O2 0.020
UAL plan-3 H6 0.020
UAL plan-3 HN2A 0.020
UAL plan-3 HN2 0.020
UAL plan-4 N1 0.020
UAL plan-4 C1 0.020
UAL plan-4 CB 0.020
UAL plan-4 H6 0.020
UAL plan-4 HB 0.020
UAL plan-5 N2 0.020
UAL plan-5 C1 0.020
UAL plan-5 HN2 0.020
UAL plan-5 HN2A 0.020
UAL plan-6 CA 0.020
UAL plan-6 C 0.020
UAL plan-6 N 0.020
UAL plan-6 CB 0.020
UAL plan-6 N1 0.020
UAL plan-6 HB 0.020
UAL plan-6 H5 0.020
UAL plan-6 HN 0.020
UAL plan-6 H6 0.020
# ------------------------------------------------------
|
