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
|
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
SUI SUI '(3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)AC' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SUI
#
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
SUI OXT O OC -0.500 0.000 0.000 0.000
SUI C C C 0.000 -1.197 0.162 0.325
SUI O O OC -0.500 -1.607 1.296 0.658
SUI C2A C CH2 0.000 -2.145 -1.009 0.316
SUI H2A H H 0.000 -1.784 -1.774 1.008
SUI H2B H H 0.000 -2.198 -1.427 -0.691
SUI N2 N N 0.000 -3.476 -0.562 0.732
SUI CG C C 0.000 -4.395 -0.121 -0.135
SUI OD O O 0.000 -4.246 -0.037 -1.336
SUI CB C CH2 0.000 -5.651 0.257 0.620
SUI HB2 H H 0.000 -6.512 -0.346 0.322
SUI HB1 H H 0.000 -5.896 1.316 0.513
SUI C1 C C 0.000 -3.875 -0.564 2.013
SUI O1 O O 0.000 -3.203 -0.923 2.956
SUI C1A C CH1 0.000 -5.293 -0.044 2.089
SUI H1A H H 0.000 -5.964 -0.811 2.500
SUI N N NH2 0.000 -5.352 1.180 2.898
SUI H H H 0.000 -6.031 1.266 3.645
SUI HN H H 0.000 -4.715 1.946 2.714
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
SUI OXT n/a C START
SUI C OXT C2A .
SUI O C . .
SUI C2A C N2 .
SUI H2A C2A . .
SUI H2B C2A . .
SUI N2 C2A C1 .
SUI CG N2 CB .
SUI OD CG . .
SUI CB CG HB1 .
SUI HB2 CB . .
SUI HB1 CB . .
SUI C1 N2 C1A .
SUI O1 C1 . .
SUI C1A C1 N .
SUI H1A C1A . .
SUI N C1A HN .
SUI H N . .
SUI HN N . END
SUI C1A CB . 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
SUI N C1A single 1.450 0.020
SUI HN N single 1.010 0.020
SUI H N single 1.010 0.020
SUI C1A CB single 1.524 0.020
SUI C1A C1 single 1.500 0.020
SUI H1A C1A single 1.099 0.020
SUI CB CG single 1.510 0.020
SUI HB1 CB single 1.092 0.020
SUI HB2 CB single 1.092 0.020
SUI OD CG double 1.220 0.020
SUI CG N2 single 1.330 0.020
SUI O1 C1 double 1.220 0.020
SUI C1 N2 single 1.330 0.020
SUI N2 C2A single 1.455 0.020
SUI C2A C single 1.510 0.020
SUI H2A C2A single 1.092 0.020
SUI H2B C2A single 1.092 0.020
SUI O C deloc 1.250 0.020
SUI 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
SUI OXT C O 123.000 3.000
SUI OXT C C2A 118.500 3.000
SUI O C C2A 118.500 3.000
SUI C C2A H2A 109.470 3.000
SUI C C2A H2B 109.470 3.000
SUI C C2A N2 109.500 3.000
SUI H2A C2A H2B 107.900 3.000
SUI H2A C2A N2 109.470 3.000
SUI H2B C2A N2 109.470 3.000
SUI C2A N2 CG 127.000 3.000
SUI C2A N2 C1 127.000 3.000
SUI CG N2 C1 120.000 3.000
SUI N2 CG OD 123.000 3.000
SUI N2 CG CB 116.500 3.000
SUI OD CG CB 120.500 3.000
SUI CG CB HB2 109.470 3.000
SUI CG CB HB1 109.470 3.000
SUI CG CB C1A 109.470 3.000
SUI HB2 CB HB1 107.900 3.000
SUI HB2 CB C1A 109.470 3.000
SUI HB1 CB C1A 109.470 3.000
SUI N2 C1 O1 123.000 3.000
SUI N2 C1 C1A 116.500 3.000
SUI O1 C1 C1A 120.500 3.000
SUI C1 C1A H1A 108.810 3.000
SUI C1 C1A N 109.470 3.000
SUI C1 C1A CB 109.470 3.000
SUI H1A C1A N 109.470 3.000
SUI H1A C1A CB 108.340 3.000
SUI N C1A CB 109.470 3.000
SUI C1A N H 120.000 3.000
SUI C1A N HN 120.000 3.000
SUI H N HN 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
SUI var_1 OXT C C2A N2 -179.996 20.000 3
SUI var_2 C C2A N2 C1 -90.177 20.000 1
SUI CONST_1 C2A N2 CG CB 180.000 0.000 0
SUI var_3 N2 CG CB C1A 0.000 20.000 3
SUI CONST_2 C2A N2 C1 C1A 180.000 0.000 0
SUI var_4 N2 C1 C1A N -120.000 20.000 3
SUI var_5 C1 C1A CB CG 0.000 20.000 3
SUI var_6 C1 C1A N HN 50.262 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
SUI chir_01 C1A N CB C1 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
SUI plan-1 N 0.020
SUI plan-1 C1A 0.020
SUI plan-1 HN 0.020
SUI plan-1 H 0.020
SUI plan-2 CG 0.020
SUI plan-2 CB 0.020
SUI plan-2 OD 0.020
SUI plan-2 N2 0.020
SUI plan-3 C1 0.020
SUI plan-3 C1A 0.020
SUI plan-3 O1 0.020
SUI plan-3 N2 0.020
SUI plan-4 N2 0.020
SUI plan-4 CG 0.020
SUI plan-4 C1 0.020
SUI plan-4 C2A 0.020
SUI plan-5 C 0.020
SUI plan-5 C2A 0.020
SUI plan-5 O 0.020
SUI plan-5 OXT 0.020
# ------------------------------------------------------
|
