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
|
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
ASL ASL 'ASPARTIC ACID-4-CARBOXYETHYL ESTER ' peptide 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASL
#
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
ASL N N NH2 0.000 0.000 0.000 0.000
ASL HN1 H H 0.000 0.788 -0.347 0.534
ASL HN2 H H 0.000 -0.014 0.971 -0.290
ASL CA C CH1 0.000 -1.111 -0.896 -0.350
ASL HCA H H 0.000 -1.265 -0.880 -1.438
ASL CB C CH2 0.000 -2.386 -0.425 0.351
ASL HB1 H H 0.000 -2.205 -0.356 1.426
ASL HB2 H H 0.000 -3.189 -1.140 0.163
ASL CG C C 0.000 -2.782 0.929 -0.180
ASL OD2 O O -0.500 -2.088 1.480 -1.064
ASL OD1 O O2 -0.500 -3.803 1.500 0.261
ASL C2 C CH1 0.000 -4.259 2.846 -0.220
ASL HC2 H H 0.000 -3.944 2.969 -1.266
ASL C3 C CH3 0.000 -3.595 3.939 0.621
ASL HC33 H H 0.000 -2.542 3.834 0.572
ASL HC32 H H 0.000 -3.872 4.891 0.247
ASL HC31 H H 0.000 -3.911 3.851 1.629
ASL C1 C C 0.000 -5.756 2.996 -0.148
ASL O1 O OC -0.500 -6.307 4.012 -0.627
ASL O2 O OC -0.500 -6.449 2.105 0.391
ASL C C C 0.000 -0.784 -2.299 0.091
ASL O O OC -0.500 0.089 -2.491 0.966
ASL OXT O OC -0.500 -1.385 -3.271 -0.417
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
ASL N n/a CA START
ASL HN1 N . .
ASL HN2 N . .
ASL CA N C .
ASL HCA CA . .
ASL CB CA CG .
ASL HB1 CB . .
ASL HB2 CB . .
ASL CG CB OD1 .
ASL OD2 CG . .
ASL OD1 CG C2 .
ASL C2 OD1 C1 .
ASL HC2 C2 . .
ASL C3 C2 HC31 .
ASL HC33 C3 . .
ASL HC32 C3 . .
ASL HC31 C3 . .
ASL C1 C2 O2 .
ASL O1 C1 . .
ASL O2 C1 . .
ASL C CA . END
ASL O C . .
ASL 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
ASL CA N single 1.450 0.020
ASL C CA single 1.500 0.020
ASL CB CA single 1.524 0.020
ASL HCA CA single 1.099 0.020
ASL O C deloc 1.250 0.020
ASL OXT C deloc 1.250 0.020
ASL CG CB single 1.510 0.020
ASL HB1 CB single 1.092 0.020
ASL HB2 CB single 1.092 0.020
ASL OD1 CG deloc 1.454 0.020
ASL OD2 CG deloc 1.220 0.020
ASL C2 OD1 single 1.426 0.020
ASL C3 C2 single 1.524 0.020
ASL HC31 C3 single 1.059 0.020
ASL HC32 C3 single 1.059 0.020
ASL HC33 C3 single 1.059 0.020
ASL C1 C2 single 1.500 0.020
ASL HC2 C2 single 1.099 0.020
ASL O1 C1 deloc 1.250 0.020
ASL O2 C1 deloc 1.250 0.020
ASL HN1 N single 1.010 0.020
ASL 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
ASL HN1 N HN2 120.000 3.000
ASL HN1 N CA 120.000 3.000
ASL HN2 N CA 120.000 3.000
ASL N CA HCA 109.470 3.000
ASL N CA CB 109.470 3.000
ASL N CA C 109.470 3.000
ASL HCA CA CB 108.340 3.000
ASL HCA CA C 108.810 3.000
ASL CB CA C 109.470 3.000
ASL CA CB HB1 109.470 3.000
ASL CA CB HB2 109.470 3.000
ASL CA CB CG 109.470 3.000
ASL HB1 CB HB2 107.900 3.000
ASL HB1 CB CG 109.470 3.000
ASL HB2 CB CG 109.470 3.000
ASL CB CG OD2 120.500 3.000
ASL CB CG OD1 120.000 3.000
ASL OD2 CG OD1 119.000 3.000
ASL CG OD1 C2 111.800 3.000
ASL OD1 C2 HC2 109.470 3.000
ASL OD1 C2 C3 109.470 3.000
ASL OD1 C2 C1 109.470 3.000
ASL HC2 C2 C3 108.340 3.000
ASL HC2 C2 C1 108.810 3.000
ASL C3 C2 C1 109.470 3.000
ASL C2 C3 HC33 109.470 3.000
ASL C2 C3 HC32 109.470 3.000
ASL C2 C3 HC31 109.470 3.000
ASL HC33 C3 HC32 109.470 3.000
ASL HC33 C3 HC31 109.470 3.000
ASL HC32 C3 HC31 109.470 3.000
ASL C2 C1 O1 118.500 3.000
ASL C2 C1 O2 118.500 3.000
ASL O1 C1 O2 123.000 3.000
ASL CA C O 118.500 3.000
ASL CA C OXT 118.500 3.000
ASL 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
ASL var_1 HN2 N CA C 175.000 20.000 1
ASL var_2 N CA CB CG 64.983 20.000 3
ASL var_3 CA CB CG OD1 179.998 20.000 3
ASL var_4 CB CG OD1 C2 -179.944 20.000 1
ASL var_5 CG OD1 C2 C1 149.416 20.000 1
ASL var_6 OD1 C2 C3 HC31 -63.257 20.000 3
ASL var_7 OD1 C2 C1 O2 6.622 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
ASL chir_01 CA N C CB negativ
ASL chir_02 C2 OD1 C3 C1 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
ASL plan-1 N 0.020
ASL plan-1 CA 0.020
ASL plan-1 HN1 0.020
ASL plan-1 HN2 0.020
ASL plan-2 C 0.020
ASL plan-2 CA 0.020
ASL plan-2 O 0.020
ASL plan-2 OXT 0.020
ASL plan-3 CG 0.020
ASL plan-3 CB 0.020
ASL plan-3 OD1 0.020
ASL plan-3 OD2 0.020
ASL plan-4 C1 0.020
ASL plan-4 C2 0.020
ASL plan-4 O1 0.020
ASL plan-4 O2 0.020
# ------------------------------------------------------
|
