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
215
216
217
218
219
|
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
PHL PHL 'L-PHENYLALANINOL ' non-polymer 24 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHL
#
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
PHL O O OH1 0.000 0.000 0.000 0.000
PHL HO H H 0.000 0.851 -0.121 -0.443
PHL C C CH2 0.000 -1.057 -0.158 -0.949
PHL HC1 H H 0.000 -1.009 -1.159 -1.383
PHL HC2 H H 0.000 -0.948 0.586 -1.741
PHL CA C CH1 0.000 -2.404 0.033 -0.249
PHL HA H H 0.000 -2.475 -0.656 0.604
PHL N N NH2 0.000 -2.515 1.417 0.230
PHL H2 H H 0.000 -2.636 1.609 1.217
PHL H H H 0.000 -2.471 2.190 -0.425
PHL CB C CH2 0.000 -3.537 -0.258 -1.235
PHL HB2 H H 0.000 -3.403 -1.255 -1.659
PHL HB3 H H 0.000 -3.519 0.483 -2.037
PHL CG C CR6 0.000 -4.859 -0.190 -0.516
PHL CD2 C CR16 0.000 -5.390 -1.327 0.063
PHL HD2 H H 0.000 -4.856 -2.267 0.000
PHL CE2 C CR16 0.000 -6.603 -1.265 0.724
PHL HE2 H H 0.000 -7.018 -2.155 1.179
PHL CZ C CR16 0.000 -7.285 -0.066 0.804
PHL HZ H H 0.000 -8.234 -0.016 1.324
PHL CE1 C CR16 0.000 -6.757 1.071 0.220
PHL HE1 H H 0.000 -7.293 2.009 0.279
PHL CD1 C CR16 0.000 -5.544 1.008 -0.440
PHL HD1 H H 0.000 -5.130 1.899 -0.898
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
PHL O n/a C START
PHL HO O . .
PHL C O CA .
PHL HC1 C . .
PHL HC2 C . .
PHL CA C CB .
PHL HA CA . .
PHL N CA H .
PHL H2 N . .
PHL H N . .
PHL CB CA CG .
PHL HB2 CB . .
PHL HB3 CB . .
PHL CG CB CD2 .
PHL CD2 CG CE2 .
PHL HD2 CD2 . .
PHL CE2 CD2 CZ .
PHL HE2 CE2 . .
PHL CZ CE2 CE1 .
PHL HZ CZ . .
PHL CE1 CZ CD1 .
PHL HE1 CE1 . .
PHL CD1 CE1 HD1 .
PHL HD1 CD1 . END
PHL CG CD1 . 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
PHL N CA single 1.450 0.020
PHL H N single 1.010 0.020
PHL H2 N single 1.010 0.020
PHL CA C single 1.524 0.020
PHL CB CA single 1.524 0.020
PHL HA CA single 1.099 0.020
PHL C O single 1.432 0.020
PHL HC1 C single 1.092 0.020
PHL HC2 C single 1.092 0.020
PHL HO O single 0.967 0.020
PHL CG CB single 1.511 0.020
PHL HB2 CB single 1.092 0.020
PHL HB3 CB single 1.092 0.020
PHL CG CD1 double 1.390 0.020
PHL CD2 CG single 1.390 0.020
PHL CD1 CE1 single 1.390 0.020
PHL HD1 CD1 single 1.083 0.020
PHL CE2 CD2 double 1.390 0.020
PHL HD2 CD2 single 1.083 0.020
PHL CE1 CZ double 1.390 0.020
PHL HE1 CE1 single 1.083 0.020
PHL CZ CE2 single 1.390 0.020
PHL HE2 CE2 single 1.083 0.020
PHL HZ CZ single 1.083 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
PHL HO O C 109.470 3.000
PHL O C HC1 109.470 3.000
PHL O C HC2 109.470 3.000
PHL O C CA 109.470 3.000
PHL HC1 C HC2 107.900 3.000
PHL HC1 C CA 109.470 3.000
PHL HC2 C CA 109.470 3.000
PHL C CA HA 108.340 3.000
PHL C CA N 109.470 3.000
PHL C CA CB 109.470 3.000
PHL HA CA N 109.470 3.000
PHL HA CA CB 108.340 3.000
PHL N CA CB 109.470 3.000
PHL CA N H2 120.000 3.000
PHL CA N H 120.000 3.000
PHL H2 N H 120.000 3.000
PHL CA CB HB2 109.470 3.000
PHL CA CB HB3 109.470 3.000
PHL CA CB CG 109.470 3.000
PHL HB2 CB HB3 107.900 3.000
PHL HB2 CB CG 109.470 3.000
PHL HB3 CB CG 109.470 3.000
PHL CB CG CD2 120.000 3.000
PHL CB CG CD1 120.000 3.000
PHL CD2 CG CD1 120.000 3.000
PHL CG CD2 HD2 120.000 3.000
PHL CG CD2 CE2 120.000 3.000
PHL HD2 CD2 CE2 120.000 3.000
PHL CD2 CE2 HE2 120.000 3.000
PHL CD2 CE2 CZ 120.000 3.000
PHL HE2 CE2 CZ 120.000 3.000
PHL CE2 CZ HZ 120.000 3.000
PHL CE2 CZ CE1 120.000 3.000
PHL HZ CZ CE1 120.000 3.000
PHL CZ CE1 HE1 120.000 3.000
PHL CZ CE1 CD1 120.000 3.000
PHL HE1 CE1 CD1 120.000 3.000
PHL CE1 CD1 HD1 120.000 3.000
PHL CE1 CD1 CG 120.000 3.000
PHL HD1 CD1 CG 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
PHL var_1 HO O C CA 179.948 20.000 1
PHL var_2 O C CA CB -175.025 20.000 3
PHL var_3 C CA N H 60.031 20.000 1
PHL var_4 C CA CB CG 175.013 20.000 3
PHL var_5 CA CB CG CD2 -90.248 20.000 2
PHL CONST_1 CB CG CD1 CE1 180.000 0.000 0
PHL CONST_2 CB CG CD2 CE2 180.000 0.000 0
PHL CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PHL CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
PHL CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PHL CONST_6 CZ CE1 CD1 CG 0.000 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
PHL chir_01 CA N C CB 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
PHL plan-1 N 0.020
PHL plan-1 CA 0.020
PHL plan-1 H 0.020
PHL plan-1 H2 0.020
PHL plan-2 CG 0.020
PHL plan-2 CB 0.020
PHL plan-2 CD1 0.020
PHL plan-2 CD2 0.020
PHL plan-2 CE1 0.020
PHL plan-2 CE2 0.020
PHL plan-2 CZ 0.020
PHL plan-2 HD1 0.020
PHL plan-2 HD2 0.020
PHL plan-2 HE1 0.020
PHL plan-2 HE2 0.020
PHL plan-2 HZ 0.020
# ------------------------------------------------------
|
