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
|
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
ALT ALT 'THIOALANINE ' non-polymer 13 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALT
#
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
ALT S S S1 0.000 0.000 0.000 0.000
ALT C C C 0.000 -0.883 0.245 1.310
ALT OXT O OH1 0.000 -0.286 0.391 2.506
ALT HXT H H 0.000 0.674 0.322 2.401
ALT CA C CH1 0.000 -2.384 0.313 1.205
ALT HA H H 0.000 -2.731 1.295 1.558
ALT CB C CH3 0.000 -3.007 -0.787 2.065
ALT HB3 H H 0.000 -2.672 -1.733 1.727
ALT HB2 H H 0.000 -2.718 -0.652 3.076
ALT HB1 H H 0.000 -4.062 -0.740 1.991
ALT N N NH2 0.000 -2.786 0.126 -0.195
ALT H2 H H 0.000 -2.086 0.074 -0.926
ALT H H H 0.000 -3.766 0.047 -0.441
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
ALT S n/a C START
ALT C S CA .
ALT OXT C HXT .
ALT HXT OXT . .
ALT CA C N .
ALT HA CA . .
ALT CB CA HB1 .
ALT HB3 CB . .
ALT HB2 CB . .
ALT HB1 CB . .
ALT N CA H .
ALT H2 N . .
ALT H N . 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
ALT N CA single 1.450 0.020
ALT H N single 1.010 0.020
ALT H2 N single 1.010 0.020
ALT CB CA single 1.524 0.020
ALT CA C single 1.500 0.020
ALT HA CA single 1.099 0.020
ALT HB1 CB single 1.059 0.020
ALT HB2 CB single 1.059 0.020
ALT HB3 CB single 1.059 0.020
ALT C S double 1.565 0.020
ALT OXT C single 1.330 0.020
ALT HXT OXT single 0.967 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
ALT S C OXT 120.000 3.000
ALT S C CA 120.000 3.000
ALT OXT C CA 120.000 3.000
ALT C OXT HXT 109.470 3.000
ALT C CA HA 108.810 3.000
ALT C CA CB 109.470 3.000
ALT C CA N 109.470 3.000
ALT HA CA CB 108.340 3.000
ALT HA CA N 109.470 3.000
ALT CB CA N 109.470 3.000
ALT CA CB HB3 109.470 3.000
ALT CA CB HB2 109.470 3.000
ALT CA CB HB1 109.470 3.000
ALT HB3 CB HB2 109.470 3.000
ALT HB3 CB HB1 109.470 3.000
ALT HB2 CB HB1 109.470 3.000
ALT CA N H2 120.000 3.000
ALT CA N H 120.000 3.000
ALT H2 N H 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
ALT var_1 S C OXT HXT -0.019 20.000 1
ALT var_2 S C CA N 0.040 20.000 3
ALT var_3 C CA CB HB1 -179.917 20.000 3
ALT var_4 C CA N H 173.739 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
ALT chir_01 CA N CB C 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
ALT plan-1 N 0.020
ALT plan-1 CA 0.020
ALT plan-1 H 0.020
ALT plan-1 H2 0.020
ALT plan-2 C 0.020
ALT plan-2 CA 0.020
ALT plan-2 S 0.020
ALT plan-2 OXT 0.020
# ------------------------------------------------------
|
