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
|
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
PSW PSW '3-(SULFANYLSELANYL)-L-ALANINE ' peptide 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSW
#
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
PSW N N NH2 0.000 0.000 0.000 0.000
PSW HN1 H H 0.000 0.915 -0.237 -0.365
PSW HN2 H H 0.000 -0.354 0.942 -0.120
PSW CA C CH1 0.000 -0.806 -1.012 0.696
PSW HA H H 0.000 -0.934 -0.719 1.747
PSW CB C CH2 0.000 -2.177 -1.122 0.025
PSW HB1C H H 0.000 -2.742 -1.936 0.485
PSW HB2C H H 0.000 -2.046 -1.327 -1.039
PSW SE SE SE 0.000 -3.152 0.563 0.253
PSW SD S SH1 0.000 -5.041 0.103 -0.796
PSW HD H H 0.000 -5.909 1.144 -0.777
PSW C C C 0.000 -0.106 -2.345 0.628
PSW O O OC -0.500 0.768 -2.550 -0.244
PSW OXT O OC -0.500 -0.398 -3.248 1.444
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
PSW N n/a CA START
PSW HN1 N . .
PSW HN2 N . .
PSW CA N C .
PSW HA CA . .
PSW CB CA SE .
PSW HB1C CB . .
PSW HB2C CB . .
PSW SE CB SD .
PSW SD SE HD .
PSW HD SD . .
PSW C CA . END
PSW O C . .
PSW 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
PSW CA N single 1.450 0.020
PSW O C deloc 1.250 0.020
PSW C CA single 1.500 0.020
PSW OXT C deloc 1.250 0.020
PSW CB CA single 1.524 0.020
PSW SE CB single 1.970 0.020
PSW SD SE single 1.900 0.020
PSW HA CA single 1.099 0.020
PSW HB1C CB single 1.092 0.020
PSW HB2C CB single 1.092 0.020
PSW HD SD single 1.330 0.020
PSW HN1 N single 1.010 0.020
PSW 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
PSW HN1 N HN2 120.000 3.000
PSW HN1 N CA 120.000 3.000
PSW HN2 N CA 120.000 3.000
PSW N CA HA 109.470 3.000
PSW N CA CB 109.470 3.000
PSW N CA C 109.470 3.000
PSW HA CA CB 108.340 3.000
PSW HA CA C 108.810 3.000
PSW CB CA C 109.470 3.000
PSW CA CB HB1C 109.470 3.000
PSW CA CB HB2C 109.470 3.000
PSW CA CB SE 109.500 3.000
PSW HB1C CB HB2C 107.900 3.000
PSW HB1C CB SE 109.500 3.000
PSW HB2C CB SE 109.500 3.000
PSW CB SE SD 98.000 3.000
PSW SE SD HD 109.500 3.000
PSW CA C O 118.500 3.000
PSW CA C OXT 118.500 3.000
PSW 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
PSW var_1 HN2 N CA C 175.000 20.000 1
PSW var_2 N CA CB SE -65.012 20.000 3
PSW var_3 CA CB SE SD 179.966 20.000 1
PSW var_4 CB SE SD HD 179.994 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
PSW 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
PSW plan-1 N 0.020
PSW plan-1 CA 0.020
PSW plan-1 HN1 0.020
PSW plan-1 HN2 0.020
PSW plan-2 C 0.020
PSW plan-2 O 0.020
PSW plan-2 CA 0.020
PSW plan-2 OXT 0.020
# ------------------------------------------------------
|
