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
CSS CSS 'S-MERCAPTOCYSTEINE ' peptide 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSS
#
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
CSS N N NH2 0.000 0.000 0.000 0.000
CSS HN1 H H 0.000 0.804 0.181 -0.589
CSS HN2 H H 0.000 0.118 -0.030 1.006
CSS CA C CH1 0.000 -1.324 -0.217 -0.599
CSS HA H H 0.000 -1.654 -1.245 -0.396
CSS CB C CH2 0.000 -2.324 0.769 0.008
CSS HB2 H H 0.000 -1.985 1.790 -0.175
CSS HB3 H H 0.000 -2.395 0.598 1.084
CSS SG S S2 0.000 -3.951 0.524 -0.754
CSS SD S SH1 0.000 -4.524 -1.210 0.176
CSS HD H H 0.000 -5.731 -1.573 -0.255
CSS C C C 0.000 -1.244 0.001 -2.087
CSS O O OC -0.500 -0.414 0.810 -2.557
CSS OXT O OC -0.500 -2.009 -0.627 -2.852
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
CSS N n/a CA START
CSS HN1 N . .
CSS HN2 N . .
CSS CA N C .
CSS HA CA . .
CSS CB CA SG .
CSS HB2 CB . .
CSS HB3 CB . .
CSS SG CB SD .
CSS SD SG HD .
CSS HD SD . .
CSS C CA . END
CSS O C . .
CSS 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
CSS CA N single 1.450 0.020
CSS CB CA single 1.524 0.020
CSS C CA single 1.500 0.020
CSS HA CA single 1.099 0.020
CSS SG CB single 1.762 0.020
CSS HB2 CB single 1.092 0.020
CSS HB3 CB single 1.092 0.020
CSS SD SG single 2.025 0.020
CSS HD SD single 1.330 0.020
CSS O C deloc 1.250 0.020
CSS OXT C deloc 1.250 0.020
CSS HN1 N single 1.010 0.020
CSS 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
CSS HN1 N HN2 120.000 3.000
CSS HN1 N CA 120.000 3.000
CSS HN2 N CA 120.000 3.000
CSS N CA HA 109.470 3.000
CSS N CA CB 109.470 3.000
CSS N CA C 109.470 3.000
CSS HA CA CB 108.340 3.000
CSS HA CA C 108.810 3.000
CSS CB CA C 109.470 3.000
CSS CA CB HB2 109.470 3.000
CSS CA CB HB3 109.470 3.000
CSS CA CB SG 109.500 3.000
CSS HB2 CB HB3 107.900 3.000
CSS HB2 CB SG 109.500 3.000
CSS HB3 CB SG 109.500 3.000
CSS CB SG SD 100.042 3.000
CSS SG SD HD 109.500 3.000
CSS CA C O 118.500 3.000
CSS CA C OXT 118.500 3.000
CSS 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
CSS var_1 HN2 N CA C 175.000 20.000 1
CSS var_2 N CA CB SG 178.893 20.000 3
CSS var_3 CA CB SG SD 74.996 20.000 1
CSS var_4 CB SG SD HD 179.978 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
CSS 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
CSS plan-1 N 0.020
CSS plan-1 CA 0.020
CSS plan-1 HN1 0.020
CSS plan-1 HN2 0.020
CSS plan-2 C 0.020
CSS plan-2 CA 0.020
CSS plan-2 O 0.020
CSS plan-2 OXT 0.020
# ------------------------------------------------------
|
