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
|
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
MSA MSA '(2-S-METHYL) SARCOSINE ' M-peptide 16 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSA
#
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
MSA OXT O OC -0.500 0.000 0.000 0.000
MSA C C C 0.000 -0.961 -0.799 -0.043
MSA O O OC -0.500 -0.826 -1.911 -0.601
MSA CA C CH1 0.000 -2.281 -0.425 0.580
MSA HA H H 0.000 -2.997 -1.247 0.444
MSA SB S S2 0.000 -2.048 -0.115 2.351
MSA CG C CH3 0.000 -3.776 0.082 2.865
MSA HG3 H H 0.000 -4.192 0.952 2.418
MSA HG2 H H 0.000 -4.343 -0.765 2.565
MSA HG1 H H 0.000 -3.832 0.177 3.922
MSA N N NH1 0.000 -2.799 0.788 -0.066
MSA H H H 0.000 -2.280 1.629 -0.272
MSA CN C CH3 0.000 -4.217 0.540 -0.356
MSA HN3 H H 0.000 -4.306 -0.239 -1.070
MSA HN2 H H 0.000 -4.720 0.257 0.534
MSA HN1 H H 0.000 -4.662 1.422 -0.743
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
MSA OXT n/a C START
MSA C OXT CA .
MSA O C . .
MSA CA C N .
MSA HA CA . .
MSA SB CA CG .
MSA CG SB HG1 .
MSA HG3 CG . .
MSA HG2 CG . .
MSA HG1 CG . .
MSA N CA CN .
MSA H N . .
MSA CN N HN1 .
MSA HN3 CN . .
MSA HN2 CN . .
MSA HN1 CN . 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
MSA N CA single 1.450 0.020
MSA CN N single 1.450 0.020
MSA H N single 1.010 0.020
MSA CA C single 1.500 0.020
MSA SB CA single 1.765 0.020
MSA HA CA single 1.099 0.020
MSA O C deloc 1.250 0.020
MSA C OXT deloc 1.250 0.020
MSA HN1 CN single 1.059 0.020
MSA HN2 CN single 1.059 0.020
MSA HN3 CN single 1.059 0.020
MSA CG SB single 1.762 0.020
MSA HG1 CG single 1.059 0.020
MSA HG2 CG single 1.059 0.020
MSA HG3 CG single 1.059 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
MSA OXT C O 123.000 3.000
MSA OXT C CA 118.500 3.000
MSA O C CA 118.500 3.000
MSA C CA HA 108.810 3.000
MSA C CA SB 109.500 3.000
MSA C CA N 111.600 3.000
MSA HA CA SB 109.500 3.000
MSA HA CA N 108.550 3.000
MSA SB CA N 109.500 3.000
MSA CA SB CG 99.956 3.000
MSA SB CG HG3 109.500 3.000
MSA SB CG HG2 109.500 3.000
MSA SB CG HG1 109.500 3.000
MSA HG3 CG HG2 109.470 3.000
MSA HG3 CG HG1 109.470 3.000
MSA HG2 CG HG1 109.470 3.000
MSA CA N H 118.500 3.000
MSA CA N CN 120.000 3.000
MSA H N CN 118.500 3.000
MSA N CN HN3 109.470 3.000
MSA N CN HN2 109.470 3.000
MSA N CN HN1 109.470 3.000
MSA HN3 CN HN2 109.470 3.000
MSA HN3 CN HN1 109.470 3.000
MSA HN2 CN HN1 109.470 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
MSA var_1 OXT C CA N 60.089 20.000 3
MSA var_2 C CA SB CG -172.770 20.000 1
MSA var_3 CA SB CG HG1 174.294 20.000 1
MSA var_4 C CA N CN 133.940 20.000 3
MSA var_5 CA N CN HN1 174.750 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
MSA chir_01 CA N C SB 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
MSA plan-1 N 0.020
MSA plan-1 CA 0.020
MSA plan-1 CN 0.020
MSA plan-1 H 0.020
MSA plan-2 C 0.020
MSA plan-2 CA 0.020
MSA plan-2 O 0.020
MSA plan-2 OXT 0.020
# ------------------------------------------------------
|
