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
|
1 A G meS A G
ACCLDraw03281611052D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 5 4 1 0 1
M V30 BEGIN ATOM
M V30 1 Ala 1.5563 -9.2328 0 0 CLASS=AA ATTCHORD=(2 2 Br) SEQID=1
M V30 2 Gly 2.7137 -9.23 0 0 CLASS=AA ATTCHORD=(4 3 Br 1 Al) SEQID=2
M V30 3 meS 3.8712 -9.23 0 0 CLASS=AA ATTCHORD=(4 4 Br 2 Al) SEQID=3
M V30 4 Ala 5.4539 -9.23 0 0 CLASS=AA ATTCHORD=(4 3 Al 5 Br) SEQID=4
M V30 5 Gly 6.6114 -9.23 0 0 CLASS=AA ATTCHORD=(2 4 Al) SEQID=5
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 1
M V30 2 1 3 2
M V30 3 1 4 3
M V30 4 1 5 4
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 DAT 1 ATOMS=(1 1) FIELDNAME="SMMX:sequence position data" -
M V30 FIELDDISP=" 1.5563 -9.2328 DA ALL 1 "
M V30 END SGROUP
M V30 END CTAB
M V30 BEGIN TEMPLATE
M V30 TEMPLATE 1 AA/Ala/A/
M V30 BEGIN CTAB
M V30 COUNTS 7 6 3 0 1
M V30 BEGIN ATOM
M V30 1 O 6.6266 -2.0662 0 0
M V30 2 H 5.0016 -2.0876 0 0
M V30 3 N 5.1358 -2.0784 0 0 CFG=3
M V30 4 C 5.7844 -1.5983 0 0 CFG=2
M V30 5 C 6.4753 -2.0653 0 0
M V30 6 O 6.4753 -2.8977 0 0
M V30 7 C 5.7844 -0.7662 0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 4
M V30 2 1 4 5
M V30 3 2 5 6
M V30 4 1 4 7 CFG=1
M V30 5 1 3 2
M V30 6 1 5 1
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 1) XBONDS=(1 6) BRKXYZ=(9 7.02 -2.26 0 7.02 -1.85 0 -
M V30 0 0 0) CSTATE=(4 6 -0.82 -0.01 0) LABEL=OH CLASS=LGRP
M V30 2 SUP 2 ATOMS=(1 2) XBONDS=(1 5) BRKXYZ=(9 4.58 -1.87 0 4.6 -2.28 0 -
M V30 0 0 0) CSTATE=(4 5 0.8 0.02 0) LABEL=H CLASS=LGRP
M V30 3 SUP 3 ATOMS=(5 3 4 5 6 7) XBONDS=(2 5 6) BRKXYZ=(9 3.95 -3.33 0 3.95 -
M V30 -0.38 0 0 0 0) CSTATE=(4 5 -0.8 -0.02 0) CSTATE=(4 6 0.82 0.01 -
M V30 0) LABEL=A CLASS=AA SAP=(3 3 2 Al) SAP=(3 5 1 Br)
M V30 END SGROUP
M V30 BEGIN COLLECTION
M V30 MDLV30/STEABS ATOMS=(1 4)
M V30 END COLLECTION
M V30 END CTAB
M V30 TEMPLATE 2 AA/Gly/G/
M V30 BEGIN CTAB
M V30 COUNTS 6 5 3 0 0
M V30 BEGIN ATOM
M V30 1 N 3.676 -12.5274 0 0 CFG=3
M V30 2 C 4.2675 -12.095 0 0
M V30 3 O 4.8932 -13.2691 0 0
M V30 4 C 4.8904 -12.5161 0 0
M V30 5 O 5.1042 -12.5167 0 0
M V30 6 H 3.4542 -12.5125 0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 4
M V30 3 2 4 3
M V30 4 1 4 5
M V30 5 1 1 6
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(1 5) XBONDS=(1 4) CSTATE=(4 4 -0.82 -0.01 0) LABEL=OH -
M V30 CLASS=LGRP
M V30 2 SUP 2 ATOMS=(4 1 2 3 4) XBONDS=(2 4 5) CSTATE=(4 4 0.82 0.01 0) -
M V30 CSTATE=(4 5 -0.83 0.01 0) LABEL=G CLASS=AA SAP=(3 4 5 Br) -
M V30 SAP=(3 1 6 Al)
M V30 3 SUP 3 ATOMS=(1 6) XBONDS=(1 5) CSTATE=(4 5 0.83 -0.01 0) LABEL=H -
M V30 CLASS=LGRP
M V30 END SGROUP
M V30 END CTAB
M V30 TEMPLATE 3 AA/meS/meS/ NATREPLACE=AA/S
M V30 BEGIN CTAB
M V30 COUNTS 9 8 3 0 1
M V30 BEGIN ATOM
M V30 1 C 9.9525 -5.6641 0 0
M V30 2 O 9.9451 -6.8641 0 0
M V30 3 N 7.3518 -5.6442 0 0 CFG=3
M V30 4 C 8.6579 -4.9049 0 0 CFG=1
M V30 5 C 8.6671 -3.4041 0 0
M V30 6 O 7.6319 -2.7971 0 0
M V30 7 C 6.3173 -5.0361 0 0
M V30 8 O 10.8217 -5.1697 0 0
M V30 9 H 7.3436 -6.6442 0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 2 1
M V30 2 1 1 4
M V30 3 1 4 3
M V30 4 1 4 5 CFG=1
M V30 5 1 5 6
M V30 6 1 3 7
M V30 7 1 1 8
M V30 8 1 3 9
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(7 1 2 3 4 5 6 7) XBONDS=(2 7 8) CSTATE=(4 7 2.17 0.48 -
M V30 0) CSTATE=(4 8 -1.31 -0.99 0) LABEL=meS CLASS=AA SAP=(3 1 8 Br) -
M V30 SAP=(3 3 9 Al) NATREPLACE=AA/S
M V30 2 SUP 2 ATOMS=(1 8) XBONDS=(1 7) CSTATE=(4 7 -2.17 -0.48 0) LABEL=OH -
M V30 CLASS=LGRP
M V30 3 SUP 3 ATOMS=(1 9) XBONDS=(1 8) CSTATE=(4 8 1.31 0.99 0) LABEL=H -
M V30 CLASS=LGRP
M V30 END SGROUP
M V30 BEGIN COLLECTION
M V30 MDLV30/STEABS ATOMS=(1 4)
M V30 END COLLECTION
M V30 END CTAB
M V30 END TEMPLATE
M END
|
