Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.0.1/data/fragments/ILE.db @ 9:2cff9609f2c7

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author marcel
date Tue, 15 Nov 2011 10:40:26 -0500
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8:9ab6da6cd36c 9:2cff9609f2c7
1 <node>ILE
2 <node>Names
3 <node>Isoleucine</node>
4 <node>Isoleucin</node>
5 <node>Ile</node>
6 <node>I</node>
7 </node>
8 <node>Atoms
9 <node>N<value>N 0.1219419 1.159209 -0.1919851</value></node>
10 <node>3H<value>H 0.9740559 1.689959 -0.04711162</value></node>
11 <node>CA<value>C -0.7030041 1.935257 -1.138673</value></node>
12 <node>HA<value>H -0.2842833 1.745549 -2.127681</value></node>
13 <node>C<value>C -0.5392811 3.43721 -0.8683466</value></node>
14 <node>O<value>O 0.4636989 3.750649 -0.1867381</value></node>
15 <node>CB<value>C -2.165631 1.439687 -1.121375</value></node>
16 <node>HB<value>H -2.124804 0.349284 -1.14618</value></node>
17 <node>CG1<value>C -2.945574 1.890833 -2.370761</value></node>
18 <node>1HG1<value>H -3.189406 2.951118 -2.312008</value></node>
19 <node>2HG1<value>H -2.330654 1.72068 -3.255403</value></node>
20 <node>CG2<value>C -2.890608 1.852801 0.1693949</value></node>
21 <node>1HG2<value>H -3.851115 1.343782 0.2388784</value></node>
22 <node>2HG2<value>H -2.299751 1.573039 1.041283</value></node>
23 <node>3HG2<value>H -3.060911 2.929328 0.1868919</value></node>
24 <node>CD1<value>C -4.249351 1.108805 -2.558935</value></node>
25 <node>1HD1<value>H -4.709754 1.403511 -3.502415</value></node>
26 <node>2HD1<value>H -4.043807 0.03831363 -2.586494</value></node>
27 <node>3HD1<value>H -4.947758 1.324118 -1.751006</value></node>
28 <node>1H<value>H -0.3580201 1.071109 0.6916124</value></node>
29 <node>2H<value>H 0.3236403 0.2433889 -0.5670705</value></node>
30 <node>OXT<value>O -1.135264 4.21782 -1.641576</value></node>
31 </node>
32 <node>Bonds
33 <node>5<value>3H N s</value></node>
34 <node>6<value>CA N s</value></node>
35 <node>10<value>HA CA s</value></node>
36 <node>11<value>C CA s</value></node>
37 <node>14<value>O C d</value></node>
38 <node>15<value>CB CA s</value></node>
39 <node>19<value>HB CB s</value></node>
40 <node>20<value>CG1 CB s</value></node>
41 <node>24<value>1HG1 CG1 s</value></node>
42 <node>25<value>2HG1 CG1 s</value></node>
43 <node>26<value>CG2 CB s</value></node>
44 <node>30<value>1HG2 CG2 s</value></node>
45 <node>31<value>2HG2 CG2 s</value></node>
46 <node>32<value>3HG2 CG2 s</value></node>
47 <node>33<value>CD1 CG1 s</value></node>
48 <node>37<value>1HD1 CD1 s</value></node>
49 <node>38<value>2HD1 CD1 s</value></node>
50 <node>39<value>3HD1 CD1 s</value></node>
51 <node>40<value>1H N s</value></node>
52 <node>41<value>2H N s</value></node>
53 <node>42<value>OXT C s</value></node>
54 </node>
55 <node>Connections
56 <node>N-term<value>N C-term s 1.33 0.5</value></node>
57 <node>C-term<value>C N-term s 1.33 0.5</value></node>
58 </node>
59 <node>Properties
60 <node>AMINO_ACID</node>
61 </node>
62 <node>Variants
63 <node>Default
64 <node>Delete
65 <node>OXT</node>
66 <node>1H</node>
67 <node>2H</node>
68 </node>
69 <node>Rename
70 <node>3H<value>H</value></node>
71 </node>
72 </node>
73 <node>ILE-M
74 <node>Properties
75 <node>C_TERMINAL</node>
76 <node>N_TERMINAL</node>
77 </node>
78 </node>
79 <node>ILE-C
80 <node>Delete
81 <node>1H</node>
82 <node>2H</node>
83 </node>
84 <node>Rename
85 <node>3H<value>H</value></node>
86 </node>
87 <node>Properties
88 <node>C_TERMINAL</node>
89 </node>
90 </node>
91 <node>ILE-N
92 <node>Delete
93 <node>OXT</node>
94 </node>
95 <node>Properties
96 <node>N_TERMINAL</node>
97 </node>
98 </node>
99 </node>
100 </node>