Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.0/data/fragments/VAL.db @ 14:55c32b55c2c2

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Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:00:43 -0500
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13:cce3667779c2 14:55c32b55c2c2
1 <node>VAL
2 <node>Names
3 <node>Valine</node>
4 <node>Valin</node>
5 <node>Val</node>
6 <node>V</node>
7 </node>
8 <node>Atoms
9 <node>N<value>N 0.08111785 1.2013 -0.133711</value></node>
10 <node>3H<value>H 0.9032491 1.762717 0.06032801</value></node>
11 <node>CA<value>C -0.698245 1.931722 -1.152099</value></node>
12 <node>HA<value>H -0.2125321 1.7346 -2.108571</value></node>
13 <node>C<value>C -0.5967644 3.443358 -0.9052255</value></node>
14 <node>O<value>O 0.3370198 3.799585 -0.1501447</value></node>
15 <node>CB<value>C -2.141793 1.389981 -1.219405</value></node>
16 <node>HB<value>H -2.073082 0.3006792 -1.23859</value></node>
17 <node>CG1<value>C -2.976131 1.780723 0.008393872</value></node>
18 <node>1HG1<value>H -3.953726 1.301327 -0.05053521</value></node>
19 <node>2HG1<value>H -2.483032 1.448739 0.9220271</value></node>
20 <node>3HG1<value>H -3.118463 2.860577 0.05077193</value></node>
21 <node>CG2<value>C -2.878923 1.800528 -2.501579</value></node>
22 <node>1HG2<value>H -3.809818 1.237256 -2.575363</value></node>
23 <node>2HG2<value>H -3.122159 2.862025 -2.496346</value></node>
24 <node>3HG2<value>H -2.266089 1.572718 -3.374182</value></node>
25 <node>OXT<value>O -1.142181 4.189281 -1.746952</value></node>
26 <node>1H<value>H -0.4588342 1.115157 0.7148547</value></node>
27 <node>2H<value>H 0.3376986 0.2854735 -0.4735033</value></node>
28 </node>
29 <node>Bonds
30 <node>5<value>3H N s</value></node>
31 <node>6<value>CA N s</value></node>
32 <node>10<value>HA CA s</value></node>
33 <node>11<value>C CA s</value></node>
34 <node>14<value>O C d</value></node>
35 <node>15<value>CB CA s</value></node>
36 <node>19<value>HB CB s</value></node>
37 <node>20<value>CG1 CB s</value></node>
38 <node>24<value>1HG1 CG1 s</value></node>
39 <node>25<value>2HG1 CG1 s</value></node>
40 <node>26<value>3HG1 CG1 s</value></node>
41 <node>27<value>CG2 CB s</value></node>
42 <node>31<value>1HG2 CG2 s</value></node>
43 <node>32<value>2HG2 CG2 s</value></node>
44 <node>33<value>3HG2 CG2 s</value></node>
45 <node>34<value>OXT C s</value></node>
46 <node>35<value>1H N s</value></node>
47 <node>36<value>2H N s</value></node>
48 </node>
49 <node>Connections
50 <node>N-term<value>N C-term s 1.33 0.5</value></node>
51 <node>C-term<value>C N-term s 1.33 0.5</value></node>
52 </node>
53 <node>Properties
54 <node>AMINO_ACID</node>
55 </node>
56 <node>Variants
57 <node>Default
58 <node>Delete
59 <node>OXT</node>
60 <node>1H</node>
61 <node>2H</node>
62 </node>
63 <node>Rename
64 <node>3H<value>H</value></node>
65 </node>
66 </node>
67 <node>VAL-M
68 <node>Properties
69 <node>N_TERMINAL</node>
70 <node>C_TERMINAL</node>
71 </node>
72 </node>
73 <node>VAL-C
74 <node>Delete
75 <node>1H</node>
76 <node>2H</node>
77 </node>
78 <node>Rename
79 <node>3H<value>H</value></node>
80 </node>
81 <node>Properties
82 <node>C_TERMINAL</node>
83 </node>
84 </node>
85 <node>VAL-N
86 <node>Delete
87 <node>OXT</node>
88 </node>
89 <node>Properties
90 <node>N_TERMINAL</node>
91 </node>
92 </node>
93 </node>
94 </node>