Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite/data/fragments/VAL.db @ 0:bac3c274238f

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Migrated tool version 0.93 from old tool shed archive to new tool shed repository
author marcel
date Tue, 07 Jun 2011 16:43:30 -0400
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:bac3c274238f
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>