Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.6/data/fragments/ALA.db @ 17:25a03362403c draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author marcel
date Sat, 15 Dec 2012 13:10:41 -0500
parents
children
comparison
equal deleted inserted replaced
16:1a24aef40d01 17:25a03362403c
1 <node>ALA
2 <node>Names
3 <node>Alanine</node>
4 <node>Alanin</node>
5 <node>Ala</node>
6 <node>A</node>
7 </node>
8 <node>Atoms
9 <node>N<value>N 0.09952427 1.425946 -0.01392276</value></node>
10 <node>3H<value>H 0.9122966 2.021833 0.09543685</value></node>
11 <node>CA<value>C -0.6343572 1.904422 -1.199327</value></node>
12 <node>HA<value>H -0.06613517 1.608824 -2.082189</value></node>
13 <node>C<value>C -0.7061328 3.434369 -1.195026</value></node>
14 <node>O<value>O 0.2770563 4.020259 -0.6877273</value></node>
15 <node>CB<value>C -2.018631 1.250585 -1.273356</value></node>
16 <node>1HB<value>H -2.525042 1.535779 -2.196084</value></node>
17 <node>2HB<value>H -1.909473 0.1656088 -1.256012</value></node>
18 <node>3HB<value>H -2.621985 1.560564 -0.4192078</value></node>
19 <node>OXT<value>O -1.554726 3.968913 -1.942107</value></node>
20 <node>1H<value>H -0.4859746 1.514033 0.8043322</value></node>
21 <node>2H<value>H 0.3756785 0.4622824 -0.137128</value></node>
22 </node>
23 <node>Bonds
24 <node>5<value>3H N s</value></node>
25 <node>6<value>CA N s</value></node>
26 <node>10<value>HA CA s</value></node>
27 <node>11<value>C CA s</value></node>
28 <node>14<value>O C d</value></node>
29 <node>15<value>CB CA s</value></node>
30 <node>19<value>1HB CB s</value></node>
31 <node>20<value>2HB CB s</value></node>
32 <node>21<value>3HB CB s</value></node>
33 <node>22<value>OXT C s</value></node>
34 <node>23<value>1H N s</value></node>
35 <node>24<value>2H N s</value></node>
36 </node>
37 <node>Connections
38 <node>N-term<value>N C-term s 1.33 0.5</value></node>
39 <node>C-term<value>C N-term s 1.33 0.5</value></node>
40 </node>
41 <node>Properties
42 <node>AMINO_ACID</node>
43 </node>
44 <node>Variants
45 <node>Default
46 <node>Delete
47 <node>OXT<value></value></node>
48 <node>1H<value></value></node>
49 <node>2H<value></value></node>
50 </node>
51 <node>Rename
52 <node>3H<value>H</value></node>
53 </node>
54 </node>
55 <node>ALA-M
56 <node>Properties
57 <node>C_TERMINAL</node>
58 <node>N_TERMINAL</node>
59 </node>
60 </node>
61 <node>ALA-C
62 <node>Delete
63 <node>1H<value></value></node>
64 <node>2H<value></value></node>
65 </node>
66 <node>Rename
67 <node>3H<value>H</value></node>
68 </node>
69 <node>Properties
70 <node>C_TERMINAL</node>
71 </node>
72 </node>
73 <node>ALA-N
74 <node>Delete
75 <node>OXT<value></value></node>
76 </node>
77 <node>Properties
78 <node>N_TERMINAL</node>
79 </node>
80 </node>
81 </node>
82 </node>