Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite/data/fragments/ASP.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>ASP
2 <node>Names
3 <node>Aspartate</node>
4 <node>Aspartat</node>
5 <node>Asp</node>
6 <node>D</node>
7 </node>
8 <node>Atoms
9 <node>N<value>N 0.1006113 1.231053 -0.1065504</value></node>
10 <node>3H<value>H 0.7826706 1.919109 0.1901606</value></node>
11 <node>CA<value>C -0.6776782 1.854581 -1.196471</value></node>
12 <node>HA<value>H -0.140641 1.67647 -2.129506</value></node>
13 <node>C<value>C -0.7684437 3.377808 -1.00658</value></node>
14 <node>O<value>O -0.1755398 3.814352 0.008837678</value></node>
15 <node>CB<value>C -2.059715 1.201639 -1.304611</value></node>
16 <node>1HB<value>H -1.947421 0.1437317 -1.541582</value></node>
17 <node>2HB<value>H -2.583309 1.296861 -0.3531539</value></node>
18 <node>CG<value>C -2.895658 1.868856 -2.384729</value></node>
19 <node>OD1<value>O -2.861295 1.365629 -3.526181</value></node>
20 <node>OD2<value>O -3.508188 2.905267 -2.052321</value></node>
21 <node>OXT<value>O -0.9198192 4.048685 -2.051676</value></node>
22 <node>1H<value>H -0.5109496 1.02733 0.6709606</value></node>
23 <node>2H<value>H 0.5472904 0.3836241 -0.4264945</value></node>
24 </node>
25 <node>Bonds
26 <node>5<value>3H N s</value></node>
27 <node>6<value>CA N s</value></node>
28 <node>10<value>HA CA s</value></node>
29 <node>11<value>C CA s</value></node>
30 <node>14<value>O C d</value></node>
31 <node>15<value>CB CA s</value></node>
32 <node>19<value>1HB CB s</value></node>
33 <node>20<value>2HB CB s</value></node>
34 <node>21<value>CG CB s</value></node>
35 <node>24<value>OD1 CG a</value></node>
36 <node>25<value>OD2 CG a</value></node>
37 <node>26<value>OXT C s</value></node>
38 <node>27<value>1H N s</value></node>
39 <node>28<value>2H N s</value></node>
40 </node>
41 <node>Connections
42 <node>N-term<value>N C-term s 1.33 0.5</value></node>
43 <node>C-term<value>C N-term s 1.33 0.5</value></node>
44 </node>
45 <node>Properties
46 <node>AMINO_ACID</node>
47 </node>
48 <node>Variants
49 <node>Default
50 <node>Delete
51 <node>OXT</node>
52 <node>1H</node>
53 <node>2H</node>
54 </node>
55 <node>Rename
56 <node>3H<value>H</value></node>
57 </node>
58 </node>
59 <node>ASP-M
60 <node>Properties
61 <node>N_TERMINAL</node>
62 <node>C_TERMINAL</node>
63 </node>
64 </node>
65 <node>ASP-N
66 <node>Delete
67 <node>OXT</node>
68 </node>
69 <node>Properties
70 <node>N_TERMINAL</node>
71 </node>
72 </node>
73 <node>ASP-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>
86 </node>