Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite/data/fragments/CYS.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>CYS
2 <node>Names
3 <node>Cysteine</node>
4 <node>Cystein</node>
5 <node>Cys</node>
6 <node>C</node>
7 </node>
8 <node>Atoms
9 <node>N<value>N 0.02405081 1.288152 -0.04523527</value></node>
10 <node>3H<value>H 0.9139157 1.764642 0.02587458</value></node>
11 <node>CA<value>C -0.7231978 1.84877 -1.18869</value></node>
12 <node>HA<value>H -0.1383485 1.663318 -2.090963</value></node>
13 <node>C<value>C -0.8891953 3.364114 -1.049031</value></node>
14 <node>O<value>O 0.1143772 4.039036 -1.368143</value></node>
15 <node>CB<value>C -2.074845 1.154028 -1.367605</value></node>
16 <node>1HB<value>H -1.930864 0.09969049 -1.603445</value></node>
17 <node>2HB<value>H -2.672614 1.244251 -0.4604313</value></node>
18 <node>SG<value>S -2.936402 1.968095 -2.733035</value></node>
19 <node>HG<value>H -4.084388 1.292503 -2.621688</value></node>
20 <node>1H<value>H -0.5030248 1.428972 0.8047693</value></node>
21 <node>2H<value>H 0.1769028 0.3003187 -0.1898637</value></node>
22 <node>OXT<value>O -1.790595 3.760744 -0.2774832</value></node>
23 </node>
24 <node>Bonds
25 <node>5<value>3H N s</value></node>
26 <node>6<value>CA N s</value></node>
27 <node>10<value>HA CA s</value></node>
28 <node>11<value>C CA s</value></node>
29 <node>14<value>O C d</value></node>
30 <node>15<value>CB CA s</value></node>
31 <node>19<value>1HB CB s</value></node>
32 <node>20<value>2HB CB s</value></node>
33 <node>21<value>SG CB s</value></node>
34 <node>25<value>HG SG s</value></node>
35 <node>28<value>1H N s</value></node>
36 <node>29<value>2H N s</value></node>
37 <node>30<value>OXT C s</value></node>
38 </node>
39 <node>Connections
40 <node>N-term<value>N C-term s 1.33 0.5</value></node>
41 <node>C-term<value>C N-term s 1.33 0.5</value></node>
42 <node>S-term<value>SG S-term s 2.05 0.5</value></node>
43 </node>
44 <node>Properties
45 <node>AMINO_ACID</node>
46 </node>
47 <node>Variants
48 <node>Default
49 <node>Delete
50 <node>OXT</node>
51 <node>1H</node>
52 <node>2H</node>
53 </node>
54 <node>Rename
55 <node>3H<value>H</value></node>
56 </node>
57 </node>
58 <node>CYS-M
59 <node>Properties
60 <node>C_TERMINAL</node>
61 <node>N_TERMINAL</node>
62 </node>
63 </node>
64 <node>CYS-N
65 <node>Delete
66 <node>OXT</node>
67 </node>
68 <node>Properties
69 <node>N_TERMINAL</node>
70 </node>
71 </node>
72 <node>CYS-S
73 <node>Delete
74 <node>OXT</node>
75 <node>1H</node>
76 <node>2H</node>
77 <node>HG</node>
78 </node>
79 <node>Rename
80 <node>3H<value>H</value></node>
81 </node>
82 <node>Properties
83 <node>HAS_SSBOND</node>
84 </node>
85 </node>
86 <node>CYS-CS
87 <node>Delete
88 <node>1H</node>
89 <node>2H</node>
90 <node>HG</node>
91 </node>
92 <node>Rename
93 <node>3H<value>H</value></node>
94 </node>
95 <node>Properties
96 <node>C_TERMINAL</node>
97 <node>HAS_SSBOND</node>
98 </node>
99 </node>
100 <node>CYS-NS
101 <node>Delete
102 <node>OXT</node>
103 <node>HG</node>
104 </node>
105 <node>Properties
106 <node>N_TERMINAL</node>
107 <node>HAS_SSBOND</node>
108 </node>
109 </node>
110 <node>CYS-C
111 <node>Delete
112 <node>1H</node>
113 <node>2H</node>
114 </node>
115 <node>Rename
116 <node>3H<value>H</value></node>
117 </node>
118 <node>Properties
119 <node>C_TERMINAL</node>
120 </node>
121 </node>
122 </node>
123 </node>