Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.0.1/data/fragments/CYS.db @ 9:2cff9609f2c7

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author marcel
date Tue, 15 Nov 2011 10:40:26 -0500
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8:9ab6da6cd36c 9:2cff9609f2c7
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>