Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/data/fragments/CYS.db @ 8:dbb480e39d95 draft
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author | marcel |
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date | Sat, 15 Dec 2012 13:15:46 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.6/data/fragments/CYS.db Sat Dec 15 13:15:46 2012 -0500 @@ -0,0 +1,123 @@ +<node>CYS + <node>Names + <node>Cysteine</node> + <node>Cystein</node> + <node>Cys</node> + <node>C</node> + </node> + <node>Atoms + <node>N<value>N 0.02405081 1.288152 -0.04523527</value></node> + <node>3H<value>H 0.9139157 1.764642 0.02587458</value></node> + <node>CA<value>C -0.7231978 1.84877 -1.18869</value></node> + <node>HA<value>H -0.1383485 1.663318 -2.090963</value></node> + <node>C<value>C -0.8891953 3.364114 -1.049031</value></node> + <node>O<value>O 0.1143772 4.039036 -1.368143</value></node> + <node>CB<value>C -2.074845 1.154028 -1.367605</value></node> + <node>1HB<value>H -1.930864 0.09969049 -1.603445</value></node> + <node>2HB<value>H -2.672614 1.244251 -0.4604313</value></node> + <node>SG<value>S -2.936402 1.968095 -2.733035</value></node> + <node>HG<value>H -4.084388 1.292503 -2.621688</value></node> + <node>1H<value>H -0.5030248 1.428972 0.8047693</value></node> + <node>2H<value>H 0.1769028 0.3003187 -0.1898637</value></node> + <node>OXT<value>O -1.790595 3.760744 -0.2774832</value></node> + </node> + <node>Bonds + <node>5<value>3H N s</value></node> + <node>6<value>CA N s</value></node> + <node>10<value>HA CA s</value></node> + <node>11<value>C CA s</value></node> + <node>14<value>O C d</value></node> + <node>15<value>CB CA s</value></node> + <node>19<value>1HB CB s</value></node> + <node>20<value>2HB CB s</value></node> + <node>21<value>SG CB s</value></node> + <node>25<value>HG SG s</value></node> + <node>28<value>1H N s</value></node> + <node>29<value>2H N s</value></node> + <node>30<value>OXT C s</value></node> + </node> + <node>Connections + <node>N-term<value>N C-term s 1.33 0.5</value></node> + <node>C-term<value>C N-term s 1.33 0.5</value></node> + <node>S-term<value>SG S-term s 2.05 0.5</value></node> + </node> + <node>Properties + <node>AMINO_ACID</node> + </node> + <node>Variants + <node>Default + <node>Delete + <node>OXT</node> + <node>1H</node> + <node>2H</node> + </node> + <node>Rename + <node>3H<value>H</value></node> + </node> + </node> + <node>CYS-M + <node>Properties + <node>C_TERMINAL</node> + <node>N_TERMINAL</node> + </node> + </node> + <node>CYS-N + <node>Delete + <node>OXT</node> + </node> + <node>Properties + <node>N_TERMINAL</node> + </node> + </node> + <node>CYS-S + <node>Delete + <node>OXT</node> + <node>1H</node> + <node>2H</node> + <node>HG</node> + </node> + <node>Rename + <node>3H<value>H</value></node> + </node> + <node>Properties + <node>HAS_SSBOND</node> + </node> + </node> + <node>CYS-CS + <node>Delete + <node>1H</node> + <node>2H</node> + <node>HG</node> + </node> + <node>Rename + <node>3H<value>H</value></node> + </node> + <node>Properties + <node>C_TERMINAL</node> + <node>HAS_SSBOND</node> + </node> + </node> + <node>CYS-NS + <node>Delete + <node>OXT</node> + <node>HG</node> + </node> + <node>Properties + <node>N_TERMINAL</node> + <node>HAS_SSBOND</node> + </node> + </node> + <node>CYS-C + <node>Delete + <node>1H</node> + <node>2H</node> + </node> + <node>Rename + <node>3H<value>H</value></node> + </node> + <node>Properties + <node>C_TERMINAL</node> + </node> + </node> + </node> +</node>