Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.5/data/fragments/SER.db @ 15:ac342506cd4e draft
CADDSuite version 1.5
author | Marcel Schumann <schumann.marcel@gmail.com> |
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date | Tue, 24 Jul 2012 11:08:49 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.5/data/fragments/SER.db Tue Jul 24 11:08:49 2012 -0400 @@ -0,0 +1,84 @@ +<node>SER + <node>Names + <node>Serine</node> + <node>Serin</node> + <node>Ser</node> + <node>S</node> + </node> + <node>Atoms + <node>N<value>N 0.1130663 1.226434 -0.1468897</value></node> + <node>3H<value>H 0.8968111 1.837972 0.05464922</value></node> + <node>CA<value>C -0.7048293 1.905604 -1.168307</value></node> + <node>HA<value>H -0.2017423 1.780946 -2.128185</value></node> + <node>C<value>C -0.7701361 3.410257 -0.8778276</value></node> + <node>O<value>O 0.1488766 3.858471 -0.1539113</value></node> + <node>CB<value>C -2.088618 1.24965 -1.250489</value></node> + <node>1HB<value>H -1.956628 0.1725609 -1.368818</value></node> + <node>2HB<value>H -2.637483 1.435655 -0.3253672</value></node> + <node>OG<value>O -2.817839 1.744102 -2.356831</value></node> + <node>HG<value>H -3.648096 1.264079 -2.429246</value></node> + <node>OXT<value>O -1.487331 4.10633 -1.629405</value></node> + <node>1H<value>H -0.4311985 1.10388 0.6950446</value></node> + <node>2H<value>H 0.4303224 0.3296314 -0.4862972</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>OG CB s</value></node> + <node>23<value>HG OG s</value></node> + <node>24<value>OXT C s</value></node> + <node>25<value>1H N s</value></node> + <node>26<value>2H N 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> + <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>SER-M + <node>Properties + <node>N_TERMINAL</node> + <node>C_TERMINAL</node> + </node> + </node> + <node>SER-N + <node>Delete + <node>OXT</node> + </node> + <node>Properties + <node>N_TERMINAL</node> + </node> + </node> + <node>SER-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>