Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.6/data/fragments/ASP.db @ 17:25a03362403c draft
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author | marcel |
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date | Sat, 15 Dec 2012 13:10:41 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.6/data/fragments/ASP.db Sat Dec 15 13:10:41 2012 -0500 @@ -0,0 +1,86 @@ +<node>ASP + <node>Names + <node>Aspartate</node> + <node>Aspartat</node> + <node>Asp</node> + <node>D</node> + </node> + <node>Atoms + <node>N<value>N 0.1006113 1.231053 -0.1065504</value></node> + <node>3H<value>H 0.7826706 1.919109 0.1901606</value></node> + <node>CA<value>C -0.6776782 1.854581 -1.196471</value></node> + <node>HA<value>H -0.140641 1.67647 -2.129506</value></node> + <node>C<value>C -0.7684437 3.377808 -1.00658</value></node> + <node>O<value>O -0.1755398 3.814352 0.008837678</value></node> + <node>CB<value>C -2.059715 1.201639 -1.304611</value></node> + <node>1HB<value>H -1.947421 0.1437317 -1.541582</value></node> + <node>2HB<value>H -2.583309 1.296861 -0.3531539</value></node> + <node>CG<value>C -2.895658 1.868856 -2.384729</value></node> + <node>OD1<value>O -2.861295 1.365629 -3.526181</value></node> + <node>OD2<value>O -3.508188 2.905267 -2.052321</value></node> + <node>OXT<value>O -0.9198192 4.048685 -2.051676</value></node> + <node>1H<value>H -0.5109496 1.02733 0.6709606</value></node> + <node>2H<value>H 0.5472904 0.3836241 -0.4264945</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>CG CB s</value></node> + <node>24<value>OD1 CG a</value></node> + <node>25<value>OD2 CG a</value></node> + <node>26<value>OXT C s</value></node> + <node>27<value>1H N s</value></node> + <node>28<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>ASP-M + <node>Properties + <node>N_TERMINAL</node> + <node>C_TERMINAL</node> + </node> + </node> + <node>ASP-N + <node>Delete + <node>OXT</node> + </node> + <node>Properties + <node>N_TERMINAL</node> + </node> + </node> + <node>ASP-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>