Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite/data/fragments/LYS.db @ 0:bac3c274238f
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 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite/data/fragments/LYS.db Tue Jun 07 16:43:30 2011 -0400 @@ -0,0 +1,106 @@ +<node>LYS + <node>Names + <node>Lysine</node> + <node>Lysin</node> + <node>Lys</node> + <node>K</node> + </node> + <node>Atoms + <node>N<value>N 0.03796386 1.172592 -0.009692425</value></node> + <node>3H<value>H 1.016744 1.426445 0.004398665</value></node> + <node>CA<value>C -0.6562778 1.887361 -1.097957</value></node> + <node>HA<value>H -0.1455905 1.623495 -2.025311</value></node> + <node>C<value>C -0.5601511 3.406333 -0.9147748</value></node> + <node>O<value>O -0.5440148 4.087965 -1.963232</value></node> + <node>CB<value>C -2.114089 1.411355 -1.200695</value></node> + <node>1HB<value>H -2.113627 0.3206328 -1.233166</value></node> + <node>2HB<value>H -2.662723 1.730462 -0.3130743</value></node> + <node>CG<value>C -2.816849 1.934443 -2.461919</value></node> + <node>1HG<value>H -2.878444 3.023734 -2.425601</value></node> + <node>2HG<value>H -2.232982 1.645706 -3.338356</value></node> + <node>CD<value>C -4.230651 1.346997 -2.563318</value></node> + <node>1HD<value>H -4.153291 0.2577495 -2.598617</value></node> + <node>2HD<value>H -4.790445 1.632903 -1.669734</value></node> + <node>CE<value>C -4.93697 1.869824 -3.82334</value></node> + <node>1HE<value>H -4.991973 2.959915 -3.77821</value></node> + <node>2HE<value>H -4.353527 1.590667 -4.70365</value></node> + <node>NZ<value>N -6.304516 1.325968 -3.962642</value></node> + <node>1HZ<value>H -6.733165 1.692468 -4.802127</value></node> + <node>2HZ<value>H -6.276195 0.31765 -4.027733</value></node> + <node>3HZ<value>H -6.870414 1.591293 -3.16824</value></node> + <node>1H<value>H -0.3857403 1.416816 0.8740513</value></node> + <node>2H<value>H -0.04427324 0.17682 -0.1571643</value></node> + <node>OXT<value>O -0.7869474 3.85405 0.2308864</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>25<value>1HG CG s</value></node> + <node>26<value>2HG CG s</value></node> + <node>27<value>CD CG s</value></node> + <node>31<value>1HD CD s</value></node> + <node>32<value>2HD CD s</value></node> + <node>33<value>CE CD s</value></node> + <node>37<value>1HE CE s</value></node> + <node>38<value>2HE CE s</value></node> + <node>39<value>NZ CE s</value></node> + <node>43<value>1HZ NZ s</value></node> + <node>44<value>2HZ NZ s</value></node> + <node>45<value>3HZ NZ s</value></node> + <node>46<value>1H N s</value></node> + <node>47<value>2H N s</value></node> + <node>48<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> + <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>LYS-M + <node>Properties + <node>C_TERMINAL</node> + <node>N_TERMINAL</node> + </node> + </node> + <node>LYS-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>LYS-N + <node>Delete + <node>OXT</node> + </node> + <node>Properties + <node>N_TERMINAL</node> + </node> + </node> + </node> +</node>