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view CADDSuite/data/fragments/PRO.db @ 0:bac3c274238f

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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
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<node>PRO
	<node>Names
 		<node>Proline</node>
		<node>Prolin</node>
		<node>Pro</node>
		<node>P</node>
	</node>
	<node>Atoms
		<node>N<value>N 0.03190848 1.374047 -0.2465853</value></node>
		<node>CA<value>C 0.4437964 0.4522487 -1.313841</value></node>
		<node>HA<value>H -0.4329885 0.1122399 -1.866649</value></node>
		<node>C<value>C 1.153984 -0.7795747 -0.7384319</value></node>
		<node>O<value>O 2.396496 -0.7261156 -0.5988901</value></node>
		<node>CB<value>C 1.34565 1.283736 -2.23033</value></node>
		<node>1HB<value>H 2.062533 0.6767905 -2.785621</value></node>
		<node>2HB<value>H 0.7182986 1.840951 -2.927554</value></node>
		<node>CG<value>C 2.02933 2.275858 -1.278275</value></node>
		<node>1HG<value>H 3.057449 1.966999 -1.081919</value></node>
		<node>2HG<value>H 2.018846 3.280874 -1.702292</value></node>
		<node>CD<value>C 1.21179 2.210818 0.01815094</value></node>
		<node>1HD<value>H 0.9135454 3.204023 0.3557259</value></node>
		<node>2HD<value>H 1.815136 1.733186 0.791898</value></node>
		<node>OXT<value>O 0.4228693 -1.712297 -0.3395816</value></node>
		<node>1H<value>H -0.2823305 0.8858488 0.5799416</value></node>
		<node>2H<value>H -0.7056003 1.96474 -0.6034356</value></node>
	</node>
  <node>Bonds
    <node>5<value>CA N s</value></node>
    <node>9<value>HA CA s</value></node>
    <node>10<value>C CA s</value></node>
    <node>13<value>O C d</value></node>
    <node>14<value>CB CA s</value></node>
    <node>18<value>1HB CB s</value></node>
    <node>19<value>2HB CB s</value></node>
    <node>20<value>CG CB s</value></node>
    <node>24<value>1HG CG s</value></node>
    <node>25<value>2HG CG s</value></node>
    <node>26<value>CD N s</value></node>
    <node>27<value>CD CG s</value></node>
    <node>30<value>1HD CD s</value></node>
    <node>31<value>2HD CD s</value></node>
    <node>32<value>OXT C s</value></node>
    <node>33<value>1H N s</value></node>
    <node>34<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>
		<node>PRO-M
			<node>Properties
				<node>C_TERMINAL</node>
				<node>N_TERMINAL</node>
 			</node>
		</node>
		<node>PRO-C
			<node>Delete
				<node>1H</node>
				<node>2H</node>
			</node>
			<node>Properties
				<node>C_TERMINAL</node>
 			</node>
		</node>
 		<node>PRO-N
 			<node>Delete
	 			<node>OXT</node>
 			</node>
 			<node>Properties
 				<node>N_TERMINAL</node>
			</node>
		</node>
	</node>
</node>