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diff CADDSuite/data/fragments/CYS.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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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/fragments/CYS.db	Tue Jun 07 16:43:30 2011 -0400
@@ -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>