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diff CADDSuite/data/fragments/VAL.db @ 7:5b29b679ee6d

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Uploaded Version 0.95
author marcel
date Tue, 12 Jul 2011 10:29:49 -0400
parents bac3c274238f
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/fragments/VAL.db	Tue Jul 12 10:29:49 2011 -0400
@@ -0,0 +1,94 @@
+<node>VAL
+	<node>Names
+		<node>Valine</node>
+		<node>Valin</node>
+		<node>Val</node>
+		<node>V</node>
+	</node>
+	<node>Atoms
+		<node>N<value>N 0.08111785 1.2013 -0.133711</value></node>
+		<node>3H<value>H 0.9032491 1.762717 0.06032801</value></node>
+		<node>CA<value>C -0.698245 1.931722 -1.152099</value></node>
+		<node>HA<value>H -0.2125321 1.7346 -2.108571</value></node>
+		<node>C<value>C -0.5967644 3.443358 -0.9052255</value></node>
+		<node>O<value>O 0.3370198 3.799585 -0.1501447</value></node>
+		<node>CB<value>C -2.141793 1.389981 -1.219405</value></node>
+		<node>HB<value>H -2.073082 0.3006792 -1.23859</value></node>
+		<node>CG1<value>C -2.976131 1.780723 0.008393872</value></node>
+		<node>1HG1<value>H -3.953726 1.301327 -0.05053521</value></node>
+		<node>2HG1<value>H -2.483032 1.448739 0.9220271</value></node>
+		<node>3HG1<value>H -3.118463 2.860577 0.05077193</value></node>
+		<node>CG2<value>C -2.878923 1.800528 -2.501579</value></node>
+		<node>1HG2<value>H -3.809818 1.237256 -2.575363</value></node>
+		<node>2HG2<value>H -3.122159 2.862025 -2.496346</value></node>
+		<node>3HG2<value>H -2.266089 1.572718 -3.374182</value></node>
+		<node>OXT<value>O -1.142181 4.189281 -1.746952</value></node>
+		<node>1H<value>H -0.4588342 1.115157 0.7148547</value></node>
+		<node>2H<value>H 0.3376986 0.2854735 -0.4735033</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>HB CB s</value></node>
+    <node>20<value>CG1 CB s</value></node>
+    <node>24<value>1HG1 CG1 s</value></node>
+    <node>25<value>2HG1 CG1 s</value></node>
+    <node>26<value>3HG1 CG1 s</value></node>
+    <node>27<value>CG2 CB s</value></node>
+    <node>31<value>1HG2 CG2 s</value></node>
+    <node>32<value>2HG2 CG2 s</value></node>
+    <node>33<value>3HG2 CG2 s</value></node>
+    <node>34<value>OXT C s</value></node>
+    <node>35<value>1H N s</value></node>
+    <node>36<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>VAL-M
+			<node>Properties
+				<node>N_TERMINAL</node>
+				<node>C_TERMINAL</node>
+			</node>
+		</node>
+		<node>VAL-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>VAL-N
+			<node>Delete
+				<node>OXT</node>
+			</node>
+			<node>Properties
+				<node>N_TERMINAL</node>
+			</node>
+		</node>
+	</node>
+</node>