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diff CADDSuite-1.0.1/data/fragments/THR.db @ 9:2cff9609f2c7

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author marcel
date Tue, 15 Nov 2011 10:40:26 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.0.1/data/fragments/THR.db	Tue Nov 15 10:40:26 2011 -0500
@@ -0,0 +1,90 @@
+<node>THR
+	<node>Names
+		<node>Threonine</node>
+		<node>Threonin</node>
+		<node>Thr</node>
+		<node>T</node>
+	</node>
+	<node>Atoms
+		<node>N<value>N 0.07944571 1.265783 -0.06982248</value></node>
+		<node>3H<value>H 0.9103429 1.833856 0.0462634</value></node>
+		<node>CA<value>C -0.730729 1.899472 -1.127707</value></node>
+		<node>HA<value>H -0.2399387 1.69489 -2.079941</value></node>
+		<node>C<value>C -0.7224239 3.419906 -0.9435946</value></node>
+		<node>O<value>O 0.3746189 3.909003 -0.5883108</value></node>
+		<node>CB<value>C -2.153607 1.314487 -1.182294</value></node>
+		<node>HB<value>H -2.679771 1.729994 -2.044027</value></node>
+		<node>OG1<value>O -2.862524 1.651035 -0.00717756</value></node>
+		<node>HG1<value>H -3.698466 1.178201 0.002366092</value></node>
+		<node>CG2<value>C -2.126356 -0.2100642 -1.334626</value></node>
+		<node>1HG2<value>H -3.140605 -0.5875605 -1.466431</value></node>
+		<node>2HG2<value>H -1.532317 -0.4833375 -2.207111</value></node>
+		<node>3HG2<value>H -1.690858 -0.6725402 -0.448057</value></node>
+		<node>1H<value>H -0.4419178 1.260401 0.7952214</value></node>
+		<node>2H<value>H 0.324596 0.3214647 -0.3308986</value></node>
+		<node>OXT<value>O -1.661421 4.065769 -1.458723</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>OG1 CB s</value></node>
+    <node>22<value>HG1 OG1 s</value></node>
+    <node>23<value>CG2 CB s</value></node>
+    <node>27<value>1HG2 CG2 s</value></node>
+    <node>28<value>2HG2 CG2 s</value></node>
+    <node>29<value>3HG2 CG2 s</value></node>
+    <node>30<value>1H N s</value></node>
+    <node>31<value>2H N s</value></node>
+    <node>32<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>THR-M
+			<node>Properties
+				<node>C_TERMINAL</node>
+				<node>N_TERMINAL</node>
+			</node>
+		</node>
+		<node>THR-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>THR-N
+			<node>Delete
+				<node>OXT</node>
+			</node>
+			<node>Properties
+			<node>N_TERMINAL</node>
+			</node>
+		</node>
+	</node>
+</node>