Mercurial > repos > marcel > caddsuite_linux_x86_64

diff CADDSuite-1.0/data/fragments/ALA.db @ 14:55c32b55c2c2

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Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:00:43 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.0/data/fragments/ALA.db	Thu Jan 12 11:00:43 2012 -0500
@@ -0,0 +1,82 @@
+<node>ALA
+	<node>Names
+		<node>Alanine</node>
+		<node>Alanin</node>
+		<node>Ala</node>
+		<node>A</node>
+	</node>
+	<node>Atoms
+		<node>N<value>N 0.09952427 1.425946 -0.01392276</value></node>
+		<node>3H<value>H 0.9122966 2.021833 0.09543685</value></node>
+		<node>CA<value>C -0.6343572 1.904422 -1.199327</value></node>
+		<node>HA<value>H -0.06613517 1.608824 -2.082189</value></node>
+		<node>C<value>C -0.7061328 3.434369 -1.195026</value></node>
+		<node>O<value>O 0.2770563 4.020259 -0.6877273</value></node>
+		<node>CB<value>C -2.018631 1.250585 -1.273356</value></node>
+		<node>1HB<value>H -2.525042 1.535779 -2.196084</value></node>
+		<node>2HB<value>H -1.909473 0.1656088 -1.256012</value></node>
+		<node>3HB<value>H -2.621985 1.560564 -0.4192078</value></node>
+		<node>OXT<value>O -1.554726 3.968913 -1.942107</value></node>
+		<node>1H<value>H -0.4859746 1.514033 0.8043322</value></node>
+		<node>2H<value>H 0.3756785 0.4622824 -0.137128</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>3HB CB s</value></node>
+		<node>22<value>OXT C s</value></node>
+		<node>23<value>1H N s</value></node>
+		<node>24<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<value></value></node>
+				<node>1H<value></value></node>
+				<node>2H<value></value></node>
+			</node>
+			<node>Rename
+				<node>3H<value>H</value></node>
+			</node>
+		</node>
+		<node>ALA-M
+			<node>Properties
+				<node>C_TERMINAL</node>
+				<node>N_TERMINAL</node>
+			</node>
+		</node>
+		<node>ALA-C
+			<node>Delete
+				<node>1H<value></value></node>
+				<node>2H<value></value></node>
+			</node>
+			<node>Rename
+				<node>3H<value>H</value></node>
+			</node>
+			<node>Properties
+				<node>C_TERMINAL</node>
+			</node>
+		</node>
+		<node>ALA-N
+			<node>Delete
+				<node>OXT<value></value></node>
+			</node>
+			<node>Properties
+				<node>N_TERMINAL</node>
+			</node>
+		</node>
+	</node> 
+</node>