diff CADDSuite-1.5/data/fragments/SER.db @ 7:bfab27640f5e draft

CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:13:59 -0400
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.5/data/fragments/SER.db	Tue Jul 24 11:13:59 2012 -0400
@@ -0,0 +1,84 @@
+<node>SER
+	<node>Names
+		<node>Serine</node>
+		<node>Serin</node>
+		<node>Ser</node>
+		<node>S</node>
+	</node>
+	<node>Atoms
+		<node>N<value>N 0.1130663 1.226434 -0.1468897</value></node>
+		<node>3H<value>H 0.8968111 1.837972 0.05464922</value></node>
+		<node>CA<value>C -0.7048293 1.905604 -1.168307</value></node>
+		<node>HA<value>H -0.2017423 1.780946 -2.128185</value></node>
+		<node>C<value>C -0.7701361 3.410257 -0.8778276</value></node>
+		<node>O<value>O 0.1488766 3.858471 -0.1539113</value></node>
+		<node>CB<value>C -2.088618 1.24965 -1.250489</value></node>
+		<node>1HB<value>H -1.956628 0.1725609 -1.368818</value></node>
+		<node>2HB<value>H -2.637483 1.435655 -0.3253672</value></node>
+		<node>OG<value>O -2.817839 1.744102 -2.356831</value></node>
+		<node>HG<value>H -3.648096 1.264079 -2.429246</value></node>
+		<node>OXT<value>O -1.487331 4.10633 -1.629405</value></node>
+		<node>1H<value>H -0.4311985 1.10388 0.6950446</value></node>
+		<node>2H<value>H 0.4303224 0.3296314 -0.4862972</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>OG CB s</value></node>
+		<node>23<value>HG OG s</value></node>
+		<node>24<value>OXT C s</value></node>
+		<node>25<value>1H N s</value></node>
+		<node>26<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>SER-M
+			<node>Properties
+				<node>N_TERMINAL</node>
+				<node>C_TERMINAL</node>
+			</node>
+		</node>
+		<node>SER-N
+			<node>Delete
+				<node>OXT</node>
+			</node>
+			<node>Properties
+				<node>N_TERMINAL</node>
+			</node>
+		</node>
+		<node>SER-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>