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view CADDSuite/data/fragments/PHE.db @ 1:0dcf542923ab

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author g2cmnty@test-web1.g2.bx.psu.edu
date Tue, 28 Jun 2011 10:39:47 -0400
parents 8ce0411aaeb3
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<node>PHE
	<node>Names
		<node>Phenylalanine</node>
		<node>Phenylalanin</node>
		<node>Phe</node>
		<node>F</node>
	</node>
	<node>Atoms
		<node>N<value>N 0.1341407 1.351202 -0.07911759</value></node>
		<node>3H<value>H 0.803193 2.035005 0.2534044</value></node>
		<node>CA<value>C -0.7211604 2.001838 -1.087341</value></node>
		<node>HA<value>H -0.07892336 2.270821 -1.926756</value></node>
		<node>C<value>C -1.300131 3.307535 -0.5325462</value></node>
		<node>O<value>O -0.4477309 4.171679 -0.229457</value></node>
		<node>CB<value>C -1.791856 1.027805 -1.599674</value></node>
		<node>1HB<value>H -1.28636 0.160502 -2.026756</value></node>
		<node>2HB<value>H -2.380364 0.6727667 -0.7525354</value></node>
		<node>CG<value>C -2.70873 1.607533 -2.661208</value></node>
		<node>CD1<value>C -4.074711 1.815559 -2.387768</value></node>
		<node>HD1<value>H -4.496757 1.527902 -1.435336</value></node>
		<node>CD2<value>C -2.185439 1.971959 -3.916095</value></node>
		<node>HD2<value>H -1.142983 1.801105 -4.144545</value></node>
		<node>CE1<value>C -4.90709 2.399215 -3.358655</value></node>
		<node>HE1<value>H -5.955226 2.557371 -3.147432</value></node>
		<node>CE2<value>C -3.019025 2.554821 -4.88633</value></node>
		<node>HE2<value>H -2.61471 2.832835 -5.84938</value></node>
		<node>CZ<value>C -4.379117 2.771946 -4.606688</value></node>
		<node>HZ<value>H -5.020426 3.217529 -5.354036</value></node>
		<node>1H<value>H -0.4341985 1.034029 0.6931909</value></node>
		<node>2H<value>H 0.6169096 0.5661594 -0.4922875</value></node>
		<node>OXT<value>O -2.460581 3.26509 -0.06804343</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>CG CB s</value></node>
    <node>24<value>CD1 CG a</value></node>
    <node>27<value>HD1 CD1 s</value></node>
    <node>28<value>CD2 CG a</value></node>
    <node>31<value>HD2 CD2 s</value></node>
    <node>32<value>CE1 CD1 a</value></node>
    <node>35<value>HE1 CE1 s</value></node>
    <node>36<value>CE2 CD2 a</value></node>
    <node>39<value>HE2 CE2 s</value></node>
    <node>40<value>CZ CE1 a</value></node>
    <node>41<value>CZ CE2 a</value></node>
    <node>43<value>HZ CZ s</value></node>
    <node>44<value>1H N s</value></node>
    <node>45<value>2H N s</value></node>
    <node>46<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>PHE-M
			<node>Properties
				<node>C_TERMINAL</node>
				<node>N_TERMINAL</node>
			</node>
		</node>
		<node>PHE-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>PHE-N
			<node>Delete
				<node>OXT</node>
			</node>
			<node>Properties
				<node>N_TERMINAL</node>
			</node>
		</node>
	</node>
</node>