Mercurial > repos > marcel > caddsuite_mac10_6
view CADDSuite/data/fragments/ILE.db @ 1:0dcf542923ab
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author | g2cmnty@test-web1.g2.bx.psu.edu |
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date | Tue, 28 Jun 2011 10:39:47 -0400 |
parents | 8ce0411aaeb3 |
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<node>ILE <node>Names <node>Isoleucine</node> <node>Isoleucin</node> <node>Ile</node> <node>I</node> </node> <node>Atoms <node>N<value>N 0.1219419 1.159209 -0.1919851</value></node> <node>3H<value>H 0.9740559 1.689959 -0.04711162</value></node> <node>CA<value>C -0.7030041 1.935257 -1.138673</value></node> <node>HA<value>H -0.2842833 1.745549 -2.127681</value></node> <node>C<value>C -0.5392811 3.43721 -0.8683466</value></node> <node>O<value>O 0.4636989 3.750649 -0.1867381</value></node> <node>CB<value>C -2.165631 1.439687 -1.121375</value></node> <node>HB<value>H -2.124804 0.349284 -1.14618</value></node> <node>CG1<value>C -2.945574 1.890833 -2.370761</value></node> <node>1HG1<value>H -3.189406 2.951118 -2.312008</value></node> <node>2HG1<value>H -2.330654 1.72068 -3.255403</value></node> <node>CG2<value>C -2.890608 1.852801 0.1693949</value></node> <node>1HG2<value>H -3.851115 1.343782 0.2388784</value></node> <node>2HG2<value>H -2.299751 1.573039 1.041283</value></node> <node>3HG2<value>H -3.060911 2.929328 0.1868919</value></node> <node>CD1<value>C -4.249351 1.108805 -2.558935</value></node> <node>1HD1<value>H -4.709754 1.403511 -3.502415</value></node> <node>2HD1<value>H -4.043807 0.03831363 -2.586494</value></node> <node>3HD1<value>H -4.947758 1.324118 -1.751006</value></node> <node>1H<value>H -0.3580201 1.071109 0.6916124</value></node> <node>2H<value>H 0.3236403 0.2433889 -0.5670705</value></node> <node>OXT<value>O -1.135264 4.21782 -1.641576</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>CG2 CB s</value></node> <node>30<value>1HG2 CG2 s</value></node> <node>31<value>2HG2 CG2 s</value></node> <node>32<value>3HG2 CG2 s</value></node> <node>33<value>CD1 CG1 s</value></node> <node>37<value>1HD1 CD1 s</value></node> <node>38<value>2HD1 CD1 s</value></node> <node>39<value>3HD1 CD1 s</value></node> <node>40<value>1H N s</value></node> <node>41<value>2H N s</value></node> <node>42<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>ILE-M <node>Properties <node>C_TERMINAL</node> <node>N_TERMINAL</node> </node> </node> <node>ILE-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>ILE-N <node>Delete <node>OXT</node> </node> <node>Properties <node>N_TERMINAL</node> </node> </node> </node> </node>