Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.1/data/fragments/PHE.db @ 6:decca54699e3
Uploaded Version 1.1
author | marcel |
---|---|
date | Thu, 12 Jan 2012 11:07:03 -0500 |
parents | |
children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.1/data/fragments/PHE.db Thu Jan 12 11:07:03 2012 -0500 @@ -0,0 +1,103 @@ +<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>