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annotate CADDSuite-1.5/data/fragments/ALA.db @ 15:ac342506cd4e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
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1 <node>ALA
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2 <node>Names
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3 <node>Alanine</node>
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4 <node>Alanin</node>
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5 <node>Ala</node>
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6 <node>A</node>
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7 </node>
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8 <node>Atoms
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9 <node>N<value>N 0.09952427 1.425946 -0.01392276</value></node>
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10 <node>3H<value>H 0.9122966 2.021833 0.09543685</value></node>
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11 <node>CA<value>C -0.6343572 1.904422 -1.199327</value></node>
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12 <node>HA<value>H -0.06613517 1.608824 -2.082189</value></node>
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13 <node>C<value>C -0.7061328 3.434369 -1.195026</value></node>
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14 <node>O<value>O 0.2770563 4.020259 -0.6877273</value></node>
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15 <node>CB<value>C -2.018631 1.250585 -1.273356</value></node>
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16 <node>1HB<value>H -2.525042 1.535779 -2.196084</value></node>
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17 <node>2HB<value>H -1.909473 0.1656088 -1.256012</value></node>
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18 <node>3HB<value>H -2.621985 1.560564 -0.4192078</value></node>
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19 <node>OXT<value>O -1.554726 3.968913 -1.942107</value></node>
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20 <node>1H<value>H -0.4859746 1.514033 0.8043322</value></node>
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21 <node>2H<value>H 0.3756785 0.4622824 -0.137128</value></node>
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22 </node>
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23 <node>Bonds
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24 <node>5<value>3H N s</value></node>
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25 <node>6<value>CA N s</value></node>
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26 <node>10<value>HA CA s</value></node>
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27 <node>11<value>C CA s</value></node>
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28 <node>14<value>O C d</value></node>
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29 <node>15<value>CB CA s</value></node>
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30 <node>19<value>1HB CB s</value></node>
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31 <node>20<value>2HB CB s</value></node>
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32 <node>21<value>3HB CB s</value></node>
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33 <node>22<value>OXT C s</value></node>
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34 <node>23<value>1H N s</value></node>
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35 <node>24<value>2H N s</value></node>
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36 </node>
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37 <node>Connections
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38 <node>N-term<value>N C-term s 1.33 0.5</value></node>
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39 <node>C-term<value>C N-term s 1.33 0.5</value></node>
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40 </node>
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41 <node>Properties
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42 <node>AMINO_ACID</node>
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43 </node>
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44 <node>Variants
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45 <node>Default
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46 <node>Delete
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47 <node>OXT<value></value></node>
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48 <node>1H<value></value></node>
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49 <node>2H<value></value></node>
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50 </node>
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51 <node>Rename
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52 <node>3H<value>H</value></node>
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53 </node>
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54 </node>
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55 <node>ALA-M
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56 <node>Properties
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57 <node>C_TERMINAL</node>
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58 <node>N_TERMINAL</node>
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59 </node>
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60 </node>
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61 <node>ALA-C
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62 <node>Delete
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63 <node>1H<value></value></node>
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64 <node>2H<value></value></node>
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65 </node>
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66 <node>Rename
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67 <node>3H<value>H</value></node>
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68 </node>
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69 <node>Properties
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70 <node>C_TERMINAL</node>
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71 </node>
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72 </node>
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73 <node>ALA-N
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74 <node>Delete
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75 <node>OXT<value></value></node>
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76 </node>
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77 <node>Properties
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78 <node>N_TERMINAL</node>
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79 </node>
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80 </node>
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81 </node>
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82 </node>