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annotate CADDSuite-1.5/data/fragments/THR.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>THR
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2 <node>Names
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3 <node>Threonine</node>
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4 <node>Threonin</node>
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5 <node>Thr</node>
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6 <node>T</node>
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7 </node>
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8 <node>Atoms
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9 <node>N<value>N 0.07944571 1.265783 -0.06982248</value></node>
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10 <node>3H<value>H 0.9103429 1.833856 0.0462634</value></node>
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11 <node>CA<value>C -0.730729 1.899472 -1.127707</value></node>
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12 <node>HA<value>H -0.2399387 1.69489 -2.079941</value></node>
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13 <node>C<value>C -0.7224239 3.419906 -0.9435946</value></node>
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14 <node>O<value>O 0.3746189 3.909003 -0.5883108</value></node>
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15 <node>CB<value>C -2.153607 1.314487 -1.182294</value></node>
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16 <node>HB<value>H -2.679771 1.729994 -2.044027</value></node>
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17 <node>OG1<value>O -2.862524 1.651035 -0.00717756</value></node>
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18 <node>HG1<value>H -3.698466 1.178201 0.002366092</value></node>
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19 <node>CG2<value>C -2.126356 -0.2100642 -1.334626</value></node>
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20 <node>1HG2<value>H -3.140605 -0.5875605 -1.466431</value></node>
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21 <node>2HG2<value>H -1.532317 -0.4833375 -2.207111</value></node>
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22 <node>3HG2<value>H -1.690858 -0.6725402 -0.448057</value></node>
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23 <node>1H<value>H -0.4419178 1.260401 0.7952214</value></node>
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24 <node>2H<value>H 0.324596 0.3214647 -0.3308986</value></node>
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25 <node>OXT<value>O -1.661421 4.065769 -1.458723</value></node>
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26 </node>
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27 <node>Bonds
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28 <node>5<value>3H N s</value></node>
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29 <node>6<value>CA N s</value></node>
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30 <node>10<value>HA CA s</value></node>
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31 <node>11<value>C CA s</value></node>
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32 <node>14<value>O C d</value></node>
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33 <node>15<value>CB CA s</value></node>
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34 <node>19<value>HB CB s</value></node>
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35 <node>20<value>OG1 CB s</value></node>
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36 <node>22<value>HG1 OG1 s</value></node>
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37 <node>23<value>CG2 CB s</value></node>
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38 <node>27<value>1HG2 CG2 s</value></node>
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39 <node>28<value>2HG2 CG2 s</value></node>
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40 <node>29<value>3HG2 CG2 s</value></node>
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41 <node>30<value>1H N s</value></node>
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42 <node>31<value>2H N s</value></node>
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43 <node>32<value>OXT C s</value></node>
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44 </node>
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45 <node>Connections
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46 <node>N-term<value>N C-term s 1.33 0.5</value></node>
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47 <node>C-term<value>C N-term s 1.33 0.5</value></node>
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48 </node>
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49 <node>Properties
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50 <node>AMINO_ACID</node>
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51 </node>
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52 <node>Variants
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53 <node>Default
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54 <node>Delete
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55 <node>OXT</node>
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56 <node>1H</node>
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57 <node>2H</node>
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58 </node>
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59 <node>Rename
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60 <node>3H<value>H</value></node>
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61 </node>
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62 </node>
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63 <node>THR-M
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64 <node>Properties
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65 <node>C_TERMINAL</node>
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66 <node>N_TERMINAL</node>
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67 </node>
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68 </node>
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69 <node>THR-C
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70 <node>Delete
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71 <node>1H</node>
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72 <node>2H</node>
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73 </node>
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74 <node>Rename
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75 <node>3H<value>H</value></node>
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76 </node>
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77 <node>Properties
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78 <node>C_TERMINAL</node>
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79 </node>
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80 </node>
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81 <node>THR-N
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82 <node>Delete
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83 <node>OXT</node>
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84 </node>
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85 <node>Properties
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86 <node>N_TERMINAL</node>
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87 </node>
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88 </node>
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89 </node>
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90 </node>