Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite/data/fragments/ILE.db @ 7:5b29b679ee6d

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Uploaded Version 0.95
author marcel
date Tue, 12 Jul 2011 10:29:49 -0400
parents bac3c274238f
children
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bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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1 <node>ILE
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2 <node>Names
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3 <node>Isoleucine</node>
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4 <node>Isoleucin</node>
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5 <node>Ile</node>
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6 <node>I</node>
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7 </node>
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8 <node>Atoms
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9 <node>N<value>N 0.1219419 1.159209 -0.1919851</value></node>
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10 <node>3H<value>H 0.9740559 1.689959 -0.04711162</value></node>
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11 <node>CA<value>C -0.7030041 1.935257 -1.138673</value></node>
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12 <node>HA<value>H -0.2842833 1.745549 -2.127681</value></node>
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13 <node>C<value>C -0.5392811 3.43721 -0.8683466</value></node>
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14 <node>O<value>O 0.4636989 3.750649 -0.1867381</value></node>
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15 <node>CB<value>C -2.165631 1.439687 -1.121375</value></node>
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16 <node>HB<value>H -2.124804 0.349284 -1.14618</value></node>
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17 <node>CG1<value>C -2.945574 1.890833 -2.370761</value></node>
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18 <node>1HG1<value>H -3.189406 2.951118 -2.312008</value></node>
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19 <node>2HG1<value>H -2.330654 1.72068 -3.255403</value></node>
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20 <node>CG2<value>C -2.890608 1.852801 0.1693949</value></node>
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21 <node>1HG2<value>H -3.851115 1.343782 0.2388784</value></node>
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22 <node>2HG2<value>H -2.299751 1.573039 1.041283</value></node>
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23 <node>3HG2<value>H -3.060911 2.929328 0.1868919</value></node>
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24 <node>CD1<value>C -4.249351 1.108805 -2.558935</value></node>
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25 <node>1HD1<value>H -4.709754 1.403511 -3.502415</value></node>
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26 <node>2HD1<value>H -4.043807 0.03831363 -2.586494</value></node>
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27 <node>3HD1<value>H -4.947758 1.324118 -1.751006</value></node>
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28 <node>1H<value>H -0.3580201 1.071109 0.6916124</value></node>
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29 <node>2H<value>H 0.3236403 0.2433889 -0.5670705</value></node>
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30 <node>OXT<value>O -1.135264 4.21782 -1.641576</value></node>
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31 </node>
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32 <node>Bonds
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51 <node>40<value>1H N s</value></node>
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53 <node>42<value>OXT C s</value></node>
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54 </node>
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55 <node>Connections
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56 <node>N-term<value>N C-term s 1.33 0.5</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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57 <node>C-term<value>C N-term s 1.33 0.5</value></node>
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58 </node>
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59 <node>Properties
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60 <node>AMINO_ACID</node>
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61 </node>
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62 <node>Variants
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63 <node>Default
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64 <node>Delete
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65 <node>OXT</node>
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66 <node>1H</node>
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67 <node>2H</node>
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68 </node>
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69 <node>Rename
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70 <node>3H<value>H</value></node>
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71 </node>
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72 </node>
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73 <node>ILE-M
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74 <node>Properties
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75 <node>C_TERMINAL</node>
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76 <node>N_TERMINAL</node>
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77 </node>
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78 </node>
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79 <node>ILE-C
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80 <node>Delete
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81 <node>1H</node>
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82 <node>2H</node>
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83 </node>
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84 <node>Rename
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85 <node>3H<value>H</value></node>
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86 </node>
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87 <node>Properties
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88 <node>C_TERMINAL</node>
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89 </node>
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90 </node>
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91 <node>ILE-N
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92 <node>Delete
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93 <node>OXT</node>
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94 </node>
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95 <node>Properties
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96 <node>N_TERMINAL</node>
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97 </node>
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98 </node>
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99 </node>
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100 </node>