Mercurial > repos > marcel > caddsuite_mac10_6

annotate CADDSuite-1.1/data/fragments/TRP.db @ 6:decca54699e3

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Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:07:03 -0500
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6
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1 <node>TRP
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2 <node>Names
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3 <node>Tryptophane</node>
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4 <node>Tryptophan</node>
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5 <node>Trp</node>
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6 <node>W</node>
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7 </node>
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8 <node>Atoms
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9 <node>N<value>N 0.06601259 1.26337 0.1174229</value></node>
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10 <node>3H<value>H 0.6980239 1.889212 0.6011554</value></node>
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11 <node>CA<value>C -0.7641827 2.069947 -0.7944807</value></node>
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12 <node>HA<value>H -0.09635611 2.49911 -1.541994</value></node>
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13 <node>C<value>C -1.398304 3.240995 -0.03709874</value></node>
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14 <node>O<value>O -0.5874859 4.036549 0.4871631</value></node>
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15 <node>CB<value>C -1.786919 1.186925 -1.524096</value></node>
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16 <node>1HB<value>H -1.239827 0.4012884 -2.046958</value></node>
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17 <node>2HB<value>H -2.428179 0.7027346 -0.7858279</value></node>
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18 <node>CG<value>C -2.643165 1.884437 -2.539373</value></node>
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19 <node>CD1<value>C -3.982776 2.050424 -2.457166</value></node>
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20 <node>HD1<value>H -4.607287 1.697167 -1.648804</value></node>
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21 <node>CD2<value>C -2.239992 2.518021 -3.792893</value></node>
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22 <node>NE1<value>N -4.432695 2.747722 -3.558181</value></node>
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23 <node>HE1<value>H -5.40488 2.982779 -3.697329</value></node>
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24 <node>CE2<value>C -3.401079 3.062783 -4.417417</value></node>
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25 <node>CE3<value>C -1.011219 2.68937 -4.467488</value></node>
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26 <node>HE3<value>H -0.1073443 2.284464 -4.037195</value></node>
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27 <node>CZ2<value>C -3.347395 3.744152 -5.642442</value></node>
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28 <node>HZ2<value>H -4.246768 4.143939 -6.087246</value></node>
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29 <node>CZ3<value>C -0.945238 3.371593 -5.697227</value></node>
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30 <node>HZ3<value>H 0.006688994 3.489207 -6.194728</value></node>
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31 <node>CH2<value>C -2.108581 3.899702 -6.284111</value></node>
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32 <node>HH2<value>H -2.049103 4.422244 -7.228023</value></node>
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33 <node>OXT<value>O -2.601413 3.132993 0.2872543</value></node>
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34 <node>1H<value>H 0.590273 0.5789365 -0.4086703</value></node>
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35 <node>2H<value>H -0.5252197 0.7968075 0.7903904</value></node>
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36 </node>
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37 <node>Bonds
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38 <node>5<value>3H N s</value></node>
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39 <node>6<value>CA N s</value></node>
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40 <node>10<value>HA CA s</value></node>
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41 <node>11<value>C CA s</value></node>
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42 <node>14<value>O C d</value></node>
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43 <node>15<value>CB CA s</value></node>
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44 <node>19<value>1HB CB s</value></node>
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45 <node>20<value>2HB CB s</value></node>
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46 <node>21<value>CG CB s</value></node>
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47 <node>24<value>CD1 CG a</value></node>
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48 <node>27<value>HD1 CD1 s</value></node>
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49 <node>28<value>CD2 CG a</value></node>
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50 <node>31<value>NE1 CD1 a</value></node>
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51 <node>34<value>HE1 NE1 s</value></node>
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52 <node>35<value>CE2 CD2 a</value></node>
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53 <node>36<value>CE2 NE1 a</value></node>
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54 <node>39<value>CE3 CD2 a</value></node>
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55 <node>41<value>HE3 CE3 s</value></node>
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56 <node>42<value>CZ2 CE2 a</value></node>
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57 <node>45<value>HZ2 CZ2 s</value></node>
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58 <node>47<value>CZ3 CE3 a</value></node>
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59 <node>49<value>HZ3 CZ3 s</value></node>
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60 <node>50<value>CH2 CZ2 a</value></node>
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61 <node>51<value>CH2 CZ3 a</value></node>
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62 <node>53<value>HH2 CH2 s</value></node>
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63 <node>54<value>OXT C s</value></node>
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64 <node>55<value>1H N s</value></node>
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65 <node>56<value>2H N s</value></node>
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66 </node>
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67 <node>Connections
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68 <node>N-term<value>N C-term s 1.33 0.5</value></node>
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69 <node>C-term<value>C N-term s 1.33 0.5</value></node>
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70 </node>
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71 <node>Properties
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72 <node>AMINO_ACID</node>
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73 </node>
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74 <node>Variants
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75 <node>Default
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76 <node>Delete
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77 <node>OXT</node>
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78 <node>1H</node>
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79 <node>2H</node>
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80 </node>
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81 <node>Rename
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82 <node>3H<value>H</value></node>
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83 </node>
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84 </node>
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85 <node>TRP-M
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86 <node>Properties
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87 <node>C_TERMINAL</node>
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88 <node>N_TERMINAL</node>
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89 </node>
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90 </node>
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91 <node>TRP-C
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92 <node>Delete
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93 <node>1H</node>
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94 <node>2H</node>
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95 </node>
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96 <node>Rename
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97 <node>3H<value>H</value></node>
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98 </node>
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99 <node>Properties
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100 <node>C_TERMINAL</node>
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101 </node>
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102 </node>
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103 <node>TRP-N
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104 <node>Delete
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105 <node>OXT</node>
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106 </node>
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107 <node>Properties
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108 <node>N_TERMINAL</node>
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109 </node>
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110 </node>
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111 </node>
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112 </node>