Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite-1.5/data/fragments/CYS.db @ 16:1a24aef40d01 draft

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author marcel
date Tue, 24 Jul 2012 11:10:07 -0400
parents ac342506cd4e
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15
ac342506cd4e CADDSuite version 1.5
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1 <node>CYS
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2 <node>Names
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3 <node>Cysteine</node>
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4 <node>Cystein</node>
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5 <node>Cys</node>
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6 <node>C</node>
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7 </node>
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8 <node>Atoms
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9 <node>N<value>N 0.02405081 1.288152 -0.04523527</value></node>
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10 <node>3H<value>H 0.9139157 1.764642 0.02587458</value></node>
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11 <node>CA<value>C -0.7231978 1.84877 -1.18869</value></node>
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12 <node>HA<value>H -0.1383485 1.663318 -2.090963</value></node>
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13 <node>C<value>C -0.8891953 3.364114 -1.049031</value></node>
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14 <node>O<value>O 0.1143772 4.039036 -1.368143</value></node>
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15 <node>CB<value>C -2.074845 1.154028 -1.367605</value></node>
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16 <node>1HB<value>H -1.930864 0.09969049 -1.603445</value></node>
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17 <node>2HB<value>H -2.672614 1.244251 -0.4604313</value></node>
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18 <node>SG<value>S -2.936402 1.968095 -2.733035</value></node>
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19 <node>HG<value>H -4.084388 1.292503 -2.621688</value></node>
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20 <node>1H<value>H -0.5030248 1.428972 0.8047693</value></node>
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21 <node>2H<value>H 0.1769028 0.3003187 -0.1898637</value></node>
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22 <node>OXT<value>O -1.790595 3.760744 -0.2774832</value></node>
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23 </node>
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24 <node>Bonds
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25 <node>5<value>3H N s</value></node>
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26 <node>6<value>CA N s</value></node>
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27 <node>10<value>HA CA s</value></node>
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28 <node>11<value>C CA s</value></node>
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29 <node>14<value>O C d</value></node>
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30 <node>15<value>CB CA s</value></node>
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31 <node>19<value>1HB CB s</value></node>
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32 <node>20<value>2HB CB s</value></node>
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33 <node>21<value>SG CB s</value></node>
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34 <node>25<value>HG SG s</value></node>
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35 <node>28<value>1H N s</value></node>
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36 <node>29<value>2H N s</value></node>
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37 <node>30<value>OXT C s</value></node>
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38 </node>
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39 <node>Connections
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40 <node>N-term<value>N C-term s 1.33 0.5</value></node>
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41 <node>C-term<value>C N-term s 1.33 0.5</value></node>
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42 <node>S-term<value>SG S-term s 2.05 0.5</value></node>
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43 </node>
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44 <node>Properties
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45 <node>AMINO_ACID</node>
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46 </node>
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47 <node>Variants
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48 <node>Default
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49 <node>Delete
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50 <node>OXT</node>
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51 <node>1H</node>
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52 <node>2H</node>
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53 </node>
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54 <node>Rename
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55 <node>3H<value>H</value></node>
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56 </node>
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57 </node>
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58 <node>CYS-M
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59 <node>Properties
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60 <node>C_TERMINAL</node>
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61 <node>N_TERMINAL</node>
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62 </node>
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63 </node>
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64 <node>CYS-N
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65 <node>Delete
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66 <node>OXT</node>
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67 </node>
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68 <node>Properties
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69 <node>N_TERMINAL</node>
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70 </node>
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71 </node>
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72 <node>CYS-S
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73 <node>Delete
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74 <node>OXT</node>
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75 <node>1H</node>
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76 <node>2H</node>
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77 <node>HG</node>
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78 </node>
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79 <node>Rename
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80 <node>3H<value>H</value></node>
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81 </node>
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82 <node>Properties
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83 <node>HAS_SSBOND</node>
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84 </node>
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85 </node>
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86 <node>CYS-CS
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87 <node>Delete
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88 <node>1H</node>
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89 <node>2H</node>
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90 <node>HG</node>
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91 </node>
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92 <node>Rename
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93 <node>3H<value>H</value></node>
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94 </node>
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95 <node>Properties
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96 <node>C_TERMINAL</node>
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97 <node>HAS_SSBOND</node>
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98 </node>
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99 </node>
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100 <node>CYS-NS
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101 <node>Delete
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102 <node>OXT</node>
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103 <node>HG</node>
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104 </node>
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105 <node>Properties
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106 <node>N_TERMINAL</node>
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107 <node>HAS_SSBOND</node>
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108 </node>
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109 </node>
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110 <node>CYS-C
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111 <node>Delete
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112 <node>1H</node>
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113 <node>2H</node>
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114 </node>
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115 <node>Rename
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116 <node>3H<value>H</value></node>
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117 </node>
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118 <node>Properties
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119 <node>C_TERMINAL</node>
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120 </node>
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121 </node>
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122 </node>
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123 </node>