Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite-1.5/data/fragments/SER.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>SER
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2 <node>Names
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3 <node>Serine</node>
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4 <node>Serin</node>
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5 <node>Ser</node>
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6 <node>S</node>
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7 </node>
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8 <node>Atoms
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9 <node>N<value>N 0.1130663 1.226434 -0.1468897</value></node>
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10 <node>3H<value>H 0.8968111 1.837972 0.05464922</value></node>
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11 <node>CA<value>C -0.7048293 1.905604 -1.168307</value></node>
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12 <node>HA<value>H -0.2017423 1.780946 -2.128185</value></node>
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13 <node>C<value>C -0.7701361 3.410257 -0.8778276</value></node>
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14 <node>O<value>O 0.1488766 3.858471 -0.1539113</value></node>
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15 <node>CB<value>C -2.088618 1.24965 -1.250489</value></node>
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16 <node>1HB<value>H -1.956628 0.1725609 -1.368818</value></node>
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17 <node>2HB<value>H -2.637483 1.435655 -0.3253672</value></node>
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18 <node>OG<value>O -2.817839 1.744102 -2.356831</value></node>
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19 <node>HG<value>H -3.648096 1.264079 -2.429246</value></node>
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20 <node>OXT<value>O -1.487331 4.10633 -1.629405</value></node>
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21 <node>1H<value>H -0.4311985 1.10388 0.6950446</value></node>
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22 <node>2H<value>H 0.4303224 0.3296314 -0.4862972</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>OG CB s</value></node>
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34 <node>23<value>HG OG s</value></node>
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35 <node>24<value>OXT C s</value></node>
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36 <node>25<value>1H N s</value></node>
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37 <node>26<value>2H N 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>
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43 <node>Properties
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44 <node>AMINO_ACID</node>
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45 </node>
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46 <node>Variants
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47 <node>Default
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48 <node>Delete
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49 <node>OXT</node>
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50 <node>1H</node>
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51 <node>2H</node>
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52 </node>
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53 <node>Rename
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54 <node>3H<value>H</value></node>
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55 </node>
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56 </node>
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57 <node>SER-M
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58 <node>Properties
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59 <node>N_TERMINAL</node>
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60 <node>C_TERMINAL</node>
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61 </node>
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62 </node>
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63 <node>SER-N
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64 <node>Delete
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65 <node>OXT</node>
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66 </node>
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67 <node>Properties
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68 <node>N_TERMINAL</node>
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69 </node>
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70 </node>
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71 <node>SER-C
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72 <node>Delete
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73 <node>1H</node>
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74 <node>2H</node>
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75 </node>
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76 <node>Rename
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77 <node>3H<value>H</value></node>
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78 </node>
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79 <node>Properties
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80 <node>C_TERMINAL</node>
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81 </node>
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82 </node>
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83 </node>
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84 </node>