Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite/data/fragments/PRO.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>PRO
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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2 <node>Names
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3 <node>Proline</node>
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4 <node>Prolin</node>
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5 <node>Pro</node>
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6 <node>P</node>
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7 </node>
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8 <node>Atoms
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9 <node>N<value>N 0.03190848 1.374047 -0.2465853</value></node>
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10 <node>CA<value>C 0.4437964 0.4522487 -1.313841</value></node>
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11 <node>HA<value>H -0.4329885 0.1122399 -1.866649</value></node>
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12 <node>C<value>C 1.153984 -0.7795747 -0.7384319</value></node>
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13 <node>O<value>O 2.396496 -0.7261156 -0.5988901</value></node>
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14 <node>CB<value>C 1.34565 1.283736 -2.23033</value></node>
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15 <node>1HB<value>H 2.062533 0.6767905 -2.785621</value></node>
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16 <node>2HB<value>H 0.7182986 1.840951 -2.927554</value></node>
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17 <node>CG<value>C 2.02933 2.275858 -1.278275</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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18 <node>1HG<value>H 3.057449 1.966999 -1.081919</value></node>
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19 <node>2HG<value>H 2.018846 3.280874 -1.702292</value></node>
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20 <node>CD<value>C 1.21179 2.210818 0.01815094</value></node>
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21 <node>1HD<value>H 0.9135454 3.204023 0.3557259</value></node>
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22 <node>2HD<value>H 1.815136 1.733186 0.791898</value></node>
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23 <node>OXT<value>O 0.4228693 -1.712297 -0.3395816</value></node>
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24 <node>1H<value>H -0.2823305 0.8858488 0.5799416</value></node>
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25 <node>2H<value>H -0.7056003 1.96474 -0.6034356</value></node>
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26 </node>
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27 <node>Bonds
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28 <node>5<value>CA N s</value></node>
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29 <node>9<value>HA CA s</value></node>
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30 <node>10<value>C CA s</value></node>
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31 <node>13<value>O C d</value></node>
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32 <node>14<value>CB CA s</value></node>
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33 <node>18<value>1HB CB s</value></node>
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34 <node>19<value>2HB CB s</value></node>
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35 <node>20<value>CG CB s</value></node>
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36 <node>24<value>1HG CG s</value></node>
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37 <node>25<value>2HG CG s</value></node>
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38 <node>26<value>CD N s</value></node>
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39 <node>27<value>CD CG s</value></node>
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40 <node>30<value>1HD CD s</value></node>
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41 <node>31<value>2HD CD s</value></node>
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42 <node>32<value>OXT C s</value></node>
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43 <node>33<value>1H N s</value></node>
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44 <node>34<value>2H N s</value></node>
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45 </node>
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46 <node>Connections
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47 <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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48 <node>C-term<value>C N-term s 1.33 0.5</value></node>
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49 </node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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50 <node>Properties
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51 <node>AMINO_ACID</node>
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52 </node>
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53 <node>Variants
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54 <node>Default
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55 <node>Delete
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56 <node>OXT</node>
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57 <node>1H</node>
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58 <node>2H</node>
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59 </node>
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60 </node>
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61 <node>PRO-M
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62 <node>Properties
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63 <node>C_TERMINAL</node>
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64 <node>N_TERMINAL</node>
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65 </node>
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66 </node>
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67 <node>PRO-C
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68 <node>Delete
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69 <node>1H</node>
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71 </node>
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72 <node>Properties
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73 <node>C_TERMINAL</node>
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74 </node>
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75 </node>
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76 <node>PRO-N
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77 <node>Delete
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78 <node>OXT</node>
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79 </node>
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80 <node>Properties
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81 <node>N_TERMINAL</node>
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82 </node>
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83 </node>
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84 </node>
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85 </node>