Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite/data/fragments/LYS.db @ 5:b7a89b15646f

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Uploaded
author marcel
date Tue, 12 Jul 2011 10:23:33 -0400
parents bac3c274238f
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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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>LYS
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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2 <node>Names
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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3 <node>Lysine</node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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4 <node>Lysin</node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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5 <node>Lys</node>
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6 <node>K</node>
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7 </node>
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8 <node>Atoms
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9 <node>N<value>N 0.03796386 1.172592 -0.009692425</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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10 <node>3H<value>H 1.016744 1.426445 0.004398665</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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11 <node>CA<value>C -0.6562778 1.887361 -1.097957</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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12 <node>HA<value>H -0.1455905 1.623495 -2.025311</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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13 <node>C<value>C -0.5601511 3.406333 -0.9147748</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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14 <node>O<value>O -0.5440148 4.087965 -1.963232</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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15 <node>CB<value>C -2.114089 1.411355 -1.200695</value></node>
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16 <node>1HB<value>H -2.113627 0.3206328 -1.233166</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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17 <node>2HB<value>H -2.662723 1.730462 -0.3130743</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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18 <node>CG<value>C -2.816849 1.934443 -2.461919</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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19 <node>1HG<value>H -2.878444 3.023734 -2.425601</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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20 <node>2HG<value>H -2.232982 1.645706 -3.338356</value></node>
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21 <node>CD<value>C -4.230651 1.346997 -2.563318</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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22 <node>1HD<value>H -4.153291 0.2577495 -2.598617</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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23 <node>2HD<value>H -4.790445 1.632903 -1.669734</value></node>
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24 <node>CE<value>C -4.93697 1.869824 -3.82334</value></node>
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25 <node>1HE<value>H -4.991973 2.959915 -3.77821</value></node>
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26 <node>2HE<value>H -4.353527 1.590667 -4.70365</value></node>
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27 <node>NZ<value>N -6.304516 1.325968 -3.962642</value></node>
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28 <node>1HZ<value>H -6.733165 1.692468 -4.802127</value></node>
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29 <node>2HZ<value>H -6.276195 0.31765 -4.027733</value></node>
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30 <node>3HZ<value>H -6.870414 1.591293 -3.16824</value></node>
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31 <node>1H<value>H -0.3857403 1.416816 0.8740513</value></node>
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32 <node>2H<value>H -0.04427324 0.17682 -0.1571643</value></node>
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33 <node>OXT<value>O -0.7869474 3.85405 0.2308864</value></node>
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34 </node>
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35 <node>Bonds
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36 <node>5<value>3H N s</value></node>
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37 <node>6<value>CA N s</value></node>
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38 <node>10<value>HA CA s</value></node>
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39 <node>11<value>C CA s</value></node>
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40 <node>14<value>O C d</value></node>
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41 <node>15<value>CB CA s</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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42 <node>19<value>1HB CB s</value></node>
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43 <node>20<value>2HB CB s</value></node>
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44 <node>21<value>CG CB s</value></node>
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45 <node>25<value>1HG CG s</value></node>
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46 <node>26<value>2HG CG s</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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47 <node>27<value>CD CG s</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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48 <node>31<value>1HD CD s</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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49 <node>32<value>2HD CD s</value></node>
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50 <node>33<value>CE CD s</value></node>
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51 <node>37<value>1HE CE s</value></node>
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52 <node>38<value>2HE CE s</value></node>
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53 <node>39<value>NZ CE s</value></node>
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54 <node>43<value>1HZ NZ s</value></node>
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55 <node>44<value>2HZ NZ s</value></node>
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56 <node>45<value>3HZ NZ s</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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57 <node>46<value>1H N s</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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58 <node>47<value>2H N s</value></node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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59 <node>48<value>OXT C s</value></node>
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60 </node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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61 <node>Connections
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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62 <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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63 <node>C-term<value>C N-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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64 </node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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65 <node>Properties
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66 <node>AMINO_ACID</node>
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67 </node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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68 <node>Variants
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69 <node>Default
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70 <node>Delete
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71 <node>OXT</node>
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72 <node>1H</node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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73 <node>2H</node>
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74 </node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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75 <node>Rename
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76 <node>3H<value>H</value></node>
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77 </node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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78 </node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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79 <node>LYS-M
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80 <node>Properties
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81 <node>C_TERMINAL</node>
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82 <node>N_TERMINAL</node>
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83 </node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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84 </node>
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85 <node>LYS-C
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86 <node>Delete
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87 <node>1H</node>
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88 <node>2H</node>
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89 </node>
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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90 <node>Rename
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91 <node>3H<value>H</value></node>
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92 </node>
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93 <node>Properties
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94 <node>C_TERMINAL</node>
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95 </node>
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96 </node>
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97 <node>LYS-N
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98 <node>Delete
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99 <node>OXT</node>
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100 </node>
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101 <node>Properties
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102 <node>N_TERMINAL</node>
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103 </node>
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104 </node>
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105 </node>
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106 </node>