Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.0.1/data/fragments/PRO.db @ 9:2cff9609f2c7

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author marcel
date Tue, 15 Nov 2011 10:40:26 -0500
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8:9ab6da6cd36c 9:2cff9609f2c7
1 <node>PRO
2 <node>Names
3 <node>Proline</node>
4 <node>Prolin</node>
5 <node>Pro</node>
6 <node>P</node>
7 </node>
8 <node>Atoms
9 <node>N<value>N 0.03190848 1.374047 -0.2465853</value></node>
10 <node>CA<value>C 0.4437964 0.4522487 -1.313841</value></node>
11 <node>HA<value>H -0.4329885 0.1122399 -1.866649</value></node>
12 <node>C<value>C 1.153984 -0.7795747 -0.7384319</value></node>
13 <node>O<value>O 2.396496 -0.7261156 -0.5988901</value></node>
14 <node>CB<value>C 1.34565 1.283736 -2.23033</value></node>
15 <node>1HB<value>H 2.062533 0.6767905 -2.785621</value></node>
16 <node>2HB<value>H 0.7182986 1.840951 -2.927554</value></node>
17 <node>CG<value>C 2.02933 2.275858 -1.278275</value></node>
18 <node>1HG<value>H 3.057449 1.966999 -1.081919</value></node>
19 <node>2HG<value>H 2.018846 3.280874 -1.702292</value></node>
20 <node>CD<value>C 1.21179 2.210818 0.01815094</value></node>
21 <node>1HD<value>H 0.9135454 3.204023 0.3557259</value></node>
22 <node>2HD<value>H 1.815136 1.733186 0.791898</value></node>
23 <node>OXT<value>O 0.4228693 -1.712297 -0.3395816</value></node>
24 <node>1H<value>H -0.2823305 0.8858488 0.5799416</value></node>
25 <node>2H<value>H -0.7056003 1.96474 -0.6034356</value></node>
26 </node>
27 <node>Bonds
28 <node>5<value>CA N s</value></node>
29 <node>9<value>HA CA s</value></node>
30 <node>10<value>C CA s</value></node>
31 <node>13<value>O C d</value></node>
32 <node>14<value>CB CA s</value></node>
33 <node>18<value>1HB CB s</value></node>
34 <node>19<value>2HB CB s</value></node>
35 <node>20<value>CG CB s</value></node>
36 <node>24<value>1HG CG s</value></node>
37 <node>25<value>2HG CG s</value></node>
38 <node>26<value>CD N s</value></node>
39 <node>27<value>CD CG s</value></node>
40 <node>30<value>1HD CD s</value></node>
41 <node>31<value>2HD CD s</value></node>
42 <node>32<value>OXT C s</value></node>
43 <node>33<value>1H N s</value></node>
44 <node>34<value>2H N s</value></node>
45 </node>
46 <node>Connections
47 <node>N-term<value>N C-term s 1.33 0.5</value></node>
48 <node>C-term<value>C N-term s 1.33 0.5</value></node>
49 </node>
50 <node>Properties
51 <node>AMINO_ACID</node>
52 </node>
53 <node>Variants
54 <node>Default
55 <node>Delete
56 <node>OXT</node>
57 <node>1H</node>
58 <node>2H</node>
59 </node>
60 </node>
61 <node>PRO-M
62 <node>Properties
63 <node>C_TERMINAL</node>
64 <node>N_TERMINAL</node>
65 </node>
66 </node>
67 <node>PRO-C
68 <node>Delete
69 <node>1H</node>
70 <node>2H</node>
71 </node>
72 <node>Properties
73 <node>C_TERMINAL</node>
74 </node>
75 </node>
76 <node>PRO-N
77 <node>Delete
78 <node>OXT</node>
79 </node>
80 <node>Properties
81 <node>N_TERMINAL</node>
82 </node>
83 </node>
84 </node>
85 </node>