Mercurial > repos > marcel > caddsuite_mac10_6

comparison CADDSuite-1.6/data/fragments/MSE.db @ 10:eda78e0f5df6 draft default tip

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author marcel
date Sun, 30 Nov 2014 03:46:08 -0500
parents 488032d372e1
children
comparison
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9:488032d372e1 10:eda78e0f5df6
1 <node>MSE
2 <node>Names
3 <node>Selenomethionine</node>
4 <node>Selenomethionin</node>
5 <node>Mse</node>
6 </node>
7 <node>Atoms
8 <node>N<value>N 0.0654056 1.215812 -0.06949145</value></node>
9 <node>3H<value>H 0.9974914 1.608735 -0.04203663</value></node>
10 <node>CA<value>C -0.6988745 1.893029 -1.131979</value></node>
11 <node>HA<value>H -0.1911148 1.68141 -2.074138</value></node>
12 <node>C<value>C -0.6694928 3.410054 -0.9194202</value></node>
13 <node>O<value>O 0.4107355 3.973423 -1.201833</value></node>
14 <node>CB<value>C -2.121216 1.317703 -1.225039</value></node>
15 <node>1HB<value>H -2.050125 0.2325057 -1.312704</value></node>
16 <node>2HB<value>H -2.682049 1.549083 -0.318349</value></node>
17 <node>CG<value>C -2.887041 1.8377 -2.448318</value></node>
18 <node>1HG<value>H -2.99595 2.919347 -2.383954</value></node>
19 <node>2HG<value>H -2.322049 1.593525 -3.347709</value></node>
20 <node>SE<value>Se -4.546617 1.137771 -2.634913</value></node>
21 <node>CE<value>C -5.081393 1.965263 -4.148402</value></node>
22 <node>1HE<value>H -6.08969 1.634787 -4.393987</value></node>
23 <node>2HE<value>H -5.078839 3.043304 -3.993342</value></node>
24 <node>3HE<value>H -4.404794 1.706412 -4.961773</value></node>
25 <node>OXT<value>O -1.565656 3.902471 -0.1992161</value></node>
26 <node>1H<value>H -0.3889995 1.363342 0.8203897</value></node>
27 <node>2H<value>H 0.1172404 0.226119 -0.264187</value></node>
28 </node>
29 <node>Bonds
30 <node>5<value>3H N s</value></node>
31 <node>6<value>CA N s</value></node>
32 <node>10<value>HA CA s</value></node>
33 <node>11<value>C CA s</value></node>
34 <node>14<value>O C d</value></node>
35 <node>15<value>CB CA s</value></node>
36 <node>19<value>1HB CB s</value></node>
37 <node>20<value>2HB CB s</value></node>
38 <node>21<value>CG CB s</value></node>
39 <node>25<value>1HG CG s</value></node>
40 <node>26<value>2HG CG s</value></node>
41 <node>27<value>SE CG s</value></node>
42 <node>33<value>CE SE s</value></node>
43 <node>37<value>1HE CE s</value></node>
44 <node>38<value>2HE CE s</value></node>
45 <node>39<value>3HE CE s</value></node>
46 <node>40<value>OXT C s</value></node>
47 <node>41<value>1H N s</value></node>
48 <node>42<value>2H N s</value></node>
49 </node>
50 <node>Connections
51 <node>N-term<value>N C-term s 1.33 0.5</value></node>
52 <node>C-term<value>C N-term s 1.33 0.5</value></node>
53 </node>
54 <node>Properties
55 <node>AMINO_ACID</node>
56 </node>
57 <node>Variants
58 <node>Default
59 <node>Delete
60 <node>OXT</node>
61 <node>1H</node>
62 <node>2H</node>
63 </node>
64 <node>Rename
65 <node>3H<value>H</value></node>
66 </node>
67 </node>
68 <node>MET-M
69 <node>Properties
70 <node>N_TERMINAL</node>
71 <node>C_TERMINAL</node>
72 </node>
73 </node>
74 <node>MET-C
75 <node>Delete
76 <node>1H</node>
77 <node>2H</node>
78 </node>
79 <node>Rename
80 <node>3H<value>H</value></node>
81 </node>
82 <node>Properties
83 <node>C_TERMINAL</node>
84 </node>
85 </node>
86 <node>MET-N
87 <node>Delete
88 <node>OXT</node>
89 </node>
90 <node>Properties
91 <node>N_TERMINAL</node>
92 </node>
93 </node>
94 </node>
95 </node>