Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.0.1/data/fragments/HIS.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>HIS
2 <node>Names
3 <node>Histidine</node>
4 <node>Histidin</node>
5 <node>His</node>
6 <node>H</node>
7 </node>
8 <node>Atoms
9 <node>N<value>N 0.2528806 1.616447 -0.2212145</value></node>
10 <node>3H<value>H 0.7991534 2.328624 0.245802</value></node>
11 <node>CA<value>C -0.9251888 2.215651 -0.8776516</value></node>
12 <node>HA<value>H -0.5465931 2.966134 -1.573552</value></node>
13 <node>C<value>C -1.833067 2.919479 0.1419996</value></node>
14 <node>O<value>O -2.654072 3.735267 -0.3389743</value></node>
15 <node>CB<value>C -1.677425 1.144471 -1.688265</value></node>
16 <node>1HB<value>H -0.9314069 0.53022 -2.195623</value></node>
17 <node>2HB<value>H -2.228334 0.4977131 -1.00345</value></node>
18 <node>CG<value>C -2.625881 1.668474 -2.74672</value></node>
19 <node>ND1<value>N -3.385668 2.821612 -2.671887</value></node>
20 <node>HD1<value>H -3.38348 3.467654 -1.88095</value></node>
21 <node>CD2<value>C -2.893428 1.068907 -3.947961</value></node>
22 <node>HD2<value>H -2.46763 0.1453506 -4.317409</value></node>
23 <node>CE1<value>C -4.09971 2.924621 -3.807559</value></node>
24 <node>HE1<value>H -4.788648 3.724259 -4.045286</value></node>
25 <node>NE2<value>N -3.815619 1.869323 -4.597533</value></node>
26 <node>HE2<value>H -4.210977 1.69118 -5.511979</value></node>
27 <node>1H<value>H -0.05550323 0.9331897 0.4557269</value></node>
28 <node>2H<value>H 0.827899 1.162407 -0.9164186</value></node>
29 <node>OXT<value>O -1.921441 2.400639 1.276749</value></node>
30 </node>
31 <node>Bonds
32 <node>5<value>3H N s</value></node>
33 <node>6<value>CA N s</value></node>
34 <node>10<value>HA CA s</value></node>
35 <node>11<value>C CA s</value></node>
36 <node>14<value>O C d</value></node>
37 <node>15<value>CB CA s</value></node>
38 <node>19<value>1HB CB s</value></node>
39 <node>20<value>2HB CB s</value></node>
40 <node>21<value>CG CB s</value></node>
41 <node>24<value>ND1 CG a</value></node>
42 <node>27<value>HD1 ND1 s</value></node>
43 <node>28<value>CD2 CG a</value></node>
44 <node>31<value>HD2 CD2 s</value></node>
45 <node>32<value>CE1 ND1 a</value></node>
46 <node>35<value>HE1 CE1 s</value></node>
47 <node>36<value>NE2 CE1 a</value></node>
48 <node>37<value>NE2 CD2 a</value></node>
49 <node>39<value>HE2 NE2 s</value></node>
50 <node>40<value>1H N s</value></node>
51 <node>41<value>2H N s</value></node>
52 <node>42<value>OXT C s</value></node>
53 </node>
54 <node>Connections
55 <node>N-term<value>N C-term s 1.33 0.5</value></node>
56 <node>C-term<value>C N-term s 1.33 0.5</value></node>
57 </node>
58 <node>Properties
59 <node>AMINO_ACID</node>
60 </node>
61 <node>Variants
62 <node>Default
63 <node>Delete
64 <node>OXT</node>
65 <node>1H</node>
66 <node>2H</node>
67 </node>
68 <node>Rename
69 <node>3H<value>H</value></node>
70 </node>
71 </node>
72 <node>HIS-M
73 <node>Properties
74 <node>C_TERMINAL</node>
75 <node>N_TERMINAL</node>
76 </node>
77 </node>
78 <node>HIS-C
79 <node>Delete
80 <node>1H</node>
81 <node>2H</node>
82 </node>
83 <node>Rename
84 <node>3H<value>H</value></node>
85 </node>
86 <node>Properties
87 <node>C_TERMINAL</node>
88 </node>
89 </node>
90 <node>HIS-N
91 <node>Delete
92 <node>OXT</node>
93 </node>
94 <node>Properties
95 <node>N_TERMINAL</node>
96 </node>
97 </node>
98 </node>
99 </node>