Mercurial > repos > marcel > caddsuite_mac10_6

comparison CADDSuite-1.0.1/data/fragments/TRP.db @ 5:e30a41af9d2b

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author marcel
date Tue, 15 Nov 2011 10:53:16 -0500
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4:af446ca2d5c6 5:e30a41af9d2b
1 <node>TRP
2 <node>Names
3 <node>Tryptophane</node>
4 <node>Tryptophan</node>
5 <node>Trp</node>
6 <node>W</node>
7 </node>
8 <node>Atoms
9 <node>N<value>N 0.06601259 1.26337 0.1174229</value></node>
10 <node>3H<value>H 0.6980239 1.889212 0.6011554</value></node>
11 <node>CA<value>C -0.7641827 2.069947 -0.7944807</value></node>
12 <node>HA<value>H -0.09635611 2.49911 -1.541994</value></node>
13 <node>C<value>C -1.398304 3.240995 -0.03709874</value></node>
14 <node>O<value>O -0.5874859 4.036549 0.4871631</value></node>
15 <node>CB<value>C -1.786919 1.186925 -1.524096</value></node>
16 <node>1HB<value>H -1.239827 0.4012884 -2.046958</value></node>
17 <node>2HB<value>H -2.428179 0.7027346 -0.7858279</value></node>
18 <node>CG<value>C -2.643165 1.884437 -2.539373</value></node>
19 <node>CD1<value>C -3.982776 2.050424 -2.457166</value></node>
20 <node>HD1<value>H -4.607287 1.697167 -1.648804</value></node>
21 <node>CD2<value>C -2.239992 2.518021 -3.792893</value></node>
22 <node>NE1<value>N -4.432695 2.747722 -3.558181</value></node>
23 <node>HE1<value>H -5.40488 2.982779 -3.697329</value></node>
24 <node>CE2<value>C -3.401079 3.062783 -4.417417</value></node>
25 <node>CE3<value>C -1.011219 2.68937 -4.467488</value></node>
26 <node>HE3<value>H -0.1073443 2.284464 -4.037195</value></node>
27 <node>CZ2<value>C -3.347395 3.744152 -5.642442</value></node>
28 <node>HZ2<value>H -4.246768 4.143939 -6.087246</value></node>
29 <node>CZ3<value>C -0.945238 3.371593 -5.697227</value></node>
30 <node>HZ3<value>H 0.006688994 3.489207 -6.194728</value></node>
31 <node>CH2<value>C -2.108581 3.899702 -6.284111</value></node>
32 <node>HH2<value>H -2.049103 4.422244 -7.228023</value></node>
33 <node>OXT<value>O -2.601413 3.132993 0.2872543</value></node>
34 <node>1H<value>H 0.590273 0.5789365 -0.4086703</value></node>
35 <node>2H<value>H -0.5252197 0.7968075 0.7903904</value></node>
36 </node>
37 <node>Bonds
38 <node>5<value>3H N s</value></node>
39 <node>6<value>CA N s</value></node>
40 <node>10<value>HA CA s</value></node>
41 <node>11<value>C CA s</value></node>
42 <node>14<value>O C d</value></node>
43 <node>15<value>CB CA s</value></node>
44 <node>19<value>1HB CB s</value></node>
45 <node>20<value>2HB CB s</value></node>
46 <node>21<value>CG CB s</value></node>
47 <node>24<value>CD1 CG a</value></node>
48 <node>27<value>HD1 CD1 s</value></node>
49 <node>28<value>CD2 CG a</value></node>
50 <node>31<value>NE1 CD1 a</value></node>
51 <node>34<value>HE1 NE1 s</value></node>
52 <node>35<value>CE2 CD2 a</value></node>
53 <node>36<value>CE2 NE1 a</value></node>
54 <node>39<value>CE3 CD2 a</value></node>
55 <node>41<value>HE3 CE3 s</value></node>
56 <node>42<value>CZ2 CE2 a</value></node>
57 <node>45<value>HZ2 CZ2 s</value></node>
58 <node>47<value>CZ3 CE3 a</value></node>
59 <node>49<value>HZ3 CZ3 s</value></node>
60 <node>50<value>CH2 CZ2 a</value></node>
61 <node>51<value>CH2 CZ3 a</value></node>
62 <node>53<value>HH2 CH2 s</value></node>
63 <node>54<value>OXT C s</value></node>
64 <node>55<value>1H N s</value></node>
65 <node>56<value>2H N s</value></node>
66 </node>
67 <node>Connections
68 <node>N-term<value>N C-term s 1.33 0.5</value></node>
69 <node>C-term<value>C N-term s 1.33 0.5</value></node>
70 </node>
71 <node>Properties
72 <node>AMINO_ACID</node>
73 </node>
74 <node>Variants
75 <node>Default
76 <node>Delete
77 <node>OXT</node>
78 <node>1H</node>
79 <node>2H</node>
80 </node>
81 <node>Rename
82 <node>3H<value>H</value></node>
83 </node>
84 </node>
85 <node>TRP-M
86 <node>Properties
87 <node>C_TERMINAL</node>
88 <node>N_TERMINAL</node>
89 </node>
90 </node>
91 <node>TRP-C
92 <node>Delete
93 <node>1H</node>
94 <node>2H</node>
95 </node>
96 <node>Rename
97 <node>3H<value>H</value></node>
98 </node>
99 <node>Properties
100 <node>C_TERMINAL</node>
101 </node>
102 </node>
103 <node>TRP-N
104 <node>Delete
105 <node>OXT</node>
106 </node>
107 <node>Properties
108 <node>N_TERMINAL</node>
109 </node>
110 </node>
111 </node>
112 </node>