Mercurial > repos > jay > pdaug_addclasslabel

comparison PDAUG_Peptide_Structure_Builder/test-data/DataFile/GLF.pdb @ 0:2df11ea23f10 draft

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"planemo upload for repository https://github.com/jaidevjoshi83/pdaug commit a9bd83f6a1afa6338cb6e4358b63ebff5bed155e"
author jay
date Wed, 28 Oct 2020 02:36:27 +0000
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-1:000000000000 0:2df11ea23f10
1 COMPND 532b43383ef54805b372df2052770b55.xyz
2 AUTHOR GENERATED BY OPEN BABEL 2.4.1
3 ATOM 1 H1 GLY A 1 -0.947 -3.845 0.857 1.00 0.00 H
4 ATOM 2 H2 GLY A 1 -0.713 -3.892 -0.803 1.00 0.00 H
5 ATOM 3 N GLY A 1 -0.621 -3.315 0.040 1.00 0.00 N
6 ATOM 4 H3 GLY A 1 0.386 -3.137 0.204 1.00 0.00 H
7 ATOM 5 CA GLY A 1 -1.319 -1.994 -0.077 1.00 0.00 C
8 ATOM 6 C GLY A 1 -0.309 -0.872 0.134 1.00 0.00 C
9 ATOM 7 HA1 GLY A 1 -1.785 -1.954 -1.064 1.00 0.00 H
10 ATOM 8 HA2 GLY A 1 -2.074 -1.955 0.712 1.00 0.00 H
11 ATOM 9 O GLY A 1 0.593 -1.038 0.954 1.00 0.00 O
12 ATOM 10 N LEU A 2 -0.429 0.219 -0.671 1.00 0.00 N
13 ATOM 11 H LEU A 2 -1.117 0.254 -1.426 1.00 0.00 H
14 ATOM 12 CA LEU A 2 0.459 1.393 -0.605 1.00 0.00 C
15 ATOM 13 HA LEU A 2 0.332 1.829 0.390 1.00 0.00 H
16 ATOM 14 CB LEU A 2 1.922 1.033 -0.902 1.00 0.00 C
17 ATOM 15 C LEU A 2 -0.074 2.337 -1.694 1.00 0.00 C
18 ATOM 16 HB1 LEU A 2 2.267 0.267 -0.198 1.00 0.00 H
19 ATOM 17 HB2 LEU A 2 1.979 0.568 -1.897 1.00 0.00 H
20 ATOM 18 CG LEU A 2 2.914 2.212 -0.852 1.00 0.00 C
21 ATOM 19 O LEU A 2 -0.481 1.887 -2.764 1.00 0.00 O
22 ATOM 20 HG LEU A 2 2.626 2.959 -1.601 1.00 0.00 H
23 ATOM 21 CD2 LEU A 2 2.950 2.886 0.520 1.00 0.00 C
24 ATOM 22 CD1 LEU A 2 4.316 1.715 -1.216 1.00 0.00 C
25 ATOM 23 HD21 LEU A 2 3.225 2.174 1.305 1.00 0.00 H
26 ATOM 24 HD22 LEU A 2 3.682 3.701 0.530 1.00 0.00 H
27 ATOM 25 HD23 LEU A 2 1.983 3.322 0.784 1.00 0.00 H
28 ATOM 26 HD11 LEU A 2 4.319 1.250 -2.208 1.00 0.00 H
29 ATOM 27 HD12 LEU A 2 5.030 2.544 -1.232 1.00 0.00 H
30 ATOM 28 HD13 LEU A 2 4.674 0.973 -0.493 1.00 0.00 H
31 ATOM 29 N PHE A 3 -0.097 3.669 -1.378 1.00 0.00 N
32 ATOM 30 H PHE A 3 0.245 4.000 -0.480 1.00 0.00 H
33 ATOM 31 CA PHE A 3 -0.582 4.687 -2.325 1.00 0.00 C
34 ATOM 32 HA PHE A 3 0.142 4.669 -3.141 1.00 0.00 H
35 ATOM 33 CB PHE A 3 -2.047 4.467 -2.753 1.00 0.00 C
36 ATOM 34 C PHE A 3 -0.462 6.046 -1.641 1.00 0.00 C
37 ATOM 35 HB1 PHE A 3 -2.452 3.593 -2.222 1.00 0.00 H
38 ATOM 36 HB2 PHE A 3 -2.657 5.319 -2.420 1.00 0.00 H
39 ATOM 37 CG PHE A 3 -2.358 4.263 -4.224 1.00 0.00 C
40 ATOM 38 O PHE A 3 -0.686 6.268 -0.459 1.00 0.00 O
41 ATOM 39 CD2 PHE A 3 -3.706 4.066 -4.576 1.00 0.00 C
42 ATOM 40 CD1 PHE A 3 -1.405 4.261 -5.249 1.00 0.00 C
43 ATOM 41 HD2 PHE A 3 -4.477 4.061 -3.809 1.00 0.00 H
44 ATOM 42 CE2 PHE A 3 -4.083 3.880 -5.907 1.00 0.00 C
45 ATOM 43 CE1 PHE A 3 -1.784 4.075 -6.582 1.00 0.00 C
46 ATOM 44 HD1 PHE A 3 -0.345 4.400 -5.059 1.00 0.00 H
47 ATOM 45 HE2 PHE A 3 -5.130 3.733 -6.160 1.00 0.00 H
48 ATOM 46 CZ PHE A 3 -3.121 3.887 -6.910 1.00 0.00 C
49 ATOM 47 HE1 PHE A 3 -1.027 4.082 -7.363 1.00 0.00 H
50 ATOM 48 HZ PHE A 3 -3.412 3.745 -7.949 1.00 0.00 H
51 ATOM 49 OXT PHE A 3 -0.036 7.020 -2.465 1.00 0.00 O
52 ATOM 50 HXT PHE A 3 0.006 7.834 -1.917 1.00 0.00 H
53 CONECT 1 3
54 CONECT 2 3
55 CONECT 3 2 5 4 1
56 CONECT 4 3
57 CONECT 5 7 3 6 8
58 CONECT 6 9 5 10
59 CONECT 7 5
60 CONECT 8 5
61 CONECT 9 6
62 CONECT 10 11 6 12
63 CONECT 11 10
64 CONECT 12 14 15 10 13
65 CONECT 13 12
66 CONECT 14 17 16 18 12
67 CONECT 15 19 29 12
68 CONECT 16 14
69 CONECT 17 14
70 CONECT 18 22 14 20 21
71 CONECT 19 15
72 CONECT 20 18
73 CONECT 21 18 23 24 25
74 CONECT 22 26 28 27 18
75 CONECT 23 21
76 CONECT 24 21
77 CONECT 25 21
78 CONECT 26 22
79 CONECT 27 22
80 CONECT 28 22
81 CONECT 29 15 31 30
82 CONECT 30 29
83 CONECT 31 32 29 34 33
84 CONECT 32 31
85 CONECT 33 31 37 36 35
86 CONECT 34 38 31 49
87 CONECT 35 33
88 CONECT 36 33
89 CONECT 37 40 33 39
90 CONECT 38 34
91 CONECT 39 37 42 41
92 CONECT 40 44 43 37
93 CONECT 41 39
94 CONECT 42 46 39 45
95 CONECT 43 47 40 46
96 CONECT 44 40
97 CONECT 45 42
98 CONECT 46 43 48 42
99 CONECT 47 43
100 CONECT 48 46
101 CONECT 49 34 50
102 CONECT 50 49
103 MASTER 0 0 0 0 0 0 0 0 50 0 50 0
104 END