-
Notifications
You must be signed in to change notification settings - Fork 0
/
protonado.pdb
93 lines (93 loc) · 6.71 KB
/
protonado.pdb
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
COMPND MAR
AUTHOR GENERATED BY OPEN BABEL 2.3.2
ATOM 1 C MAR A 1 -2.124 -0.890 0.769 1.00 0.00 Ca
ATOM 2 C1 MAR A 1 -1.881 0.440 0.448 1.00 0.00 Ca
ATOM 3 C2 MAR A 1 -0.574 0.836 0.190 1.00 0.00 Ca
ATOM 4 N MAR A 1 0.500 0.003 0.233 1.00 0.00 Nb
ATOM 5 C3 MAR A 1 0.228 -1.295 0.551 1.00 0.00 Ca
ATOM 6 C4 MAR A 1 -1.051 -1.777 0.822 1.00 0.00 Ca
ATOM 7 Br MAR A 1 -3.301 1.676 0.368 1.00 0.00 Br
ATOM 8 C5 MAR A 1 1.397 -2.235 0.616 1.00 0.00 C
ATOM 9 N1 MAR A 1 2.617 -1.648 0.314 1.00 0.00 N
ATOM 10 O MAR A 1 1.201 -3.405 0.923 1.00 0.00 O
ATOM 11 C6 MAR A 1 3.885 -2.271 0.303 1.00 0.00 Ca
ATOM 12 C7 MAR A 1 5.009 -1.489 -0.026 1.00 0.00 Ca
ATOM 13 C8 MAR A 1 6.313 -2.034 -0.052 1.00 0.00 Ca
ATOM 14 C9 MAR A 1 6.452 -3.398 0.268 1.00 0.00 Ca
ATOM 15 C10 MAR A 1 5.346 -4.182 0.583 1.00 0.00 Ca
ATOM 16 C11 MAR A 1 4.072 -3.620 0.599 1.00 0.00 Ca
ATOM 17 C12 MAR A 1 7.570 -1.236 -0.440 1.00 0.00 Xx
ATOM 18 C13 MAR A 1 7.300 0.289 -0.624 1.00 0.00 Xx
ATOM 19 O1 MAR A 1 8.525 1.001 -0.853 1.00 0.00 Os
ATOM 20 C14 MAR A 1 9.367 0.896 0.275 1.00 0.00 Xx
ATOM 21 C15 MAR A 1 9.438 -0.512 0.840 1.00 0.00 Xx
ATOM 22 N2 MAR A 1 8.637 -1.475 0.587 1.00 0.00 Xx
ATOM 23 N3 MAR A 1 10.414 -0.904 1.768 1.00 0.00 Xx
ATOM 24 C16 MAR A 1 8.130 -1.801 -1.768 1.00 0.00 Xx
ATOM 25 H MAR A 1 -3.130 -1.245 0.978 1.00 0.00 Xx
ATOM 26 H1 MAR A 1 -0.345 1.868 -0.065 1.00 0.00 Xx
ATOM 27 H2 MAR A 1 -1.212 -2.822 1.071 1.00 0.00 Xx
ATOM 28 H3 MAR A 1 2.555 -0.659 0.082 1.00 0.00 Xx
ATOM 29 H4 MAR A 1 4.840 -0.445 -0.274 1.00 0.00 Xx
ATOM 30 H5 MAR A 1 7.430 -3.875 0.259 1.00 0.00 Xx
ATOM 31 H6 MAR A 1 5.467 -5.239 0.809 1.00 0.00 Xx
ATOM 32 H7 MAR A 1 3.242 -4.275 0.843 1.00 0.00 Xx
ATOM 33 H8 MAR A 1 6.810 0.724 0.256 1.00 0.00 Xx
ATOM 34 H9 MAR A 1 6.654 0.469 -1.490 1.00 0.00 Xx
ATOM 35 H10 MAR A 1 9.009 1.568 1.063 1.00 0.00 Xx
ATOM 36 H11 MAR A 1 10.374 1.216 -0.008 1.00 0.00 Xx
ATOM 37 H12 MAR A 1 10.753 -0.146 2.360 1.00 0.00 Xx
ATOM 38 H13 MAR A 1 10.019 -1.705 2.273 1.00 0.00 Xx
ATOM 39 H14 MAR A 1 7.395 -1.719 -2.577 1.00 0.00 Xx
ATOM 40 H15 MAR A 1 8.408 -2.858 -1.677 1.00 0.00 Xx
ATOM 41 H16 MAR A 1 9.038 -1.271 -2.079 1.00 0.00 Xx
ATOM 42 H17 MAR A 1 11.202 -1.279 1.230 1.00 0.00 Xx
CONECT 1 2 6 25
CONECT 2 1 3 7
CONECT 3 2 4 26
CONECT 4 3 5
CONECT 5 4 6 8
CONECT 6 1 5 27
CONECT 7 2
CONECT 8 5 9 10
CONECT 9 8 11 28
CONECT 10 8
CONECT 11 9 12 16
CONECT 12 11 13 29
CONECT 13 12 14 17
CONECT 14 13 15 30
CONECT 15 14 16 31
CONECT 16 11 15 32
CONECT 17 13 18 22 24
CONECT 17
CONECT 18 17 19 33 34
CONECT 18
CONECT 19 18 20
CONECT 20 19 21 35 36
CONECT 20
CONECT 21 20 22 23
CONECT 22 17 21
CONECT 23 21 37 38 42
CONECT 23
CONECT 24 17 39 40 41
CONECT 24
CONECT 25 1
CONECT 26 3
CONECT 27 6
CONECT 28 9
CONECT 29 12
CONECT 30 14
CONECT 31 15
CONECT 32 16
CONECT 33 18
CONECT 34 18
CONECT 35 20
CONECT 36 20
CONECT 37 23
CONECT 38 23
CONECT 39 24
CONECT 40 24
CONECT 41 24
CONECT 42 23
MASTER 0 0 0 0 0 0 0 0 42 0 42 0
END