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+ 43 H8 34.6880 41.6220 34.5230 H 1 DBG 0.0000
59
+ 44 C45 29.2600 46.4590 37.2180 C.ar 1 DBG 0.0000
60
+ 45 C46 30.2740 45.5310 37.0120 C.ar 1 DBG 0.0000
61
+ 46 C47 30.5410 44.5600 37.9750 C.ar 1 DBG 0.0000
62
+ 47 C48 29.7900 44.4950 39.1500 C.ar 1 DBG 0.0000
63
+ 48 C49 28.7680 45.4530 39.3570 C.ar 1 DBG 0.0000
64
+ 49 C50 28.5250 46.4330 38.4010 C.ar 1 DBG 0.0000
65
+ 50 H51 29.0280 47.1920 36.4460 H 1 DBG 0.0000
66
+ 51 H52 31.3250 43.8310 37.7910 H 1 DBG 0.0000
67
+ 52 H53 27.7340 47.1610 38.5590 H 1 DBG 0.0000
68
+ 53 H54 27.1080 46.0220 40.3420 H 1 DBG 0.0000
69
+ 54 N55 27.9350 45.4430 40.4340 N.pl3 1 DBG 0.0000
70
+ 55 H56 27.7880 44.5210 40.8460 H 1 DBG 0.0000
71
+ 56 H1 30.8360 42.8330 39.7010 H 1 DBG 0.0000
72
+ 57 N70 30.4910 41.8670 42.0230 N.am 1 DBG 0.0000
73
+ 58 H71 30.1190 41.5510 42.8990 H 1 DBG 0.0000
74
+ 59 H46 30.8500 45.5570 36.0880 H 1 DBG 0.0000
75
+ @<TRIPOS>BOND
76
+ 1 1 2 am
77
+ 2 47 1 1
78
+ 3 1 56 1
79
+ 4 2 3 ar
80
+ 5 2 4 ar
81
+ 6 2 57 am
82
+ 7 5 6 ar
83
+ 8 5 7 ar
84
+ 9 5 8 1
85
+ 10 57 5 am
86
+ 11 8 9 1
87
+ 12 9 10 ar
88
+ 13 9 11 ar
89
+ 14 9 12 1
90
+ 15 12 13 1
91
+ 16 13 14 1
92
+ 17 13 32 1
93
+ 18 13 33 1
94
+ 19 14 15 1
95
+ 20 14 18 1
96
+ 21 14 34 1
97
+ 22 15 20 1
98
+ 23 16 17 1
99
+ 24 18 16 1
100
+ 25 16 20 1
101
+ 26 16 35 1
102
+ 27 17 36 1
103
+ 28 18 19 1
104
+ 29 18 37 1
105
+ 30 19 38 1
106
+ 31 20 21 1
107
+ 32 20 39 1
108
+ 33 21 22 1
109
+ 34 21 31 1
110
+ 35 22 23 1
111
+ 36 22 29 2
112
+ 37 23 24 2
113
+ 38 24 25 1
114
+ 39 24 26 1
115
+ 40 25 40 1
116
+ 41 25 41 1
117
+ 42 27 26 am
118
+ 43 26 42 1
119
+ 44 27 28 2
120
+ 45 29 27 1
121
+ 46 30 29 1
122
+ 47 31 30 2
123
+ 48 31 43 1
124
+ 49 45 44 ar
125
+ 50 44 49 ar
126
+ 51 44 50 1
127
+ 52 46 45 ar
128
+ 53 45 59 1
129
+ 54 46 47 ar
130
+ 55 46 51 1
131
+ 56 47 48 ar
132
+ 57 48 49 ar
133
+ 58 48 54 1
134
+ 59 49 52 1
135
+ 60 54 53 1
136
+ 61 54 55 1
137
+ 62 57 58 1
138
+ @<TRIPOS>SUBSTRUCTURE
139
+ 1 DBG 13 GROUP 4 A **** 0 ROOT
1clu_ligand_PDAGppNHp_200_dock2/pro_lig_topology.pdb ADDED
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1clu_ligand_PDAGppNHp_200_dock2/protein.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1clu_ligand_PDAGppNHp_200_dock2/system.pdb ADDED
The diff for this file is too large to render. See raw diff