1HWL_ligand_rosuvastatin.pdbqt 3.83 KB
Newer Older
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
REMARK  12 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: O1_2  and  C1_3 
REMARK    2  A    between atoms: C1_3  and  C2_4 
REMARK    3  A    between atoms: C1_3  and  C19_28 
REMARK    4  A    between atoms: C3_5  and  C4_6 
REMARK    5  A    between atoms: C5_7  and  C6_8 
REMARK    6  A    between atoms: C12_16  and  N2_17 
REMARK    7  A    between atoms: N2_17  and  S1_19 
REMARK    8  A    between atoms: C15_24  and  C16_25 
REMARK    9  A    between atoms: C19_28  and  C20_29 
REMARK   10  A    between atoms: C20_29  and  O4_30 
REMARK   11  A    between atoms: C20_29  and  C21_32 
REMARK   12  A    between atoms: C21_32  and  C22_33 
ROOT
HETATM    1  C4  UNL     1      -0.594   0.200  -0.340  1.00  0.00     0.020 A 
HETATM    2  C5  UNL     1      -1.430   0.886  -1.250  1.00  0.00     0.098 A 
HETATM    3  N1  UNL     1      -2.705   0.456  -1.443  1.00  0.00    -0.060 NA
HETATM    4  C12 UNL     1      -3.208  -0.614  -0.779  1.00  0.00     0.738 A 
HETATM    5  N3  UNL     1      -2.418  -1.284   0.098  1.00  0.00    -0.065 NA
HETATM    6  C15 UNL     1      -1.135  -0.914   0.351  1.00  0.00     0.069 A 
ENDROOT
BRANCH   1   7
HETATM    7  C3  UNL     1       0.831   0.574  -0.214  1.00  0.00     0.014 C 
HETATM    8  C2  UNL     1       1.318   1.101   0.914  1.00  0.00     0.006 C 
BRANCH   8   9
HETATM    9  C1  UNL     1       2.764   1.509   1.031  1.00  0.00     0.143 C 
BRANCH   9  10
HETATM   10  O1  UNL     1       2.952   2.281   2.192  1.00  0.00    -0.392 OA
HETATM   11  H1  UNL     1       2.759   1.700   2.975  1.00  0.00     0.210 HD
ENDBRANCH   9  10
BRANCH   9  12
HETATM   12  C19 UNL     1       3.688   0.270   1.030  1.00  0.00     0.068 C 
BRANCH  12  13
HETATM   13  C20 UNL     1       5.182   0.648   1.008  1.00  0.00     0.130 C 
BRANCH  13  14
HETATM   14  O4  UNL     1       5.538   1.268   2.217  1.00  0.00    -0.395 OA
HETATM   15  H25 UNL     1       6.395   1.744   2.055  1.00  0.00     0.210 HD
ENDBRANCH  13  14
BRANCH  13  16
HETATM   16  C21 UNL     1       6.074  -0.585   0.758  1.00  0.00     0.144 C 
BRANCH  16  17
HETATM   17  C22 UNL     1       5.955  -1.618   1.839  1.00  0.00     0.175 C 
HETATM   18  O5  UNL     1       6.341  -1.363   3.010  1.00  0.00    -0.648 OA
HETATM   19  O6  UNL     1       5.428  -2.870   1.548  1.00  0.00    -0.648 OA
ENDBRANCH  16  17
ENDBRANCH  13  16
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   8   9
ENDBRANCH   1   7
BRANCH   2  20
HETATM   20  C6  UNL     1      -0.971   2.063  -2.023  1.00  0.00    -0.006 A 
HETATM   21  C7  UNL     1      -1.182   2.112  -3.411  1.00  0.00     0.017 A 
HETATM   22  C8  UNL     1      -0.770   3.226  -4.149  1.00  0.00     0.043 A 
HETATM   23  C9  UNL     1      -0.158   4.305  -3.506  1.00  0.00     0.116 A 
HETATM   24  F1  UNL     1       0.239   5.386  -4.223  1.00  0.00    -0.206 F 
HETATM   25  C10 UNL     1       0.037   4.275  -2.123  1.00  0.00     0.043 A 
HETATM   26  C11 UNL     1      -0.375   3.164  -1.381  1.00  0.00     0.017 A 
ENDBRANCH   2  20
BRANCH   6  27
HETATM   27  C16 UNL     1      -0.301  -1.808   1.253  1.00  0.00     0.031 C 
HETATM   28  C17 UNL     1      -1.112  -2.284   2.466  1.00  0.00     0.016 C 
HETATM   29  C18 UNL     1       0.227  -3.002   0.455  1.00  0.00     0.016 C 
ENDBRANCH   6  27
BRANCH   4  30
HETATM   30  N2  UNL     1      -4.563  -1.042  -1.009  1.00  0.00    -0.109 N 
HETATM   31  C13 UNL     1      -5.445  -0.239  -1.857  1.00  0.00     0.189 C 
BRANCH  30  32
HETATM   32  S1  UNL     1      -5.173  -2.472  -0.222  1.00  0.00     0.242 S 
HETATM   33  O2  UNL     1      -6.429  -2.945  -0.899  1.00  0.00    -0.205 OA
HETATM   34  O3  UNL     1      -4.149  -3.568  -0.298  1.00  0.00    -0.205 OA
HETATM   35  C14 UNL     1      -5.530  -2.105   1.480  1.00  0.00     0.186 C 
ENDBRANCH  30  32
ENDBRANCH   4  30
TORSDOF 12