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|
MODEL 1
REMARK VINA RESULT: -8.6 0.000 0.000
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -6.616 7.846 70.110 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -7.267 9.135 70.696 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -7.836 10.122 69.670 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -8.809 9.242 68.862 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -10.050 9.137 69.703 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -9.630 8.408 71.024 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -8.363 8.845 71.606 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 -10.423 10.504 69.960 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 -11.707 10.832 69.824 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 -12.667 10.098 69.720 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 -11.760 12.293 69.839 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 -12.502 12.861 70.883 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 -12.742 14.222 70.870 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 -12.310 14.994 69.799 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 -11.526 14.435 68.790 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 -11.166 13.075 68.826 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 -10.085 12.549 67.849 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 -8.713 12.647 68.521 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 -8.196 13.846 68.846 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 -8.770 15.055 68.186 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 -8.259 16.139 68.488 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 -9.925 14.910 67.137 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 -10.097 13.456 66.603 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 -11.139 15.285 67.786 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 -7.562 11.835 68.057 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 -7.154 12.130 66.934 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 -6.967 10.880 68.829 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 -8.911 9.750 67.539 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 -9.166 8.817 66.606 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 -9.883 7.851 66.752 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 -8.642 9.314 65.329 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 -9.728 9.623 64.455 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 -9.494 10.146 63.203 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 -8.190 10.320 62.800 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 -7.119 10.001 63.653 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 -7.271 9.530 64.990 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 -6.001 9.394 65.866 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 -5.024 10.441 65.888 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 -3.809 10.349 66.586 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 -3.405 9.165 67.150 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 -4.238 8.077 67.078 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 -5.579 8.254 66.624 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 -6.442 7.564 67.622 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 -7.252 6.697 67.442 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 -6.068 8.144 68.810 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 -12.609 16.327 69.764 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 -12.209 16.705 70.572 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 -11.360 13.253 65.940 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 -11.269 13.633 65.043 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 -9.136 13.190 65.582 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 -8.876 12.248 65.580 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 -9.725 15.765 66.010 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 -10.356 16.507 66.113 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 -10.494 10.506 62.348 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 -10.972 9.704 62.065 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 -13.405 14.845 71.885 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 -14.362 14.701 71.771 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 -2.275 9.096 67.906 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 -1.551 9.318 67.286 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 -3.026 11.460 66.759 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 -3.681 12.174 66.912 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 -5.171 11.687 65.309 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 -4.288 12.072 65.188 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 -5.868 10.225 63.124 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 -5.306 9.493 63.456 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 -7.920 10.842 61.561 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 -7.812 10.058 60.981 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 -10.665 8.636 71.994 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 -11.522 7.598 72.133 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 -12.614 7.508 71.593 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 -10.996 6.592 73.091 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 -11.348 5.247 72.881 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 -10.917 4.278 73.779 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 -10.163 4.642 74.889 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 -9.831 5.973 75.107 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 -10.230 6.956 74.211 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 -9.127 6.324 76.223 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 -9.120 7.305 76.206 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 -9.751 3.700 75.791 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 -9.181 3.097 75.268 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 -11.219 2.955 73.621 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 -11.601 2.625 74.455 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17
ENDMDL
MODEL 2
REMARK VINA RESULT: -8.2 2.771 6.863
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -4.653 8.244 67.473 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -5.027 9.530 66.676 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -6.458 10.045 66.871 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -6.549 10.209 68.400 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -5.858 11.507 68.707 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -4.365 11.329 68.270 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -4.162 10.655 66.990 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 -6.530 12.474 67.878 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 -6.870 13.636 68.433 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 -6.507 14.102 69.493 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 -7.783 14.287 67.494 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 -7.348 15.517 66.981 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 -8.223 16.273 66.224 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 -9.531 15.844 66.039 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 -9.943 14.596 66.504 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 -9.049 13.748 67.184 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 -9.451 12.275 67.449 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 -8.961 11.406 66.287 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 -9.456 11.582 65.048 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 -10.744 12.324 64.909 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 -11.183 12.450 63.762 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 -11.489 12.857 66.180 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 -10.989 12.212 67.508 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 -11.250 14.261 66.258 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 -8.784 9.941 66.435 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 -9.832 9.318 66.603 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 -7.570 9.327 66.337 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 -7.897 10.029 68.810 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 -8.036 9.525 70.048 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 -7.328 9.781 70.998 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 -9.329 8.833 70.101 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 -10.225 9.557 70.944 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 -11.521 9.128 71.125 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 -11.915 7.961 70.510 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 -11.029 7.238 69.692 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 -9.698 7.651 69.388 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 -8.906 6.844 68.330 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 -9.530 6.463 67.098 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 -8.905 5.657 66.133 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 -7.711 5.035 66.398 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 -7.097 5.260 67.604 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 -7.590 6.294 68.454 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 -6.399 7.091 68.859 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 -6.009 7.349 69.964 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 -5.837 7.442 67.655 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 -10.406 16.630 65.344 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 -10.810 16.043 64.676 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 -11.402 12.949 68.675 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 -12.149 12.454 69.069 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 -11.592 10.931 67.691 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 -12.491 10.908 67.308 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 -12.899 12.637 66.096 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 -13.184 12.332 66.982 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 -12.431 9.807 71.878 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 -11.995 10.130 72.689 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 -7.844 17.448 65.647 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 -7.951 17.373 64.681 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 -7.057 4.330 65.433 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 -6.673 3.565 65.906 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 -9.455 5.520 64.886 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 -10.420 5.562 65.060 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 -10.769 6.891 66.660 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 -10.708 7.073 65.708 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 -11.554 6.092 69.139 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 -12.017 6.381 68.323 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 -13.198 7.506 70.665 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 -13.478 7.244 69.761 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 -3.779 12.638 68.179 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 -2.663 12.791 68.929 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 -1.519 12.641 68.529 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 -3.004 13.106 70.340 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 -2.614 12.181 71.326 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 -2.954 12.412 72.654 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 -3.693 13.538 72.999 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 -4.094 14.441 72.024 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 -3.747 14.245 70.693 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 -4.856 15.520 72.369 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 -4.201 16.213 72.603 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 -4.051 13.764 74.300 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 -4.879 14.287 74.235 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 -2.594 11.555 73.655 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 -3.234 10.821 73.676 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17
ENDMDL
MODEL 3
REMARK VINA RESULT: -8.0 2.580 9.025
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -11.210 9.113 71.349 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -9.964 9.759 70.669 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -9.033 8.795 69.926 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -9.990 8.094 68.942 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -10.175 9.060 67.806 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -10.857 10.332 68.412 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -10.324 10.779 69.697 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 -8.835 9.350 67.363 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 -8.603 9.347 66.051 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 -9.406 9.346 65.141 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 -7.150 9.363 65.893 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 -6.626 10.477 65.223 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 -5.286 10.485 64.884 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 -4.497 9.372 65.146 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 -5.007 8.289 65.860 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 -6.338 8.291 66.320 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 -6.794 7.209 67.330 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 -6.590 7.735 68.754 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 -5.354 8.001 69.212 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 -4.196 7.400 68.486 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 -3.075 7.645 68.944 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 -4.436 6.478 67.242 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 -5.904 5.969 67.123 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 -4.143 7.248 66.078 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 -7.321 7.156 69.907 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 -7.009 5.997 70.174 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 -8.223 7.865 70.646 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 -9.504 6.788 68.668 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 -10.463 5.890 68.387 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 -11.477 6.112 67.761 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 -9.943 4.564 68.738 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 -9.722 3.806 67.548 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 -9.197 2.535 67.612 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 -8.934 1.998 68.852 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 -9.165 2.736 70.025 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 -9.631 4.084 70.047 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 -9.666 4.823 71.407 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 -8.551 4.740 72.302 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 -8.547 5.308 73.586 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 -9.693 5.831 74.131 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 -10.839 5.850 73.377 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 -10.764 5.537 71.987 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 -11.505 6.621 71.285 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 -12.430 6.528 70.526 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 -10.886 7.762 71.736 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 -3.189 9.365 64.748 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 -2.719 9.935 65.387 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 -6.205 5.441 65.817 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 -7.162 5.584 65.671 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 -6.110 4.854 67.990 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 -6.680 4.181 67.569 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 -3.580 5.333 67.261 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 -3.965 4.691 66.630 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 -8.920 1.787 66.506 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 -8.099 2.119 66.097 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 -4.702 11.561 64.286 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 -5.182 11.762 63.461 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 -9.671 6.467 75.336 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 -10.421 6.079 75.831 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 -7.381 5.396 74.299 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 -7.107 6.330 74.169 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 -7.325 4.175 72.006 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 -6.661 4.884 71.987 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 -8.857 2.079 71.195 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 -9.698 2.025 71.697 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 -8.407 0.736 68.953 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 -8.096 0.524 68.047 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 -10.695 11.404 67.469 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 -11.352 12.537 67.810 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 -11.927 12.726 68.870 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 -11.345 13.517 66.694 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 -10.801 14.789 66.948 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 -10.818 15.753 65.947 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 -11.389 15.467 64.712 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 -11.943 14.218 64.468 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 -11.918 13.230 65.444 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 -12.539 13.962 63.266 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 -12.015 13.223 62.889 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 -11.429 16.415 63.727 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 -10.645 16.219 63.170 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 -10.295 17.002 66.133 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 -9.340 16.912 66.310 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17
ENDMDL
MODEL 4
REMARK VINA RESULT: -7.9 2.319 8.227
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -8.408 10.135 64.651 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -9.493 9.308 65.406 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -9.022 8.586 66.673 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -8.417 9.732 67.507 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -9.588 10.433 68.136 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -10.443 11.012 66.959 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -10.628 10.118 65.818 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 -10.297 9.388 68.829 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 -10.714 9.640 70.069 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 -10.776 10.707 70.643 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 -11.116 8.353 70.635 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 -12.463 8.250 71.007 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 -12.881 7.132 71.704 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 -11.959 6.165 72.084 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 -10.632 6.244 71.665 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 -10.191 7.312 70.860 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 -8.795 7.235 70.193 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 -8.938 6.607 68.804 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 -9.350 5.334 68.670 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 -9.266 4.443 69.865 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 -9.631 3.274 69.705 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 -8.696 4.990 71.219 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 -7.908 6.326 71.064 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 -9.806 5.232 72.082 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 -7.906 6.799 67.756 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 -6.825 6.266 68.006 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 -8.147 7.461 66.588 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 -7.391 9.212 68.341 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 -6.406 10.085 68.615 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 -6.548 11.275 68.797 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 -5.197 9.308 68.908 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 -4.874 9.431 70.294 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 -3.797 8.758 70.825 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 -3.014 8.004 69.981 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 -3.321 7.895 68.614 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 -4.460 8.492 67.996 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 -4.762 8.134 66.520 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 -4.700 6.773 66.080 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 -4.873 6.385 64.741 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 -4.938 7.319 63.737 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 -4.894 8.650 64.065 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 -5.006 9.036 65.434 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 -6.036 10.111 65.471 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 -5.942 11.226 65.906 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 -7.119 9.524 64.863 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 -12.371 5.096 72.828 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 -11.662 4.945 73.483 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 -7.708 7.002 72.321 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 -8.326 7.761 72.332 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 -6.581 6.064 70.610 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 -6.180 5.320 71.102 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 -7.827 4.044 71.846 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 -8.112 3.986 72.780 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 -3.473 8.800 72.149 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 -4.259 8.561 72.675 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 -14.188 6.942 72.043 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 -14.515 7.743 72.492 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 -5.200 6.951 62.453 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 -6.175 6.992 62.380 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 -5.032 5.063 64.420 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 -4.716 5.018 63.492 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 -4.546 5.671 66.900 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 -3.657 5.703 67.288 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 -2.457 7.108 67.885 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 -2.209 6.369 68.479 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 -1.936 7.318 70.477 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 -1.973 6.444 70.031 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 -11.741 11.335 67.483 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 -11.857 12.615 67.908 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 -12.107 12.957 69.053 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 -11.704 13.570 66.781 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 -11.090 14.806 67.054 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 -10.970 15.749 66.040 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 -11.473 15.479 64.773 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 -12.096 14.267 64.508 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 -12.208 13.299 65.498 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 -12.624 14.029 63.271 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 -12.136 14.640 62.678 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 -11.378 16.408 63.773 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 -10.416 16.581 63.694 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 -10.374 16.962 66.243 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 -10.337 17.433 65.391 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17
ENDMDL
MODEL 5
REMARK VINA RESULT: -7.7 2.684 7.803
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -4.092 10.288 66.693 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -4.686 11.704 66.423 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -6.132 11.921 66.884 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -6.068 11.544 68.376 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -5.487 12.745 69.069 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -4.042 12.931 68.496 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -3.914 12.764 67.050 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 -6.346 13.832 68.678 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 -6.741 14.681 69.626 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 -6.313 14.806 70.755 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 -7.816 15.479 69.039 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 -7.573 16.857 68.959 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 -8.601 17.697 68.576 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 -9.870 17.181 68.343 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 -10.094 15.805 68.370 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 -9.045 14.908 68.647 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 -9.259 13.393 68.408 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 -8.814 13.043 66.985 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 -9.459 13.558 65.923 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 -10.826 14.119 66.141 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 -11.401 14.564 65.142 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 -11.476 14.083 67.566 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 -10.765 13.103 68.547 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 -11.378 15.398 68.112 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 -8.468 11.653 66.600 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 -9.420 10.873 66.611 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 -7.215 11.280 66.210 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 -7.336 11.054 68.789 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 -7.282 10.147 69.779 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 -6.503 10.162 70.708 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 -8.481 9.308 69.675 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 -9.348 9.574 70.778 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 -10.563 8.936 70.886 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 -10.899 8.003 69.931 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 -10.040 7.728 68.854 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 -8.802 8.398 68.622 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 -8.053 8.112 67.297 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 -8.767 8.089 66.055 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 -8.172 7.750 64.829 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 -6.898 7.244 64.777 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 -6.180 7.130 65.941 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 -6.680 7.738 67.131 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 -5.542 8.506 67.705 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 -5.060 8.427 68.802 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 -5.158 9.318 66.665 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 -10.895 18.028 68.028 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 -10.474 18.799 67.599 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 -11.120 13.338 69.923 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 -10.547 12.758 70.463 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 -11.206 11.766 68.312 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 -12.116 11.631 68.645 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 -12.856 13.714 67.507 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 -13.174 13.980 66.620 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 -11.450 9.189 71.890 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 -12.094 8.458 71.936 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 -8.415 19.038 68.421 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 -8.700 19.294 67.525 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 -6.286 7.004 63.585 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 -6.999 6.662 63.008 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 -8.841 7.968 63.654 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 -8.936 8.945 63.627 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 -10.085 8.465 65.881 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 -10.137 9.432 65.956 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 -10.500 6.776 67.972 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 -10.352 5.913 68.415 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 -12.103 7.351 70.004 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 -12.740 8.040 70.290 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 -3.610 14.261 68.828 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 -3.197 14.984 67.762 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 -2.348 14.632 66.958 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 -3.865 16.310 67.721 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 -4.622 16.623 66.578 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 -5.225 17.871 66.476 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 -5.061 18.809 67.489 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 -4.299 18.507 68.609 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 -3.705 17.259 68.744 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 -4.109 19.451 69.577 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 -3.141 19.445 69.735 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 -5.633 20.048 67.390 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 -6.504 19.948 67.831 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 -5.980 18.226 65.395 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 -6.287 19.143 65.522 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17
ENDMDL
MODEL 6
REMARK VINA RESULT: -7.3 3.711 8.171
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -9.424 3.661 69.050 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -10.072 4.663 68.046 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -9.635 6.125 68.185 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -8.102 6.029 68.071 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -7.815 5.905 66.601 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -8.477 4.567 66.131 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -9.815 4.309 66.659 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 -8.471 7.045 66.013 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 -7.797 7.745 65.102 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 -6.773 7.446 64.523 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 -8.547 8.984 64.902 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 -9.036 9.193 63.605 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 -9.605 10.413 63.293 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 -9.624 11.433 64.237 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 -9.187 11.204 65.540 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 -8.703 9.940 65.928 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 -8.479 9.641 67.431 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 -9.755 9.027 68.014 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 -10.893 9.741 68.067 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 -10.792 11.226 67.942 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 -11.852 11.855 68.017 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 -9.394 11.911 67.771 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 -8.199 10.979 68.140 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 -9.260 12.272 66.398 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 -9.731 8.231 69.265 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 -9.452 8.880 70.273 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 -10.046 6.904 69.308 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 -7.511 7.094 68.804 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 -6.302 6.808 69.316 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 -5.452 6.129 68.781 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 -6.106 7.664 70.490 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 -5.094 8.633 70.211 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 -4.754 9.582 71.149 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 -5.379 9.545 72.374 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 -6.364 8.583 72.656 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 -6.832 7.615 71.719 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 -8.046 6.740 72.118 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 -9.196 7.336 72.730 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 -10.293 6.595 73.198 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 -10.247 5.224 73.256 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 -9.132 4.576 72.788 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 -8.153 5.313 72.058 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 -7.876 4.516 70.831 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 -6.825 4.098 70.428 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 -9.123 4.355 70.278 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 -10.130 12.656 63.897 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 -9.989 12.738 62.933 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 -6.938 11.470 67.644 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 -7.107 11.815 66.744 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 -8.014 10.953 69.555 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 -8.378 11.759 69.972 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 -9.284 13.092 68.568 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 -8.329 13.221 68.739 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 -3.832 10.560 70.917 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 -3.113 10.194 70.369 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 -10.153 10.659 62.069 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 -10.398 9.810 61.658 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 -11.342 4.500 73.620 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 -11.943 5.154 74.030 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 -11.452 7.229 73.559 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 -11.848 7.482 72.697 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 -9.418 8.693 72.868 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 -9.104 8.964 73.746 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 -6.908 8.661 73.918 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 -6.367 9.323 74.399 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 -5.068 10.477 73.330 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 -4.725 9.953 74.085 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 -8.567 4.605 64.698 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 -8.206 3.448 64.095 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 -7.074 2.991 64.069 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 -9.360 2.822 63.402 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 -9.847 3.457 62.245 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 -10.955 2.932 61.591 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 -11.590 1.801 62.092 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 -11.120 1.185 63.244 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 -10.001 1.676 63.903 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 -11.777 0.099 63.751 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 -12.076 0.391 64.639 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 -12.693 1.287 61.468 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 -12.430 1.221 60.526 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 -11.466 3.499 60.458 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 -12.372 3.165 60.329 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17
ENDMDL
MODEL 7
REMARK VINA RESULT: -7.1 2.569 8.723
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -11.483 8.403 70.751 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -10.373 9.498 70.727 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -8.962 9.012 70.377 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -9.176 8.309 69.022 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -9.234 9.412 68.003 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -10.483 10.285 68.364 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -10.662 10.567 69.785 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 -8.012 10.147 68.202 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 -7.315 10.495 67.122 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 -7.662 10.473 65.959 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 -6.009 10.942 67.604 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 -5.683 12.275 67.320 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 -4.404 12.723 67.590 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 -3.445 11.839 68.069 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 -3.787 10.530 68.401 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 -5.107 10.067 68.245 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 -5.514 8.707 68.866 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 -6.056 8.945 70.279 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 -5.255 9.432 71.244 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 -3.779 9.344 71.036 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 -3.070 9.780 71.949 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 -3.202 8.687 69.736 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 -4.248 7.834 68.956 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 -2.770 9.743 68.879 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 -6.924 7.950 70.953 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 -6.363 6.891 71.229 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 -8.221 8.206 71.292 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 -8.210 7.279 68.872 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 -8.624 6.237 68.132 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 -9.337 6.304 67.154 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 -7.859 5.060 68.559 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 -6.961 4.671 67.518 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 -6.101 3.610 67.693 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 -6.161 2.908 68.875 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 -7.055 3.279 69.894 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 -7.923 4.409 69.829 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 -8.718 4.795 71.101 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 -8.068 4.826 72.376 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 -8.744 5.079 73.581 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 -10.114 5.136 73.625 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 -10.822 5.005 72.457 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 -10.126 5.036 71.212 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 -10.866 6.002 70.355 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 -11.344 5.829 69.268 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 -10.891 7.142 71.123 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 -2.166 12.277 68.271 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 -1.970 12.086 69.209 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 -3.834 7.543 67.607 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 -4.649 7.494 67.068 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 -4.375 6.544 69.553 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 -3.504 6.200 69.836 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 -2.083 7.844 70.023 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 -2.093 7.694 70.990 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 -5.191 3.228 66.753 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 -5.293 2.273 66.583 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 -4.040 14.022 67.394 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 -4.434 14.337 66.560 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 -10.767 5.474 74.771 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 -10.727 4.666 75.322 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 -8.039 5.324 74.730 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 -7.750 6.256 74.621 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 -6.708 4.698 72.587 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 -6.456 5.294 73.310 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 -7.009 2.492 71.023 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 -6.180 2.743 71.486 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 -5.317 1.848 69.086 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 -4.416 2.229 69.004 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 -10.351 11.539 67.676 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 -11.490 12.270 67.646 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 -12.470 12.075 68.348 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 -11.429 13.316 66.594 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 -10.823 14.541 66.928 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 -10.787 15.565 65.989 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 -11.365 15.385 64.738 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 -11.980 14.183 64.415 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 -12.009 13.136 65.327 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 -12.583 14.032 63.198 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 -12.449 14.897 62.754 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 -11.354 16.393 63.813 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 -11.288 17.212 64.349 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 -10.203 16.771 66.253 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 -9.241 16.682 66.122 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17
ENDMDL
MODEL 8
REMARK VINA RESULT: -6.9 2.748 8.434
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -8.771 10.043 63.749 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -9.599 9.468 64.938 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -8.859 8.487 65.855 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -7.623 9.299 66.287 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -8.106 10.216 67.375 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -9.171 11.159 66.720 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -10.114 10.507 65.815 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 -8.714 9.336 68.340 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 -8.430 9.536 69.626 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 -7.893 10.494 70.142 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 -8.912 8.355 70.340 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 -9.907 8.591 71.299 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 -10.291 7.558 72.132 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 -9.648 6.329 72.058 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 -8.698 6.081 71.068 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 -8.359 7.074 70.130 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 -7.511 6.691 68.891 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 -8.448 6.311 67.741 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 -9.249 5.234 67.840 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 -8.918 4.212 68.877 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 -9.658 3.225 68.928 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 -7.664 4.397 69.798 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 -6.658 5.464 69.268 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 -8.132 4.832 71.073 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 -7.993 6.334 66.330 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 -7.140 5.489 66.059 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 -8.514 7.181 65.395 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 -6.551 8.408 66.559 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 -5.332 8.923 66.325 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 -5.000 10.071 66.528 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 -4.427 7.805 66.037 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 -3.497 7.653 67.110 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 -2.564 6.641 67.093 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 -2.521 5.810 65.997 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 -3.424 5.967 64.932 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 -4.471 6.936 64.904 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 -5.497 6.870 63.745 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 -6.064 5.614 63.354 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 -6.929 5.465 62.259 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 -7.144 6.499 61.382 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 -6.548 7.710 61.624 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 -5.909 7.934 62.880 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 -6.422 9.243 63.370 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 -5.803 10.221 63.689 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 -7.785 9.070 63.348 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 -9.991 5.334 72.931 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 -9.258 4.690 72.893 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 -5.718 5.890 70.272 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 -5.958 6.809 70.509 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 -5.830 4.897 68.253 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 -4.886 5.090 68.420 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 -6.947 3.172 69.967 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 -7.489 2.476 69.543 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 -1.687 6.420 68.113 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 -0.868 6.922 67.942 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 -11.294 7.705 73.044 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 -12.116 7.338 72.670 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 -8.054 6.387 60.375 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 -7.613 5.823 59.708 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 -7.617 4.295 62.075 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 -7.299 3.730 62.814 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 -5.909 4.419 64.031 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 -6.788 4.027 64.159 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 -3.271 5.068 63.901 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 -4.179 4.857 63.597 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 -1.607 4.789 65.947 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 -1.527 4.484 66.877 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 -9.925 11.767 67.782 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 -11.208 12.043 67.453 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 -12.179 11.384 67.789 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 -11.291 13.230 66.564 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 -11.934 13.070 65.323 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 -11.993 14.141 64.439 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 -11.399 15.353 64.771 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 -10.747 15.505 65.988 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 -10.696 14.458 66.898 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 -10.131 16.687 66.286 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 -9.902 16.608 67.236 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 -11.433 16.408 63.901 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 -10.985 17.134 64.384 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 -12.614 14.047 63.225 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 -13.339 13.400 63.300 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17
ENDMDL
MODEL 9
REMARK VINA RESULT: -6.9 2.947 8.238
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -11.439 10.624 67.983 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -10.587 11.491 68.959 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -9.068 11.320 68.853 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -8.801 11.611 67.363 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -8.813 13.109 67.238 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -10.254 13.575 67.632 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -10.831 12.915 68.801 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 -7.841 13.554 68.203 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 -6.977 14.494 67.823 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 -7.013 15.200 66.838 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 -5.940 14.538 68.854 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 -5.814 15.758 69.533 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 -4.751 15.934 70.399 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 -3.791 14.939 70.533 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 -3.949 13.708 69.898 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 -5.077 13.449 69.096 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 -5.359 12.000 68.627 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 -6.270 11.312 69.649 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 -5.841 11.091 70.904 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 -4.371 11.143 71.159 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 -4.007 10.914 72.317 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 -3.375 11.431 69.985 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 -4.013 11.253 68.574 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 -2.953 12.789 70.107 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 -7.073 10.118 69.291 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 -6.407 9.114 69.045 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 -8.438 10.115 69.288 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 -7.650 10.891 66.945 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 -7.662 10.535 65.649 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 -8.109 11.199 64.739 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 -6.817 9.344 65.510 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 -5.632 9.680 64.787 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 -4.657 8.735 64.559 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 -4.874 7.451 65.004 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 -6.046 7.115 65.702 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 -7.069 8.046 66.050 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 -8.214 7.563 66.975 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 -7.919 6.792 68.145 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 -8.908 6.246 68.979 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 -10.231 6.271 68.617 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 -10.589 6.897 67.450 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 -9.624 7.690 66.760 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 -10.299 8.984 66.462 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 -10.450 9.525 65.402 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 -10.730 9.401 67.699 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 -2.710 15.150 71.341 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 -2.219 14.305 71.345 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 -3.229 11.860 67.528 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 -3.816 11.940 66.749 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 -4.036 9.872 68.216 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 -4.903 9.469 68.422 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 -2.223 10.587 70.050 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 -2.558 9.670 70.125 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 -3.486 9.014 63.919 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 -2.782 9.133 64.583 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 -4.604 17.073 71.134 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 -4.002 16.890 71.879 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 -11.200 5.827 69.465 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 -11.841 6.565 69.513 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 -8.571 5.721 70.199 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 -8.218 4.833 69.972 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 -6.655 6.553 68.651 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 -6.649 6.814 69.586 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 -6.133 5.797 66.091 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 -6.903 5.429 65.607 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 -3.923 6.485 64.798 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 -3.517 6.346 65.681 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 -10.196 14.985 67.903 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 -10.527 15.760 66.844 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 -11.122 15.377 65.849 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 -10.012 17.143 67.010 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 -10.450 18.116 66.093 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 -9.957 19.412 66.182 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 -9.021 19.737 67.157 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 -8.575 18.773 68.050 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 -9.069 17.476 67.997 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 -7.623 19.093 68.977 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 -8.116 19.135 69.824 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 -8.514 21.005 67.241 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 -9.295 21.586 67.122 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 -10.354 20.400 65.326 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 -9.934 20.244 64.460 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17
ENDMDL
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