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docked_129731701.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.7 0.000 0.000
REMARK Name =
REMARK 13 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_15 and O_34
REMARK 6 A between atoms: C_16 and C_19
REMARK 7 A between atoms: C_17 and O_18
REMARK 8 A between atoms: C_19 and O_33
REMARK 9 A between atoms: C_20 and O_32
REMARK 10 A between atoms: C_22 and O_31
REMARK 11 A between atoms: C_24 and C_29
REMARK 12 A between atoms: C_27 and O_28
REMARK 13 A between atoms: C_29 and O_30
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 9.726 2.417 23.425 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.981 1.964 24.517 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 8.309 0.770 24.419 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 7.608 0.315 25.549 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 6.965 -0.937 25.544 0.00 0.00 +0.130 A
ATOM 6 C UNL 1 7.018 -1.761 24.425 0.00 0.00 +0.075 A
ATOM 7 C UNL 1 7.741 -1.257 23.300 0.00 0.00 +0.141 A
ATOM 8 C UNL 1 8.336 0.004 23.270 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 8.963 0.554 22.055 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 8.834 0.042 20.939 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 9.746 1.805 22.221 0.00 0.00 +0.208 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 9.925 4.788 24.314 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 10.507 3.647 23.725 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 11.877 3.690 23.418 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 12.609 4.851 23.647 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 12.003 5.989 24.169 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 10.660 5.964 24.515 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 13.940 4.870 23.342 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 14.042 5.623 22.726 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 12.771 7.107 24.322 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 12.838 7.554 23.461 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 6 22
ATOM 22 C UNL 1 6.458 -3.177 24.344 0.00 0.00 +0.176 C
ATOM 23 C UNL 1 6.177 -4.080 23.089 0.00 0.00 +0.287 C
ATOM 24 O UNL 1 5.341 -5.212 23.486 0.00 0.00 -0.340 OA
ATOM 25 C UNL 1 5.753 -5.969 24.655 0.00 0.00 +0.178 C
ATOM 26 C UNL 1 6.309 -5.129 25.819 0.00 0.00 +0.177 C
ATOM 27 C UNL 1 7.304 -4.162 25.222 0.00 0.00 +0.187 C
BRANCH 22 28
ATOM 28 O UNL 1 5.102 -2.957 24.857 0.00 0.00 -0.376 OA
ATOM 29 H UNL 1 5.194 -2.685 25.787 0.00 0.00 +0.211 HD
ENDBRANCH 22 28
BRANCH 23 30
ATOM 30 O UNL 1 7.339 -4.605 22.470 0.00 0.00 -0.364 OA
ATOM 31 H UNL 1 8.072 -4.275 23.020 0.00 0.00 +0.213 HD
ENDBRANCH 23 30
BRANCH 26 32
ATOM 32 O UNL 1 6.940 -5.934 26.822 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 6.440 -5.726 27.641 0.00 0.00 +0.210 HD
ENDBRANCH 26 32
BRANCH 27 34
ATOM 34 O UNL 1 8.112 -3.595 26.284 0.00 0.00 -0.386 OA
ATOM 35 H UNL 1 9.016 -3.940 26.117 0.00 0.00 +0.210 HD
ENDBRANCH 27 34
BRANCH 25 36
ATOM 36 C UNL 1 4.574 -6.803 25.193 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 3.982 -7.624 24.184 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 3.795 -8.504 24.584 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 25 36
ENDBRANCH 6 22
BRANCH 5 39
ATOM 39 O UNL 1 6.319 -1.381 26.657 0.00 0.00 -0.506 OA
ATOM 40 H UNL 1 5.409 -1.640 26.429 0.00 0.00 +0.292 HD
ENDBRANCH 5 39
BRANCH 7 41
ATOM 41 O UNL 1 7.910 -2.055 22.198 0.00 0.00 -0.505 OA
ATOM 42 H UNL 1 8.180 -2.940 22.529 0.00 0.00 +0.292 HD
ENDBRANCH 7 41
BRANCH 11 43
ATOM 43 O UNL 1 10.457 2.228 21.112 0.00 0.00 -0.501 OA
ATOM 44 H UNL 1 10.752 1.446 20.620 0.00 0.00 +0.292 HD
ENDBRANCH 11 43
TORSDOF 13
ENDMDL
MODEL 2
REMARK VINA RESULT: -7.5 1.924 9.515
REMARK Name =
REMARK 13 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_15 and O_34
REMARK 6 A between atoms: C_16 and C_19
REMARK 7 A between atoms: C_17 and O_18
REMARK 8 A between atoms: C_19 and O_33
REMARK 9 A between atoms: C_20 and O_32
REMARK 10 A between atoms: C_22 and O_31
REMARK 11 A between atoms: C_24 and C_29
REMARK 12 A between atoms: C_27 and O_28
REMARK 13 A between atoms: C_29 and O_30
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.824 -3.867 24.742 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 6.243 -2.694 25.230 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 6.893 -1.498 25.041 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.263 -0.328 25.499 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 6.833 0.938 25.267 0.00 0.00 +0.130 A
ATOM 6 C UNL 1 8.027 1.064 24.565 0.00 0.00 +0.075 A
ATOM 7 C UNL 1 8.632 -0.152 24.118 0.00 0.00 +0.141 A
ATOM 8 C UNL 1 8.108 -1.416 24.389 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 8.816 -2.658 24.032 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 9.993 -2.681 23.660 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 8.051 -3.923 24.179 0.00 0.00 +0.208 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.189 -5.583 23.829 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 5.946 -5.057 24.896 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 5.856 -5.696 26.145 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 5.000 -6.779 26.316 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 4.213 -7.243 25.268 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 4.307 -6.656 24.015 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 4.930 -7.384 27.538 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 4.221 -8.053 27.442 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 3.360 -8.280 25.520 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 3.866 -9.110 25.476 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 6 22
ATOM 22 C UNL 1 8.677 2.382 24.158 0.00 0.00 +0.176 C
ATOM 23 C UNL 1 10.132 2.670 23.636 0.00 0.00 +0.287 C
ATOM 24 O UNL 1 10.389 4.108 23.694 0.00 0.00 -0.340 OA
ATOM 25 C UNL 1 9.389 4.990 23.119 0.00 0.00 +0.178 C
ATOM 26 C UNL 1 7.927 4.578 23.371 0.00 0.00 +0.177 C
ATOM 27 C UNL 1 7.829 3.104 23.056 0.00 0.00 +0.187 C
BRANCH 22 28
ATOM 28 O UNL 1 8.683 3.085 25.445 0.00 0.00 -0.376 OA
ATOM 29 H UNL 1 9.325 2.623 26.014 0.00 0.00 +0.211 HD
ENDBRANCH 22 28
BRANCH 23 30
ATOM 30 O UNL 1 10.373 2.248 22.305 0.00 0.00 -0.364 OA
ATOM 31 H UNL 1 9.484 2.161 21.917 0.00 0.00 +0.213 HD
ENDBRANCH 23 30
BRANCH 26 32
ATOM 32 O UNL 1 7.003 5.321 22.566 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 6.182 5.339 23.105 0.00 0.00 +0.210 HD
ENDBRANCH 26 32
BRANCH 27 34
ATOM 34 O UNL 1 6.432 2.737 22.931 0.00 0.00 -0.386 OA
ATOM 35 H UNL 1 6.292 2.626 21.966 0.00 0.00 +0.210 HD
ENDBRANCH 27 34
BRANCH 25 36
ATOM 36 C UNL 1 9.576 6.425 23.648 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 8.491 6.847 24.476 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 8.724 6.635 25.408 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 25 36
ENDBRANCH 6 22
BRANCH 5 39
ATOM 39 O UNL 1 6.195 2.065 25.686 0.00 0.00 -0.506 OA
ATOM 40 H UNL 1 5.336 1.831 26.077 0.00 0.00 +0.292 HD
ENDBRANCH 5 39
BRANCH 7 41
ATOM 41 O UNL 1 9.761 -0.096 23.343 0.00 0.00 -0.505 OA
ATOM 42 H UNL 1 9.560 -0.587 22.517 0.00 0.00 +0.292 HD
ENDBRANCH 7 41
BRANCH 11 43
ATOM 43 O UNL 1 8.666 -5.065 23.696 0.00 0.00 -0.501 OA
ATOM 44 H UNL 1 9.623 -4.907 23.664 0.00 0.00 +0.292 HD
ENDBRANCH 11 43
TORSDOF 13
ENDMDL
MODEL 3
REMARK VINA RESULT: -7.5 1.677 3.324
REMARK Name =
REMARK 13 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_15 and O_34
REMARK 6 A between atoms: C_16 and C_19
REMARK 7 A between atoms: C_17 and O_18
REMARK 8 A between atoms: C_19 and O_33
REMARK 9 A between atoms: C_20 and O_32
REMARK 10 A between atoms: C_22 and O_31
REMARK 11 A between atoms: C_24 and C_29
REMARK 12 A between atoms: C_27 and O_28
REMARK 13 A between atoms: C_29 and O_30
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.508 0.904 24.562 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.581 -0.089 23.581 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.894 -1.264 23.767 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 7.945 -2.225 22.743 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 7.201 -3.417 22.833 0.00 0.00 +0.130 A
ATOM 6 C UNL 1 6.384 -3.665 23.929 0.00 0.00 +0.075 A
ATOM 7 C UNL 1 6.362 -2.661 24.946 0.00 0.00 +0.141 A
ATOM 8 C UNL 1 7.137 -1.501 24.898 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 7.197 -0.544 26.017 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 6.741 -0.787 27.137 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 7.883 0.746 25.749 0.00 0.00 +0.208 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 10.549 2.212 23.804 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 9.185 2.166 24.162 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 8.455 3.366 24.131 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.088 4.561 23.808 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 10.449 4.598 23.520 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 11.187 3.424 23.507 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.358 5.716 23.783 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 8.298 5.950 22.835 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 11.013 5.813 23.258 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 10.970 6.352 24.066 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 6 22
ATOM 22 C UNL 1 5.450 -4.861 24.081 0.00 0.00 +0.176 C
ATOM 23 C UNL 1 4.888 -5.847 22.992 0.00 0.00 +0.287 C
ATOM 24 O UNL 1 3.785 -6.618 23.563 0.00 0.00 -0.340 OA
ATOM 25 C UNL 1 4.009 -7.254 24.850 0.00 0.00 +0.178 C
ATOM 26 C UNL 1 4.815 -6.420 25.862 0.00 0.00 +0.177 C
ATOM 27 C UNL 1 6.018 -5.882 25.125 0.00 0.00 +0.187 C
BRANCH 22 28
ATOM 28 O UNL 1 4.226 -4.190 24.528 0.00 0.00 -0.376 OA
ATOM 29 H UNL 1 4.504 -3.440 25.084 0.00 0.00 +0.211 HD
ENDBRANCH 22 28
BRANCH 23 30
ATOM 30 O UNL 1 5.838 -6.770 22.489 0.00 0.00 -0.364 OA
ATOM 31 H UNL 1 6.456 -6.221 21.974 0.00 0.00 +0.213 HD
ENDBRANCH 23 30
BRANCH 26 32
ATOM 32 O UNL 1 5.230 -7.189 26.997 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 6.209 -7.115 26.988 0.00 0.00 +0.210 HD
ENDBRANCH 26 32
BRANCH 27 34
ATOM 34 O UNL 1 6.987 -5.394 26.088 0.00 0.00 -0.386 OA
ATOM 35 H UNL 1 7.108 -4.448 25.858 0.00 0.00 +0.210 HD
ENDBRANCH 27 34
BRANCH 25 36
ATOM 36 C UNL 1 2.663 -7.624 25.503 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 2.333 -9.003 25.327 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 1.357 -9.067 25.218 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 25 36
ENDBRANCH 6 22
BRANCH 5 39
ATOM 39 O UNL 1 7.234 -4.323 21.818 0.00 0.00 -0.506 OA
ATOM 40 H UNL 1 7.745 -5.105 22.090 0.00 0.00 +0.292 HD
ENDBRANCH 5 39
BRANCH 7 41
ATOM 41 O UNL 1 5.510 -2.799 26.010 0.00 0.00 -0.505 OA
ATOM 42 H UNL 1 4.598 -2.756 25.648 0.00 0.00 +0.292 HD
ENDBRANCH 7 41
BRANCH 11 43
ATOM 43 O UNL 1 7.799 1.698 26.750 0.00 0.00 -0.501 OA
ATOM 44 H UNL 1 6.928 2.121 26.699 0.00 0.00 +0.292 HD
ENDBRANCH 11 43
TORSDOF 13
ENDMDL
MODEL 4
REMARK VINA RESULT: -7.2 1.824 9.807
REMARK Name =
REMARK 13 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_15 and O_34
REMARK 6 A between atoms: C_16 and C_19
REMARK 7 A between atoms: C_17 and O_18
REMARK 8 A between atoms: C_19 and O_33
REMARK 9 A between atoms: C_20 and O_32
REMARK 10 A between atoms: C_22 and O_31
REMARK 11 A between atoms: C_24 and C_29
REMARK 12 A between atoms: C_27 and O_28
REMARK 13 A between atoms: C_29 and O_30
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.073 -3.183 24.726 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 6.059 -2.975 23.757 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 6.659 -1.742 23.668 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 7.681 -1.575 22.719 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 8.392 -0.363 22.628 0.00 0.00 +0.130 A
ATOM 6 C UNL 1 8.110 0.693 23.486 0.00 0.00 +0.075 A
ATOM 7 C UNL 1 7.064 0.480 24.435 0.00 0.00 +0.141 A
ATOM 8 C UNL 1 6.313 -0.695 24.500 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 5.154 -0.844 25.398 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 4.641 0.104 26.000 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 4.585 -2.210 25.524 0.00 0.00 +0.208 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 3.819 -5.184 23.792 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 4.617 -4.597 24.795 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 4.987 -5.392 25.893 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 4.526 -6.700 25.995 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 3.686 -7.242 25.028 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 3.334 -6.493 23.915 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 4.899 -7.455 27.070 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 5.873 -7.370 27.105 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 3.233 -8.517 25.217 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 2.345 -8.588 24.827 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 6 22
ATOM 22 C UNL 1 8.886 2.005 23.555 0.00 0.00 +0.176 C
ATOM 23 C UNL 1 10.332 2.350 23.043 0.00 0.00 +0.287 C
ATOM 24 O UNL 1 10.759 3.622 23.623 0.00 0.00 -0.340 OA
ATOM 25 C UNL 1 9.837 4.741 23.533 0.00 0.00 +0.178 C
ATOM 26 C UNL 1 8.354 4.389 23.750 0.00 0.00 +0.177 C
ATOM 27 C UNL 1 8.066 3.172 22.905 0.00 0.00 +0.187 C
BRANCH 22 28
ATOM 28 O UNL 1 9.048 2.143 25.006 0.00 0.00 -0.376 OA
ATOM 29 H UNL 1 8.672 1.340 25.408 0.00 0.00 +0.211 HD
ENDBRANCH 22 28
BRANCH 23 30
ATOM 30 O UNL 1 10.445 2.465 21.635 0.00 0.00 -0.364 OA
ATOM 31 H UNL 1 11.080 1.769 21.388 0.00 0.00 +0.213 HD
ENDBRANCH 23 30
BRANCH 26 32
ATOM 32 O UNL 1 7.479 5.464 23.388 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 6.613 5.024 23.240 0.00 0.00 +0.210 HD
ENDBRANCH 26 32
BRANCH 27 34
ATOM 34 O UNL 1 6.631 3.003 22.787 0.00 0.00 -0.386 OA
ATOM 35 H UNL 1 6.260 3.514 23.537 0.00 0.00 +0.210 HD
ENDBRANCH 27 34
BRANCH 25 36
ATOM 36 C UNL 1 10.221 5.832 24.552 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 9.573 7.077 24.287 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 8.715 6.882 23.844 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 25 36
ENDBRANCH 6 22
BRANCH 5 39
ATOM 39 O UNL 1 9.403 -0.227 21.727 0.00 0.00 -0.506 OA
ATOM 40 H UNL 1 9.714 -1.105 21.444 0.00 0.00 +0.292 HD
ENDBRANCH 5 39
BRANCH 7 41
ATOM 41 O UNL 1 6.795 1.446 25.370 0.00 0.00 -0.505 OA
ATOM 42 H UNL 1 5.958 1.184 25.812 0.00 0.00 +0.292 HD
ENDBRANCH 7 41
BRANCH 11 43
ATOM 43 O UNL 1 3.600 -2.371 26.484 0.00 0.00 -0.501 OA
ATOM 44 H UNL 1 3.490 -1.530 26.954 0.00 0.00 +0.292 HD
ENDBRANCH 11 43
TORSDOF 13
ENDMDL
MODEL 5
REMARK VINA RESULT: -7.2 2.139 9.984
REMARK Name =
REMARK 13 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_15 and O_34
REMARK 6 A between atoms: C_16 and C_19
REMARK 7 A between atoms: C_17 and O_18
REMARK 8 A between atoms: C_19 and O_33
REMARK 9 A between atoms: C_20 and O_32
REMARK 10 A between atoms: C_22 and O_31
REMARK 11 A between atoms: C_24 and C_29
REMARK 12 A between atoms: C_27 and O_28
REMARK 13 A between atoms: C_29 and O_30
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 4.778 -5.412 23.668 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 4.586 -4.233 24.392 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 5.516 -3.226 24.288 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.274 -2.032 24.988 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 6.144 -0.932 24.863 0.00 0.00 +0.130 A
ATOM 6 C UNL 1 7.256 -0.995 24.032 0.00 0.00 +0.075 A
ATOM 7 C UNL 1 7.463 -2.228 23.339 0.00 0.00 +0.141 A
ATOM 8 C UNL 1 6.642 -3.345 23.496 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 6.948 -4.646 22.874 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 8.035 -4.902 22.348 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 5.885 -5.680 22.942 0.00 0.00 +0.208 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 3.524 -7.313 24.794 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 3.626 -6.349 23.769 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 2.593 -6.284 22.820 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 1.536 -7.187 22.874 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 1.485 -8.173 23.854 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 2.472 -8.239 24.826 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 0.542 -7.104 21.941 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 -0.256 -7.432 22.402 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 0.443 -9.055 23.817 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 0.651 -9.749 23.168 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 6 22
ATOM 22 C UNL 1 8.200 0.164 23.732 0.00 0.00 +0.176 C
ATOM 23 C UNL 1 9.654 0.152 23.134 0.00 0.00 +0.287 C
ATOM 24 O UNL 1 10.271 1.462 23.339 0.00 0.00 -0.340 OA
ATOM 25 C UNL 1 9.503 2.632 22.952 0.00 0.00 +0.178 C
ATOM 26 C UNL 1 7.997 2.562 23.268 0.00 0.00 +0.177 C
ATOM 27 C UNL 1 7.513 1.214 22.792 0.00 0.00 +0.187 C
BRANCH 22 28
ATOM 28 O UNL 1 8.444 0.667 25.087 0.00 0.00 -0.376 OA
ATOM 29 H UNL 1 8.248 1.621 25.072 0.00 0.00 +0.211 HD
ENDBRANCH 22 28
BRANCH 23 30
ATOM 30 O UNL 1 9.717 -0.135 21.748 0.00 0.00 -0.364 OA
ATOM 31 H UNL 1 8.925 0.294 21.378 0.00 0.00 +0.213 HD
ENDBRANCH 23 30
BRANCH 26 32
ATOM 32 O UNL 1 7.256 3.610 22.632 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 7.543 4.423 23.102 0.00 0.00 +0.210 HD
ENDBRANCH 26 32
BRANCH 27 34
ATOM 34 O UNL 1 6.064 1.222 22.735 0.00 0.00 -0.386 OA
ATOM 35 H UNL 1 5.854 1.089 21.786 0.00 0.00 +0.210 HD
ENDBRANCH 27 34
BRANCH 25 36
ATOM 36 C UNL 1 10.073 3.893 23.629 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 9.604 5.097 23.020 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 10.249 5.811 23.229 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 25 36
ENDBRANCH 6 22
BRANCH 5 39
ATOM 39 O UNL 1 5.878 0.230 25.520 0.00 0.00 -0.506 OA
ATOM 40 H UNL 1 4.916 0.351 25.600 0.00 0.00 +0.292 HD
ENDBRANCH 5 39
BRANCH 7 41
ATOM 41 O UNL 1 8.488 -2.328 22.435 0.00 0.00 -0.505 OA
ATOM 42 H UNL 1 8.321 -1.650 21.745 0.00 0.00 +0.292 HD
ENDBRANCH 7 41
BRANCH 11 43
ATOM 43 O UNL 1 6.119 -6.840 22.224 0.00 0.00 -0.501 OA
ATOM 44 H UNL 1 5.410 -6.943 21.570 0.00 0.00 +0.292 HD
ENDBRANCH 11 43
TORSDOF 13
ENDMDL
MODEL 6
REMARK VINA RESULT: -7.2 2.252 9.882
REMARK Name =
REMARK 13 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_15 and O_34
REMARK 6 A between atoms: C_16 and C_19
REMARK 7 A between atoms: C_17 and O_18
REMARK 8 A between atoms: C_19 and O_33
REMARK 9 A between atoms: C_20 and O_32
REMARK 10 A between atoms: C_22 and O_31
REMARK 11 A between atoms: C_24 and C_29
REMARK 12 A between atoms: C_27 and O_28
REMARK 13 A between atoms: C_29 and O_30
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 4.481 -5.367 23.691 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 4.315 -4.356 24.641 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 5.169 -3.281 24.628 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 4.949 -2.255 25.564 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 5.737 -1.088 25.554 0.00 0.00 +0.130 A
ATOM 6 C UNL 1 6.742 -0.914 24.610 0.00 0.00 +0.075 A
ATOM 7 C UNL 1 6.930 -1.982 23.679 0.00 0.00 +0.141 A
ATOM 8 C UNL 1 6.196 -3.168 23.711 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 6.495 -4.307 22.825 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 7.522 -4.380 22.144 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 5.505 -5.415 22.812 0.00 0.00 +0.208 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 3.326 -7.361 24.760 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 3.403 -6.391 23.738 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 2.416 -6.408 22.739 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 1.432 -7.391 22.744 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 1.410 -8.378 23.723 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 2.349 -8.366 24.743 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 0.482 -7.386 21.762 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 -0.342 -7.654 22.215 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 0.443 -9.339 23.638 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 -0.064 -9.192 22.821 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 6 22
ATOM 22 C UNL 1 7.578 0.348 24.434 0.00 0.00 +0.176 C
ATOM 23 C UNL 1 7.337 1.803 24.980 0.00 0.00 +0.287 C
ATOM 24 O UNL 1 8.222 2.734 24.282 0.00 0.00 -0.340 OA
ATOM 25 C UNL 1 9.628 2.381 24.195 0.00 0.00 +0.178 C
ATOM 26 C UNL 1 9.917 0.891 23.940 0.00 0.00 +0.177 C
ATOM 27 C UNL 1 9.055 0.108 24.902 0.00 0.00 +0.187 C
BRANCH 22 28
ATOM 28 O UNL 1 7.451 0.553 22.988 0.00 0.00 -0.376 OA
ATOM 29 H UNL 1 7.507 1.514 22.835 0.00 0.00 +0.211 HD
ENDBRANCH 22 28
BRANCH 23 30
ATOM 30 O UNL 1 7.569 1.955 26.370 0.00 0.00 -0.364 OA
ATOM 31 H UNL 1 8.500 1.693 26.486 0.00 0.00 +0.213 HD
ENDBRANCH 23 30
BRANCH 26 32
ATOM 32 O UNL 1 11.298 0.561 24.129 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 11.595 0.265 23.241 0.00 0.00 +0.210 HD
ENDBRANCH 26 32
BRANCH 27 34
ATOM 34 O UNL 1 9.529 -1.260 24.961 0.00 0.00 -0.386 OA
ATOM 35 H UNL 1 10.324 -1.271 24.386 0.00 0.00 +0.210 HD
ENDBRANCH 27 34
BRANCH 25 36
ATOM 36 C UNL 1 10.314 3.195 23.081 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 10.439 2.457 21.864 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 11.280 2.729 21.432 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 25 36
ENDBRANCH 6 22
BRANCH 5 39
ATOM 39 O UNL 1 5.490 -0.088 26.444 0.00 0.00 -0.506 OA
ATOM 40 H UNL 1 6.326 0.216 26.839 0.00 0.00 +0.292 HD
ENDBRANCH 5 39
BRANCH 7 41
ATOM 41 O UNL 1 7.842 -1.839 22.666 0.00 0.00 -0.505 OA
ATOM 42 H UNL 1 8.652 -2.318 22.947 0.00 0.00 +0.292 HD
ENDBRANCH 7 41
BRANCH 11 43
ATOM 43 O UNL 1 5.713 -6.404 21.866 0.00 0.00 -0.501 OA
ATOM 44 H UNL 1 6.531 -6.874 22.089 0.00 0.00 +0.292 HD
ENDBRANCH 11 43
TORSDOF 13
ENDMDL
MODEL 7
REMARK VINA RESULT: -6.8 1.535 9.604
REMARK Name =
REMARK 13 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_15 and O_34
REMARK 6 A between atoms: C_16 and C_19
REMARK 7 A between atoms: C_17 and O_18
REMARK 8 A between atoms: C_19 and O_33
REMARK 9 A between atoms: C_20 and O_32
REMARK 10 A between atoms: C_22 and O_31
REMARK 11 A between atoms: C_24 and C_29
REMARK 12 A between atoms: C_27 and O_28
REMARK 13 A between atoms: C_29 and O_30
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.084 -4.425 24.100 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 6.367 -3.520 25.126 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.115 -2.402 24.844 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 7.343 -1.484 25.883 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 8.033 -0.280 25.645 0.00 0.00 +0.130 A
ATOM 6 C UNL 1 8.494 0.037 24.373 0.00 0.00 +0.075 A
ATOM 7 C UNL 1 8.240 -0.926 23.347 0.00 0.00 +0.141 A
ATOM 8 C UNL 1 7.608 -2.148 23.579 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 7.474 -3.179 22.535 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 8.076 -3.131 21.459 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 6.593 -4.332 22.852 0.00 0.00 +0.208 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.194 -6.082 25.806 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 5.153 -5.506 24.519 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 4.190 -5.982 23.615 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 3.346 -7.027 23.977 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 3.444 -7.626 25.228 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 4.361 -7.154 26.155 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 2.416 -7.473 23.082 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 1.977 -6.661 22.757 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 2.616 -8.678 25.499 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 1.767 -8.524 25.050 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 6 22
ATOM 22 C UNL 1 9.150 1.354 23.975 0.00 0.00 +0.176 C
ATOM 23 C UNL 1 9.988 1.718 22.695 0.00 0.00 +0.287 C
ATOM 24 O UNL 1 10.679 2.988 22.914 0.00 0.00 -0.340 OA
ATOM 25 C UNL 1 9.891 4.099 23.418 0.00 0.00 +0.178 C
ATOM 26 C UNL 1 8.846 3.732 24.487 0.00 0.00 +0.177 C
ATOM 27 C UNL 1 8.104 2.521 23.973 0.00 0.00 +0.187 C
BRANCH 22 28
ATOM 28 O UNL 1 10.161 1.478 25.030 0.00 0.00 -0.376 OA
ATOM 29 H UNL 1 9.984 0.768 25.673 0.00 0.00 +0.211 HD
ENDBRANCH 22 28
BRANCH 23 30
ATOM 30 O UNL 1 9.222 1.850 21.510 0.00 0.00 -0.364 OA
ATOM 31 H UNL 1 8.307 1.676 21.795 0.00 0.00 +0.213 HD
ENDBRANCH 23 30
BRANCH 26 32
ATOM 32 O UNL 1 7.930 4.802 24.746 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 7.681 5.123 23.852 0.00 0.00 +0.210 HD
ENDBRANCH 26 32
BRANCH 27 34
ATOM 34 O UNL 1 6.892 2.341 24.749 0.00 0.00 -0.386 OA
ATOM 35 H UNL 1 6.428 3.203 24.685 0.00 0.00 +0.210 HD
ENDBRANCH 27 34
BRANCH 25 36
ATOM 36 C UNL 1 10.814 5.182 24.009 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 11.302 6.084 23.015 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 11.988 5.611 22.490 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 25 36
ENDBRANCH 6 22
BRANCH 5 39
ATOM 39 O UNL 1 8.216 0.616 26.653 0.00 0.00 -0.506 OA
ATOM 40 H UNL 1 7.845 0.262 27.480 0.00 0.00 +0.292 HD
ENDBRANCH 5 39
BRANCH 7 41
ATOM 41 O UNL 1 8.587 -0.637 22.053 0.00 0.00 -0.505 OA
ATOM 42 H UNL 1 8.940 0.280 22.054 0.00 0.00 +0.292 HD
ENDBRANCH 7 41
BRANCH 11 43
ATOM 43 O UNL 1 6.349 -5.214 21.813 0.00 0.00 -0.501 OA
ATOM 44 H UNL 1 6.280 -4.706 20.990 0.00 0.00 +0.292 HD
ENDBRANCH 11 43
TORSDOF 13
ENDMDL
MODEL 8
REMARK VINA RESULT: -6.8 2.330 9.533
REMARK Name =
REMARK 13 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_15 and O_34
REMARK 6 A between atoms: C_16 and C_19
REMARK 7 A between atoms: C_17 and O_18
REMARK 8 A between atoms: C_19 and O_33
REMARK 9 A between atoms: C_20 and O_32
REMARK 10 A between atoms: C_22 and O_31
REMARK 11 A between atoms: C_24 and C_29
REMARK 12 A between atoms: C_27 and O_28
REMARK 13 A between atoms: C_29 and O_30
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.708 -3.470 24.198 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 5.307 -2.499 25.119 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 5.727 -1.202 24.949 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.268 -0.237 25.863 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 5.594 1.123 25.701 0.00 0.00 +0.130 A
ATOM 6 C UNL 1 6.365 1.547 24.626 0.00 0.00 +0.075 A
ATOM 7 C UNL 1 6.810 0.533 23.723 0.00 0.00 +0.141 A
ATOM 8 C UNL 1 6.542 -0.825 23.900 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 7.119 -1.865 23.030 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 8.026 -1.642 22.222 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 6.581 -3.240 23.193 0.00 0.00 +0.208 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 4.198 -5.385 23.491 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 5.066 -4.791 24.430 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 5.324 -5.489 25.621 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 4.692 -6.702 25.873 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 3.788 -7.241 24.964 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 3.541 -6.593 23.763 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 4.959 -7.362 27.038 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 5.899 -7.622 26.964 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 3.168 -8.411 25.298 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 2.208 -8.288 25.198 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 6 22
ATOM 22 C UNL 1 6.685 2.999 24.289 0.00 0.00 +0.176 C
ATOM 23 C UNL 1 5.992 4.324 24.775 0.00 0.00 +0.287 C
ATOM 24 O UNL 1 6.432 5.436 23.933 0.00 0.00 -0.340 OA
ATOM 25 C UNL 1 7.860 5.585 23.714 0.00 0.00 +0.178 C
ATOM 26 C UNL 1 8.633 4.269 23.514 0.00 0.00 +0.177 C
ATOM 27 C UNL 1 8.184 3.328 24.606 0.00 0.00 +0.187 C
BRANCH 22 28
ATOM 28 O UNL 1 6.376 3.015 22.856 0.00 0.00 -0.376 OA
ATOM 29 H UNL 1 6.841 3.783 22.477 0.00 0.00 +0.211 HD
ENDBRANCH 22 28
BRANCH 23 30
ATOM 30 O UNL 1 6.269 4.673 26.120 0.00 0.00 -0.364 OA
ATOM 31 H UNL 1 7.193 4.979 26.102 0.00 0.00 +0.213 HD
ENDBRANCH 23 30
BRANCH 26 32
ATOM 32 O UNL 1 10.053 4.455 23.570 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 10.349 4.302 22.647 0.00 0.00 +0.210 HD
ENDBRANCH 26 32
BRANCH 27 34
ATOM 34 O UNL 1 9.115 2.219 24.691 0.00 0.00 -0.386 OA
ATOM 35 H UNL 1 9.998 2.628 24.570 0.00 0.00 +0.210 HD
ENDBRANCH 27 34
BRANCH 25 36
ATOM 36 C UNL 1 8.121 6.480 22.487 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 7.410 6.039 21.329 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 7.179 6.835 20.797 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 25 36
ENDBRANCH 6 22
BRANCH 5 39
ATOM 39 O UNL 1 5.115 2.051 26.574 0.00 0.00 -0.506 OA
ATOM 40 H UNL 1 5.293 1.767 27.488 0.00 0.00 +0.292 HD
ENDBRANCH 5 39
BRANCH 7 41
ATOM 41 O UNL 1 7.497 0.892 22.593 0.00 0.00 -0.505 OA
ATOM 42 H UNL 1 8.417 0.568 22.708 0.00 0.00 +0.292 HD
ENDBRANCH 7 41
BRANCH 11 43
ATOM 43 O UNL 1 7.015 -4.175 22.269 0.00 0.00 -0.501 OA
ATOM 44 H UNL 1 6.561 -4.008 21.429 0.00 0.00 +0.292 HD
ENDBRANCH 11 43
TORSDOF 13
ENDMDL
MODEL 9
REMARK VINA RESULT: -6.7 2.545 10.111
REMARK Name =
REMARK 13 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_15 and O_34
REMARK 6 A between atoms: C_16 and C_19
REMARK 7 A between atoms: C_17 and O_18
REMARK 8 A between atoms: C_19 and O_33
REMARK 9 A between atoms: C_20 and O_32
REMARK 10 A between atoms: C_22 and O_31
REMARK 11 A between atoms: C_24 and C_29
REMARK 12 A between atoms: C_27 and O_28
REMARK 13 A between atoms: C_29 and O_30
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 3.833 -5.663 24.894 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 4.723 -5.134 25.832 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 5.568 -4.119 25.453 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.419 -3.572 26.429 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 7.252 -2.477 26.130 0.00 0.00 +0.130 A
ATOM 6 C UNL 1 7.243 -1.900 24.865 0.00 0.00 +0.075 A
ATOM 7 C UNL 1 6.363 -2.489 23.905 0.00 0.00 +0.141 A
ATOM 8 C UNL 1 5.573 -3.608 24.170 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 4.773 -4.276 23.128 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 4.894 -4.031 21.924 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 3.816 -5.314 23.590 0.00 0.00 +0.208 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 2.014 -6.327 26.539 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 2.891 -6.653 25.482 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 2.858 -7.964 24.979 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 2.018 -8.912 25.553 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 1.207 -8.590 26.637 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 1.192 -7.295 27.132 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 2.001 -10.180 25.047 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 2.900 -10.527 25.220 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 0.443 -9.583 27.180 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 0.852 -9.860 28.019 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 6 22
ATOM 22 C UNL 1 8.014 -0.649 24.461 0.00 0.00 +0.176 C
ATOM 23 C UNL 1 8.677 0.461 25.356 0.00 0.00 +0.287 C
ATOM 24 O UNL 1 9.008 1.618 24.526 0.00 0.00 -0.340 OA
ATOM 25 C UNL 1 9.733 1.369 23.292 0.00 0.00 +0.178 C
ATOM 26 C UNL 1 9.298 0.112 22.517 0.00 0.00 +0.177 C
ATOM 27 C UNL 1 9.214 -1.013 23.521 0.00 0.00 +0.187 C
BRANCH 22 28
ATOM 28 O UNL 1 6.956 0.111 23.788 0.00 0.00 -0.376 OA
ATOM 29 H UNL 1 7.173 0.114 22.838 0.00 0.00 +0.211 HD
ENDBRANCH 22 28
BRANCH 23 30
ATOM 30 O UNL 1 9.864 0.054 26.013 0.00 0.00 -0.364 OA
ATOM 31 H UNL 1 9.596 -0.063 26.942 0.00 0.00 +0.213 HD
ENDBRANCH 23 30
BRANCH 26 32
ATOM 32 O UNL 1 10.212 -0.227 21.468 0.00 0.00 -0.386 OA
ATOM 33 H UNL 1 9.908 0.312 20.705 0.00 0.00 +0.210 HD
ENDBRANCH 26 32
BRANCH 27 34
ATOM 34 O UNL 1 9.159 -2.278 22.816 0.00 0.00 -0.386 OA
ATOM 35 H UNL 1 9.430 -2.945 23.483 0.00 0.00 +0.210 HD
ENDBRANCH 27 34
BRANCH 25 36
ATOM 36 C UNL 1 9.606 2.578 22.345 0.00 0.00 +0.190 C
BRANCH 36 37
ATOM 37 O UNL 1 8.901 2.258 21.144 0.00 0.00 -0.392 OA
ATOM 38 H UNL 1 8.087 2.812 21.117 0.00 0.00 +0.210 HD
ENDBRANCH 36 37
ENDBRANCH 25 36
ENDBRANCH 6 22
BRANCH 5 39
ATOM 39 O UNL 1 8.045 -1.936 27.094 0.00 0.00 -0.506 OA
ATOM 40 H UNL 1 8.341 -1.051 26.819 0.00 0.00 +0.292 HD
ENDBRANCH 5 39
BRANCH 7 41
ATOM 41 O UNL 1 6.237 -1.914 22.667 0.00 0.00 -0.505 OA
ATOM 42 H UNL 1 6.441 -2.615 22.009 0.00 0.00 +0.292 HD
ENDBRANCH 7 41
BRANCH 11 43
ATOM 43 O UNL 1 2.961 -5.823 22.628 0.00 0.00 -0.501 OA
ATOM 44 H UNL 1 3.338 -6.651 22.291 0.00 0.00 +0.292 HD
ENDBRANCH 11 43
TORSDOF 13
ENDMDL