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docked_10783637.pdbqt
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docked_10783637.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.3 0.000 0.000
REMARK Name =
REMARK 9 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_3 and O_25
REMARK 3 A between atoms: C_4 and C_24
REMARK 4 A between atoms: C_7 and O_8
REMARK 5 A between atoms: C_11 and O_22
REMARK 6 A between atoms: C_12 and C_14
REMARK 7 A between atoms: C_16 and O_21
REMARK 8 A between atoms: C_17 and O_20
REMARK 9 A between atoms: O_22 and C_23
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 4.369 -7.236 25.023 0.00 0.00 +0.051 C
ATOM 2 C UNL 1 5.120 -6.029 24.529 0.00 0.00 +0.034 A
ATOM 3 C UNL 1 5.939 -5.356 25.445 0.00 0.00 +0.138 A
ATOM 4 C UNL 1 6.697 -4.240 25.060 0.00 0.00 +0.110 A
ATOM 5 C UNL 1 7.553 -3.553 26.026 0.00 0.00 +0.238 A
ATOM 6 C UNL 1 8.131 -2.236 25.640 0.00 0.00 +0.211 A
ATOM 7 C UNL 1 8.085 -1.895 24.325 0.00 0.00 +0.181 A
ATOM 8 O UNL 1 7.418 -2.679 23.371 0.00 0.00 -0.450 OA
ATOM 9 O UNL 1 7.742 -4.079 27.117 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 6.656 -3.760 23.763 0.00 0.00 +0.149 A
ATOM 11 C UNL 1 5.831 -4.398 22.818 0.00 0.00 +0.034 A
ATOM 12 C UNL 1 5.750 -3.867 21.411 0.00 0.00 +0.051 C
ATOM 13 C UNL 1 5.071 -5.525 23.217 0.00 0.00 +0.130 A
ENDROOT
BRANCH 7 14
ATOM 14 C UNL 1 8.691 -0.647 23.719 0.00 0.00 +0.025 A
ATOM 15 C UNL 1 9.986 -0.227 24.103 0.00 0.00 +0.015 A
ATOM 16 C UNL 1 10.632 0.861 23.490 0.00 0.00 +0.050 A
ATOM 17 C UNL 1 9.999 1.538 22.466 0.00 0.00 +0.158 A
ATOM 18 C UNL 1 8.717 1.176 22.088 0.00 0.00 +0.159 A
ATOM 19 C UNL 1 8.056 0.125 22.726 0.00 0.00 +0.060 A
BRANCH 17 20
ATOM 20 O UNL 1 10.645 2.542 21.808 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 11.314 2.865 22.446 0.00 0.00 +0.292 HD
ENDBRANCH 17 20
BRANCH 18 22
ATOM 22 O UNL 1 8.144 1.852 21.045 0.00 0.00 -0.503 OA
ATOM 23 H UNL 1 8.769 1.837 20.299 0.00 0.00 +0.292 HD
ENDBRANCH 18 22
ENDBRANCH 7 14
BRANCH 3 24
ATOM 24 O UNL 1 5.956 -5.832 26.734 0.00 0.00 -0.506 OA
ATOM 25 H UNL 1 6.182 -6.790 26.708 0.00 0.00 +0.292 HD
ENDBRANCH 3 24
BRANCH 6 26
ATOM 26 O UNL 1 8.731 -1.454 26.616 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 7.924 -0.407 27.159 0.00 0.00 +0.277 C
ENDBRANCH 6 26
BRANCH 13 28
ATOM 28 O UNL 1 4.290 -6.110 22.253 0.00 0.00 -0.506 OA
ATOM 29 H UNL 1 4.769 -6.816 21.797 0.00 0.00 +0.292 HD
ENDBRANCH 13 28
TORSDOF 6
ENDMDL
MODEL 2
REMARK VINA RESULT: -7.0 2.204 7.520
REMARK Name =
REMARK 9 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_3 and O_25
REMARK 3 A between atoms: C_4 and C_24
REMARK 4 A between atoms: C_7 and O_8
REMARK 5 A between atoms: C_11 and O_22
REMARK 6 A between atoms: C_12 and C_14
REMARK 7 A between atoms: C_16 and O_21
REMARK 8 A between atoms: C_17 and O_20
REMARK 9 A between atoms: O_22 and C_23
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 10.325 1.858 24.113 0.00 0.00 +0.051 C
ATOM 2 C UNL 1 9.397 0.787 24.621 0.00 0.00 +0.034 A
ATOM 3 C UNL 1 9.654 -0.532 24.226 0.00 0.00 +0.138 A
ATOM 4 C UNL 1 8.857 -1.595 24.679 0.00 0.00 +0.110 A
ATOM 5 C UNL 1 9.142 -2.967 24.264 0.00 0.00 +0.238 A
ATOM 6 C UNL 1 8.125 -4.015 24.559 0.00 0.00 +0.211 A
ATOM 7 C UNL 1 7.149 -3.705 25.451 0.00 0.00 +0.181 A
ATOM 8 O UNL 1 7.012 -2.417 25.993 0.00 0.00 -0.450 OA
ATOM 9 O UNL 1 10.193 -3.193 23.675 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.784 -1.375 25.524 0.00 0.00 +0.149 A
ATOM 11 C UNL 1 7.483 -0.060 25.928 0.00 0.00 +0.034 A
ATOM 12 C UNL 1 6.298 0.198 26.822 0.00 0.00 +0.051 C
ATOM 13 C UNL 1 8.296 1.005 25.467 0.00 0.00 +0.130 A
ENDROOT
BRANCH 7 14
ATOM 14 C UNL 1 6.079 -4.653 25.949 0.00 0.00 +0.025 A
ATOM 15 C UNL 1 4.806 -4.674 25.333 0.00 0.00 +0.015 A
ATOM 16 C UNL 1 3.818 -5.609 25.689 0.00 0.00 +0.050 A
ATOM 17 C UNL 1 4.095 -6.554 26.659 0.00 0.00 +0.158 A
ATOM 18 C UNL 1 5.318 -6.540 27.307 0.00 0.00 +0.159 A
ATOM 19 C UNL 1 6.283 -5.584 26.987 0.00 0.00 +0.060 A
BRANCH 17 20
ATOM 20 O UNL 1 3.177 -7.517 26.956 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 3.518 -7.941 27.769 0.00 0.00 +0.292 HD
ENDBRANCH 17 20
BRANCH 18 22
ATOM 22 O UNL 1 5.560 -7.517 28.235 0.00 0.00 -0.503 OA
ATOM 23 H UNL 1 5.446 -7.125 29.119 0.00 0.00 +0.292 HD
ENDBRANCH 18 22
ENDBRANCH 7 14
BRANCH 3 24
ATOM 24 O UNL 1 10.711 -0.734 23.372 0.00 0.00 -0.506 OA
ATOM 25 H UNL 1 10.465 -0.382 22.486 0.00 0.00 +0.292 HD
ENDBRANCH 3 24
BRANCH 6 26
ATOM 26 O UNL 1 8.253 -5.261 23.962 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 7.567 -5.430 22.719 0.00 0.00 +0.277 C
ENDBRANCH 6 26
BRANCH 13 28
ATOM 28 O UNL 1 7.960 2.263 25.898 0.00 0.00 -0.506 OA
ATOM 29 H UNL 1 8.485 2.519 26.669 0.00 0.00 +0.292 HD
ENDBRANCH 13 28
TORSDOF 6
ENDMDL
MODEL 3
REMARK VINA RESULT: -7.0 2.298 7.187
REMARK Name =
REMARK 9 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_3 and O_25
REMARK 3 A between atoms: C_4 and C_24
REMARK 4 A between atoms: C_7 and O_8
REMARK 5 A between atoms: C_11 and O_22
REMARK 6 A between atoms: C_12 and C_14
REMARK 7 A between atoms: C_16 and O_21
REMARK 8 A between atoms: C_17 and O_20
REMARK 9 A between atoms: O_22 and C_23
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.772 2.069 21.860 0.00 0.00 +0.051 C
ATOM 2 C UNL 1 8.203 0.995 22.748 0.00 0.00 +0.034 A
ATOM 3 C UNL 1 8.892 -0.224 22.811 0.00 0.00 +0.138 A
ATOM 4 C UNL 1 8.447 -1.268 23.637 0.00 0.00 +0.110 A
ATOM 5 C UNL 1 9.180 -2.532 23.697 0.00 0.00 +0.238 A
ATOM 6 C UNL 1 8.534 -3.687 24.380 0.00 0.00 +0.211 A
ATOM 7 C UNL 1 7.455 -3.424 25.163 0.00 0.00 +0.181 A
ATOM 8 O UNL 1 6.881 -2.146 25.244 0.00 0.00 -0.450 OA
ATOM 9 O UNL 1 10.284 -2.593 23.166 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.309 -1.134 24.411 0.00 0.00 +0.149 A
ATOM 11 C UNL 1 6.580 0.070 24.361 0.00 0.00 +0.034 A
ATOM 12 C UNL 1 5.321 0.219 25.173 0.00 0.00 +0.051 C
ATOM 13 C UNL 1 7.038 1.118 23.525 0.00 0.00 +0.130 A
ENDROOT
BRANCH 7 14
ATOM 14 C UNL 1 6.714 -4.439 26.007 0.00 0.00 +0.025 A
ATOM 15 C UNL 1 5.888 -5.408 25.391 0.00 0.00 +0.015 A
ATOM 16 C UNL 1 5.265 -6.436 26.122 0.00 0.00 +0.050 A
ATOM 17 C UNL 1 5.475 -6.522 27.485 0.00 0.00 +0.158 A
ATOM 18 C UNL 1 6.249 -5.571 28.127 0.00 0.00 +0.159 A
ATOM 19 C UNL 1 6.831 -4.523 27.409 0.00 0.00 +0.060 A
BRANCH 17 20
ATOM 20 O UNL 1 4.945 -7.560 28.193 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 5.719 -8.085 28.478 0.00 0.00 +0.292 HD
ENDBRANCH 17 20
BRANCH 18 22
ATOM 22 O UNL 1 6.458 -5.718 29.471 0.00 0.00 -0.503 OA
ATOM 23 H UNL 1 5.766 -6.308 29.818 0.00 0.00 +0.292 HD
ENDBRANCH 18 22
ENDBRANCH 7 14
BRANCH 3 24
ATOM 24 O UNL 1 10.009 -0.351 22.022 0.00 0.00 -0.506 OA
ATOM 25 H UNL 1 9.828 0.079 21.155 0.00 0.00 +0.292 HD
ENDBRANCH 3 24
BRANCH 6 26
ATOM 26 O UNL 1 9.089 -4.950 24.235 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 9.918 -5.393 25.311 0.00 0.00 +0.277 C
ENDBRANCH 6 26
BRANCH 13 28
ATOM 28 O UNL 1 6.292 2.269 23.521 0.00 0.00 -0.506 OA
ATOM 29 H UNL 1 5.654 2.274 24.249 0.00 0.00 +0.292 HD
ENDBRANCH 13 28
TORSDOF 6
ENDMDL
MODEL 4
REMARK VINA RESULT: -6.9 2.749 7.614
REMARK Name =
REMARK 9 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_3 and O_25
REMARK 3 A between atoms: C_4 and C_24
REMARK 4 A between atoms: C_7 and O_8
REMARK 5 A between atoms: C_11 and O_22
REMARK 6 A between atoms: C_12 and C_14
REMARK 7 A between atoms: C_16 and O_21
REMARK 8 A between atoms: C_17 and O_20
REMARK 9 A between atoms: O_22 and C_23
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.691 6.252 22.981 0.00 0.00 +0.051 C
ATOM 2 C UNL 1 8.048 4.891 23.009 0.00 0.00 +0.034 A
ATOM 3 C UNL 1 8.854 3.802 23.366 0.00 0.00 +0.138 A
ATOM 4 C UNL 1 8.327 2.503 23.446 0.00 0.00 +0.110 A
ATOM 5 C UNL 1 9.179 1.378 23.827 0.00 0.00 +0.238 A
ATOM 6 C UNL 1 8.643 -0.000 23.649 0.00 0.00 +0.211 A
ATOM 7 C UNL 1 7.307 -0.128 23.438 0.00 0.00 +0.181 A
ATOM 8 O UNL 1 6.466 0.983 23.268 0.00 0.00 -0.450 OA
ATOM 9 O UNL 1 10.302 1.615 24.258 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 6.996 2.253 23.167 0.00 0.00 +0.149 A
ATOM 11 C UNL 1 6.159 3.319 22.786 0.00 0.00 +0.034 A
ATOM 12 C UNL 1 4.715 3.056 22.447 0.00 0.00 +0.051 C
ATOM 13 C UNL 1 6.700 4.626 22.711 0.00 0.00 +0.130 A
ENDROOT
BRANCH 7 14
ATOM 14 C UNL 1 6.556 -1.437 23.320 0.00 0.00 +0.025 A
ATOM 15 C UNL 1 5.725 -1.878 24.377 0.00 0.00 +0.015 A
ATOM 16 C UNL 1 4.927 -3.030 24.270 0.00 0.00 +0.050 A
ATOM 17 C UNL 1 4.932 -3.754 23.093 0.00 0.00 +0.158 A
ATOM 18 C UNL 1 5.759 -3.371 22.050 0.00 0.00 +0.159 A
ATOM 19 C UNL 1 6.587 -2.253 22.172 0.00 0.00 +0.060 A
BRANCH 17 20
ATOM 20 O UNL 1 4.102 -4.825 22.946 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 3.510 -4.580 22.206 0.00 0.00 +0.292 HD
ENDBRANCH 17 20
BRANCH 18 22
ATOM 22 O UNL 1 5.703 -4.097 20.892 0.00 0.00 -0.503 OA
ATOM 23 H UNL 1 6.595 -4.443 20.713 0.00 0.00 +0.292 HD
ENDBRANCH 18 22
ENDBRANCH 7 14
BRANCH 3 24
ATOM 24 O UNL 1 10.178 4.062 23.623 0.00 0.00 -0.506 OA
ATOM 25 H UNL 1 10.699 3.252 23.419 0.00 0.00 +0.292 HD
ENDBRANCH 3 24
BRANCH 6 26
ATOM 26 O UNL 1 9.509 -1.078 23.763 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 10.194 -1.455 22.567 0.00 0.00 +0.277 C
ENDBRANCH 6 26
BRANCH 13 28
ATOM 28 O UNL 1 5.838 5.626 22.341 0.00 0.00 -0.506 OA
ATOM 29 H UNL 1 6.287 6.293 21.804 0.00 0.00 +0.292 HD
ENDBRANCH 13 28
TORSDOF 6
ENDMDL
MODEL 5
REMARK VINA RESULT: -6.9 2.449 7.538
REMARK Name =
REMARK 9 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_3 and O_25
REMARK 3 A between atoms: C_4 and C_24
REMARK 4 A between atoms: C_7 and O_8
REMARK 5 A between atoms: C_11 and O_22
REMARK 6 A between atoms: C_12 and C_14
REMARK 7 A between atoms: C_16 and O_21
REMARK 8 A between atoms: C_17 and O_20
REMARK 9 A between atoms: O_22 and C_23
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.761 4.981 22.847 0.00 0.00 +0.051 C
ATOM 2 C UNL 1 7.803 3.663 23.574 0.00 0.00 +0.034 A
ATOM 3 C UNL 1 8.220 2.539 22.849 0.00 0.00 +0.138 A
ATOM 4 C UNL 1 8.318 1.278 23.458 0.00 0.00 +0.110 A
ATOM 5 C UNL 1 8.762 0.115 22.691 0.00 0.00 +0.238 A
ATOM 6 C UNL 1 8.602 -1.233 23.305 0.00 0.00 +0.211 A
ATOM 7 C UNL 1 8.345 -1.286 24.638 0.00 0.00 +0.181 A
ATOM 8 O UNL 1 8.114 -0.131 25.402 0.00 0.00 -0.450 OA
ATOM 9 O UNL 1 9.226 0.296 21.571 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.997 1.100 24.791 0.00 0.00 +0.149 A
ATOM 11 C UNL 1 7.555 2.203 25.547 0.00 0.00 +0.034 A
ATOM 12 C UNL 1 7.171 2.018 26.992 0.00 0.00 +0.051 C
ATOM 13 C UNL 1 7.463 3.472 24.924 0.00 0.00 +0.130 A
ENDROOT
BRANCH 7 14
ATOM 14 C UNL 1 8.237 -2.550 25.463 0.00 0.00 +0.025 A
ATOM 15 C UNL 1 7.177 -2.706 26.388 0.00 0.00 +0.015 A
ATOM 16 C UNL 1 6.973 -3.903 27.097 0.00 0.00 +0.050 A
ATOM 17 C UNL 1 7.818 -4.975 26.879 0.00 0.00 +0.158 A
ATOM 18 C UNL 1 8.886 -4.846 26.007 0.00 0.00 +0.159 A
ATOM 19 C UNL 1 9.117 -3.643 25.336 0.00 0.00 +0.060 A
BRANCH 17 20
ATOM 20 O UNL 1 7.584 -6.167 27.497 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 7.454 -6.803 26.766 0.00 0.00 +0.292 HD
ENDBRANCH 17 20
BRANCH 18 22
ATOM 22 O UNL 1 9.674 -5.945 25.796 0.00 0.00 -0.503 OA
ATOM 23 H UNL 1 10.257 -5.754 25.040 0.00 0.00 +0.292 HD
ENDBRANCH 18 22
ENDBRANCH 7 14
BRANCH 3 24
ATOM 24 O UNL 1 8.518 2.726 21.522 0.00 0.00 -0.506 OA
ATOM 25 H UNL 1 8.639 1.843 21.103 0.00 0.00 +0.292 HD
ENDBRANCH 3 24
BRANCH 6 26
ATOM 26 O UNL 1 8.779 -2.357 22.511 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 7.582 -2.982 22.041 0.00 0.00 +0.277 C
ENDBRANCH 6 26
BRANCH 13 28
ATOM 28 O UNL 1 7.034 4.510 25.710 0.00 0.00 -0.506 OA
ATOM 29 H UNL 1 6.575 4.185 26.497 0.00 0.00 +0.292 HD
ENDBRANCH 13 28
TORSDOF 6
ENDMDL
MODEL 6
REMARK VINA RESULT: -6.8 2.047 6.936
REMARK Name =
REMARK 9 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_3 and O_25
REMARK 3 A between atoms: C_4 and C_24
REMARK 4 A between atoms: C_7 and O_8
REMARK 5 A between atoms: C_11 and O_22
REMARK 6 A between atoms: C_12 and C_14
REMARK 7 A between atoms: C_16 and O_21
REMARK 8 A between atoms: C_17 and O_20
REMARK 9 A between atoms: O_22 and C_23
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 9.910 3.954 23.909 0.00 0.00 +0.051 C
ATOM 2 C UNL 1 9.305 2.597 23.664 0.00 0.00 +0.034 A
ATOM 3 C UNL 1 8.445 2.085 24.645 0.00 0.00 +0.138 A
ATOM 4 C UNL 1 7.815 0.841 24.481 0.00 0.00 +0.110 A
ATOM 5 C UNL 1 6.915 0.324 25.510 0.00 0.00 +0.238 A
ATOM 6 C UNL 1 6.479 -1.097 25.412 0.00 0.00 +0.211 A
ATOM 7 C UNL 1 6.688 -1.733 24.230 0.00 0.00 +0.181 A
ATOM 8 O UNL 1 7.394 -1.137 23.173 0.00 0.00 -0.450 OA
ATOM 9 O UNL 1 6.573 1.073 26.419 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 8.028 0.074 23.351 0.00 0.00 +0.149 A
ATOM 11 C UNL 1 8.901 0.546 22.352 0.00 0.00 +0.034 A
ATOM 12 C UNL 1 9.169 -0.294 21.130 0.00 0.00 +0.051 C
ATOM 13 C UNL 1 9.530 1.804 22.525 0.00 0.00 +0.130 A
ENDROOT
BRANCH 7 14
ATOM 14 C UNL 1 6.243 -3.142 23.899 0.00 0.00 +0.025 A
ATOM 15 C UNL 1 7.104 -4.237 24.148 0.00 0.00 +0.015 A
ATOM 16 C UNL 1 6.696 -5.569 23.958 0.00 0.00 +0.050 A
ATOM 17 C UNL 1 5.407 -5.830 23.531 0.00 0.00 +0.158 A
ATOM 18 C UNL 1 4.549 -4.782 23.244 0.00 0.00 +0.159 A
ATOM 19 C UNL 1 4.968 -3.458 23.389 0.00 0.00 +0.060 A
BRANCH 17 20
ATOM 20 O UNL 1 4.972 -7.117 23.421 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 5.666 -7.569 22.901 0.00 0.00 +0.292 HD
ENDBRANCH 17 20
BRANCH 18 22
ATOM 22 O UNL 1 3.272 -5.090 22.859 0.00 0.00 -0.503 OA
ATOM 23 H UNL 1 2.889 -5.675 23.535 0.00 0.00 +0.292 HD
ENDBRANCH 18 22
ENDBRANCH 7 14
BRANCH 3 24
ATOM 24 O UNL 1 8.257 2.849 25.771 0.00 0.00 -0.506 OA
ATOM 25 H UNL 1 9.133 3.187 26.066 0.00 0.00 +0.292 HD
ENDBRANCH 3 24
BRANCH 6 26
ATOM 26 O UNL 1 5.837 -1.679 26.495 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 4.417 -1.520 26.537 0.00 0.00 +0.277 C
ENDBRANCH 6 26
BRANCH 13 28
ATOM 28 O UNL 1 10.364 2.216 21.518 0.00 0.00 -0.506 OA
ATOM 29 H UNL 1 10.012 1.970 20.651 0.00 0.00 +0.292 HD
ENDBRANCH 13 28
TORSDOF 6
ENDMDL
MODEL 7
REMARK VINA RESULT: -6.7 2.371 7.119
REMARK Name =
REMARK 9 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_3 and O_25
REMARK 3 A between atoms: C_4 and C_24
REMARK 4 A between atoms: C_7 and O_8
REMARK 5 A between atoms: C_11 and O_22
REMARK 6 A between atoms: C_12 and C_14
REMARK 7 A between atoms: C_16 and O_21
REMARK 8 A between atoms: C_17 and O_20
REMARK 9 A between atoms: O_22 and C_23
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 9.184 4.611 23.705 0.00 0.00 +0.051 C
ATOM 2 C UNL 1 8.807 3.171 23.483 0.00 0.00 +0.034 A
ATOM 3 C UNL 1 7.693 2.680 24.177 0.00 0.00 +0.138 A
ATOM 4 C UNL 1 7.255 1.357 24.005 0.00 0.00 +0.110 A
ATOM 5 C UNL 1 6.087 0.861 24.731 0.00 0.00 +0.238 A
ATOM 6 C UNL 1 5.819 -0.604 24.713 0.00 0.00 +0.211 A
ATOM 7 C UNL 1 6.483 -1.348 23.790 0.00 0.00 +0.181 A
ATOM 8 O UNL 1 7.474 -0.803 22.959 0.00 0.00 -0.450 OA
ATOM 9 O UNL 1 5.390 1.667 25.337 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.913 0.490 23.152 0.00 0.00 +0.149 A
ATOM 11 C UNL 1 9.048 0.942 22.452 0.00 0.00 +0.034 A
ATOM 12 C UNL 1 9.795 -0.000 21.544 0.00 0.00 +0.051 C
ATOM 13 C UNL 1 9.481 2.279 22.630 0.00 0.00 +0.130 A
ENDROOT
BRANCH 7 14
ATOM 14 C UNL 1 6.289 -2.831 23.552 0.00 0.00 +0.025 A
ATOM 15 C UNL 1 4.995 -3.347 23.301 0.00 0.00 +0.015 A
ATOM 16 C UNL 1 4.780 -4.696 22.969 0.00 0.00 +0.050 A
ATOM 17 C UNL 1 5.860 -5.551 22.864 0.00 0.00 +0.158 A
ATOM 18 C UNL 1 7.136 -5.088 23.137 0.00 0.00 +0.159 A
ATOM 19 C UNL 1 7.347 -3.760 23.512 0.00 0.00 +0.060 A
BRANCH 17 20
ATOM 20 O UNL 1 5.675 -6.841 22.463 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 5.001 -6.785 21.756 0.00 0.00 +0.292 HD
ENDBRANCH 17 20
BRANCH 18 22
ATOM 22 O UNL 1 8.178 -5.962 22.985 0.00 0.00 -0.503 OA
ATOM 23 H UNL 1 8.369 -6.355 23.855 0.00 0.00 +0.292 HD
ENDBRANCH 18 22
ENDBRANCH 7 14
BRANCH 3 24
ATOM 24 O UNL 1 7.060 3.545 25.035 0.00 0.00 -0.506 OA
ATOM 25 H UNL 1 6.386 4.050 24.525 0.00 0.00 +0.292 HD
ENDBRANCH 3 24
BRANCH 6 26
ATOM 26 O UNL 1 4.877 -1.125 25.588 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 5.375 -1.551 26.858 0.00 0.00 +0.277 C
ENDBRANCH 6 26
BRANCH 13 28
ATOM 28 O UNL 1 10.587 2.666 21.918 0.00 0.00 -0.506 OA
ATOM 29 H UNL 1 10.637 2.201 21.071 0.00 0.00 +0.292 HD
ENDBRANCH 13 28
TORSDOF 6
ENDMDL
MODEL 8
REMARK VINA RESULT: -6.6 1.894 7.510
REMARK Name =
REMARK 9 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_3 and O_25
REMARK 3 A between atoms: C_4 and C_24
REMARK 4 A between atoms: C_7 and O_8
REMARK 5 A between atoms: C_11 and O_22
REMARK 6 A between atoms: C_12 and C_14
REMARK 7 A between atoms: C_16 and O_21
REMARK 8 A between atoms: C_17 and O_20
REMARK 9 A between atoms: O_22 and C_23
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 9.858 1.134 22.338 0.00 0.00 +0.051 C
ATOM 2 C UNL 1 9.313 0.048 23.226 0.00 0.00 +0.034 A
ATOM 3 C UNL 1 8.767 -1.083 22.604 0.00 0.00 +0.138 A
ATOM 4 C UNL 1 8.265 -2.156 23.357 0.00 0.00 +0.110 A
ATOM 5 C UNL 1 7.705 -3.332 22.693 0.00 0.00 +0.238 A
ATOM 6 C UNL 1 6.959 -4.318 23.523 0.00 0.00 +0.211 A
ATOM 7 C UNL 1 7.100 -4.232 24.872 0.00 0.00 +0.181 A
ATOM 8 O UNL 1 7.815 -3.191 25.486 0.00 0.00 -0.450 OA
ATOM 9 O UNL 1 7.857 -3.447 21.482 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 8.284 -2.130 24.740 0.00 0.00 +0.149 A
ATOM 11 C UNL 1 8.807 -1.003 25.401 0.00 0.00 +0.034 A
ATOM 12 C UNL 1 8.803 -0.947 26.906 0.00 0.00 +0.051 C
ATOM 13 C UNL 1 9.313 0.074 24.632 0.00 0.00 +0.130 A
ENDROOT
BRANCH 7 14
ATOM 14 C UNL 1 6.499 -5.187 25.882 0.00 0.00 +0.025 A
ATOM 15 C UNL 1 7.011 -5.242 27.199 0.00 0.00 +0.015 A
ATOM 16 C UNL 1 6.419 -6.033 28.200 0.00 0.00 +0.050 A
ATOM 17 C UNL 1 5.288 -6.770 27.903 0.00 0.00 +0.158 A
ATOM 18 C UNL 1 4.780 -6.766 26.615 0.00 0.00 +0.159 A
ATOM 19 C UNL 1 5.394 -6.017 25.609 0.00 0.00 +0.060 A
BRANCH 17 20
ATOM 20 O UNL 1 4.655 -7.476 28.883 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 3.721 -7.513 28.596 0.00 0.00 +0.292 HD
ENDBRANCH 17 20
BRANCH 18 22
ATOM 22 O UNL 1 3.638 -7.482 26.377 0.00 0.00 -0.503 OA
ATOM 23 H UNL 1 2.967 -7.198 27.022 0.00 0.00 +0.292 HD
ENDBRANCH 18 22
ENDBRANCH 7 14
BRANCH 3 24
ATOM 24 O UNL 1 8.738 -1.087 21.231 0.00 0.00 -0.506 OA
ATOM 25 H UNL 1 9.290 -0.339 20.906 0.00 0.00 +0.292 HD
ENDBRANCH 3 24
BRANCH 6 26
ATOM 26 O UNL 1 6.212 -5.300 22.890 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 6.960 -6.327 22.236 0.00 0.00 +0.277 C
ENDBRANCH 6 26
BRANCH 13 28
ATOM 28 O UNL 1 9.816 1.142 25.329 0.00 0.00 -0.506 OA
ATOM 29 H UNL 1 10.322 1.730 24.750 0.00 0.00 +0.292 HD
ENDBRANCH 13 28
TORSDOF 6
ENDMDL
MODEL 9
REMARK VINA RESULT: -6.6 2.606 3.205
REMARK Name =
REMARK 9 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_3 and O_25
REMARK 3 A between atoms: C_4 and C_24
REMARK 4 A between atoms: C_7 and O_8
REMARK 5 A between atoms: C_11 and O_22
REMARK 6 A between atoms: C_12 and C_14
REMARK 7 A between atoms: C_16 and O_21
REMARK 8 A between atoms: C_17 and O_20
REMARK 9 A between atoms: O_22 and C_23
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.101 -5.887 28.317 0.00 0.00 +0.051 C
ATOM 2 C UNL 1 5.865 -4.841 27.551 0.00 0.00 +0.034 A
ATOM 3 C UNL 1 5.208 -3.634 27.274 0.00 0.00 +0.138 A
ATOM 4 C UNL 1 5.857 -2.593 26.591 0.00 0.00 +0.110 A
ATOM 5 C UNL 1 5.161 -1.338 26.316 0.00 0.00 +0.238 A
ATOM 6 C UNL 1 5.796 -0.374 25.375 0.00 0.00 +0.211 A
ATOM 7 C UNL 1 7.105 -0.572 25.069 0.00 0.00 +0.181 A
ATOM 8 O UNL 1 7.816 -1.698 25.512 0.00 0.00 -0.450 OA
ATOM 9 O UNL 1 4.078 -1.140 26.855 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.164 -2.726 26.161 0.00 0.00 +0.149 A
ATOM 11 C UNL 1 7.851 -3.931 26.404 0.00 0.00 +0.034 A
ATOM 12 C UNL 1 9.265 -4.102 25.912 0.00 0.00 +0.051 C
ATOM 13 C UNL 1 7.188 -4.974 27.096 0.00 0.00 +0.130 A
ENDROOT
BRANCH 7 14
ATOM 14 C UNL 1 7.954 0.338 24.206 0.00 0.00 +0.025 A
ATOM 15 C UNL 1 9.096 0.971 24.750 0.00 0.00 +0.015 A
ATOM 16 C UNL 1 9.973 1.738 23.962 0.00 0.00 +0.050 A
ATOM 17 C UNL 1 9.732 1.868 22.607 0.00 0.00 +0.158 A
ATOM 18 C UNL 1 8.605 1.290 22.048 0.00 0.00 +0.159 A
ATOM 19 C UNL 1 7.708 0.567 22.837 0.00 0.00 +0.060 A
BRANCH 17 20
ATOM 20 O UNL 1 10.618 2.538 21.817 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 10.593 3.459 22.146 0.00 0.00 +0.292 HD
ENDBRANCH 17 20
BRANCH 18 22
ATOM 22 O UNL 1 8.427 1.416 20.697 0.00 0.00 -0.503 OA
ATOM 23 H UNL 1 8.960 0.729 20.260 0.00 0.00 +0.292 HD
ENDBRANCH 18 22
ENDBRANCH 7 14
BRANCH 3 24
ATOM 24 O UNL 1 3.904 -3.523 27.691 0.00 0.00 -0.506 OA
ATOM 25 H UNL 1 3.318 -3.626 26.906 0.00 0.00 +0.292 HD
ENDBRANCH 3 24
BRANCH 6 26
ATOM 26 O UNL 1 5.051 0.697 24.905 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 5.113 1.890 25.690 0.00 0.00 +0.277 C
ENDBRANCH 6 26
BRANCH 13 28
ATOM 28 O UNL 1 7.908 -6.121 27.310 0.00 0.00 -0.506 OA
ATOM 29 H UNL 1 8.718 -6.129 26.781 0.00 0.00 +0.292 HD
ENDBRANCH 13 28
TORSDOF 6
ENDMDL