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docked_12304327.pdbqt
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docked_12304327.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.4 0.000 0.000
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_38
REMARK 2 A between atoms: C_4 and O_37
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_23 and O_36
REMARK 9 A between atoms: C_25 and O_35
REMARK 10 A between atoms: C_27 and O_34
REMARK 11 A between atoms: C_29 and C_32
REMARK 12 A between atoms: C_32 and O_33
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.274 -1.682 23.292 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.058 -0.751 22.600 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 8.468 0.387 23.261 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 7.915 0.768 24.474 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 8.300 1.956 25.111 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 9.284 2.759 24.558 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 9.859 2.368 23.349 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 6.919 -0.098 25.077 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 6.270 0.371 26.006 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 9.451 1.197 22.690 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 6.743 -1.475 24.524 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.923 -2.966 21.575 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 6.989 -2.918 22.504 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 7.727 -4.090 22.710 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 7.341 -5.281 22.105 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 6.235 -5.337 21.265 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 5.541 -4.172 20.961 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.049 -6.415 22.381 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 8.987 -6.137 22.371 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 5.866 -6.560 20.780 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 5.706 -7.157 21.531 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 7.752 2.388 26.292 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 6.932 2.882 26.089 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 10.843 3.123 22.781 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 11.453 2.535 22.300 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 6.037 -2.464 25.229 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 6.543 -2.845 26.527 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 7.976 -2.917 26.550 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 8.683 -4.149 26.368 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 7.882 -5.455 26.494 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 6.414 -5.266 26.131 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 5.833 -4.126 26.974 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 7.944 -5.893 27.872 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 8.418 -5.170 28.341 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 5.711 -6.489 26.386 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 5.129 -6.319 27.150 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 5.967 -4.339 28.386 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 6.825 -3.955 28.663 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 9.442 -4.050 25.046 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 10.272 -5.186 24.866 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 11.058 -5.044 25.428 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 2
REMARK VINA RESULT: -7.2 1.922 6.846
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_38
REMARK 2 A between atoms: C_4 and O_37
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_23 and O_36
REMARK 9 A between atoms: C_25 and O_35
REMARK 10 A between atoms: C_27 and O_34
REMARK 11 A between atoms: C_29 and C_32
REMARK 12 A between atoms: C_32 and O_33
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.272 -1.556 24.083 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.185 -2.501 23.054 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.378 -3.603 23.237 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.877 -3.944 24.483 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 6.102 -5.098 24.669 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.781 -5.906 23.590 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 6.265 -5.554 22.330 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 7.172 -3.072 25.605 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 6.937 -3.513 26.725 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.071 -4.419 22.146 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.749 -1.722 25.324 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 10.250 -0.015 24.449 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 9.088 -0.359 23.720 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 8.688 0.499 22.689 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.351 1.702 22.476 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 10.438 2.074 23.260 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 10.921 1.201 24.226 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.893 2.540 21.501 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 9.050 3.441 21.846 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 10.981 3.310 23.049 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 10.864 3.842 23.855 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 5.618 -5.491 25.890 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 5.505 -6.463 25.879 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 5.957 -6.314 21.240 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 5.649 -5.730 20.525 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.775 -0.717 26.306 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 6.535 -0.416 26.983 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 5.493 -0.051 26.067 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 5.184 1.313 25.763 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.750 2.396 26.697 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 7.046 1.957 27.367 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 6.813 0.618 28.078 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 4.777 2.650 27.738 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 4.344 3.492 27.472 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 7.447 2.961 28.307 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 6.695 3.575 28.395 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 5.752 0.665 29.041 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 6.023 1.285 29.751 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 5.546 1.550 24.300 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 4.469 2.171 23.617 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 4.017 2.736 24.272 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 3
REMARK VINA RESULT: -7.2 2.440 7.178
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_38
REMARK 2 A between atoms: C_4 and O_37
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_23 and O_36
REMARK 9 A between atoms: C_25 and O_35
REMARK 10 A between atoms: C_27 and O_34
REMARK 11 A between atoms: C_29 and C_32
REMARK 12 A between atoms: C_32 and O_33
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.523 -1.433 23.705 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.883 -2.727 23.309 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 6.902 -3.693 23.244 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.651 -3.505 23.810 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 4.680 -4.515 23.787 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 4.937 -5.719 23.152 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 6.188 -5.904 22.561 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 5.364 -2.226 24.434 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 4.361 -2.167 25.137 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.176 -4.908 22.614 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 6.304 -1.089 24.193 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 9.598 -0.347 24.672 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 8.650 -0.455 23.628 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 8.762 0.431 22.551 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.705 1.453 22.574 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 10.574 1.607 23.649 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 10.554 0.685 24.687 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 9.741 2.335 21.533 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 10.111 1.826 20.783 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 11.410 2.688 23.640 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 12.328 2.370 23.586 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 3.443 -4.384 24.367 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 3.289 -5.160 24.942 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 6.474 -7.069 21.911 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 7.373 -7.011 21.543 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 5.946 0.235 24.496 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 5.891 0.607 25.891 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 4.684 1.313 26.215 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 4.621 2.742 26.254 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.952 3.513 26.285 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 7.080 2.739 25.615 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 7.181 1.349 26.252 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 6.321 3.724 27.669 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 6.792 2.900 27.928 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 8.306 3.461 25.787 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 8.060 4.361 26.071 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 7.387 1.388 27.671 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 6.786 0.728 28.076 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 3.708 3.192 25.116 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 3.921 2.391 23.965 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 4.802 2.632 23.622 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 4
REMARK VINA RESULT: -7.1 2.102 6.561
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_38
REMARK 2 A between atoms: C_4 and O_37
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_23 and O_36
REMARK 9 A between atoms: C_25 and O_35
REMARK 10 A between atoms: C_27 and O_34
REMARK 11 A between atoms: C_29 and C_32
REMARK 12 A between atoms: C_32 and O_33
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.249 -1.526 24.115 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.164 -2.481 23.095 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.367 -3.589 23.293 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.877 -3.922 24.546 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 6.114 -5.081 24.748 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.793 -5.901 23.678 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 6.266 -5.558 22.412 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 7.172 -3.037 25.658 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 6.948 -3.470 26.783 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.061 -4.417 22.213 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.735 -1.685 25.361 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 10.235 0.015 24.432 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 9.051 -0.325 23.736 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 8.619 0.539 22.723 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.275 1.746 22.499 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 10.385 2.113 23.252 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 10.898 1.233 24.196 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.785 2.589 21.545 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 8.076 2.084 21.099 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 10.919 3.352 23.033 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 11.802 3.386 23.440 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 5.641 -5.467 25.976 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 4.872 -4.906 26.199 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 5.958 -6.330 21.331 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 5.860 -5.756 20.551 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.759 -0.671 26.334 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 6.874 0.455 26.143 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 7.119 1.503 27.093 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 6.360 1.634 28.299 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.044 0.845 28.403 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 5.067 -0.423 27.558 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 5.431 -0.055 26.114 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 3.972 1.685 27.913 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 4.378 2.576 27.822 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 3.773 -1.039 27.608 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 3.900 -1.915 28.018 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 4.542 0.908 25.533 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 5.034 1.376 24.826 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 7.305 1.358 29.467 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 8.416 0.589 29.034 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 8.216 0.309 28.120 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 5
REMARK VINA RESULT: -7.0 2.322 4.989
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_38
REMARK 2 A between atoms: C_4 and O_37
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_23 and O_36
REMARK 9 A between atoms: C_25 and O_35
REMARK 10 A between atoms: C_27 and O_34
REMARK 11 A between atoms: C_29 and C_32
REMARK 12 A between atoms: C_32 and O_33
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.461 -0.739 24.938 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.363 0.322 25.088 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 8.202 0.627 24.038 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 8.376 -0.235 22.966 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 9.274 0.059 21.930 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 9.980 1.251 21.935 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 9.792 2.131 23.001 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 7.599 -1.461 22.936 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 7.944 -2.313 22.125 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 8.920 1.824 24.057 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 6.460 -1.605 23.893 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.713 -1.935 27.042 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 5.535 -0.897 26.099 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 4.422 -0.062 26.250 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 3.469 -0.328 27.229 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 3.608 -1.407 28.094 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 4.749 -2.196 28.034 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 2.367 0.473 27.304 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 2.692 1.318 27.674 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 2.587 -1.656 28.968 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 2.888 -1.440 29.867 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 9.503 -0.781 20.871 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 10.337 -0.511 20.438 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 10.456 3.322 23.033 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 9.816 4.035 23.203 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 5.486 -2.604 23.728 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 5.738 -3.888 24.340 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 6.526 -4.743 23.499 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 5.937 -5.726 22.642 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 4.465 -6.097 22.889 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 3.682 -4.950 23.515 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 4.402 -4.488 24.787 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 4.428 -7.214 23.808 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 5.364 -7.504 23.884 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 2.358 -5.406 23.825 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 2.419 -5.874 24.678 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 4.590 -5.538 25.746 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 5.346 -6.083 25.444 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 6.201 -5.295 21.201 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 5.763 -3.961 20.995 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 6.410 -3.550 20.391 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 6
REMARK VINA RESULT: -6.9 2.894 4.871
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_38
REMARK 2 A between atoms: C_4 and O_37
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_23 and O_36
REMARK 9 A between atoms: C_25 and O_35
REMARK 10 A between atoms: C_27 and O_34
REMARK 11 A between atoms: C_29 and C_32
REMARK 12 A between atoms: C_32 and O_33
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.997 1.717 23.630 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 10.276 2.063 23.177 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 10.735 3.341 23.412 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 9.889 4.358 23.826 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 10.355 5.668 24.008 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 11.694 5.966 23.819 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 12.554 4.941 23.423 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 8.495 4.036 24.070 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 7.722 4.980 24.190 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 12.084 3.636 23.205 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 8.099 2.596 24.143 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 7.355 -0.124 23.051 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 8.662 0.278 23.414 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 9.615 -0.724 23.629 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.247 -2.065 23.600 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 7.937 -2.447 23.332 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 6.990 -1.482 23.016 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 10.193 -3.010 23.876 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 10.109 -3.670 23.159 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 7.635 -3.777 23.409 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 8.020 -4.229 22.638 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 9.545 6.710 24.381 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 9.308 7.218 23.580 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 13.883 5.190 23.244 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 14.135 4.922 22.342 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 6.859 2.202 24.672 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 6.613 2.479 26.069 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 7.439 1.684 26.932 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 6.979 0.461 27.516 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.466 0.183 27.488 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 4.779 0.863 26.311 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 5.110 2.360 26.335 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 4.887 0.710 28.705 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 4.265 0.011 29.007 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 3.364 0.661 26.419 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 3.201 0.315 27.316 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 4.739 3.004 27.561 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 4.679 3.966 27.384 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 7.796 -0.675 26.904 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 9.183 -0.445 27.096 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 9.350 -0.551 28.052 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 7
REMARK VINA RESULT: -6.8 2.032 6.963
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_38
REMARK 2 A between atoms: C_4 and O_37
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_23 and O_36
REMARK 9 A between atoms: C_25 and O_35
REMARK 10 A between atoms: C_27 and O_34
REMARK 11 A between atoms: C_29 and C_32
REMARK 12 A between atoms: C_32 and O_33
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.806 -1.461 23.996 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.010 -2.622 23.240 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.160 -3.690 23.429 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.298 -3.757 24.512 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.477 -4.873 24.725 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.477 -5.923 23.822 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 6.326 -5.850 22.718 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 6.263 -2.635 25.433 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 5.691 -2.816 26.502 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.176 -4.750 22.521 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 6.929 -1.360 25.027 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 9.948 -0.143 24.294 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 8.720 -0.342 23.621 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 8.358 0.585 22.637 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.131 1.722 22.421 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 10.289 1.954 23.153 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 10.729 1.005 24.066 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.711 2.633 21.496 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 9.529 3.057 21.168 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 10.945 3.136 22.946 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 10.995 3.615 23.791 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 4.638 -4.996 25.803 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 3.812 -5.425 25.503 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 6.343 -6.856 21.797 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 5.430 -7.037 21.511 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 6.682 -0.155 25.706 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 5.483 0.572 25.357 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 5.774 1.795 24.665 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 5.850 3.055 25.339 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.272 3.138 26.762 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 5.322 1.796 27.481 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 4.627 0.739 26.615 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 3.885 3.538 26.665 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 3.493 3.286 27.531 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 4.661 1.922 28.747 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 3.949 2.576 28.624 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 3.271 1.073 26.291 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 3.288 1.633 25.487 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 7.300 3.527 25.265 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 8.165 2.565 25.847 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 8.691 2.189 25.115 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 8
REMARK VINA RESULT: -6.8 2.255 7.200
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_38
REMARK 2 A between atoms: C_4 and O_37
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_23 and O_36
REMARK 9 A between atoms: C_25 and O_35
REMARK 10 A between atoms: C_27 and O_34
REMARK 11 A between atoms: C_29 and C_32
REMARK 12 A between atoms: C_32 and O_33
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.530 -2.125 25.145 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 4.892 -3.048 25.982 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 4.607 -4.302 25.485 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 4.676 -4.585 24.130 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 4.330 -5.848 23.628 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 3.950 -6.863 24.491 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 3.900 -6.588 25.858 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 5.120 -3.536 23.230 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 4.939 -3.722 22.032 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 4.211 -5.315 26.360 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 5.745 -2.312 23.818 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.301 0.380 25.441 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 5.883 -0.848 25.832 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 6.852 -0.817 26.841 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 7.302 0.397 27.349 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 6.787 1.605 26.892 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 5.755 1.605 25.963 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.293 0.387 28.288 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 7.963 -0.198 28.999 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 7.343 2.756 27.374 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 7.914 2.533 28.130 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 4.350 -6.159 22.293 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 5.265 -6.400 22.046 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 3.547 -7.566 26.742 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 3.096 -7.157 27.501 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 6.469 -1.406 23.025 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 7.589 -1.925 22.275 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 8.134 -3.113 22.868 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 9.264 -3.080 23.746 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 10.108 -1.794 23.774 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 9.288 -0.562 23.411 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 8.602 -0.797 22.061 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 11.166 -1.925 22.795 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 11.201 -2.888 22.596 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 10.161 0.573 23.341 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 11.059 0.223 23.193 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 9.520 -1.105 21.003 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 9.855 -2.013 21.157 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 8.778 -3.494 25.133 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 8.192 -4.785 25.087 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 8.568 -5.284 25.837 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 9
REMARK VINA RESULT: -6.7 2.939 5.121
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_38
REMARK 2 A between atoms: C_4 and O_37
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_23 and O_36
REMARK 9 A between atoms: C_25 and O_35
REMARK 10 A between atoms: C_27 and O_34
REMARK 11 A between atoms: C_29 and C_32
REMARK 12 A between atoms: C_32 and O_33
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 9.261 1.777 23.754 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 10.425 2.254 23.138 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 10.875 3.514 23.466 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 10.084 4.417 24.159 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 10.530 5.716 24.438 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 11.803 6.114 24.063 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 12.612 5.201 23.385 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 8.768 3.985 24.594 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 7.998 4.859 24.978 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 12.154 3.911 23.072 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 8.441 2.528 24.532 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 7.713 0.020 22.788 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 8.941 0.362 23.400 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 9.820 -0.678 23.725 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.436 -2.004 23.554 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 8.188 -2.331 23.036 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 7.332 -1.323 22.612 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 10.297 -2.990 23.941 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 9.974 -3.279 24.818 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 7.850 -3.655 22.983 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 7.539 -3.860 22.084 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 9.766 6.651 25.089 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 9.496 6.281 25.953 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 13.877 5.549 23.014 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 14.048 5.209 22.118 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.330 1.996 25.209 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 7.554 1.444 26.525 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 7.141 0.073 26.614 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 5.857 -0.307 27.121 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.055 0.751 27.896 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 5.399 2.168 27.455 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 6.915 2.372 27.561 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 5.386 0.632 29.300 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 4.517 0.572 29.756 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 4.707 3.099 28.298 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 4.061 2.579 28.813 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 7.429 2.128 28.877 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 7.316 1.173 29.067 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 5.068 -0.911 25.962 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 4.999 0.004 24.880 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 5.803 0.556 24.935 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL