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docked_10813969.pdbqt
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docked_10813969.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.3 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 7.679 -1.756 23.294 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.156 -0.702 22.559 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.608 0.568 22.807 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 8.774 0.807 23.520 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 9.299 2.101 23.591 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 8.608 3.171 23.028 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 7.391 2.932 22.395 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 9.409 -0.328 24.196 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 10.533 -0.189 24.674 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 6.892 1.637 22.266 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 8.647 -1.620 24.233 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 7.771 -4.137 22.433 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 7.029 -3.058 22.960 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 5.636 -3.213 23.072 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 5.047 -4.440 22.791 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 5.818 -5.529 22.405 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 7.176 -5.377 22.177 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 3.695 -4.578 22.922 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 3.571 -4.980 23.805 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 5.201 -6.740 22.278 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 5.885 -7.423 22.399 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 10.497 2.388 24.188 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 10.981 1.542 24.321 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 6.655 3.951 21.872 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 7.248 4.691 21.659 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.962 -2.642 25.118 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 8.030 -2.918 26.182 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 6.789 -2.213 26.040 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 5.934 -2.387 27.182 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.595 -3.873 27.428 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 6.867 -4.731 27.417 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 7.697 -4.427 26.165 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 4.869 -3.999 28.661 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 4.429 -3.149 28.848 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 6.522 -6.120 27.457 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 7.275 -6.565 27.895 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 8.855 -5.271 26.168 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 9.458 -4.891 25.500 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 4.640 -1.581 26.970 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 4.559 -1.002 25.671 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 4.267 -1.710 25.054 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 2.680 7.554
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 6.657 -1.202 26.989 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 5.507 -1.917 27.288 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 5.508 -3.278 27.115 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.685 -3.998 26.967 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 6.657 -5.396 26.982 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.442 -6.073 27.052 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 4.261 -5.339 27.106 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 7.929 -3.247 26.782 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 9.003 -3.843 26.836 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 4.284 -3.946 27.154 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.815 -1.767 26.565 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.685 1.018 26.250 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 6.469 0.270 27.154 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 7.149 0.970 28.166 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 6.939 2.334 28.332 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 6.055 3.024 27.512 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 5.458 2.385 26.437 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 7.594 2.995 29.331 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 8.504 3.118 28.993 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 5.787 4.328 27.810 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 5.303 4.334 28.656 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 7.788 -6.165 26.946 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 7.517 -7.109 26.988 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 3.046 -5.954 27.125 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 2.522 -5.594 27.860 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.852 -1.010 26.039 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 8.709 -0.524 24.690 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 8.958 0.885 24.571 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 8.668 1.375 23.251 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 9.514 0.664 22.173 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 9.444 -0.858 22.342 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 9.744 -1.242 23.796 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 9.076 1.084 20.871 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 8.761 0.300 20.384 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 10.376 -1.494 21.460 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 10.379 -0.951 20.646 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 9.708 -2.669 23.909 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 10.188 -2.879 24.734 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 8.930 2.892 23.209 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 10.172 3.218 22.594 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 10.869 3.135 23.282 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: -6.9 2.277 7.113
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 5.962 -1.283 25.493 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 5.156 -2.220 24.863 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 5.747 -3.278 24.222 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 7.071 -3.626 24.445 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 7.581 -4.818 23.919 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 6.792 -5.615 23.094 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 5.493 -5.207 22.801 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 7.900 -2.703 25.224 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 9.014 -3.065 25.597 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 4.958 -4.053 23.371 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.314 -1.361 25.551 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 4.537 -0.270 27.327 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 5.173 -0.155 26.073 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 4.962 1.024 25.337 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 4.256 2.080 25.901 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 3.756 1.993 27.194 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 3.850 0.805 27.899 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 4.076 3.225 25.179 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 3.718 3.870 25.822 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 3.193 3.110 27.741 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 2.232 3.046 27.597 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 8.844 -5.271 24.188 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 9.246 -5.573 23.343 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 4.701 -5.927 21.959 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 4.959 -6.863 22.006 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.095 -0.289 25.964 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 8.864 0.404 24.962 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 8.801 -0.222 23.671 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 9.689 0.398 22.726 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 9.367 1.896 22.529 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 9.241 2.607 23.882 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 8.292 1.830 24.801 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 10.373 2.493 21.697 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 9.944 3.145 21.113 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 8.761 3.943 23.691 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 8.823 4.373 24.568 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 8.168 2.541 26.038 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 7.306 2.999 25.992 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 9.587 -0.341 21.380 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 10.187 -1.633 21.415 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 10.859 -1.662 20.698 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: -6.9 2.156 4.479
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 6.427 -1.366 25.317 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 6.523 -0.180 24.603 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.537 -0.035 23.692 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 8.265 -1.120 23.224 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 9.159 -0.957 22.162 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 9.394 0.308 21.629 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 8.726 1.404 22.169 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 8.073 -2.412 23.888 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 8.555 -3.423 23.383 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.787 1.241 23.187 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.258 -2.424 25.148 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 4.054 -1.887 26.038 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 5.322 -1.336 26.321 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 5.487 -0.668 27.547 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 4.464 -0.676 28.488 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 3.272 -1.345 28.239 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 3.038 -1.914 26.998 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 4.647 -0.038 29.681 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 5.451 0.505 29.552 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 2.361 -1.434 29.252 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 2.496 -2.298 29.681 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 9.829 -2.001 21.584 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 10.745 -2.011 21.942 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 8.959 2.667 21.716 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 9.916 2.840 21.745 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.291 -3.483 26.044 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 6.177 -4.397 26.042 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 5.945 -4.998 24.760 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 4.745 -5.790 24.743 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 4.792 -6.929 25.785 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 5.211 -6.393 27.160 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 6.482 -5.546 27.031 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 3.516 -7.588 25.828 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 3.220 -7.747 24.913 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 5.432 -7.481 28.065 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 5.158 -8.285 27.580 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 6.865 -5.094 28.334 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 6.312 -5.600 28.960 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 4.548 -6.376 23.334 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 3.208 -6.796 23.095 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 2.912 -7.294 23.889 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: -6.7 2.698 7.158
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 7.019 -1.041 24.768 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.622 -2.236 25.131 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 6.950 -3.092 25.964 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.587 -2.972 26.197 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 4.906 -3.971 26.899 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.603 -5.044 27.448 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 6.985 -5.105 27.287 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 4.911 -1.770 25.701 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 3.683 -1.720 25.724 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.662 -4.146 26.536 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 5.774 -0.670 25.157 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 7.585 0.116 22.586 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 7.909 -0.189 23.925 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 9.149 0.257 24.417 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.954 1.078 23.636 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 9.548 1.477 22.369 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 8.387 0.963 21.814 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 11.147 1.517 24.136 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 11.820 1.154 23.526 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 10.315 2.393 21.707 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 10.520 3.103 22.341 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 3.548 -3.966 27.072 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 3.130 -3.796 26.199 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 7.717 -6.108 27.847 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 7.131 -6.657 28.396 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 5.306 0.626 24.987 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 5.559 1.573 26.043 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 6.094 0.965 27.228 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 6.199 1.900 28.315 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 7.108 3.096 27.960 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 6.711 3.699 26.606 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 6.606 2.595 25.548 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 7.056 4.065 29.019 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 6.759 4.916 28.645 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 7.674 4.680 26.204 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 8.509 4.425 26.645 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 6.273 3.196 24.291 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 5.764 2.519 23.804 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 6.751 1.171 29.554 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 8.159 1.329 29.703 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 8.421 0.850 30.520 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: -6.7 2.843 7.227
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 7.142 -1.176 24.639 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.760 -2.354 25.028 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.084 -3.218 25.851 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.714 -3.124 26.048 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.036 -4.131 26.742 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.741 -5.184 27.318 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 7.127 -5.218 27.193 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 5.026 -1.941 25.525 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 3.797 -1.916 25.517 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.804 -4.252 26.450 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 5.880 -0.828 24.992 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 8.167 -0.508 22.420 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 8.035 -0.312 23.811 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 8.848 0.664 24.415 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.650 1.485 23.631 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 9.658 1.362 22.248 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 8.956 0.337 21.634 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 10.419 2.440 24.232 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 9.833 2.845 24.904 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 10.358 2.285 21.525 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 11.198 1.866 21.264 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 3.675 -4.153 26.881 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 3.371 -3.233 27.052 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 7.866 -6.200 27.780 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 7.930 -6.954 27.169 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 5.390 0.457 24.799 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 5.473 1.379 25.903 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 6.273 2.534 25.613 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 6.463 3.365 26.771 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.121 3.866 27.347 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 4.136 2.703 27.523 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 4.050 1.885 26.230 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 5.362 4.560 28.581 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 5.349 5.519 28.404 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 2.842 3.205 27.878 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 2.553 3.747 27.116 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 3.095 0.834 26.416 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 3.583 0.112 26.859 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 7.350 4.564 26.390 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 7.852 5.260 27.527 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 8.516 5.908 27.203 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: -6.7 2.091 5.901
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 5.833 -2.640 25.692 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 4.612 -2.872 26.308 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 4.309 -2.189 27.457 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.014 -1.060 27.849 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 4.558 -0.286 28.921 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 3.450 -0.692 29.659 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 2.805 -1.877 29.314 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 6.241 -0.730 27.118 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 6.782 0.355 27.314 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 3.216 -2.622 28.209 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 6.749 -1.743 26.135 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 6.686 -4.768 24.612 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 6.044 -3.516 24.502 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 5.692 -3.071 23.215 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 5.861 -3.908 22.118 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 6.370 -5.192 22.273 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 6.830 -5.615 23.509 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 5.497 -3.468 20.878 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 6.219 -3.764 20.287 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 6.383 -6.014 21.183 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 7.291 -6.007 20.831 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 5.146 0.893 29.292 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 4.949 1.046 30.244 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 1.748 -2.343 30.035 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 1.890 -3.285 30.231 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.049 -1.719 25.649 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 8.315 -0.911 24.486 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 8.772 0.410 24.811 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 8.889 1.244 23.646 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 9.875 0.656 22.614 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 9.561 -0.821 22.341 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 9.434 -1.586 23.663 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 9.837 1.446 21.415 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 10.443 2.203 21.524 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 10.591 -1.400 21.531 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 11.404 -0.897 21.740 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 9.180 -2.965 23.371 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 8.429 -2.967 22.747 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 9.354 2.647 24.076 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 9.262 3.603 23.024 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 8.956 3.125 22.221 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: -6.6 3.307 7.738
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 7.584 4.701 24.330 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 6.677 5.574 23.749 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 5.399 5.140 23.508 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 4.888 3.994 24.102 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 3.529 3.689 23.980 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 2.700 4.479 23.187 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 3.244 5.573 22.521 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 5.817 3.128 24.832 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 5.370 2.215 25.522 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 4.584 5.920 22.687 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.281 3.436 24.715 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 9.250 6.243 25.456 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 8.947 5.297 24.453 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 9.945 5.004 23.507 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 11.220 5.538 23.651 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 11.532 6.359 24.727 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 10.541 6.757 25.610 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 12.183 5.228 22.734 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 13.029 5.363 23.206 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 12.832 6.740 24.890 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 13.024 7.402 24.202 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 2.941 2.635 24.625 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 2.738 2.916 25.546 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 2.486 6.346 21.695 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 2.487 7.259 22.029 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.263 2.516 25.054 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 8.105 1.163 24.583 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 8.852 0.893 23.387 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 8.566 -0.411 22.854 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 8.893 -1.531 23.865 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 8.273 -1.226 25.235 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 8.630 0.199 25.670 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 8.448 -2.791 23.339 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 8.688 -3.492 23.974 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 8.738 -2.171 26.205 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 9.710 -2.204 26.096 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 8.069 0.436 26.967 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 8.669 1.074 27.399 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 9.378 -0.616 21.563 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 10.425 -1.569 21.717 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 11.032 -1.227 22.411 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: -6.6 2.804 6.606
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 -0.983 24.425 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.110 -1.836 23.340 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.482 -3.041 23.520 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.705 -3.305 24.640 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.933 -4.469 24.698 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 6.007 -5.413 23.678 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 6.860 -5.180 22.603 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 6.744 -2.340 25.743 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 5.933 -2.446 26.660 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.587 -3.995 22.508 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.767 -1.246 25.665 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 10.367 0.408 24.482 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 9.022 0.248 24.083 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 8.399 1.328 23.434 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.137 2.455 23.091 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 10.495 2.531 23.374 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 11.110 1.532 24.111 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.520 3.487 22.444 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 9.223 4.155 22.316 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 11.193 3.599 22.890 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 10.959 4.367 23.442 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 5.067 -4.738 25.724 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 5.554 -5.251 26.407 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 7.006 -6.096 21.605 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 6.820 -5.666 20.753 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 8.140 -0.497 26.772 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 7.505 0.782 26.961 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 6.262 0.903 26.254 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 5.720 2.232 26.337 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.463 2.660 27.797 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 6.698 2.395 28.667 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 7.189 0.958 28.464 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 5.068 4.041 27.826 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 4.732 4.247 28.718 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 6.385 2.620 30.047 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 5.427 2.439 30.131 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 8.317 0.733 29.317 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 8.432 1.561 29.823 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 4.408 2.291 25.534 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 4.566 1.855 24.187 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 4.662 0.877 24.206 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL