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docked_101362013.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.0 0.000 0.000
REMARK Name =
REMARK 22 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_2 and O_67
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_11
REMARK 5 A between atoms: O_11 and C_12
REMARK 6 A between atoms: C_12 and C_13
REMARK 7 A between atoms: C_15 and O_64
REMARK 8 A between atoms: C_17 and O_63
REMARK 9 A between atoms: C_19 and O_62
REMARK 10 A between atoms: C_21 and O_24
REMARK 11 A between atoms: O_24 and C_25
REMARK 12 A between atoms: C_26 and C_54
REMARK 13 A between atoms: C_30 and O_37
REMARK 14 A between atoms: C_32 and O_36
REMARK 15 A between atoms: O_37 and C_38
REMARK 16 A between atoms: C_40 and O_53
REMARK 17 A between atoms: C_42 and O_52
REMARK 18 A between atoms: C_44 and O_51
REMARK 19 A between atoms: C_46 and C_49
REMARK 20 A between atoms: C_49 and O_50
REMARK 21 A between atoms: C_56 and O_61
REMARK 22 A between atoms: C_57 and O_60
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.585 0.122 26.150 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 6.918 -1.318 26.428 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 8.054 -1.763 26.315 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 5.806 -2.238 26.687 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 4.519 -1.779 26.439 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 3.437 -2.662 26.543 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 3.663 -4.019 26.803 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 4.947 -4.464 27.110 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 4.249 -0.501 26.010 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 6.014 -3.571 27.067 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 5.294 0.410 25.860 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 4.846 1.734 25.313 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 4.162 2.654 26.132 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 3.695 3.879 25.626 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 3.908 4.195 24.297 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 4.555 3.298 23.459 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 5.005 2.072 23.950 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 4.725 3.660 22.150 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 5.288 2.990 21.720 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 3.472 5.395 23.808 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 2.867 5.155 23.078 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 7.264 -4.028 27.380 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 7.393 -4.932 27.056 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 2.697 -4.993 26.769 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 2.109 -5.206 25.477 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 0.832 -5.847 25.563 0.00 0.00 -0.331 OA
ATOM 27 C UNL 1 0.831 -7.218 26.001 0.00 0.00 +0.179 C
ATOM 28 C UNL 1 1.819 -8.106 25.218 0.00 0.00 +0.177 C
ATOM 29 C UNL 1 3.208 -7.462 25.082 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 3.081 -6.013 24.589 0.00 0.00 +0.214 C
BRANCH 29 31
ATOM 31 O UNL 1 3.940 -7.577 26.301 0.00 0.00 -0.386 OA
ATOM 32 H UNL 1 4.564 -8.324 26.234 0.00 0.00 +0.210 HD
ENDBRANCH 29 31
BRANCH 30 33
ATOM 33 O UNL 1 2.623 -6.004 23.226 0.00 0.00 -0.383 OA
ATOM 34 H UNL 1 1.910 -5.330 23.170 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 28 35
ATOM 35 O UNL 1 1.273 -8.303 23.900 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 2.012 -8.552 23.312 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
BRANCH 27 37
ATOM 37 C UNL 1 0.983 -7.358 27.527 0.00 0.00 +0.190 C
BRANCH 37 38
ATOM 38 O UNL 1 1.522 -8.627 27.895 0.00 0.00 -0.392 OA
ATOM 39 H UNL 1 2.390 -8.724 27.467 0.00 0.00 +0.210 HD
ENDBRANCH 37 38
ENDBRANCH 27 37
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 40
ATOM 40 O UNL 1 7.567 1.109 26.085 0.00 0.00 -0.453 OA
BRANCH 40 43
ATOM 41 C UNL 1 9.233 0.712 22.878 0.00 0.00 +0.179 C
ATOM 42 O UNL 1 8.874 0.440 24.241 0.00 0.00 -0.331 OA
ATOM 43 C UNL 1 8.053 1.474 24.790 0.00 0.00 +0.340 C
ATOM 44 C UNL 1 8.847 2.793 24.888 0.00 0.00 +0.214 C
ATOM 45 C UNL 1 9.339 3.143 23.471 0.00 0.00 +0.180 C
ATOM 46 C UNL 1 10.112 1.969 22.851 0.00 0.00 +0.177 C
BRANCH 46 47
ATOM 47 O UNL 1 10.492 2.333 21.518 0.00 0.00 -0.386 OA
ATOM 48 H UNL 1 9.736 2.097 20.949 0.00 0.00 +0.210 HD
ENDBRANCH 46 47
BRANCH 45 49
ATOM 49 O UNL 1 10.174 4.307 23.482 0.00 0.00 -0.386 OA
ATOM 50 H UNL 1 9.665 4.990 23.001 0.00 0.00 +0.210 HD
ENDBRANCH 45 49
BRANCH 44 51
ATOM 51 O UNL 1 8.020 3.844 25.428 0.00 0.00 -0.383 OA
ATOM 52 H UNL 1 7.861 4.491 24.721 0.00 0.00 +0.210 HD
ENDBRANCH 44 51
BRANCH 41 53
ATOM 53 C UNL 1 9.945 -0.512 22.282 0.00 0.00 +0.197 C
BRANCH 53 54
ATOM 54 O UNL 1 8.973 -1.454 21.828 0.00 0.00 -0.346 OA
BRANCH 54 57
ATOM 55 C UNL 1 8.427 -4.319 23.997 0.00 0.00 +0.197 C
ATOM 56 O UNL 1 9.022 -3.480 23.004 0.00 0.00 -0.346 OA
ATOM 57 C UNL 1 8.375 -2.210 22.886 0.00 0.00 +0.281 C
ATOM 58 C UNL 1 6.876 -2.359 22.540 0.00 0.00 +0.201 C
ATOM 59 C UNL 1 6.195 -3.383 23.452 0.00 0.00 +0.178 C
ATOM 60 C UNL 1 7.009 -4.676 23.562 0.00 0.00 +0.171 C
BRANCH 60 61
ATOM 61 O UNL 1 7.023 -5.346 22.299 0.00 0.00 -0.387 OA
ATOM 62 H UNL 1 7.263 -6.282 22.466 0.00 0.00 +0.210 HD
ENDBRANCH 60 61
BRANCH 59 63
ATOM 63 O UNL 1 4.860 -3.611 22.979 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 4.924 -3.965 22.072 0.00 0.00 +0.210 HD
ENDBRANCH 59 63
BRANCH 58 65
ATOM 65 O UNL 1 6.192 -1.100 22.696 0.00 0.00 -0.384 OA
ATOM 66 H UNL 1 6.080 -0.762 21.785 0.00 0.00 +0.210 HD
ENDBRANCH 58 65
ENDBRANCH 54 57
ENDBRANCH 53 54
ENDBRANCH 41 53
ENDBRANCH 40 43
ENDBRANCH 1 40
TORSDOF 22
ENDMDL
MODEL 2
REMARK VINA RESULT: -7.0 2.234 9.108
REMARK Name =
REMARK 22 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_2 and O_67
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_11
REMARK 5 A between atoms: O_11 and C_12
REMARK 6 A between atoms: C_12 and C_13
REMARK 7 A between atoms: C_15 and O_64
REMARK 8 A between atoms: C_17 and O_63
REMARK 9 A between atoms: C_19 and O_62
REMARK 10 A between atoms: C_21 and O_24
REMARK 11 A between atoms: O_24 and C_25
REMARK 12 A between atoms: C_26 and C_54
REMARK 13 A between atoms: C_30 and O_37
REMARK 14 A between atoms: C_32 and O_36
REMARK 15 A between atoms: O_37 and C_38
REMARK 16 A between atoms: C_40 and O_53
REMARK 17 A between atoms: C_42 and O_52
REMARK 18 A between atoms: C_44 and O_51
REMARK 19 A between atoms: C_46 and C_49
REMARK 20 A between atoms: C_49 and O_50
REMARK 21 A between atoms: C_56 and O_61
REMARK 22 A between atoms: C_57 and O_60
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 3.962 -2.104 27.102 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 4.141 -0.804 27.837 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 3.559 -0.558 28.887 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 4.916 0.253 27.179 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.242 0.073 25.841 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 5.863 1.111 25.135 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 6.068 2.352 25.750 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 5.797 2.509 27.108 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 4.909 -1.057 25.134 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 5.236 1.455 27.824 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 4.261 -2.109 25.782 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 3.900 -3.236 24.858 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 2.676 -3.917 25.002 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 2.340 -5.003 24.176 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 3.226 -5.417 23.198 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 4.451 -4.783 23.050 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 4.798 -3.716 23.879 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 5.293 -5.246 22.074 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 6.028 -5.718 22.506 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 2.892 -6.461 22.380 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 2.930 -7.246 22.961 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 4.985 1.629 29.157 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 5.502 1.007 29.690 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 6.520 3.478 25.109 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 7.759 3.308 24.404 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 8.846 3.975 25.054 0.00 0.00 -0.331 OA
ATOM 27 C UNL 1 8.815 5.414 25.041 0.00 0.00 +0.179 C
ATOM 28 C UNL 1 8.596 6.004 23.633 0.00 0.00 +0.177 C
ATOM 29 C UNL 1 7.445 5.317 22.881 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 7.599 3.790 22.945 0.00 0.00 +0.214 C
BRANCH 29 31
ATOM 31 O UNL 1 6.182 5.774 23.361 0.00 0.00 -0.386 OA
ATOM 32 H UNL 1 5.895 6.544 22.835 0.00 0.00 +0.210 HD
ENDBRANCH 29 31
BRANCH 30 33
ATOM 33 O UNL 1 8.736 3.384 22.167 0.00 0.00 -0.383 OA
ATOM 34 H UNL 1 8.457 2.603 21.640 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 28 35
ATOM 35 O UNL 1 9.813 5.811 22.888 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 10.308 5.088 23.319 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
BRANCH 27 37
ATOM 37 C UNL 1 7.854 6.000 26.091 0.00 0.00 +0.190 C
BRANCH 37 38
ATOM 38 O UNL 1 7.890 5.269 27.315 0.00 0.00 -0.392 OA
ATOM 39 H UNL 1 6.976 5.049 27.565 0.00 0.00 +0.210 HD
ENDBRANCH 37 38
ENDBRANCH 27 37
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 40
ATOM 40 O UNL 1 3.414 -3.230 27.714 0.00 0.00 -0.453 OA
BRANCH 40 43
ATOM 41 C UNL 1 6.338 -5.328 28.234 0.00 0.00 +0.179 C
ATOM 42 O UNL 1 5.336 -4.580 27.527 0.00 0.00 -0.331 OA
ATOM 43 C UNL 1 4.308 -4.109 28.401 0.00 0.00 +0.340 C
ATOM 44 C UNL 1 3.517 -5.298 28.985 0.00 0.00 +0.214 C
ATOM 45 C UNL 1 4.521 -6.207 29.719 0.00 0.00 +0.180 C
ATOM 46 C UNL 1 5.685 -6.598 28.795 0.00 0.00 +0.177 C
BRANCH 46 47
ATOM 47 O UNL 1 6.611 -7.393 29.548 0.00 0.00 -0.386 OA
ATOM 48 H UNL 1 7.087 -7.941 28.896 0.00 0.00 +0.210 HD
ENDBRANCH 46 47
BRANCH 45 49
ATOM 49 O UNL 1 3.888 -7.393 30.211 0.00 0.00 -0.386 OA
ATOM 50 H UNL 1 2.956 -7.324 29.922 0.00 0.00 +0.210 HD
ENDBRANCH 45 49
BRANCH 44 51
ATOM 51 O UNL 1 2.486 -4.830 29.880 0.00 0.00 -0.383 OA
ATOM 52 H UNL 1 2.787 -3.991 30.267 0.00 0.00 +0.210 HD
ENDBRANCH 44 51
BRANCH 41 53
ATOM 53 C UNL 1 7.507 -5.640 27.289 0.00 0.00 +0.197 C
BRANCH 53 54
ATOM 54 O UNL 1 7.383 -4.855 26.104 0.00 0.00 -0.346 OA
BRANCH 54 57
ATOM 55 C UNL 1 8.525 -1.404 26.092 0.00 0.00 +0.197 C
ATOM 56 O UNL 1 7.654 -2.530 26.223 0.00 0.00 -0.346 OA
ATOM 57 C UNL 1 8.324 -3.779 26.031 0.00 0.00 +0.281 C
ATOM 58 C UNL 1 8.997 -3.863 24.642 0.00 0.00 +0.201 C
ATOM 59 C UNL 1 9.815 -2.603 24.345 0.00 0.00 +0.178 C
ATOM 60 C UNL 1 9.026 -1.327 24.653 0.00 0.00 +0.171 C
BRANCH 60 61
ATOM 61 O UNL 1 7.929 -1.207 23.743 0.00 0.00 -0.387 OA
ATOM 62 H UNL 1 7.107 -1.374 24.251 0.00 0.00 +0.210 HD
ENDBRANCH 60 61
BRANCH 59 63
ATOM 63 O UNL 1 10.270 -2.655 22.985 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 11.125 -3.129 22.978 0.00 0.00 +0.210 HD
ENDBRANCH 59 63
BRANCH 58 65
ATOM 65 O UNL 1 9.886 -4.996 24.576 0.00 0.00 -0.384 OA
ATOM 66 H UNL 1 9.328 -5.764 24.812 0.00 0.00 +0.210 HD
ENDBRANCH 58 65
ENDBRANCH 54 57
ENDBRANCH 53 54
ENDBRANCH 41 53
ENDBRANCH 40 43
ENDBRANCH 1 40
TORSDOF 22
ENDMDL
MODEL 3
REMARK VINA RESULT: -6.7 1.977 8.691
REMARK Name =
REMARK 22 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_2 and O_67
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_11
REMARK 5 A between atoms: O_11 and C_12
REMARK 6 A between atoms: C_12 and C_13
REMARK 7 A between atoms: C_15 and O_64
REMARK 8 A between atoms: C_17 and O_63
REMARK 9 A between atoms: C_19 and O_62
REMARK 10 A between atoms: C_21 and O_24
REMARK 11 A between atoms: O_24 and C_25
REMARK 12 A between atoms: C_26 and C_54
REMARK 13 A between atoms: C_30 and O_37
REMARK 14 A between atoms: C_32 and O_36
REMARK 15 A between atoms: O_37 and C_38
REMARK 16 A between atoms: C_40 and O_53
REMARK 17 A between atoms: C_42 and O_52
REMARK 18 A between atoms: C_44 and O_51
REMARK 19 A between atoms: C_46 and C_49
REMARK 20 A between atoms: C_49 and O_50
REMARK 21 A between atoms: C_56 and O_61
REMARK 22 A between atoms: C_57 and O_60
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.363 -3.693 27.024 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 7.533 -2.800 26.714 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 8.683 -3.219 26.664 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 7.288 -1.357 26.629 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 6.052 -0.888 27.058 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 5.821 0.492 27.122 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 6.859 1.390 26.845 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 8.076 0.918 26.358 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 5.052 -1.715 27.510 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 8.283 -0.453 26.236 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 5.243 -3.096 27.497 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 4.091 -3.855 28.090 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 4.192 -4.421 29.376 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 3.142 -5.172 29.930 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 1.981 -5.364 29.202 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 1.863 -4.842 27.922 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 2.909 -4.110 27.359 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 0.697 -5.076 27.245 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 0.607 -4.398 26.550 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 0.950 -6.078 29.747 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 0.558 -5.473 30.407 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 9.482 -0.893 25.748 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 9.744 -1.725 26.171 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 6.788 2.748 27.030 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 5.748 3.399 26.284 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 6.164 3.736 24.957 0.00 0.00 -0.331 OA
ATOM 27 C UNL 1 7.159 4.769 24.839 0.00 0.00 +0.179 C
ATOM 28 C UNL 1 6.801 6.048 25.623 0.00 0.00 +0.177 C
ATOM 29 C UNL 1 6.335 5.747 27.056 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 5.262 4.648 27.051 0.00 0.00 +0.214 C
BRANCH 29 31
ATOM 31 O UNL 1 7.447 5.442 27.896 0.00 0.00 -0.386 OA
ATOM 32 H UNL 1 7.170 5.495 28.830 0.00 0.00 +0.210 HD
ENDBRANCH 29 31
BRANCH 30 33
ATOM 33 O UNL 1 4.055 5.152 26.454 0.00 0.00 -0.383 OA
ATOM 34 H UNL 1 4.082 6.130 26.540 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 28 35
ATOM 35 O UNL 1 5.729 6.703 24.918 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 5.116 7.061 25.588 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
BRANCH 27 37
ATOM 37 C UNL 1 8.583 4.265 25.136 0.00 0.00 +0.190 C
BRANCH 37 38
ATOM 38 O UNL 1 9.133 3.543 24.036 0.00 0.00 -0.392 OA
ATOM 39 H UNL 1 9.657 2.803 24.389 0.00 0.00 +0.210 HD
ENDBRANCH 37 38
ENDBRANCH 27 37
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 40
ATOM 40 O UNL 1 6.448 -5.081 26.935 0.00 0.00 -0.453 OA
BRANCH 40 43
ATOM 41 C UNL 1 6.787 -5.309 23.322 0.00 0.00 +0.179 C
ATOM 42 O UNL 1 6.690 -4.705 24.621 0.00 0.00 -0.331 OA
ATOM 43 C UNL 1 6.375 -5.666 25.631 0.00 0.00 +0.340 C
ATOM 44 C UNL 1 4.962 -6.241 25.401 0.00 0.00 +0.214 C
ATOM 45 C UNL 1 4.940 -6.862 23.992 0.00 0.00 +0.180 C
ATOM 46 C UNL 1 5.403 -5.848 22.936 0.00 0.00 +0.177 C
BRANCH 46 47
ATOM 47 O UNL 1 5.416 -6.499 21.659 0.00 0.00 -0.386 OA
ATOM 48 H UNL 1 5.007 -5.872 21.033 0.00 0.00 +0.210 HD
ENDBRANCH 46 47
BRANCH 45 49
ATOM 49 O UNL 1 3.632 -7.336 23.651 0.00 0.00 -0.386 OA
ATOM 50 H UNL 1 3.414 -6.896 22.805 0.00 0.00 +0.210 HD
ENDBRANCH 45 49
BRANCH 44 51
ATOM 51 O UNL 1 4.643 -7.222 26.410 0.00 0.00 -0.383 OA
ATOM 52 H UNL 1 5.480 -7.578 26.753 0.00 0.00 +0.210 HD
ENDBRANCH 44 51
BRANCH 41 53
ATOM 53 C UNL 1 7.314 -4.276 22.315 0.00 0.00 +0.197 C
BRANCH 53 54
ATOM 54 O UNL 1 7.926 -3.195 23.019 0.00 0.00 -0.346 OA
BRANCH 54 57
ATOM 55 C UNL 1 9.630 -0.494 21.284 0.00 0.00 +0.197 C
ATOM 56 O UNL 1 9.430 -1.714 22.000 0.00 0.00 -0.346 OA
ATOM 57 C UNL 1 8.050 -2.003 22.237 0.00 0.00 +0.281 C
ATOM 58 C UNL 1 7.353 -0.872 23.027 0.00 0.00 +0.201 C
ATOM 59 C UNL 1 7.663 0.500 22.424 0.00 0.00 +0.178 C
ATOM 60 C UNL 1 9.160 0.673 22.147 0.00 0.00 +0.171 C
BRANCH 60 61
ATOM 61 O UNL 1 9.878 0.707 23.383 0.00 0.00 -0.387 OA
ATOM 62 H UNL 1 9.364 1.261 24.006 0.00 0.00 +0.210 HD
ENDBRANCH 60 61
BRANCH 59 63
ATOM 63 O UNL 1 7.142 1.518 23.291 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 6.208 1.298 23.475 0.00 0.00 +0.210 HD
ENDBRANCH 59 63
BRANCH 58 65
ATOM 65 O UNL 1 5.922 -1.050 23.014 0.00 0.00 -0.384 OA
ATOM 66 H UNL 1 5.612 -0.646 23.849 0.00 0.00 +0.210 HD
ENDBRANCH 58 65
ENDBRANCH 54 57
ENDBRANCH 53 54
ENDBRANCH 41 53
ENDBRANCH 40 43
ENDBRANCH 1 40
TORSDOF 22
ENDMDL
MODEL 4
REMARK VINA RESULT: -6.6 2.675 4.915
REMARK Name =
REMARK 22 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_2 and O_67
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_11
REMARK 5 A between atoms: O_11 and C_12
REMARK 6 A between atoms: C_12 and C_13
REMARK 7 A between atoms: C_15 and O_64
REMARK 8 A between atoms: C_17 and O_63
REMARK 9 A between atoms: C_19 and O_62
REMARK 10 A between atoms: C_21 and O_24
REMARK 11 A between atoms: O_24 and C_25
REMARK 12 A between atoms: C_26 and C_54
REMARK 13 A between atoms: C_30 and O_37
REMARK 14 A between atoms: C_32 and O_36
REMARK 15 A between atoms: O_37 and C_38
REMARK 16 A between atoms: C_40 and O_53
REMARK 17 A between atoms: C_42 and O_52
REMARK 18 A between atoms: C_44 and O_51
REMARK 19 A between atoms: C_46 and C_49
REMARK 20 A between atoms: C_49 and O_50
REMARK 21 A between atoms: C_56 and O_61
REMARK 22 A between atoms: C_57 and O_60
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.382 3.576 26.432 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 6.362 2.624 27.061 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 7.388 3.005 27.611 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 6.144 1.188 26.859 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.190 0.806 25.925 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 5.041 -0.548 25.601 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 5.912 -1.498 26.148 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 6.826 -1.122 27.129 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 4.424 1.708 25.225 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 6.930 0.218 27.495 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 4.555 3.071 25.486 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 3.708 3.926 24.589 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 2.323 4.050 24.815 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 1.507 4.810 23.960 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 2.068 5.451 22.870 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 3.424 5.325 22.606 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 4.238 4.558 23.441 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 3.921 5.971 21.506 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 3.385 6.771 21.356 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 1.279 6.206 22.048 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 1.343 5.766 21.178 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 7.829 0.564 28.466 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 8.184 -0.224 28.905 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 5.957 -2.820 25.781 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 7.281 -3.353 25.628 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 7.828 -3.080 24.334 0.00 0.00 -0.331 OA
ATOM 27 C UNL 1 7.219 -3.763 23.224 0.00 0.00 +0.179 C
ATOM 28 C UNL 1 7.100 -5.286 23.439 0.00 0.00 +0.177 C
ATOM 29 C UNL 1 6.528 -5.640 24.821 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 7.270 -4.869 25.922 0.00 0.00 +0.214 C
BRANCH 29 31
ATOM 31 O UNL 1 5.116 -5.440 24.850 0.00 0.00 -0.386 OA
ATOM 32 H UNL 1 4.868 -4.782 24.175 0.00 0.00 +0.210 HD
ENDBRANCH 29 31
BRANCH 30 33
ATOM 33 O UNL 1 8.617 -5.357 26.033 0.00 0.00 -0.383 OA
ATOM 34 H UNL 1 8.633 -6.247 25.616 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 28 35
ATOM 35 O UNL 1 8.423 -5.844 23.333 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 8.523 -6.498 24.051 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
BRANCH 27 37
ATOM 37 C UNL 1 5.895 -3.118 22.778 0.00 0.00 +0.190 C
BRANCH 37 38
ATOM 38 O UNL 1 5.009 -4.069 22.191 0.00 0.00 -0.392 OA
ATOM 39 H UNL 1 4.118 -3.917 22.551 0.00 0.00 +0.210 HD
ENDBRANCH 37 38
ENDBRANCH 27 37
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 40
ATOM 40 O UNL 1 5.387 4.940 26.721 0.00 0.00 -0.453 OA
BRANCH 40 43
ATOM 41 C UNL 1 8.148 5.874 24.549 0.00 0.00 +0.179 C
ATOM 42 O UNL 1 7.151 5.043 25.162 0.00 0.00 -0.331 OA
ATOM 43 C UNL 1 6.485 5.715 26.234 0.00 0.00 +0.340 C
ATOM 44 C UNL 1 7.473 5.993 27.386 0.00 0.00 +0.214 C
ATOM 45 C UNL 1 8.629 6.835 26.812 0.00 0.00 +0.180 C
ATOM 46 C UNL 1 9.248 6.152 25.583 0.00 0.00 +0.177 C
BRANCH 46 47
ATOM 47 O UNL 1 10.274 7.006 25.062 0.00 0.00 -0.386 OA
ATOM 48 H UNL 1 11.116 6.660 25.413 0.00 0.00 +0.210 HD
ENDBRANCH 46 47
BRANCH 45 49
ATOM 49 O UNL 1 9.648 7.058 27.793 0.00 0.00 -0.386 OA
ATOM 50 H UNL 1 9.291 6.681 28.622 0.00 0.00 +0.210 HD
ENDBRANCH 45 49
BRANCH 44 51
ATOM 51 O UNL 1 6.810 6.684 28.466 0.00 0.00 -0.383 OA
ATOM 52 H UNL 1 6.990 7.634 28.366 0.00 0.00 +0.210 HD
ENDBRANCH 44 51
BRANCH 41 53
ATOM 53 C UNL 1 8.691 5.180 23.291 0.00 0.00 +0.197 C
BRANCH 53 54
ATOM 54 O UNL 1 9.082 3.846 23.616 0.00 0.00 -0.346 OA
BRANCH 54 57
ATOM 55 C UNL 1 6.792 1.181 22.685 0.00 0.00 +0.197 C
ATOM 56 O UNL 1 7.389 2.234 23.445 0.00 0.00 -0.346 OA
ATOM 57 C UNL 1 8.488 2.855 22.772 0.00 0.00 +0.281 C
ATOM 58 C UNL 1 9.597 1.838 22.422 0.00 0.00 +0.201 C
ATOM 59 C UNL 1 9.015 0.588 21.756 0.00 0.00 +0.178 C
ATOM 60 C UNL 1 7.802 0.050 22.522 0.00 0.00 +0.171 C
BRANCH 60 61
ATOM 61 O UNL 1 8.217 -0.443 23.799 0.00 0.00 -0.387 OA
ATOM 62 H UNL 1 9.027 -0.977 23.658 0.00 0.00 +0.210 HD
ENDBRANCH 60 61
BRANCH 59 63
ATOM 63 O UNL 1 10.055 -0.390 21.613 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 10.203 -0.526 20.658 0.00 0.00 +0.210 HD
ENDBRANCH 59 63
BRANCH 58 65
ATOM 65 O UNL 1 10.552 2.421 21.513 0.00 0.00 -0.384 OA
ATOM 66 H UNL 1 11.394 1.960 21.706 0.00 0.00 +0.210 HD
ENDBRANCH 58 65
ENDBRANCH 54 57
ENDBRANCH 53 54
ENDBRANCH 41 53
ENDBRANCH 40 43
ENDBRANCH 1 40
TORSDOF 22
ENDMDL
MODEL 5
REMARK VINA RESULT: -6.6 1.605 2.481
REMARK Name =
REMARK 22 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_2 and O_67
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_11
REMARK 5 A between atoms: O_11 and C_12
REMARK 6 A between atoms: C_12 and C_13
REMARK 7 A between atoms: C_15 and O_64
REMARK 8 A between atoms: C_17 and O_63
REMARK 9 A between atoms: C_19 and O_62
REMARK 10 A between atoms: C_21 and O_24
REMARK 11 A between atoms: O_24 and C_25
REMARK 12 A between atoms: C_26 and C_54
REMARK 13 A between atoms: C_30 and O_37
REMARK 14 A between atoms: C_32 and O_36
REMARK 15 A between atoms: O_37 and C_38
REMARK 16 A between atoms: C_40 and O_53
REMARK 17 A between atoms: C_42 and O_52
REMARK 18 A between atoms: C_44 and O_51
REMARK 19 A between atoms: C_46 and C_49
REMARK 20 A between atoms: C_49 and O_50
REMARK 21 A between atoms: C_56 and O_61
REMARK 22 A between atoms: C_57 and O_60
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.778 1.412 26.105 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 7.550 0.126 26.206 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 8.771 0.099 26.304 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 6.815 -1.130 26.019 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.513 -1.048 25.542 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 4.819 -2.221 25.222 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 5.467 -3.460 25.293 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 6.751 -3.544 25.828 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 4.882 0.146 25.285 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 7.418 -2.381 26.205 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 5.541 1.345 25.558 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 4.751 2.555 25.152 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 3.974 3.254 26.097 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 3.193 4.362 25.727 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 3.180 4.780 24.409 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 3.913 4.095 23.450 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 4.678 2.983 23.808 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 3.852 4.546 22.160 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 3.384 3.878 21.626 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 2.436 5.869 24.051 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 1.608 5.491 23.693 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 8.673 -2.488 26.735 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 8.674 -3.074 27.506 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 4.937 -4.647 24.854 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 3.515 -4.763 25.017 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 3.156 -5.226 26.322 0.00 0.00 -0.331 OA
ATOM 27 C UNL 1 3.495 -6.589 26.635 0.00 0.00 +0.179 C
ATOM 28 C UNL 1 3.018 -7.593 25.566 0.00 0.00 +0.177 C
ATOM 29 C UNL 1 3.366 -7.142 24.139 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 2.939 -5.683 23.918 0.00 0.00 +0.214 C
BRANCH 29 31
ATOM 31 O UNL 1 4.746 -7.370 23.859 0.00 0.00 -0.386 OA
ATOM 32 H UNL 1 4.891 -8.321 23.700 0.00 0.00 +0.210 HD
ENDBRANCH 29 31
BRANCH 30 33
ATOM 33 O UNL 1 1.504 -5.595 23.908 0.00 0.00 -0.383 OA
ATOM 34 H UNL 1 1.166 -6.484 23.661 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 28 35
ATOM 35 O UNL 1 1.586 -7.699 25.678 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 1.260 -6.860 26.059 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
BRANCH 27 37
ATOM 37 C UNL 1 4.979 -6.767 27.002 0.00 0.00 +0.190 C
BRANCH 37 38
ATOM 38 O UNL 1 5.145 -7.517 28.203 0.00 0.00 -0.392 OA
ATOM 39 H UNL 1 5.233 -8.456 27.966 0.00 0.00 +0.210 HD
ENDBRANCH 37 38
ENDBRANCH 27 37
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 40
ATOM 40 O UNL 1 7.337 2.640 26.456 0.00 0.00 -0.453 OA
BRANCH 40 43
ATOM 41 C UNL 1 9.451 3.688 23.690 0.00 0.00 +0.179 C
ATOM 42 O UNL 1 9.040 2.964 24.860 0.00 0.00 -0.331 OA
ATOM 43 C UNL 1 7.817 3.473 25.398 0.00 0.00 +0.340 C
ATOM 44 C UNL 1 8.020 4.910 25.923 0.00 0.00 +0.214 C
ATOM 45 C UNL 1 8.529 5.764 24.747 0.00 0.00 +0.180 C
ATOM 46 C UNL 1 9.773 5.131 24.104 0.00 0.00 +0.177 C
BRANCH 46 47
ATOM 47 O UNL 1 10.163 5.938 22.985 0.00 0.00 -0.386 OA
ATOM 48 H UNL 1 11.054 6.275 23.195 0.00 0.00 +0.210 HD
ENDBRANCH 46 47
BRANCH 45 49
ATOM 49 O UNL 1 8.841 7.097 25.167 0.00 0.00 -0.386 OA
ATOM 50 H UNL 1 9.079 7.574 24.347 0.00 0.00 +0.210 HD
ENDBRANCH 45 49
BRANCH 44 51
ATOM 51 O UNL 1 6.786 5.434 26.454 0.00 0.00 -0.383 OA
ATOM 52 H UNL 1 6.759 5.228 27.403 0.00 0.00 +0.210 HD
ENDBRANCH 44 51
BRANCH 41 53
ATOM 53 C UNL 1 10.654 2.983 23.048 0.00 0.00 +0.197 C
BRANCH 53 54
ATOM 54 O UNL 1 10.193 1.912 22.224 0.00 0.00 -0.346 OA
BRANCH 54 57
ATOM 55 C UNL 1 10.193 -1.455 23.593 0.00 0.00 +0.197 C
ATOM 56 O UNL 1 10.652 -0.275 22.929 0.00 0.00 -0.346 OA
ATOM 57 C UNL 1 9.701 0.792 22.966 0.00 0.00 +0.281 C
ATOM 58 C UNL 1 8.355 0.385 22.326 0.00 0.00 +0.201 C
ATOM 59 C UNL 1 7.874 -0.968 22.857 0.00 0.00 +0.178 C
ATOM 60 C UNL 1 8.992 -2.015 22.837 0.00 0.00 +0.171 C
BRANCH 60 61
ATOM 61 O UNL 1 9.345 -2.320 21.485 0.00 0.00 -0.387 OA
ATOM 62 H UNL 1 10.292 -2.093 21.370 0.00 0.00 +0.210 HD
ENDBRANCH 60 61
BRANCH 59 63
ATOM 63 O UNL 1 6.721 -1.379 22.107 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 6.205 -1.988 22.670 0.00 0.00 +0.210 HD
ENDBRANCH 59 63
BRANCH 58 65
ATOM 65 O UNL 1 7.337 1.363 22.617 0.00 0.00 -0.384 OA
ATOM 66 H UNL 1 7.792 2.047 23.148 0.00 0.00 +0.210 HD
ENDBRANCH 58 65
ENDBRANCH 54 57
ENDBRANCH 53 54
ENDBRANCH 41 53
ENDBRANCH 40 43
ENDBRANCH 1 40
TORSDOF 22
ENDMDL
MODEL 6
REMARK VINA RESULT: -6.5 2.033 8.684
REMARK Name =
REMARK 22 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_2 and O_67
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_11
REMARK 5 A between atoms: O_11 and C_12
REMARK 6 A between atoms: C_12 and C_13
REMARK 7 A between atoms: C_15 and O_64
REMARK 8 A between atoms: C_17 and O_63
REMARK 9 A between atoms: C_19 and O_62
REMARK 10 A between atoms: C_21 and O_24
REMARK 11 A between atoms: O_24 and C_25
REMARK 12 A between atoms: C_26 and C_54
REMARK 13 A between atoms: C_30 and O_37
REMARK 14 A between atoms: C_32 and O_36
REMARK 15 A between atoms: O_37 and C_38
REMARK 16 A between atoms: C_40 and O_53
REMARK 17 A between atoms: C_42 and O_52
REMARK 18 A between atoms: C_44 and O_51
REMARK 19 A between atoms: C_46 and C_49
REMARK 20 A between atoms: C_49 and O_50
REMARK 21 A between atoms: C_56 and O_61
REMARK 22 A between atoms: C_57 and O_60
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 3.660 -2.075 27.880 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 4.316 -0.898 28.547 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 4.084 -0.588 29.710 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 5.134 -0.009 27.716 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.071 -0.178 26.338 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 5.729 0.730 25.499 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 6.366 1.852 26.044 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 6.479 1.985 27.426 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 4.318 -1.158 25.737 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 5.877 1.047 28.260 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 3.618 -2.070 26.527 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 2.785 -3.026 25.723 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 1.425 -3.224 26.028 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 0.641 -4.148 25.316 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 1.212 -4.883 24.292 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 2.557 -4.730 23.987 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 3.345 -3.827 24.702 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 3.069 -5.493 22.973 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 3.855 -5.039 22.617 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 0.447 -5.768 23.585 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 -0.454 -5.388 23.616 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 6.008 1.193 29.613 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 5.150 1.102 30.055 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 6.900 2.881 25.310 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 8.335 2.917 25.287 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 8.836 4.106 24.668 0.00 0.00 -0.331 OA
ATOM 27 C UNL 1 8.620 4.232 23.251 0.00 0.00 +0.179 C
ATOM 28 C UNL 1 9.072 2.990 22.456 0.00 0.00 +0.177 C
ATOM 29 C UNL 1 8.572 1.678 23.082 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 8.877 1.652 24.587 0.00 0.00 +0.214 C
BRANCH 29 31
ATOM 31 O UNL 1 7.192 1.470 22.786 0.00 0.00 -0.386 OA
ATOM 32 H UNL 1 6.811 0.854 23.439 0.00 0.00 +0.210 HD
ENDBRANCH 29 31
BRANCH 30 33
ATOM 33 O UNL 1 10.296 1.547 24.792 0.00 0.00 -0.383 OA
ATOM 34 H UNL 1 10.427 1.082 25.647 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 28 35
ATOM 35 O UNL 1 10.512 2.977 22.452 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 10.795 2.064 22.256 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
BRANCH 27 37
ATOM 37 C UNL 1 7.189 4.677 22.901 0.00 0.00 +0.190 C
BRANCH 37 38
ATOM 38 O UNL 1 6.741 4.114 21.670 0.00 0.00 -0.392 OA
ATOM 39 H UNL 1 7.425 4.273 20.997 0.00 0.00 +0.210 HD
ENDBRANCH 37 38
ENDBRANCH 27 37
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 40
ATOM 40 O UNL 1 3.028 -3.081 28.609 0.00 0.00 -0.453 OA
BRANCH 40 43
ATOM 41 C UNL 1 5.754 -5.474 28.375 0.00 0.00 +0.179 C
ATOM 42 O UNL 1 4.895 -4.385 28.005 0.00 0.00 -0.331 OA
ATOM 43 C UNL 1 3.777 -4.266 28.889 0.00 0.00 +0.340 C
ATOM 44 C UNL 1 2.861 -5.500 28.761 0.00 0.00 +0.214 C
ATOM 45 C UNL 1 3.712 -6.744 29.078 0.00 0.00 +0.180 C
ATOM 46 C UNL 1 4.974 -6.785 28.203 0.00 0.00 +0.177 C
BRANCH 46 47
ATOM 47 O UNL 1 5.750 -7.928 28.583 0.00 0.00 -0.386 OA
ATOM 48 H UNL 1 5.524 -8.631 27.944 0.00 0.00 +0.210 HD
ENDBRANCH 46 47
BRANCH 45 49
ATOM 49 O UNL 1 2.964 -7.950 28.887 0.00 0.00 -0.386 OA
ATOM 50 H UNL 1 2.596 -7.881 27.984 0.00 0.00 +0.210 HD
ENDBRANCH 45 49
BRANCH 44 51
ATOM 51 O UNL 1 1.738 -5.392 29.661 0.00 0.00 -0.383 OA
ATOM 52 H UNL 1 1.843 -6.069 30.350 0.00 0.00 +0.210 HD
ENDBRANCH 44 51
BRANCH 41 53
ATOM 53 C UNL 1 7.028 -5.436 27.518 0.00 0.00 +0.197 C
BRANCH 53 54
ATOM 54 O UNL 1 7.151 -4.152 26.906 0.00 0.00 -0.346 OA
BRANCH 54 57
ATOM 55 C UNL 1 9.410 -2.911 24.344 0.00 0.00 +0.197 C
ATOM 56 O UNL 1 8.694 -2.991 25.578 0.00 0.00 -0.346 OA
ATOM 57 C UNL 1 7.894 -4.172 25.684 0.00 0.00 +0.281 C
ATOM 58 C UNL 1 6.867 -4.276 24.534 0.00 0.00 +0.201 C
ATOM 59 C UNL 1 7.526 -4.025 23.175 0.00 0.00 +0.178 C
ATOM 60 C UNL 1 8.413 -2.776 23.197 0.00 0.00 +0.171 C
BRANCH 60 61
ATOM 61 O UNL 1 7.602 -1.611 23.369 0.00 0.00 -0.387 OA
ATOM 62 H UNL 1 7.585 -1.404 24.327 0.00 0.00 +0.210 HD
ENDBRANCH 60 61
BRANCH 59 63
ATOM 63 O UNL 1 6.506 -3.959 22.169 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 5.878 -3.257 22.429 0.00 0.00 +0.210 HD
ENDBRANCH 59 63
BRANCH 58 65
ATOM 65 O UNL 1 6.270 -5.588 24.502 0.00 0.00 -0.384 OA
ATOM 66 H UNL 1 5.306 -5.425 24.515 0.00 0.00 +0.210 HD
ENDBRANCH 58 65
ENDBRANCH 54 57
ENDBRANCH 53 54
ENDBRANCH 41 53
ENDBRANCH 40 43
ENDBRANCH 1 40
TORSDOF 22
ENDMDL
MODEL 7
REMARK VINA RESULT: -6.4 2.173 3.899
REMARK Name =
REMARK 22 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_2 and O_67
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_11
REMARK 5 A between atoms: O_11 and C_12
REMARK 6 A between atoms: C_12 and C_13
REMARK 7 A between atoms: C_15 and O_64
REMARK 8 A between atoms: C_17 and O_63
REMARK 9 A between atoms: C_19 and O_62
REMARK 10 A between atoms: C_21 and O_24
REMARK 11 A between atoms: O_24 and C_25
REMARK 12 A between atoms: C_26 and C_54
REMARK 13 A between atoms: C_30 and O_37
REMARK 14 A between atoms: C_32 and O_36
REMARK 15 A between atoms: O_37 and C_38
REMARK 16 A between atoms: C_40 and O_53
REMARK 17 A between atoms: C_42 and O_52
REMARK 18 A between atoms: C_44 and O_51
REMARK 19 A between atoms: C_46 and C_49
REMARK 20 A between atoms: C_49 and O_50
REMARK 21 A between atoms: C_56 and O_61
REMARK 22 A between atoms: C_57 and O_60
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.656 2.748 26.137 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 6.733 1.806 26.597 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 7.865 2.187 26.873 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 6.448 0.368 26.556 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.300 -0.042 25.891 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 5.056 -1.409 25.710 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 6.009 -2.350 26.115 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 7.130 -1.941 26.835 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 4.413 0.837 25.317 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 7.340 -0.584 27.068 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 4.626 2.210 25.441 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 3.614 3.032 24.697 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 2.419 3.438 25.323 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 1.440 4.169 24.629 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 1.647 4.500 23.302 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 2.801 4.091 22.650 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 3.770 3.349 23.328 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 2.945 4.436 21.334 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 2.625 5.350 21.222 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 0.705 5.229 22.631 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 0.174 4.559 22.155 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 8.442 -0.206 27.784 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 9.042 0.325 27.239 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 5.945 -3.694 25.845 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 6.382 -4.541 26.918 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 6.574 -5.894 26.495 0.00 0.00 -0.331 OA
ATOM 27 C UNL 1 5.389 -6.630 26.142 0.00 0.00 +0.179 C
ATOM 28 C UNL 1 4.290 -6.563 27.222 0.00 0.00 +0.177 C
ATOM 29 C UNL 1 4.047 -5.131 27.725 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 5.379 -4.458 28.089 0.00 0.00 +0.214 C
BRANCH 29 31
ATOM 31 O UNL 1 3.282 -4.386 26.779 0.00 0.00 -0.386 OA
ATOM 32 H UNL 1 3.254 -4.870 25.933 0.00 0.00 +0.210 HD
ENDBRANCH 29 31
BRANCH 30 33
ATOM 33 O UNL 1 5.935 -5.084 29.257 0.00 0.00 -0.383 OA
ATOM 34 H UNL 1 5.560 -4.618 30.036 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 28 35
ATOM 35 O UNL 1 4.721 -7.373 28.332 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 5.651 -7.621 28.168 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
BRANCH 27 37
ATOM 37 C UNL 1 4.867 -6.286 24.736 0.00 0.00 +0.190 C
BRANCH 37 38
ATOM 38 O UNL 1 4.437 -7.447 24.027 0.00 0.00 -0.392 OA
ATOM 39 H UNL 1 4.940 -7.499 23.197 0.00 0.00 +0.210 HD
ENDBRANCH 37 38
ENDBRANCH 27 37
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 40
ATOM 40 O UNL 1 5.752 4.126 26.317 0.00 0.00 -0.453 OA
BRANCH 40 43
ATOM 41 C UNL 1 7.655 4.761 23.285 0.00 0.00 +0.179 C
ATOM 42 O UNL 1 7.008 4.013 24.326 0.00 0.00 -0.331 OA
ATOM 43 C UNL 1 6.537 4.863 25.375 0.00 0.00 +0.340 C
ATOM 44 C UNL 1 7.726 5.526 26.101 0.00 0.00 +0.214 C
ATOM 45 C UNL 1 8.532 6.309 25.047 0.00 0.00 +0.180 C
ATOM 46 C UNL 1 8.920 5.405 23.867 0.00 0.00 +0.177 C
BRANCH 46 47
ATOM 47 O UNL 1 9.615 6.201 22.898 0.00 0.00 -0.386 OA
ATOM 48 H UNL 1 9.139 7.052 22.859 0.00 0.00 +0.210 HD
ENDBRANCH 46 47
BRANCH 45 49
ATOM 49 O UNL 1 9.717 6.880 25.615 0.00 0.00 -0.386 OA
ATOM 50 H UNL 1 10.169 7.322 24.869 0.00 0.00 +0.210 HD
ENDBRANCH 45 49
BRANCH 44 51
ATOM 51 O UNL 1 7.257 6.396 27.152 0.00 0.00 -0.383 OA
ATOM 52 H UNL 1 7.636 7.277 27.000 0.00 0.00 +0.210 HD
ENDBRANCH 44 51
BRANCH 41 53
ATOM 53 C UNL 1 7.965 3.830 22.103 0.00 0.00 +0.197 C
BRANCH 53 54
ATOM 54 O UNL 1 7.681 2.480 22.474 0.00 0.00 -0.346 OA
BRANCH 54 57
ATOM 55 C UNL 1 9.676 -0.388 21.472 0.00 0.00 +0.197 C
ATOM 56 O UNL 1 8.597 0.548 21.514 0.00 0.00 -0.346 OA
ATOM 57 C UNL 1 8.827 1.624 22.428 0.00 0.00 +0.281 C
ATOM 58 C UNL 1 9.065 1.114 23.867 0.00 0.00 +0.201 C
ATOM 59 C UNL 1 10.088 -0.025 23.891 0.00 0.00 +0.178 C
ATOM 60 C UNL 1 9.785 -1.083 22.826 0.00 0.00 +0.171 C
BRANCH 60 61
ATOM 61 O UNL 1 8.564 -1.755 23.147 0.00 0.00 -0.387 OA
ATOM 62 H UNL 1 8.663 -2.129 24.048 0.00 0.00 +0.210 HD
ENDBRANCH 60 61
BRANCH 59 63
ATOM 63 O UNL 1 10.140 -0.575 25.215 0.00 0.00 -0.386 OA
ATOM 64 H UNL 1 9.924 -1.525 25.149 0.00 0.00 +0.210 HD
ENDBRANCH 59 63
BRANCH 58 65
ATOM 65 O UNL 1 9.562 2.175 24.707 0.00 0.00 -0.384 OA
ATOM 66 H UNL 1 8.795 2.442 25.252 0.00 0.00 +0.210 HD
ENDBRANCH 58 65
ENDBRANCH 54 57
ENDBRANCH 53 54
ENDBRANCH 41 53
ENDBRANCH 40 43
ENDBRANCH 1 40
TORSDOF 22