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docked_11072999.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.4 0.000 0.000
REMARK Name =
REMARK 26 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_64
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_16 and O_63
REMARK 8 A between atoms: C_18 and O_62
REMARK 9 A between atoms: C_22 and O_24
REMARK 10 A between atoms: O_24 and C_25
REMARK 11 A between atoms: C_26 and C_54
REMARK 12 A between atoms: C_30 and O_37
REMARK 13 A between atoms: C_32 and O_36
REMARK 14 A between atoms: O_37 and C_38
REMARK 15 A between atoms: C_40 and O_53
REMARK 16 A between atoms: C_42 and O_52
REMARK 17 A between atoms: C_44 and O_51
REMARK 18 A between atoms: C_46 and C_49
REMARK 19 A between atoms: C_49 and O_50
REMARK 20 A between atoms: C_56 and O_61
REMARK 21 A between atoms: C_57 and O_60
REMARK 22 A between atoms: O_66 and C_67
REMARK 23 A between atoms: C_67 and C_69
REMARK 24 A between atoms: C_70 and C_71
REMARK 25 A between atoms: C_73 and O_78
REMARK 26 A between atoms: C_74 and O_77
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 4.509 -1.317 27.625 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 3.553 -0.263 27.089 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 2.343 -0.464 27.102 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 4.140 0.956 26.515 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.441 0.837 26.070 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 6.099 1.919 25.476 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 5.456 3.150 25.311 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 4.131 3.274 25.728 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 6.111 -0.349 26.113 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 3.475 2.177 26.325 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 5.685 -1.399 26.936 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 6.689 -2.530 26.834 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 7.851 -2.295 26.042 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 8.825 -3.270 25.787 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 8.668 -4.517 26.336 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 7.570 -4.789 27.144 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 6.580 -3.812 27.393 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 7.511 -6.048 27.678 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 6.691 -6.474 27.378 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 9.609 -5.473 26.073 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 10.458 -4.989 26.039 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 2.175 2.317 26.723 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 2.118 2.907 27.492 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 6.190 4.091 24.645 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 6.749 5.206 25.362 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 6.675 6.417 24.627 0.00 0.00 -0.331 OA
ATOM 27 C UNL 1 7.686 6.712 23.658 0.00 0.00 +0.179 C
ATOM 28 C UNL 1 8.904 5.758 23.476 0.00 0.00 +0.177 C
ATOM 29 C UNL 1 9.031 4.609 24.488 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 8.207 4.876 25.748 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 8.797 5.924 26.532 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 8.592 6.787 26.120 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 8.724 3.366 23.849 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 9.367 3.199 23.138 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 10.090 6.576 23.631 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 9.943 7.395 23.120 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
BRANCH 27 37
ATOM 37 C UNL 1 6.935 6.969 22.344 0.00 0.00 +0.190 C
BRANCH 37 38
ATOM 38 O UNL 1 7.534 6.256 21.267 0.00 0.00 -0.392 OA
ATOM 39 H UNL 1 8.097 5.570 21.668 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 4.051 -2.221 28.596 0.00 0.00 -0.453 OA
BRANCH 40 42
ATOM 41 C UNL 1 3.048 -4.535 28.145 0.00 0.00 +0.221 C
ATOM 42 C UNL 1 2.883 -2.978 28.147 0.00 0.00 +0.340 C
ATOM 43 O UNL 1 1.745 -2.624 28.959 0.00 0.00 -0.337 OA
ATOM 44 C UNL 1 0.514 -3.084 28.373 0.00 0.00 +0.198 C
ATOM 45 C UNL 1 0.491 -4.613 28.307 0.00 0.00 +0.171 C
ATOM 46 C UNL 1 1.733 -5.108 27.556 0.00 0.00 +0.180 C
BRANCH 46 47
ATOM 47 O UNL 1 1.784 -6.540 27.518 0.00 0.00 -0.386 OA
ATOM 48 H UNL 1 1.493 -6.828 28.407 0.00 0.00 +0.210 HD
ENDBRANCH 46 47
BRANCH 45 49
ATOM 49 O UNL 1 0.444 -5.129 29.643 0.00 0.00 -0.387 OA
ATOM 50 H UNL 1 -0.276 -5.783 29.688 0.00 0.00 +0.210 HD
ENDBRANCH 45 49
BRANCH 41 51
ATOM 51 O UNL 1 4.065 -5.105 27.300 0.00 0.00 -0.337 OA
BRANCH 51 55
ATOM 52 C UNL 1 2.546 -7.985 24.591 0.00 0.00 +0.042 C
ATOM 53 C UNL 1 3.938 -7.363 24.481 0.00 0.00 +0.162 C
ATOM 54 O UNL 1 4.315 -6.741 25.717 0.00 0.00 -0.342 OA
ATOM 55 C UNL 1 3.686 -5.481 25.985 0.00 0.00 +0.282 C
ATOM 56 C UNL 1 4.107 -4.473 24.896 0.00 0.00 +0.202 C
ATOM 57 C UNL 1 3.629 -4.995 23.534 0.00 0.00 +0.191 C
ATOM 58 C UNL 1 4.120 -6.422 23.269 0.00 0.00 +0.236 C
BRANCH 57 59
ATOM 59 O UNL 1 2.204 -4.844 23.435 0.00 0.00 -0.385 OA
ATOM 60 H UNL 1 1.745 -5.477 24.015 0.00 0.00 +0.210 HD
ENDBRANCH 57 59
BRANCH 56 61
ATOM 61 O UNL 1 3.551 -3.165 25.080 0.00 0.00 -0.384 OA
ATOM 62 H UNL 1 3.790 -2.665 24.276 0.00 0.00 +0.210 HD
ENDBRANCH 56 61
BRANCH 58 63
ATOM 63 O UNL 1 5.537 -6.273 22.998 0.00 0.00 -0.453 OA
BRANCH 63 64
ATOM 64 C UNL 1 5.883 -5.707 21.819 0.00 0.00 +0.332 C
ATOM 65 O UNL 1 5.463 -6.030 20.720 0.00 0.00 -0.246 OA
BRANCH 64 66
ATOM 66 C UNL 1 6.833 -4.592 22.023 0.00 0.00 +0.092 C
ATOM 67 C UNL 1 6.446 -3.330 22.265 0.00 0.00 +0.015 C
BRANCH 67 68
ATOM 68 C UNL 1 7.406 -2.236 22.399 0.00 0.00 -0.021 A
ATOM 69 C UNL 1 6.961 -0.976 22.828 0.00 0.00 +0.012 A
ATOM 70 C UNL 1 7.867 0.074 22.992 0.00 0.00 +0.050 A
ATOM 71 C UNL 1 9.209 -0.146 22.724 0.00 0.00 +0.158 A
ATOM 72 C UNL 1 9.658 -1.393 22.292 0.00 0.00 +0.159 A
ATOM 73 C UNL 1 8.764 -2.445 22.126 0.00 0.00 +0.057 A
BRANCH 72 74
ATOM 74 O UNL 1 10.996 -1.535 22.046 0.00 0.00 -0.503 OA
ATOM 75 H UNL 1 11.424 -0.673 22.191 0.00 0.00 +0.292 HD
ENDBRANCH 72 74
BRANCH 71 76
ATOM 76 O UNL 1 10.098 0.876 22.893 0.00 0.00 -0.503 OA
ATOM 77 H UNL 1 9.554 1.622 23.214 0.00 0.00 +0.292 HD
ENDBRANCH 71 76
ENDBRANCH 67 68
ENDBRANCH 64 66
ENDBRANCH 63 64
ENDBRANCH 58 63
ENDBRANCH 51 55
ENDBRANCH 41 51
ENDBRANCH 40 42
ENDBRANCH 1 40
TORSDOF 25
ENDMDL
MODEL 2
REMARK VINA RESULT: -6.3 1.903 8.810
REMARK Name =
REMARK 26 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_64
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_16 and O_63
REMARK 8 A between atoms: C_18 and O_62
REMARK 9 A between atoms: C_22 and O_24
REMARK 10 A between atoms: O_24 and C_25
REMARK 11 A between atoms: C_26 and C_54
REMARK 12 A between atoms: C_30 and O_37
REMARK 13 A between atoms: C_32 and O_36
REMARK 14 A between atoms: O_37 and C_38
REMARK 15 A between atoms: C_40 and O_53
REMARK 16 A between atoms: C_42 and O_52
REMARK 17 A between atoms: C_44 and O_51
REMARK 18 A between atoms: C_46 and C_49
REMARK 19 A between atoms: C_49 and O_50
REMARK 20 A between atoms: C_56 and O_61
REMARK 21 A between atoms: C_57 and O_60
REMARK 22 A between atoms: O_66 and C_67
REMARK 23 A between atoms: C_67 and C_69
REMARK 24 A between atoms: C_70 and C_71
REMARK 25 A between atoms: C_73 and O_78
REMARK 26 A between atoms: C_74 and O_77
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.851 0.567 27.940 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 4.966 -0.368 28.750 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 4.875 -0.233 29.966 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 4.287 -1.453 28.027 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 4.868 -1.827 26.832 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 4.332 -2.869 26.068 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 3.196 -3.564 26.495 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 2.619 -3.217 27.716 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 6.024 -1.262 26.386 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 3.167 -2.165 28.480 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 6.481 -0.037 26.891 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 7.725 0.366 26.125 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 8.708 -0.644 25.908 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 9.944 -0.403 25.290 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 10.227 0.868 24.857 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 9.289 1.882 25.015 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 8.048 1.645 25.647 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 9.641 3.110 24.522 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 8.974 3.759 24.802 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 11.438 1.107 24.271 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 11.853 1.798 24.824 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 2.589 -1.843 29.677 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 2.631 -0.884 29.826 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 2.831 -4.608 25.691 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 3.374 -5.919 25.926 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 4.780 -5.900 26.109 0.00 0.00 -0.331 OA
ATOM 27 C UNL 1 5.637 -5.902 24.962 0.00 0.00 +0.179 C
ATOM 28 C UNL 1 5.035 -6.016 23.531 0.00 0.00 +0.177 C
ATOM 29 C UNL 1 3.525 -6.288 23.442 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 2.976 -6.845 24.756 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 3.428 -8.191 24.968 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 2.764 -8.672 25.501 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 2.848 -5.113 22.985 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 3.501 -4.465 22.668 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 5.693 -7.142 22.900 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 5.902 -6.875 21.984 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
BRANCH 27 37
ATOM 37 C UNL 1 6.546 -4.675 25.125 0.00 0.00 +0.190 C
BRANCH 37 38
ATOM 38 O UNL 1 6.784 -4.048 23.870 0.00 0.00 -0.392 OA
ATOM 39 H UNL 1 7.734 -3.833 23.844 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 6.107 1.857 28.431 0.00 0.00 -0.453 OA
BRANCH 40 42
ATOM 41 C UNL 1 4.418 2.784 26.743 0.00 0.00 +0.221 C
ATOM 42 C UNL 1 4.991 2.774 28.200 0.00 0.00 +0.340 C
ATOM 43 O UNL 1 3.928 2.473 29.125 0.00 0.00 -0.337 OA
ATOM 44 C UNL 1 2.948 3.527 29.166 0.00 0.00 +0.198 C
ATOM 45 C UNL 1 2.260 3.670 27.806 0.00 0.00 +0.171 C
ATOM 46 C UNL 1 3.321 3.879 26.719 0.00 0.00 +0.180 C
BRANCH 46 47
ATOM 47 O UNL 1 2.725 3.962 25.418 0.00 0.00 -0.386 OA
ATOM 48 H UNL 1 3.409 3.631 24.803 0.00 0.00 +0.210 HD
ENDBRANCH 46 47
BRANCH 45 49
ATOM 49 O UNL 1 1.481 2.493 27.560 0.00 0.00 -0.387 OA
ATOM 50 H UNL 1 1.864 1.764 28.079 0.00 0.00 +0.210 HD
ENDBRANCH 45 49
BRANCH 41 51
ATOM 51 O UNL 1 5.298 3.175 25.673 0.00 0.00 -0.337 OA
BRANCH 51 55
ATOM 52 C UNL 1 4.298 7.080 24.375 0.00 0.00 +0.042 C
ATOM 53 C UNL 1 5.528 6.311 23.892 0.00 0.00 +0.162 C
ATOM 54 O UNL 1 5.400 4.913 24.186 0.00 0.00 -0.342 OA
ATOM 55 C UNL 1 5.614 4.554 25.557 0.00 0.00 +0.282 C
ATOM 56 C UNL 1 7.067 4.901 25.942 0.00 0.00 +0.202 C
ATOM 57 C UNL 1 7.267 6.415 25.781 0.00 0.00 +0.191 C
ATOM 58 C UNL 1 6.874 6.894 24.380 0.00 0.00 +0.236 C
BRANCH 57 59
ATOM 59 O UNL 1 6.585 7.105 26.842 0.00 0.00 -0.385 OA
ATOM 60 H UNL 1 5.693 7.375 26.566 0.00 0.00 +0.210 HD
ENDBRANCH 57 59
BRANCH 56 61
ATOM 61 O UNL 1 7.398 4.560 27.294 0.00 0.00 -0.384 OA
ATOM 62 H UNL 1 7.763 3.655 27.252 0.00 0.00 +0.210 HD
ENDBRANCH 56 61
BRANCH 58 63
ATOM 63 O UNL 1 7.936 6.408 23.520 0.00 0.00 -0.453 OA
BRANCH 63 64
ATOM 64 C UNL 1 7.569 5.810 22.364 0.00 0.00 +0.332 C
ATOM 65 O UNL 1 7.039 6.359 21.412 0.00 0.00 -0.246 OA
BRANCH 64 66
ATOM 66 C UNL 1 7.929 4.375 22.369 0.00 0.00 +0.092 C
ATOM 67 C UNL 1 7.116 3.410 21.912 0.00 0.00 +0.015 C
BRANCH 67 68
ATOM 68 C UNL 1 7.472 1.995 21.987 0.00 0.00 -0.021 A
ATOM 69 C UNL 1 8.693 1.560 21.449 0.00 0.00 +0.012 A
ATOM 70 C UNL 1 9.065 0.217 21.538 0.00 0.00 +0.050 A
ATOM 71 C UNL 1 8.210 -0.679 22.162 0.00 0.00 +0.158 A
ATOM 72 C UNL 1 6.993 -0.256 22.692 0.00 0.00 +0.159 A
ATOM 73 C UNL 1 6.614 1.080 22.610 0.00 0.00 +0.057 A
BRANCH 72 74
ATOM 74 O UNL 1 6.202 -1.197 23.292 0.00 0.00 -0.503 OA
ATOM 75 H UNL 1 6.758 -1.964 23.515 0.00 0.00 +0.292 HD
ENDBRANCH 72 74
BRANCH 71 76
ATOM 76 O UNL 1 8.576 -1.990 22.257 0.00 0.00 -0.503 OA
ATOM 77 H UNL 1 9.272 -2.001 22.944 0.00 0.00 +0.292 HD
ENDBRANCH 71 76
ENDBRANCH 67 68
ENDBRANCH 64 66
ENDBRANCH 63 64
ENDBRANCH 58 63
ENDBRANCH 51 55
ENDBRANCH 41 51
ENDBRANCH 40 42
ENDBRANCH 1 40
TORSDOF 25
ENDMDL
MODEL 3
REMARK VINA RESULT: -5.6 2.322 10.192
REMARK Name =
REMARK 26 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_64
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_16 and O_63
REMARK 8 A between atoms: C_18 and O_62
REMARK 9 A between atoms: C_22 and O_24
REMARK 10 A between atoms: O_24 and C_25
REMARK 11 A between atoms: C_26 and C_54
REMARK 12 A between atoms: C_30 and O_37
REMARK 13 A between atoms: C_32 and O_36
REMARK 14 A between atoms: O_37 and C_38
REMARK 15 A between atoms: C_40 and O_53
REMARK 16 A between atoms: C_42 and O_52
REMARK 17 A between atoms: C_44 and O_51
REMARK 18 A between atoms: C_46 and C_49
REMARK 19 A between atoms: C_49 and O_50
REMARK 20 A between atoms: C_56 and O_61
REMARK 21 A between atoms: C_57 and O_60
REMARK 22 A between atoms: O_66 and C_67
REMARK 23 A between atoms: C_67 and C_69
REMARK 24 A between atoms: C_70 and C_71
REMARK 25 A between atoms: C_73 and O_78
REMARK 26 A between atoms: C_74 and O_77
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.686 0.013 25.349 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 5.792 -1.375 24.739 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 5.841 -1.513 23.520 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 5.776 -2.523 25.658 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.190 -2.292 26.886 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 5.087 -3.314 27.835 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 5.568 -4.599 27.565 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 6.134 -4.853 26.316 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 4.619 -1.096 27.198 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 6.233 -3.816 25.364 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 4.915 0.067 26.473 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 4.205 1.236 27.126 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 3.372 0.944 28.247 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 2.590 1.906 28.901 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 2.629 3.202 28.454 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 3.449 3.546 27.386 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 4.230 2.578 26.717 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 3.453 4.868 27.029 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 3.784 5.390 27.777 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 1.853 4.137 29.081 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 1.145 4.347 28.440 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 6.787 -4.086 24.144 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 6.713 -3.313 23.560 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 5.329 -5.517 28.550 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 4.544 -6.688 28.264 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 3.691 -6.511 27.145 0.00 0.00 -0.331 OA
ATOM 27 C UNL 1 2.421 -5.875 27.324 0.00 0.00 +0.179 C
ATOM 28 C UNL 1 1.942 -5.463 28.748 0.00 0.00 +0.177 C
ATOM 29 C UNL 1 2.817 -5.923 29.925 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 3.739 -7.075 29.523 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 2.990 -8.283 29.323 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 2.901 -8.750 30.177 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 3.505 -4.800 30.484 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 4.195 -5.112 31.095 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 0.644 -6.079 28.936 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 0.249 -6.191 28.050 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
BRANCH 27 37
ATOM 37 C UNL 1 2.404 -4.703 26.333 0.00 0.00 +0.190 C
BRANCH 37 38
ATOM 38 O UNL 1 3.043 -5.059 25.112 0.00 0.00 -0.392 OA
ATOM 39 H UNL 1 3.355 -4.228 24.710 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 6.183 1.112 24.630 0.00 0.00 -0.453 OA
BRANCH 40 42
ATOM 41 C UNL 1 7.991 1.946 23.017 0.00 0.00 +0.221 C
ATOM 42 C UNL 1 7.425 0.800 23.922 0.00 0.00 +0.340 C
ATOM 43 O UNL 1 8.432 0.410 24.877 0.00 0.00 -0.337 OA
ATOM 44 C UNL 1 9.561 -0.209 24.231 0.00 0.00 +0.198 C
ATOM 45 C UNL 1 10.260 0.788 23.305 0.00 0.00 +0.171 C
ATOM 46 C UNL 1 9.241 1.360 22.311 0.00 0.00 +0.180 C
BRANCH 46 47
ATOM 47 O UNL 1 9.840 2.343 21.457 0.00 0.00 -0.386 OA
ATOM 48 H UNL 1 10.785 2.097 21.410 0.00 0.00 +0.210 HD
ENDBRANCH 46 47
BRANCH 45 49
ATOM 49 O UNL 1 10.851 1.820 24.104 0.00 0.00 -0.387 OA
ATOM 50 H UNL 1 11.711 1.498 24.424 0.00 0.00 +0.210 HD
ENDBRANCH 45 49
BRANCH 41 51
ATOM 51 O UNL 1 7.177 2.405 21.922 0.00 0.00 -0.337 OA
BRANCH 51 55
ATOM 52 C UNL 1 6.713 6.599 21.554 0.00 0.00 +0.042 C
ATOM 53 C UNL 1 6.733 5.858 22.891 0.00 0.00 +0.162 C
ATOM 54 O UNL 1 7.284 4.543 22.735 0.00 0.00 -0.342 OA
ATOM 55 C UNL 1 6.412 3.583 22.125 0.00 0.00 +0.282 C
ATOM 56 C UNL 1 5.179 3.384 23.030 0.00 0.00 +0.202 C
ATOM 57 C UNL 1 4.442 4.725 23.155 0.00 0.00 +0.191 C
ATOM 58 C UNL 1 5.375 5.843 23.629 0.00 0.00 +0.236 C
BRANCH 57 59
ATOM 59 O UNL 1 3.766 5.018 21.921 0.00 0.00 -0.385 OA
ATOM 60 H UNL 1 2.801 5.006 22.040 0.00 0.00 +0.210 HD
ENDBRANCH 57 59
BRANCH 56 61
ATOM 61 O UNL 1 4.246 2.421 22.524 0.00 0.00 -0.384 OA
ATOM 62 H UNL 1 3.362 2.786 22.721 0.00 0.00 +0.210 HD
ENDBRANCH 56 61
BRANCH 58 63
ATOM 63 O UNL 1 5.606 5.551 25.032 0.00 0.00 -0.453 OA
BRANCH 63 64
ATOM 64 C UNL 1 6.558 6.274 25.664 0.00 0.00 +0.332 C
ATOM 65 O UNL 1 6.397 6.941 26.673 0.00 0.00 -0.246 OA
BRANCH 64 66
ATOM 66 C UNL 1 7.869 6.129 24.995 0.00 0.00 +0.092 C
ATOM 67 C UNL 1 9.029 6.025 25.661 0.00 0.00 +0.015 C
BRANCH 67 68
ATOM 68 C UNL 1 10.316 5.947 24.972 0.00 0.00 -0.021 A
ATOM 69 C UNL 1 11.376 6.765 25.393 0.00 0.00 +0.012 A
ATOM 70 C UNL 1 12.621 6.682 24.767 0.00 0.00 +0.050 A
ATOM 71 C UNL 1 12.794 5.784 23.725 0.00 0.00 +0.158 A
ATOM 72 C UNL 1 11.745 4.973 23.298 0.00 0.00 +0.159 A
ATOM 73 C UNL 1 10.500 5.047 23.915 0.00 0.00 +0.057 A
BRANCH 72 74
ATOM 74 O UNL 1 11.990 4.112 22.263 0.00 0.00 -0.503 OA
ATOM 75 H UNL 1 12.373 4.622 21.528 0.00 0.00 +0.292 HD
ENDBRANCH 72 74
BRANCH 71 76
ATOM 76 O UNL 1 14.014 5.696 23.119 0.00 0.00 -0.503 OA
ATOM 77 H UNL 1 14.220 6.613 22.849 0.00 0.00 +0.292 HD
ENDBRANCH 71 76
ENDBRANCH 67 68
ENDBRANCH 64 66
ENDBRANCH 63 64
ENDBRANCH 58 63
ENDBRANCH 51 55
ENDBRANCH 41 51
ENDBRANCH 40 42
ENDBRANCH 1 40
TORSDOF 25
ENDMDL
MODEL 4
REMARK VINA RESULT: -5.4 2.272 10.229
REMARK Name =
REMARK 26 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_64
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_16 and O_63
REMARK 8 A between atoms: C_18 and O_62
REMARK 9 A between atoms: C_22 and O_24
REMARK 10 A between atoms: O_24 and C_25
REMARK 11 A between atoms: C_26 and C_54
REMARK 12 A between atoms: C_30 and O_37
REMARK 13 A between atoms: C_32 and O_36
REMARK 14 A between atoms: O_37 and C_38
REMARK 15 A between atoms: C_40 and O_53
REMARK 16 A between atoms: C_42 and O_52
REMARK 17 A between atoms: C_44 and O_51
REMARK 18 A between atoms: C_46 and C_49
REMARK 19 A between atoms: C_49 and O_50
REMARK 20 A between atoms: C_56 and O_61
REMARK 21 A between atoms: C_57 and O_60
REMARK 22 A between atoms: O_66 and C_67
REMARK 23 A between atoms: C_67 and C_69
REMARK 24 A between atoms: C_70 and C_71
REMARK 25 A between atoms: C_73 and O_78
REMARK 26 A between atoms: C_74 and O_77
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.074 -0.867 24.987 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 7.603 -1.490 23.683 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 7.948 -1.009 22.608 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 6.689 -2.638 23.771 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.970 -2.736 24.945 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 5.045 -3.768 25.136 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 4.818 -4.725 24.142 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 5.516 -4.619 22.939 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 6.065 -1.799 25.929 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 6.446 -3.574 22.755 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 7.146 -0.909 25.987 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 7.012 -0.070 27.243 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 5.715 0.438 27.546 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 5.451 1.295 28.625 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 6.489 1.660 29.444 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 7.767 1.166 29.211 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 8.038 0.312 28.120 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 8.735 1.555 30.099 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 8.321 1.697 30.965 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 6.235 2.510 30.485 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 6.959 2.351 31.122 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 7.116 -3.484 21.567 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 7.572 -4.319 21.370 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 3.832 -5.626 24.431 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 4.103 -6.730 25.313 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 3.577 -7.954 24.829 0.00 0.00 -0.331 OA
ATOM 27 C UNL 1 2.203 -8.274 25.077 0.00 0.00 +0.179 C
ATOM 28 C UNL 1 1.321 -7.331 25.948 0.00 0.00 +0.177 C
ATOM 29 C UNL 1 2.042 -6.163 26.639 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 3.551 -6.401 26.717 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 3.856 -7.436 27.663 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 4.489 -7.091 28.323 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 1.683 -4.931 26.006 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 1.661 -4.219 26.670 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 0.764 -8.153 27.003 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 -0.146 -7.836 27.164 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
BRANCH 27 37
ATOM 37 C UNL 1 1.589 -8.552 23.698 0.00 0.00 +0.190 C
BRANCH 37 38
ATOM 38 O UNL 1 1.414 -7.344 22.966 0.00 0.00 -0.392 OA
ATOM 39 H UNL 1 1.049 -7.596 22.098 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 9.276 -0.143 25.001 0.00 0.00 -0.453 OA
BRANCH 40 42
ATOM 41 C UNL 1 8.728 2.350 24.780 0.00 0.00 +0.221 C
ATOM 42 C UNL 1 9.235 1.024 24.119 0.00 0.00 +0.340 C
ATOM 43 O UNL 1 10.547 1.245 23.562 0.00 0.00 -0.337 OA
ATOM 44 C UNL 1 10.502 2.166 22.456 0.00 0.00 +0.198 C
ATOM 45 C UNL 1 10.036 3.545 22.927 0.00 0.00 +0.171 C
ATOM 46 C UNL 1 8.689 3.408 23.647 0.00 0.00 +0.180 C
BRANCH 46 47
ATOM 47 O UNL 1 8.239 4.670 24.157 0.00 0.00 -0.386 OA
ATOM 48 H UNL 1 7.375 4.482 24.574 0.00 0.00 +0.210 HD
ENDBRANCH 46 47
BRANCH 45 49
ATOM 49 O UNL 1 11.038 4.099 23.789 0.00 0.00 -0.387 OA
ATOM 50 H UNL 1 11.901 3.739 23.518 0.00 0.00 +0.210 HD
ENDBRANCH 45 49
BRANCH 41 51
ATOM 51 O UNL 1 7.386 2.374 25.301 0.00 0.00 -0.337 OA
BRANCH 51 55
ATOM 52 C UNL 1 5.147 5.864 24.440 0.00 0.00 +0.042 C
ATOM 53 C UNL 1 4.524 4.541 24.883 0.00 0.00 +0.162 C
ATOM 54 O UNL 1 5.515 3.683 25.467 0.00 0.00 -0.342 OA
ATOM 55 C UNL 1 6.399 3.048 24.535 0.00 0.00 +0.282 C
ATOM 56 C UNL 1 5.574 2.122 23.617 0.00 0.00 +0.202 C
ATOM 57 C UNL 1 4.559 2.976 22.845 0.00 0.00 +0.191 C
ATOM 58 C UNL 1 3.701 3.828 23.786 0.00 0.00 +0.236 C
BRANCH 57 59
ATOM 59 O UNL 1 5.242 3.737 21.835 0.00 0.00 -0.385 OA
ATOM 60 H UNL 1 6.024 3.261 21.509 0.00 0.00 +0.210 HD
ENDBRANCH 57 59
BRANCH 56 61
ATOM 61 O UNL 1 6.367 1.413 22.657 0.00 0.00 -0.384 OA
ATOM 62 H UNL 1 7.093 1.006 23.167 0.00 0.00 +0.210 HD
ENDBRANCH 56 61
BRANCH 58 63
ATOM 63 O UNL 1 2.803 2.878 24.415 0.00 0.00 -0.453 OA
BRANCH 63 64
ATOM 64 C UNL 1 1.887 3.373 25.278 0.00 0.00 +0.332 C
ATOM 65 O UNL 1 1.433 4.506 25.266 0.00 0.00 -0.246 OA
BRANCH 64 66
ATOM 66 C UNL 1 1.455 2.342 26.246 0.00 0.00 +0.092 C
ATOM 67 C UNL 1 2.312 1.557 26.918 0.00 0.00 +0.015 C
BRANCH 67 68
ATOM 68 C UNL 1 1.855 0.504 27.822 0.00 0.00 -0.021 A
ATOM 69 C UNL 1 0.983 0.826 28.874 0.00 0.00 +0.012 A
ATOM 70 C UNL 1 0.512 -0.172 29.730 0.00 0.00 +0.050 A
ATOM 71 C UNL 1 0.918 -1.481 29.526 0.00 0.00 +0.158 A
ATOM 72 C UNL 1 1.789 -1.808 28.488 0.00 0.00 +0.159 A
ATOM 73 C UNL 1 2.264 -0.822 27.630 0.00 0.00 +0.057 A
BRANCH 72 74
ATOM 74 O UNL 1 2.146 -3.121 28.351 0.00 0.00 -0.503 OA
ATOM 75 H UNL 1 3.071 -3.216 28.638 0.00 0.00 +0.292 HD
ENDBRANCH 72 74
BRANCH 71 76
ATOM 76 O UNL 1 0.451 -2.459 30.357 0.00 0.00 -0.503 OA
ATOM 77 H UNL 1 1.223 -3.037 30.513 0.00 0.00 +0.292 HD
ENDBRANCH 71 76
ENDBRANCH 67 68
ENDBRANCH 64 66
ENDBRANCH 63 64
ENDBRANCH 58 63
ENDBRANCH 51 55
ENDBRANCH 41 51
ENDBRANCH 40 42
ENDBRANCH 1 40
TORSDOF 25
ENDMDL
MODEL 5
REMARK VINA RESULT: -5.3 1.296 2.084
REMARK Name =
REMARK 26 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_64
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_16 and O_63
REMARK 8 A between atoms: C_18 and O_62
REMARK 9 A between atoms: C_22 and O_24
REMARK 10 A between atoms: O_24 and C_25
REMARK 11 A between atoms: C_26 and C_54
REMARK 12 A between atoms: C_30 and O_37
REMARK 13 A between atoms: C_32 and O_36
REMARK 14 A between atoms: O_37 and C_38
REMARK 15 A between atoms: C_40 and O_53
REMARK 16 A between atoms: C_42 and O_52
REMARK 17 A between atoms: C_44 and O_51
REMARK 18 A between atoms: C_46 and C_49
REMARK 19 A between atoms: C_49 and O_50
REMARK 20 A between atoms: C_56 and O_61
REMARK 21 A between atoms: C_57 and O_60
REMARK 22 A between atoms: O_66 and C_67
REMARK 23 A between atoms: C_67 and C_69
REMARK 24 A between atoms: C_70 and C_71
REMARK 25 A between atoms: C_73 and O_78
REMARK 26 A between atoms: C_74 and O_77
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 4.298 -1.893 28.023 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 3.322 -0.807 27.597 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 2.113 -0.985 27.707 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 3.885 0.417 27.008 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.141 0.285 26.452 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 5.770 1.371 25.833 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 5.141 2.618 25.755 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 3.859 2.755 26.285 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 5.788 -0.913 26.407 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 3.232 1.654 26.906 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 5.409 -1.978 27.235 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 6.378 -3.124 27.019 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 7.212 -3.058 25.865 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 8.097 -4.079 25.489 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 8.180 -5.201 26.275 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 7.412 -5.300 27.429 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 6.512 -4.279 27.805 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 7.584 -6.438 28.172 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 7.082 -7.158 27.757 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 9.029 -6.204 25.899 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 8.580 -7.029 26.170 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 1.973 1.808 27.416 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 1.611 0.948 27.689 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 5.836 3.564 25.054 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 6.652 3.174 23.935 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 8.009 3.555 24.094 0.00 0.00 -0.331 OA
ATOM 27 C UNL 1 8.410 4.884 23.745 0.00 0.00 +0.179 C
ATOM 28 C UNL 1 7.386 5.873 23.111 0.00 0.00 +0.177 C
ATOM 29 C UNL 1 6.012 5.294 22.742 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 6.054 3.768 22.643 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 6.785 3.352 21.480 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 6.366 3.735 20.684 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 5.020 5.787 23.648 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 5.297 5.604 24.564 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 7.981 6.339 21.875 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 8.562 5.625 21.549 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
BRANCH 27 37
ATOM 37 C UNL 1 9.083 5.455 25.001 0.00 0.00 +0.190 C
BRANCH 37 38
ATOM 38 O UNL 1 8.384 5.063 26.177 0.00 0.00 -0.392 OA
ATOM 39 H UNL 1 7.664 5.707 26.299 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 3.904 -2.815 29.005 0.00 0.00 -0.453 OA
BRANCH 40 42
ATOM 41 C UNL 1 3.052 -5.153 28.395 0.00 0.00 +0.221 C
ATOM 42 C UNL 1 2.762 -3.626 28.583 0.00 0.00 +0.340 C
ATOM 43 O UNL 1 1.686 -3.461 29.529 0.00 0.00 -0.337 OA
ATOM 44 C UNL 1 0.443 -3.970 29.010 0.00 0.00 +0.198 C
ATOM 45 C UNL 1 0.538 -5.480 28.779 0.00 0.00 +0.171 C
ATOM 46 C UNL 1 1.735 -5.780 27.869 0.00 0.00 +0.180 C
BRANCH 46 47
ATOM 47 O UNL 1 1.898 -7.191 27.670 0.00 0.00 -0.386 OA
ATOM 48 H UNL 1 1.375 -7.610 28.382 0.00 0.00 +0.210 HD
ENDBRANCH 46 47
BRANCH 45 49
ATOM 49 O UNL 1 0.667 -6.131 30.049 0.00 0.00 -0.387 OA
ATOM 50 H UNL 1 -0.115 -5.908 30.583 0.00 0.00 +0.210 HD
ENDBRANCH 45 49
BRANCH 41 51
ATOM 51 O UNL 1 4.022 -5.539 27.404 0.00 0.00 -0.337 OA
BRANCH 51 55
ATOM 52 C UNL 1 3.970 -7.074 23.457 0.00 0.00 +0.042 C
ATOM 53 C UNL 1 4.615 -5.743 23.844 0.00 0.00 +0.162 C
ATOM 54 O UNL 1 4.822 -5.673 25.262 0.00 0.00 -0.342 OA
ATOM 55 C UNL 1 3.645 -5.422 26.040 0.00 0.00 +0.282 C
ATOM 56 C UNL 1 3.083 -4.036 25.660 0.00 0.00 +0.202 C
ATOM 57 C UNL 1 2.708 -4.053 24.171 0.00 0.00 +0.191 C
ATOM 58 C UNL 1 3.883 -4.498 23.295 0.00 0.00 +0.236 C
BRANCH 57 59
ATOM 59 O UNL 1 1.516 -4.834 23.984 0.00 0.00 -0.385 OA
ATOM 60 H UNL 1 1.666 -5.551 23.346 0.00 0.00 +0.210 HD
ENDBRANCH 57 59
BRANCH 56 61
ATOM 61 O UNL 1 1.911 -3.670 26.399 0.00 0.00 -0.384 OA
ATOM 62 H UNL 1 1.196 -4.239 26.053 0.00 0.00 +0.210 HD
ENDBRANCH 56 61
BRANCH 58 63
ATOM 63 O UNL 1 4.795 -3.371 23.312 0.00 0.00 -0.453 OA
BRANCH 63 64
ATOM 64 C UNL 1 5.640 -3.245 22.264 0.00 0.00 +0.332 C
ATOM 65 O UNL 1 5.683 -3.977 21.288 0.00 0.00 -0.246 OA
BRANCH 64 66
ATOM 66 C UNL 1 6.511 -2.059 22.421 0.00 0.00 +0.092 C
ATOM 67 C UNL 1 7.851 -2.124 22.418 0.00 0.00 +0.015 C
BRANCH 67 68
ATOM 68 C UNL 1 8.686 -0.945 22.639 0.00 0.00 -0.021 A
ATOM 69 C UNL 1 8.873 -0.026 21.594 0.00 0.00 +0.012 A
ATOM 70 C UNL 1 9.643 1.122 21.795 0.00 0.00 +0.050 A
ATOM 71 C UNL 1 10.218 1.340 23.037 0.00 0.00 +0.158 A
ATOM 72 C UNL 1 10.042 0.429 24.077 0.00 0.00 +0.159 A
ATOM 73 C UNL 1 9.277 -0.718 23.888 0.00 0.00 +0.057 A
BRANCH 72 74
ATOM 74 O UNL 1 10.641 0.710 25.274 0.00 0.00 -0.503 OA
ATOM 75 H UNL 1 11.280 0.002 25.467 0.00 0.00 +0.292 HD
ENDBRANCH 72 74
BRANCH 71 76
ATOM 76 O UNL 1 10.963 2.466 23.237 0.00 0.00 -0.503 OA
ATOM 77 H UNL 1 11.008 2.560 24.209 0.00 0.00 +0.292 HD
ENDBRANCH 71 76
ENDBRANCH 67 68
ENDBRANCH 64 66
ENDBRANCH 63 64
ENDBRANCH 58 63
ENDBRANCH 51 55
ENDBRANCH 41 51
ENDBRANCH 40 42
ENDBRANCH 1 40
TORSDOF 25
ENDMDL
MODEL 6
REMARK VINA RESULT: -5.2 2.412 8.460
REMARK Name =
REMARK 26 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_64
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_16 and O_63
REMARK 8 A between atoms: C_18 and O_62
REMARK 9 A between atoms: C_22 and O_24
REMARK 10 A between atoms: O_24 and C_25
REMARK 11 A between atoms: C_26 and C_54
REMARK 12 A between atoms: C_30 and O_37
REMARK 13 A between atoms: C_32 and O_36
REMARK 14 A between atoms: O_37 and C_38
REMARK 15 A between atoms: C_40 and O_53
REMARK 16 A between atoms: C_42 and O_52
REMARK 17 A between atoms: C_44 and O_51
REMARK 18 A between atoms: C_46 and C_49
REMARK 19 A between atoms: C_49 and O_50
REMARK 20 A between atoms: C_56 and O_61
REMARK 21 A between atoms: C_57 and O_60
REMARK 22 A between atoms: O_66 and C_67
REMARK 23 A between atoms: C_67 and C_69
REMARK 24 A between atoms: C_70 and C_71
REMARK 25 A between atoms: C_73 and O_78
REMARK 26 A between atoms: C_74 and O_77
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.272 1.744 28.484 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 5.159 0.287 28.905 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 5.016 -0.005 30.088 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 5.285 -0.734 27.855 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.961 -0.337 26.719 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 6.173 -1.229 25.662 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 5.711 -2.547 25.728 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 5.054 -2.969 26.884 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 6.520 0.900 26.608 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 4.846 -2.063 27.945 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 6.130 1.955 27.444 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 6.854 3.212 27.004 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 7.536 3.162 25.753 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 8.316 4.215 25.254 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 8.426 5.363 25.996 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 7.754 5.475 27.208 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 6.977 4.413 27.720 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 7.891 6.668 27.866 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 8.652 6.606 28.465 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 9.201 6.382 25.518 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 9.663 6.005 24.743 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 4.204 -2.497 29.071 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 4.768 -3.115 29.565 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 6.058 -3.327 24.660 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 5.324 -3.225 23.427 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 4.202 -4.091 23.390 0.00 0.00 -0.331 OA
ATOM 27 C UNL 1 4.384 -5.458 23.006 0.00 0.00 +0.179 C
ATOM 28 C UNL 1 5.782 -5.967 22.547 0.00 0.00 +0.177 C
ATOM 29 C UNL 1 6.877 -4.902 22.376 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 6.280 -3.499 22.247 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 5.621 -3.339 20.982 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 4.979 -2.604 21.046 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 7.840 -5.025 23.427 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 8.605 -4.454 23.236 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 5.590 -6.570 21.244 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 4.686 -6.940 21.229 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
BRANCH 27 37
ATOM 37 C UNL 1 3.801 -6.291 24.157 0.00 0.00 +0.190 C
BRANCH 37 38
ATOM 38 O UNL 1 4.340 -7.608 24.157 0.00 0.00 -0.392 OA
ATOM 39 H UNL 1 4.635 -7.787 23.246 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 4.685 2.732 29.289 0.00 0.00 -0.453 OA
BRANCH 40 42
ATOM 41 C UNL 1 2.660 1.992 27.905 0.00 0.00 +0.221 C
ATOM 42 C UNL 1 3.234 2.808 29.111 0.00 0.00 +0.340 C
ATOM 43 O UNL 1 2.583 2.380 30.325 0.00 0.00 -0.337 OA
ATOM 44 C UNL 1 1.187 2.731 30.327 0.00 0.00 +0.198 C
ATOM 45 C UNL 1 0.450 1.998 29.204 0.00 0.00 +0.171 C
ATOM 46 C UNL 1 1.139 2.293 27.866 0.00 0.00 +0.180 C
BRANCH 46 47
ATOM 47 O UNL 1 0.515 1.581 26.790 0.00 0.00 -0.386 OA
ATOM 48 H UNL 1 0.012 2.258 26.295 0.00 0.00 +0.210 HD
ENDBRANCH 46 47
BRANCH 45 49
ATOM 49 O UNL 1 0.447 0.596 29.495 0.00 0.00 -0.387 OA
ATOM 50 H UNL 1 -0.202 0.167 28.910 0.00 0.00 +0.210 HD
ENDBRANCH 45 49
BRANCH 41 51
ATOM 51 O UNL 1 3.100 2.345 26.581 0.00 0.00 -0.337 OA
BRANCH 51 55
ATOM 52 C UNL 1 0.469 4.469 24.030 0.00 0.00 +0.042 C
ATOM 53 C UNL 1 1.991 4.490 23.891 0.00 0.00 +0.162 C
ATOM 54 O UNL 1 2.582 3.403 24.616 0.00 0.00 -0.342 OA
ATOM 55 C UNL 1 2.629 3.570 26.039 0.00 0.00 +0.282 C
ATOM 56 C UNL 1 3.518 4.786 26.369 0.00 0.00 +0.202 C
ATOM 57 C UNL 1 2.890 6.037 25.735 0.00 0.00 +0.191 C
ATOM 58 C UNL 1 2.641 5.849 24.236 0.00 0.00 +0.236 C
BRANCH 57 59
ATOM 59 O UNL 1 1.717 6.412 26.476 0.00 0.00 -0.385 OA
ATOM 60 H UNL 1 0.971 6.591 25.879 0.00 0.00 +0.210 HD
ENDBRANCH 57 59
BRANCH 56 61
ATOM 61 O UNL 1 3.654 5.033 27.774 0.00 0.00 -0.384 OA
ATOM 62 H UNL 1 3.432 4.187 28.209 0.00 0.00 +0.210 HD
ENDBRANCH 56 61
BRANCH 58 63
ATOM 63 O UNL 1 3.963 5.902 23.640 0.00 0.00 -0.453 OA
BRANCH 63 64
ATOM 64 C UNL 1 4.073 5.523 22.347 0.00 0.00 +0.332 C
ATOM 65 O UNL 1 3.388 5.929 21.422 0.00 0.00 -0.246 OA
BRANCH 64 66
ATOM 66 C UNL 1 5.177 4.555 22.168 0.00 0.00 +0.092 C
ATOM 67 C UNL 1 5.180 3.331 22.716 0.00 0.00 +0.015 C
BRANCH 67 68
ATOM 68 C UNL 1 6.313 2.419 22.574 0.00 0.00 -0.021 A
ATOM 69 C UNL 1 6.165 1.071 22.937 0.00 0.00 +0.012 A
ATOM 70 C UNL 1 7.227 0.178 22.780 0.00 0.00 +0.050 A
ATOM 71 C UNL 1 8.427 0.641 22.265 0.00 0.00 +0.158 A
ATOM 72 C UNL 1 8.584 1.979 21.908 0.00 0.00 +0.159 A
ATOM 73 C UNL 1 7.532 2.877 22.059 0.00 0.00 +0.057 A
BRANCH 72 74
ATOM 74 O UNL 1 9.797 2.363 21.407 0.00 0.00 -0.503 OA
ATOM 75 H UNL 1 9.642 2.874 20.593 0.00 0.00 +0.292 HD
ENDBRANCH 72 74
BRANCH 71 76
ATOM 76 O UNL 1 9.463 -0.233 22.102 0.00 0.00 -0.503 OA
ATOM 77 H UNL 1 9.551 -0.330 21.134 0.00 0.00 +0.292 HD
ENDBRANCH 71 76
ENDBRANCH 67 68
ENDBRANCH 64 66
ENDBRANCH 63 64
ENDBRANCH 58 63
ENDBRANCH 51 55
ENDBRANCH 41 51
ENDBRANCH 40 42
ENDBRANCH 1 40
TORSDOF 25
ENDMDL
MODEL 7
REMARK VINA RESULT: -5.0 2.163 9.617
REMARK Name =
REMARK 26 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_66
REMARK 3 A between atoms: C_6 and O_65
REMARK 4 A between atoms: C_8 and O_64
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_16 and O_63
REMARK 8 A between atoms: C_18 and O_62
REMARK 9 A between atoms: C_22 and O_24
REMARK 10 A between atoms: O_24 and C_25
REMARK 11 A between atoms: C_26 and C_54