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docked_11988368.pdbqt
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MODEL 1
REMARK VINA RESULT: -8.6 0.000 0.000
REMARK Name =
REMARK 21 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_52
REMARK 4 A between atoms: C_8 and O_51
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_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_52 and C_53
REMARK 19 A between atoms: C_55 and O_65
REMARK 20 A between atoms: C_57 and O_64
REMARK 21 A between atoms: C_59 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.926 -0.923 24.237 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 8.607 0.218 24.796 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 8.611 1.314 23.869 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 9.636 0.945 22.772 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 9.087 -0.357 22.104 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 8.797 -1.490 23.115 0.00 0.00 +0.177 C
ENDROOT
BRANCH 6 7
ATOM 7 O UNL 1 8.149 -2.551 22.399 0.00 0.00 -0.386 OA
ATOM 8 H UNL 1 8.435 -2.515 21.469 0.00 0.00 +0.210 HD
ENDBRANCH 6 7
BRANCH 5 9
ATOM 9 O UNL 1 9.961 -0.845 21.080 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 10.428 -0.048 20.751 0.00 0.00 +0.210 HD
ENDBRANCH 5 9
BRANCH 4 11
ATOM 11 O UNL 1 9.758 2.006 21.813 0.00 0.00 -0.383 OA
ATOM 12 H UNL 1 10.597 2.470 21.980 0.00 0.00 +0.210 HD
ENDBRANCH 4 11
BRANCH 3 13
ATOM 13 O UNL 1 8.813 2.570 24.568 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 7.923 3.598 24.180 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 6.441 3.336 24.100 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 5.879 2.436 24.703 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 5.585 4.220 23.344 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 6.081 5.488 23.108 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 5.245 6.446 22.537 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 3.929 6.107 22.214 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 3.435 4.826 22.429 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 7.344 5.848 23.475 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 4.271 3.873 22.988 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 8.273 4.896 23.945 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 9.596 5.571 24.232 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 9.642 6.562 25.257 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 10.842 7.095 25.752 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 12.027 6.665 25.191 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 12.015 5.796 24.107 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 10.821 5.243 23.629 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 13.234 5.489 23.553 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 13.572 4.713 24.030 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 13.201 7.108 25.725 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 12.975 7.966 26.149 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 3.798 2.603 23.162 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 4.363 2.120 23.786 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 3.062 7.009 21.672 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 3.276 7.126 20.730 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 7.590 -1.904 25.366 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 6.171 -2.052 25.393 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 4.411 -4.837 28.207 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 5.884 -4.742 27.824 0.00 0.00 +0.149 C
ATOM 43 O UNL 1 6.194 -3.467 27.244 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 5.700 -3.284 25.916 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 6.257 -4.363 24.964 0.00 0.00 +0.202 C
ATOM 46 C UNL 1 5.884 -5.760 25.479 0.00 0.00 +0.186 C
ATOM 47 C UNL 1 6.400 -5.887 26.929 0.00 0.00 +0.174 C
BRANCH 47 48
ATOM 48 O UNL 1 7.838 -5.855 26.926 0.00 0.00 -0.387 OA
ATOM 49 H UNL 1 8.158 -6.776 26.874 0.00 0.00 +0.210 HD
ENDBRANCH 47 48
BRANCH 45 50
ATOM 50 O UNL 1 5.833 -4.168 23.608 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 5.396 -3.289 23.590 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 46 52
ATOM 52 O UNL 1 4.470 -6.068 25.493 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 3.980 -6.908 24.442 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 3.684 -6.103 23.285 0.00 0.00 -0.346 OA
ATOM 55 C UNL 1 2.561 -5.230 23.423 0.00 0.00 +0.197 C
ATOM 56 C UNL 1 1.287 -5.983 23.819 0.00 0.00 +0.171 C
ATOM 57 C UNL 1 1.549 -6.813 25.083 0.00 0.00 +0.178 C
ATOM 58 C UNL 1 2.750 -7.749 24.852 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 2.425 -8.719 23.846 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 3.086 -8.607 23.131 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 1.737 -5.953 26.213 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 0.917 -5.436 26.343 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 0.904 -6.829 22.724 0.00 0.00 -0.387 OA
ATOM 64 H UNL 1 -0.046 -7.027 22.819 0.00 0.00 +0.210 HD
ENDBRANCH 56 63
ENDBRANCH 52 53
ENDBRANCH 46 52
ENDBRANCH 40 44
ENDBRANCH 39 40
ENDBRANCH 1 39
TORSDOF 20
ENDMDL
MODEL 2
REMARK VINA RESULT: -8.4 2.236 5.386
REMARK Name =
REMARK 21 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_52
REMARK 4 A between atoms: C_8 and O_51
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_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_52 and C_53
REMARK 19 A between atoms: C_55 and O_65
REMARK 20 A between atoms: C_57 and O_64
REMARK 21 A between atoms: C_59 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.737 -0.581 25.670 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 5.738 0.349 24.568 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 6.378 1.579 24.939 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 5.387 2.317 25.867 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 5.197 1.385 27.107 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 4.772 -0.054 26.733 0.00 0.00 +0.177 C
ENDROOT
BRANCH 6 7
ATOM 7 O UNL 1 4.797 -0.837 27.935 0.00 0.00 -0.386 OA
ATOM 8 H UNL 1 5.060 -1.746 27.706 0.00 0.00 +0.210 HD
ENDBRANCH 6 7
BRANCH 5 9
ATOM 9 O UNL 1 4.265 1.927 28.049 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 3.962 1.155 28.571 0.00 0.00 +0.210 HD
ENDBRANCH 5 9
BRANCH 4 11
ATOM 11 O UNL 1 5.913 3.595 26.257 0.00 0.00 -0.383 OA
ATOM 12 H UNL 1 5.354 4.286 25.860 0.00 0.00 +0.210 HD
ENDBRANCH 4 11
BRANCH 3 13
ATOM 13 O UNL 1 6.835 2.290 23.758 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 8.219 2.574 23.752 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 8.718 3.950 24.112 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 8.080 4.748 24.781 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 10.049 4.364 23.735 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 10.945 3.348 23.465 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 12.288 3.665 23.263 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 12.698 4.999 23.335 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 11.794 6.025 23.583 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 10.568 2.038 23.453 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 10.460 5.707 23.775 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 9.210 1.663 23.531 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 9.090 0.157 23.451 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 9.800 -0.630 24.405 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 9.597 -2.010 24.561 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 8.695 -2.635 23.724 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 8.079 -1.925 22.702 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 8.259 -0.544 22.561 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 7.264 -2.643 21.860 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 6.918 -2.016 21.202 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 8.424 -3.956 23.927 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 9.296 -4.404 23.859 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 9.565 6.720 23.979 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 8.975 6.498 24.717 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 14.001 5.364 23.165 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 14.353 4.922 22.374 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 5.424 -1.984 25.137 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 6.149 -2.915 25.941 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 3.250 -4.857 28.511 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 4.768 -4.965 28.610 0.00 0.00 +0.149 C
ATOM 43 O UNL 1 5.416 -3.879 27.932 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 5.372 -3.959 26.506 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 6.025 -5.263 26.004 0.00 0.00 +0.202 C
ATOM 46 C UNL 1 5.318 -6.477 26.623 0.00 0.00 +0.186 C
ATOM 47 C UNL 1 5.356 -6.317 28.159 0.00 0.00 +0.174 C
BRANCH 47 48
ATOM 48 O UNL 1 6.719 -6.398 28.612 0.00 0.00 -0.387 OA
ATOM 49 H UNL 1 7.090 -7.244 28.294 0.00 0.00 +0.210 HD
ENDBRANCH 47 48
BRANCH 45 50
ATOM 50 O UNL 1 6.056 -5.343 24.572 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 6.639 -6.103 24.362 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 46 52
ATOM 52 O UNL 1 3.936 -6.663 26.241 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 3.646 -7.769 25.378 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 4.104 -7.469 24.046 0.00 0.00 -0.346 OA
ATOM 55 C UNL 1 3.371 -6.449 23.365 0.00 0.00 +0.197 C
ATOM 56 C UNL 1 1.873 -6.762 23.295 0.00 0.00 +0.171 C
ATOM 57 C UNL 1 1.335 -7.035 24.706 0.00 0.00 +0.178 C
ATOM 58 C UNL 1 2.152 -8.161 25.366 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 1.943 -9.392 24.658 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 2.669 -9.992 24.929 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 1.340 -5.831 25.483 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 1.725 -6.034 26.359 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 1.691 -7.908 22.449 0.00 0.00 -0.387 OA
ATOM 64 H UNL 1 1.047 -7.667 21.756 0.00 0.00 +0.210 HD
ENDBRANCH 56 63
ENDBRANCH 52 53
ENDBRANCH 46 52
ENDBRANCH 40 44
ENDBRANCH 39 40
ENDBRANCH 1 39
TORSDOF 20
ENDMDL
MODEL 3
REMARK VINA RESULT: -8.1 2.463 10.168
REMARK Name =
REMARK 21 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_52
REMARK 4 A between atoms: C_8 and O_51
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_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_52 and C_53
REMARK 19 A between atoms: C_55 and O_65
REMARK 20 A between atoms: C_57 and O_64
REMARK 21 A between atoms: C_59 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.481 -3.152 24.162 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 6.464 -4.031 24.682 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 6.706 -4.328 26.066 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 7.900 -5.310 26.092 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 9.100 -4.529 25.465 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 8.787 -3.941 24.069 0.00 0.00 +0.177 C
ENDROOT
BRANCH 6 7
ATOM 7 O UNL 1 9.900 -3.119 23.689 0.00 0.00 -0.386 OA
ATOM 8 H UNL 1 10.710 -3.658 23.733 0.00 0.00 +0.210 HD
ENDBRANCH 6 7
BRANCH 5 9
ATOM 9 O UNL 1 10.282 -5.333 25.388 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 10.314 -5.811 26.243 0.00 0.00 +0.210 HD
ENDBRANCH 5 9
BRANCH 4 11
ATOM 11 O UNL 1 8.195 -5.715 27.438 0.00 0.00 -0.383 OA
ATOM 12 H UNL 1 8.640 -4.975 27.885 0.00 0.00 +0.210 HD
ENDBRANCH 4 11
BRANCH 3 13
ATOM 13 O UNL 1 5.481 -4.759 26.715 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 4.443 -3.800 26.686 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 4.690 -2.391 27.162 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 5.797 -1.879 27.215 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 3.580 -1.535 27.511 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 2.355 -1.884 26.975 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 1.278 -1.012 27.126 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 1.457 0.191 27.815 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 2.682 0.532 28.374 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 2.184 -3.025 26.249 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 3.748 -0.340 28.230 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 3.199 -4.000 26.163 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 2.715 -5.170 25.332 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 2.161 -4.902 24.046 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 1.880 -5.910 23.110 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 2.118 -7.220 23.471 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 2.539 -7.526 24.759 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 2.844 -6.523 25.686 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 2.665 -8.861 25.063 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 3.600 -9.012 25.281 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 1.935 -8.198 22.539 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 1.166 -7.895 22.006 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 4.942 -0.023 28.815 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 5.674 -0.246 28.218 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 0.443 1.089 27.976 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 -0.305 0.646 28.411 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 6.986 -2.545 22.844 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 6.475 -1.245 23.139 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 9.471 1.492 21.618 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 9.714 0.296 22.532 0.00 0.00 +0.149 C
ATOM 43 O UNL 1 8.625 -0.636 22.477 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 7.438 -0.202 23.142 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 7.712 0.087 24.632 0.00 0.00 +0.202 C
ATOM 46 C UNL 1 8.812 1.150 24.767 0.00 0.00 +0.186 C
ATOM 47 C UNL 1 10.053 0.651 23.995 0.00 0.00 +0.174 C
BRANCH 47 48
ATOM 48 O UNL 1 10.576 -0.523 24.642 0.00 0.00 -0.387 OA
ATOM 49 H UNL 1 11.248 -0.232 25.288 0.00 0.00 +0.210 HD
ENDBRANCH 47 48
BRANCH 45 50
ATOM 50 O UNL 1 6.524 0.462 25.344 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 6.249 1.324 24.966 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 46 52
ATOM 52 O UNL 1 8.483 2.463 24.258 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 8.309 3.507 25.223 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 6.929 3.559 25.629 0.00 0.00 -0.346 OA
ATOM 55 C UNL 1 6.017 4.018 24.629 0.00 0.00 +0.197 C
ATOM 56 C UNL 1 6.405 5.395 24.081 0.00 0.00 +0.171 C
ATOM 57 C UNL 1 7.858 5.364 23.588 0.00 0.00 +0.178 C
ATOM 58 C UNL 1 8.784 4.890 24.723 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 8.786 5.855 25.785 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 9.125 5.390 26.579 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 7.969 4.548 22.416 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 7.996 5.137 21.635 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 6.244 6.361 25.131 0.00 0.00 -0.387 OA
ATOM 64 H UNL 1 6.606 5.973 25.950 0.00 0.00 +0.210 HD
ENDBRANCH 56 63
ENDBRANCH 52 53
ENDBRANCH 46 52
ENDBRANCH 40 44
ENDBRANCH 39 40
ENDBRANCH 1 39
TORSDOF 20
ENDMDL
MODEL 4
REMARK VINA RESULT: -7.9 2.299 3.064
REMARK Name =
REMARK 21 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_52
REMARK 4 A between atoms: C_8 and O_51
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_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_52 and C_53
REMARK 19 A between atoms: C_55 and O_65
REMARK 20 A between atoms: C_57 and O_64
REMARK 21 A between atoms: C_59 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.862 -0.265 24.774 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 8.831 1.112 24.349 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 8.246 1.230 23.043 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 9.306 0.701 22.049 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 9.532 -0.797 22.432 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 9.896 -1.001 23.921 0.00 0.00 +0.177 C
ENDROOT
BRANCH 6 7
ATOM 7 O UNL 1 9.909 -2.414 24.172 0.00 0.00 -0.386 OA
ATOM 8 H UNL 1 9.956 -2.878 23.317 0.00 0.00 +0.210 HD
ENDBRANCH 6 7
BRANCH 5 9
ATOM 9 O UNL 1 10.527 -1.418 21.611 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 10.757 -2.246 22.082 0.00 0.00 +0.210 HD
ENDBRANCH 5 9
BRANCH 4 11
ATOM 11 O UNL 1 8.838 0.823 20.696 0.00 0.00 -0.383 OA
ATOM 12 H UNL 1 9.614 0.896 20.114 0.00 0.00 +0.210 HD
ENDBRANCH 4 11
BRANCH 3 13
ATOM 13 O UNL 1 7.751 2.577 22.827 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 7.190 3.178 23.977 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 5.987 2.568 24.649 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 5.670 1.395 24.534 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 5.178 3.356 25.550 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 5.788 4.470 26.094 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 5.131 5.178 27.099 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 3.875 4.750 27.534 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 3.249 3.644 26.972 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 7.040 4.860 25.721 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 3.900 2.948 25.966 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 7.704 4.260 24.631 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 9.049 4.921 24.424 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 9.300 6.164 25.077 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 10.570 6.756 25.132 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 11.614 6.121 24.491 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 11.383 4.975 23.740 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 10.122 4.368 23.705 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 12.459 4.458 23.062 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 12.649 5.067 22.328 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 12.869 6.640 24.614 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 13.466 5.858 24.599 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 3.267 1.884 25.386 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 2.702 1.439 26.038 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 3.196 5.394 28.526 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 3.706 5.330 29.351 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 9.105 -0.312 26.287 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 8.787 -1.632 26.728 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 4.523 -1.417 25.988 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 5.202 -2.005 27.220 0.00 0.00 +0.149 C
ATOM 43 O UNL 1 6.546 -1.523 27.358 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 7.474 -2.073 26.422 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 7.530 -3.610 26.535 0.00 0.00 +0.202 C
ATOM 46 C UNL 1 6.132 -4.205 26.307 0.00 0.00 +0.186 C
ATOM 47 C UNL 1 5.164 -3.544 27.313 0.00 0.00 +0.174 C
BRANCH 47 48
ATOM 48 O UNL 1 5.529 -3.932 28.650 0.00 0.00 -0.387 OA
ATOM 49 H UNL 1 6.008 -3.184 29.057 0.00 0.00 +0.210 HD
ENDBRANCH 47 48
BRANCH 45 50
ATOM 50 O UNL 1 8.501 -4.189 25.653 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 9.018 -3.435 25.296 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 46 52
ATOM 52 O UNL 1 5.578 -4.018 24.985 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 5.367 -5.197 24.199 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 6.639 -5.739 23.798 0.00 0.00 -0.346 OA
ATOM 55 C UNL 1 7.362 -4.955 22.846 0.00 0.00 +0.197 C
ATOM 56 C UNL 1 6.542 -4.678 21.582 0.00 0.00 +0.171 C
ATOM 57 C UNL 1 5.196 -4.049 21.966 0.00 0.00 +0.178 C
ATOM 58 C UNL 1 4.462 -4.959 22.969 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 4.111 -6.198 22.334 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 4.819 -6.383 21.682 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 5.393 -2.724 22.475 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 6.350 -2.598 22.637 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 6.344 -5.922 20.891 0.00 0.00 -0.387 OA
ATOM 64 H UNL 1 5.759 -6.477 21.440 0.00 0.00 +0.210 HD
ENDBRANCH 56 63
ENDBRANCH 52 53
ENDBRANCH 46 52
ENDBRANCH 40 44
ENDBRANCH 39 40
ENDBRANCH 1 39
TORSDOF 20
ENDMDL
MODEL 5
REMARK VINA RESULT: -7.9 2.732 5.353
REMARK Name =
REMARK 21 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_52
REMARK 4 A between atoms: C_8 and O_51
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_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_52 and C_53
REMARK 19 A between atoms: C_55 and O_65
REMARK 20 A between atoms: C_57 and O_64
REMARK 21 A between atoms: C_59 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.909 0.801 24.645 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 8.614 2.070 25.263 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 7.845 2.901 24.380 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 8.826 3.393 23.291 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 9.325 2.105 22.560 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 9.916 1.045 23.520 0.00 0.00 +0.177 C
ENDROOT
BRANCH 6 7
ATOM 7 O UNL 1 10.176 -0.136 22.749 0.00 0.00 -0.386 OA
ATOM 8 H UNL 1 10.561 -0.810 23.337 0.00 0.00 +0.210 HD
ENDBRANCH 6 7
BRANCH 5 9
ATOM 9 O UNL 1 10.280 2.404 21.536 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 10.217 1.652 20.911 0.00 0.00 +0.210 HD
ENDBRANCH 5 9
BRANCH 4 11
ATOM 11 O UNL 1 8.165 4.282 22.376 0.00 0.00 -0.383 OA
ATOM 12 H UNL 1 7.206 4.132 22.451 0.00 0.00 +0.210 HD
ENDBRANCH 4 11
BRANCH 3 13
ATOM 13 O UNL 1 7.128 3.914 25.132 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 6.125 3.401 25.985 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 6.441 3.061 27.419 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 7.379 3.539 28.037 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 5.570 2.187 28.169 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 4.278 2.067 27.695 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 3.337 1.381 28.461 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 3.717 0.829 29.686 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 5.022 0.929 30.155 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 3.881 2.654 26.530 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 5.957 1.604 29.387 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 4.809 3.256 25.656 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 4.091 3.782 24.431 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 4.094 5.189 24.197 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 3.651 5.764 22.997 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 3.157 4.929 22.016 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 3.023 3.567 22.257 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 3.488 2.987 23.443 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 2.439 2.822 21.261 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 1.744 2.288 21.681 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 2.809 5.468 20.813 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 2.152 6.166 21.032 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 7.249 1.666 29.829 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 7.556 2.587 29.826 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 2.834 0.164 30.485 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 2.484 -0.602 30.000 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 9.362 -0.185 25.727 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 9.718 -1.402 25.072 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 7.004 -4.096 27.110 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 8.407 -4.426 26.611 0.00 0.00 +0.149 C
ATOM 43 O UNL 1 9.183 -3.237 26.405 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 8.810 -2.477 25.255 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 8.926 -3.323 23.970 0.00 0.00 +0.202 C
ATOM 46 C UNL 1 8.045 -4.575 24.085 0.00 0.00 +0.186 C
ATOM 47 C UNL 1 8.459 -5.333 25.365 0.00 0.00 +0.174 C
BRANCH 47 48
ATOM 48 O UNL 1 9.802 -5.826 25.212 0.00 0.00 -0.387 OA
ATOM 49 H UNL 1 9.750 -6.786 25.042 0.00 0.00 +0.210 HD
ENDBRANCH 47 48
BRANCH 45 50
ATOM 50 O UNL 1 8.622 -2.569 22.788 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 7.957 -1.901 23.064 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 46 52
ATOM 52 O UNL 1 6.620 -4.337 24.164 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 5.852 -4.604 22.984 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 4.646 -3.819 23.011 0.00 0.00 -0.346 OA
ATOM 55 C UNL 1 3.689 -4.207 23.999 0.00 0.00 +0.197 C
ATOM 56 C UNL 1 3.296 -5.682 23.878 0.00 0.00 +0.171 C
ATOM 57 C UNL 1 4.557 -6.557 23.900 0.00 0.00 +0.178 C
ATOM 58 C UNL 1 5.526 -6.102 22.793 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 4.942 -6.347 21.504 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 5.014 -7.312 21.348 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 5.160 -6.528 25.199 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 6.115 -6.716 25.096 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 2.576 -5.857 22.647 0.00 0.00 -0.387 OA
ATOM 64 H UNL 1 2.455 -4.976 22.245 0.00 0.00 +0.210 HD
ENDBRANCH 56 63
ENDBRANCH 52 53
ENDBRANCH 46 52
ENDBRANCH 40 44
ENDBRANCH 39 40
ENDBRANCH 1 39
TORSDOF 20
ENDMDL
MODEL 6
REMARK VINA RESULT: -7.7 2.618 8.543
REMARK Name =
REMARK 21 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_52
REMARK 4 A between atoms: C_8 and O_51
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_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_52 and C_53
REMARK 19 A between atoms: C_55 and O_65
REMARK 20 A between atoms: C_57 and O_64
REMARK 21 A between atoms: C_59 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 9.795 1.425 23.798 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 9.091 0.391 24.514 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 9.636 -0.902 24.210 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 9.160 -1.243 22.780 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 9.776 -0.142 21.858 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 9.443 1.297 22.315 0.00 0.00 +0.177 C
ENDROOT
BRANCH 6 7
ATOM 7 O UNL 1 10.198 2.197 21.491 0.00 0.00 -0.386 OA
ATOM 8 H UNL 1 9.678 2.395 20.693 0.00 0.00 +0.210 HD
ENDBRANCH 6 7
BRANCH 5 9
ATOM 9 O UNL 1 9.387 -0.307 20.490 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 8.407 -0.298 20.506 0.00 0.00 +0.210 HD
ENDBRANCH 5 9
BRANCH 4 11
ATOM 11 O UNL 1 9.611 -2.551 22.393 0.00 0.00 -0.383 OA
ATOM 12 H UNL 1 10.567 -2.502 22.220 0.00 0.00 +0.210 HD
ENDBRANCH 4 11
BRANCH 3 13
ATOM 13 O UNL 1 9.309 -1.850 25.260 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 8.103 -2.556 25.048 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 8.114 -3.900 24.365 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 9.095 -4.625 24.313 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 6.901 -4.436 23.794 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 5.719 -3.914 24.284 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 4.512 -4.502 23.906 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 4.522 -5.600 23.043 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 5.708 -6.112 22.531 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 5.701 -2.883 25.174 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 6.905 -5.521 22.901 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 6.875 -2.172 25.500 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 6.546 -1.060 26.474 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 5.174 -0.741 26.698 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 4.747 0.114 27.725 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 5.704 0.699 28.528 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 7.054 0.509 28.260 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 7.483 -0.363 27.253 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 7.940 1.200 29.052 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 7.413 1.660 29.728 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 5.296 1.458 29.584 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 4.861 2.240 29.177 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 8.068 -5.999 22.365 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 7.877 -6.516 21.566 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 3.373 -6.225 22.657 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 3.506 -6.616 21.777 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 9.471 2.781 24.435 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 8.428 3.375 23.664 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 5.889 6.453 25.354 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 6.921 5.616 26.101 0.00 0.00 +0.149 C
ATOM 43 O UNL 1 7.877 5.037 25.202 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 7.374 3.955 24.417 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 6.849 2.816 25.315 0.00 0.00 +0.202 C
ATOM 46 C UNL 1 5.751 3.347 26.248 0.00 0.00 +0.186 C
ATOM 47 C UNL 1 6.334 4.540 27.037 0.00 0.00 +0.174 C
BRANCH 47 48
ATOM 48 O UNL 1 7.378 4.070 27.908 0.00 0.00 -0.387 OA
ATOM 49 H UNL 1 7.492 4.728 28.621 0.00 0.00 +0.210 HD
ENDBRANCH 47 48
BRANCH 45 50
ATOM 50 O UNL 1 6.397 1.685 24.557 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 7.080 1.538 23.868 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 46 52
ATOM 52 O UNL 1 4.542 3.805 25.600 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 3.555 2.812 25.295 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 3.740 2.354 23.943 0.00 0.00 -0.346 OA
ATOM 55 C UNL 1 3.425 3.309 22.928 0.00 0.00 +0.197 C
ATOM 56 C UNL 1 1.995 3.843 23.059 0.00 0.00 +0.171 C
ATOM 57 C UNL 1 1.776 4.391 24.476 0.00 0.00 +0.178 C
ATOM 58 C UNL 1 2.106 3.302 25.513 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 1.169 2.221 25.398 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 0.792 2.279 24.494 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 2.547 5.583 24.673 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 2.466 5.847 25.612 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 1.085 2.768 22.783 0.00 0.00 -0.387 OA
ATOM 64 H UNL 1 0.371 2.804 23.447 0.00 0.00 +0.210 HD
ENDBRANCH 56 63
ENDBRANCH 52 53
ENDBRANCH 46 52
ENDBRANCH 40 44
ENDBRANCH 39 40
ENDBRANCH 1 39
TORSDOF 20
ENDMDL
MODEL 7
REMARK VINA RESULT: -7.5 2.694 3.748
REMARK Name =
REMARK 21 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_52
REMARK 4 A between atoms: C_8 and O_51
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_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_52 and C_53
REMARK 19 A between atoms: C_55 and O_65
REMARK 20 A between atoms: C_57 and O_64
REMARK 21 A between atoms: C_59 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.393 0.314 24.447 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 7.378 1.332 24.547 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 6.754 1.557 23.274 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 7.784 2.336 22.423 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 9.019 1.388 22.286 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 9.561 0.887 23.644 0.00 0.00 +0.177 C
ENDROOT
BRANCH 6 7
ATOM 7 O UNL 1 10.573 -0.092 23.369 0.00 0.00 -0.386 OA
ATOM 8 H UNL 1 11.203 0.286 22.730 0.00 0.00 +0.210 HD
ENDBRANCH 6 7
BRANCH 5 9
ATOM 9 O UNL 1 10.082 1.996 21.544 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 9.942 2.960 21.652 0.00 0.00 +0.210 HD
ENDBRANCH 5 9
BRANCH 4 11
ATOM 11 O UNL 1 7.236 2.661 21.136 0.00 0.00 -0.383 OA
ATOM 12 H UNL 1 6.584 3.373 21.256 0.00 0.00 +0.210 HD
ENDBRANCH 4 11
BRANCH 3 13
ATOM 13 O UNL 1 5.447 2.163 23.449 0.00 0.00 -0.453 OA
BRANCH 13 14
ATOM 14 C UNL 1 5.212 2.669 24.747 0.00 0.00 +0.214 A
ATOM 15 C UNL 1 4.381 1.889 25.733 0.00 0.00 +0.238 A
ATOM 16 O UNL 1 4.202 0.683 25.663 0.00 0.00 -0.283 OA
ATOM 17 C UNL 1 3.810 2.546 26.885 0.00 0.00 +0.109 A
ATOM 18 C UNL 1 4.410 3.731 27.265 0.00 0.00 +0.147 A
ATOM 19 C UNL 1 4.024 4.331 28.464 0.00 0.00 +0.092 A
ATOM 20 C UNL 1 3.043 3.725 29.252 0.00 0.00 +0.124 A
ATOM 21 C UNL 1 2.421 2.546 28.860 0.00 0.00 +0.091 A
ATOM 22 O UNL 1 5.411 4.299 26.536 0.00 0.00 -0.451 OA
ATOM 23 C UNL 1 2.800 1.957 27.664 0.00 0.00 +0.135 A
ATOM 24 C UNL 1 5.761 3.808 25.260 0.00 0.00 +0.181 A
BRANCH 24 25
ATOM 25 C UNL 1 6.869 4.655 24.672 0.00 0.00 +0.025 A
ATOM 26 C UNL 1 8.129 4.679 25.339 0.00 0.00 +0.015 A
ATOM 27 C UNL 1 9.280 5.251 24.776 0.00 0.00 +0.050 A
ATOM 28 C UNL 1 9.173 5.850 23.537 0.00 0.00 +0.158 A
ATOM 29 C UNL 1 7.935 5.956 22.916 0.00 0.00 +0.159 A
ATOM 30 C UNL 1 6.791 5.364 23.462 0.00 0.00 +0.060 A
BRANCH 29 31
ATOM 31 O UNL 1 7.903 6.645 21.727 0.00 0.00 -0.503 OA
ATOM 32 H UNL 1 8.145 7.565 21.929 0.00 0.00 +0.292 HD
ENDBRANCH 29 31
BRANCH 28 33
ATOM 33 O UNL 1 10.303 6.327 22.943 0.00 0.00 -0.503 OA
ATOM 34 H UNL 1 9.978 6.929 22.236 0.00 0.00 +0.292 HD
ENDBRANCH 28 33
ENDBRANCH 24 25
BRANCH 23 35
ATOM 35 O UNL 1 2.160 0.819 27.260 0.00 0.00 -0.506 OA
ATOM 36 H UNL 1 1.857 0.917 26.343 0.00 0.00 +0.292 HD
ENDBRANCH 23 35
BRANCH 20 37
ATOM 37 O UNL 1 2.641 4.258 30.442 0.00 0.00 -0.507 OA
ATOM 38 H UNL 1 1.727 3.980 30.620 0.00 0.00 +0.292 HD
ENDBRANCH 20 37
ENDBRANCH 13 14
ENDBRANCH 3 13
BRANCH 1 39
ATOM 39 C UNL 1 8.744 -0.179 25.856 0.00 0.00 +0.197 C
BRANCH 39 40
ATOM 40 O UNL 1 9.428 -1.424 25.713 0.00 0.00 -0.346 OA
BRANCH 40 44
ATOM 41 C UNL 1 6.856 -4.554 27.251 0.00 0.00 +0.041 C
ATOM 42 C UNL 1 8.296 -4.714 26.773 0.00 0.00 +0.149 C
ATOM 43 O UNL 1 8.987 -3.457 26.763 0.00 0.00 -0.343 OA
ATOM 44 C UNL 1 8.597 -2.574 25.711 0.00 0.00 +0.282 C
ATOM 45 C UNL 1 8.818 -3.225 24.329 0.00 0.00 +0.202 C
ATOM 46 C UNL 1 8.029 -4.539 24.236 0.00 0.00 +0.186 C
ATOM 47 C UNL 1 8.456 -5.436 25.419 0.00 0.00 +0.174 C
BRANCH 47 48
ATOM 48 O UNL 1 9.837 -5.808 25.260 0.00 0.00 -0.387 OA
ATOM 49 H UNL 1 10.365 -5.269 25.880 0.00 0.00 +0.210 HD
ENDBRANCH 47 48
BRANCH 45 50
ATOM 50 O UNL 1 8.497 -2.338 23.249 0.00 0.00 -0.384 OA
ATOM 51 H UNL 1 9.342 -2.181 22.775 0.00 0.00 +0.210 HD
ENDBRANCH 45 50
BRANCH 46 52
ATOM 52 O UNL 1 6.589 -4.413 24.286 0.00 0.00 -0.340 OA
BRANCH 52 53
ATOM 53 C UNL 1 5.876 -4.661 23.069 0.00 0.00 +0.282 C
ATOM 54 O UNL 1 4.646 -3.912 23.074 0.00 0.00 -0.346 OA
ATOM 55 C UNL 1 3.664 -4.359 24.010 0.00 0.00 +0.197 C
ATOM 56 C UNL 1 3.319 -5.840 23.824 0.00 0.00 +0.171 C
ATOM 57 C UNL 1 4.603 -6.679 23.866 0.00 0.00 +0.178 C
ATOM 58 C UNL 1 5.601 -6.160 22.814 0.00 0.00 +0.201 C
BRANCH 58 59
ATOM 59 O UNL 1 5.074 -6.376 21.496 0.00 0.00 -0.384 OA
ATOM 60 H UNL 1 5.745 -6.905 21.015 0.00 0.00 +0.210 HD
ENDBRANCH 58 59
BRANCH 57 61
ATOM 61 O UNL 1 5.155 -6.679 25.188 0.00 0.00 -0.386 OA
ATOM 62 H UNL 1 4.841 -7.482 25.651 0.00 0.00 +0.210 HD
ENDBRANCH 57 61
BRANCH 56 63
ATOM 63 O UNL 1 2.653 -5.992 22.561 0.00 0.00 -0.387 OA
ATOM 64 H UNL 1 3.243 -6.499 21.972 0.00 0.00 +0.210 HD
ENDBRANCH 56 63
ENDBRANCH 52 53
ENDBRANCH 46 52
ENDBRANCH 40 44
ENDBRANCH 39 40
ENDBRANCH 1 39
TORSDOF 20
ENDMDL
MODEL 8
REMARK VINA RESULT: -7.4 2.077 2.519
REMARK Name =
REMARK 21 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_52
REMARK 4 A between atoms: C_8 and O_51
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_14 and C_15
REMARK 8 A between atoms: C_17 and O_50
REMARK 9 A between atoms: C_19 and O_49
REMARK 10 A between atoms: C_21 and O_48
REMARK 11 A between atoms: C_23 and O_26
REMARK 12 A between atoms: O_26 and C_27
REMARK 13 A between atoms: C_28 and C_40
REMARK 14 A between atoms: C_32 and O_39
REMARK 15 A between atoms: C_34 and O_38
REMARK 16 A between atoms: C_42 and O_47
REMARK 17 A between atoms: C_43 and O_46
REMARK 18 A between atoms: O_52 and C_53
REMARK 19 A between atoms: C_55 and O_65
REMARK 20 A between atoms: C_57 and O_64
REMARK 21 A between atoms: C_59 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.222 -0.598 24.412 0.00 0.00 +0.179 C
ATOM 2 O UNL 1 8.039 0.819 24.227 0.00 0.00 -0.331 OA
ATOM 3 C UNL 1 7.628 1.110 22.882 0.00 0.00 +0.340 C
ATOM 4 C UNL 1 8.883 0.918 22.000 0.00 0.00 +0.214 C
ATOM 5 C UNL 1 9.281 -0.585 22.155 0.00 0.00 +0.180 C
ATOM 6 C UNL 1 9.464 -1.022 23.628 0.00 0.00 +0.177 C
ENDROOT
BRANCH 6 7
ATOM 7 O UNL 1 9.660 -2.443 23.634 0.00 0.00 -0.386 OA
ATOM 8 H UNL 1 8.789 -2.875 23.585 0.00 0.00 +0.210 HD
ENDBRANCH 6 7
BRANCH 5 9
ATOM 9 O UNL 1 10.463 -0.907 21.414 0.00 0.00 -0.386 OA
ATOM 10 H UNL 1 10.908 -1.601 21.944 0.00 0.00 +0.210 HD
ENDBRANCH 5 9
BRANCH 4 11
ATOM 11 O UNL 1 8.593 1.236 20.629 0.00 0.00 -0.383 OA
ATOM 12 H UNL 1 7.770 0.779 20.381 0.00 0.00 +0.210 HD
ENDBRANCH 4 11