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docked_129729872.pdbqt
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docked_129729872.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.4 0.000 0.000
REMARK Name =
REMARK 9 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_2 and C_3
REMARK 3 A between atoms: C_2 and O_25
REMARK 4 A between atoms: C_4 and O_24
REMARK 5 A between atoms: C_8 and O_9
REMARK 6 A between atoms: C_11 and C_16
REMARK 7 A between atoms: C_12 and O_15
REMARK 8 A between atoms: C_18 and O_23
REMARK 9 A between atoms: C_19 and O_22
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.848 0.513 22.945 0.00 0.00 +0.064 A
ATOM 2 C UNL 1 7.445 0.564 22.844 0.00 0.00 +0.129 A
ATOM 3 C UNL 1 6.633 -0.518 23.196 0.00 0.00 +0.093 A
ATOM 4 C UNL 1 7.212 -1.699 23.662 0.00 0.00 +0.147 A
ATOM 5 O UNL 1 6.345 -2.707 24.021 0.00 0.00 -0.451 OA
ATOM 6 C UNL 1 6.869 -3.920 24.458 0.00 0.00 +0.181 A
ATOM 7 C UNL 1 8.187 -4.181 24.491 0.00 0.00 +0.208 A
ATOM 8 C UNL 1 9.156 -3.123 24.107 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 10.341 -3.432 24.051 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 8.599 -1.802 23.744 0.00 0.00 +0.110 A
ATOM 11 C UNL 1 9.410 -0.691 23.422 0.00 0.00 +0.140 A
ENDROOT
BRANCH 6 12
ATOM 12 C UNL 1 5.862 -4.972 24.755 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 5.017 -5.467 23.744 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 4.162 -6.549 23.980 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 4.159 -7.158 25.226 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 4.963 -6.674 26.247 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 5.773 -5.572 26.029 0.00 0.00 +0.060 A
BRANCH 15 18
ATOM 18 O UNL 1 3.384 -8.259 25.439 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 2.767 -7.993 26.151 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 4.959 -7.344 27.437 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 5.618 -6.922 28.018 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 6 12
BRANCH 1 23
ATOM 22 C UNL 1 9.737 2.705 23.807 0.00 0.00 +0.043 C
ATOM 23 C UNL 1 9.709 1.733 22.635 0.00 0.00 +0.149 C
BRANCH 23 24
ATOM 24 O UNL 1 9.293 2.441 21.466 0.00 0.00 -0.387 OA
ATOM 25 H UNL 1 9.902 3.201 21.374 0.00 0.00 +0.210 HD
ENDBRANCH 23 24
ENDBRANCH 1 23
BRANCH 2 26
ATOM 26 O UNL 1 6.859 1.722 22.398 0.00 0.00 -0.506 OA
ATOM 27 H UNL 1 7.448 2.475 22.585 0.00 0.00 +0.292 HD
ENDBRANCH 2 26
BRANCH 7 28
ATOM 28 O UNL 1 8.709 -5.438 24.754 0.00 0.00 -0.501 OA
ATOM 29 H UNL 1 9.497 -5.510 24.177 0.00 0.00 +0.292 HD
ENDBRANCH 7 28
BRANCH 11 30
ATOM 30 O UNL 1 10.757 -0.804 23.653 0.00 0.00 -0.505 OA
ATOM 31 H UNL 1 10.958 -1.377 24.408 0.00 0.00 +0.292 HD
ENDBRANCH 11 30
TORSDOF 8
ENDMDL
MODEL 2
REMARK VINA RESULT: -7.3 1.401 2.948
REMARK Name =
REMARK 9 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_2 and C_3
REMARK 3 A between atoms: C_2 and O_25
REMARK 4 A between atoms: C_4 and O_24
REMARK 5 A between atoms: C_8 and O_9
REMARK 6 A between atoms: C_11 and C_16
REMARK 7 A between atoms: C_12 and O_15
REMARK 8 A between atoms: C_18 and O_23
REMARK 9 A between atoms: C_19 and O_22
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 9.213 -0.098 22.677 0.00 0.00 +0.064 A
ATOM 2 C UNL 1 9.726 -1.387 22.434 0.00 0.00 +0.129 A
ATOM 3 C UNL 1 9.001 -2.545 22.731 0.00 0.00 +0.093 A
ATOM 4 C UNL 1 7.728 -2.444 23.293 0.00 0.00 +0.147 A
ATOM 5 O UNL 1 7.064 -3.628 23.525 0.00 0.00 -0.451 OA
ATOM 6 C UNL 1 5.806 -3.587 24.118 0.00 0.00 +0.181 A
ATOM 7 C UNL 1 5.226 -2.448 24.533 0.00 0.00 +0.208 A
ATOM 8 C UNL 1 5.910 -1.150 24.305 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 5.398 -0.146 24.789 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.199 -1.188 23.582 0.00 0.00 +0.110 A
ATOM 11 C UNL 1 7.922 -0.021 23.243 0.00 0.00 +0.140 A
ENDROOT
BRANCH 6 12
ATOM 12 C UNL 1 5.196 -4.914 24.397 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 5.429 -5.571 25.619 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 4.755 -6.753 25.946 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 3.826 -7.277 25.059 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 3.598 -6.663 23.836 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 4.301 -5.521 23.491 0.00 0.00 +0.060 A
BRANCH 15 18
ATOM 18 O UNL 1 3.112 -8.385 25.404 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 3.385 -9.067 24.756 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 2.635 -7.193 23.024 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 2.622 -6.671 22.201 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 6 12
BRANCH 1 23
ATOM 22 C UNL 1 10.459 1.935 23.485 0.00 0.00 +0.043 C
ATOM 23 C UNL 1 9.986 1.151 22.268 0.00 0.00 +0.149 C
BRANCH 23 24
ATOM 24 O UNL 1 9.242 2.029 21.423 0.00 0.00 -0.387 OA
ATOM 25 H UNL 1 8.319 1.706 21.435 0.00 0.00 +0.210 HD
ENDBRANCH 23 24
ENDBRANCH 1 23
BRANCH 2 26
ATOM 26 O UNL 1 10.972 -1.504 21.872 0.00 0.00 -0.506 OA
ATOM 27 H UNL 1 11.516 -0.739 22.130 0.00 0.00 +0.292 HD
ENDBRANCH 2 26
BRANCH 7 28
ATOM 28 O UNL 1 4.058 -2.415 25.279 0.00 0.00 -0.501 OA
ATOM 29 H UNL 1 3.557 -3.208 24.998 0.00 0.00 +0.292 HD
ENDBRANCH 7 28
BRANCH 11 30
ATOM 30 O UNL 1 7.295 1.184 23.422 0.00 0.00 -0.505 OA
ATOM 31 H UNL 1 7.299 1.472 24.347 0.00 0.00 +0.292 HD
ENDBRANCH 11 30
TORSDOF 8
ENDMDL
MODEL 3
REMARK VINA RESULT: -7.1 2.110 7.719
REMARK Name =
REMARK 9 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_2 and C_3
REMARK 3 A between atoms: C_2 and O_25
REMARK 4 A between atoms: C_4 and O_24
REMARK 5 A between atoms: C_8 and O_9
REMARK 6 A between atoms: C_11 and C_16
REMARK 7 A between atoms: C_12 and O_15
REMARK 8 A between atoms: C_18 and O_23
REMARK 9 A between atoms: C_19 and O_22
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.953 -4.880 27.789 0.00 0.00 +0.064 A
ATOM 2 C UNL 1 5.391 -3.590 27.820 0.00 0.00 +0.129 A
ATOM 3 C UNL 1 5.898 -2.537 27.053 0.00 0.00 +0.093 A
ATOM 4 C UNL 1 7.001 -2.748 26.226 0.00 0.00 +0.147 A
ATOM 5 O UNL 1 7.421 -1.672 25.476 0.00 0.00 -0.451 OA
ATOM 6 C UNL 1 8.540 -1.817 24.661 0.00 0.00 +0.181 A
ATOM 7 C UNL 1 9.272 -2.943 24.612 0.00 0.00 +0.208 A
ATOM 8 C UNL 1 8.857 -4.125 25.408 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 9.606 -5.096 25.417 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.609 -4.002 26.193 0.00 0.00 +0.110 A
ATOM 11 C UNL 1 7.067 -5.070 26.942 0.00 0.00 +0.140 A
ENDROOT
BRANCH 6 12
ATOM 12 C UNL 1 8.963 -0.585 23.945 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 9.916 0.284 24.508 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 10.421 1.372 23.786 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 9.988 1.588 22.486 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 9.030 0.762 21.918 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 8.494 -0.285 22.649 0.00 0.00 +0.060 A
BRANCH 15 18
ATOM 18 O UNL 1 10.532 2.600 21.752 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 11.229 2.976 22.328 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 8.680 0.989 20.616 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 9.381 1.531 20.211 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 6 12
BRANCH 1 23
ATOM 22 C UNL 1 6.046 -6.253 29.897 0.00 0.00 +0.043 C
ATOM 23 C UNL 1 5.332 -6.033 28.569 0.00 0.00 +0.149 C
BRANCH 23 24
ATOM 24 O UNL 1 5.320 -7.267 27.849 0.00 0.00 -0.387 OA
ATOM 25 H UNL 1 5.296 -7.031 26.900 0.00 0.00 +0.210 HD
ENDBRANCH 23 24
ENDBRANCH 1 23
BRANCH 2 26
ATOM 26 O UNL 1 4.299 -3.367 28.620 0.00 0.00 -0.506 OA
ATOM 27 H UNL 1 3.560 -3.043 28.076 0.00 0.00 +0.292 HD
ENDBRANCH 2 26
BRANCH 7 28
ATOM 28 O UNL 1 10.482 -3.037 23.942 0.00 0.00 -0.501 OA
ATOM 29 H UNL 1 10.792 -3.951 24.108 0.00 0.00 +0.292 HD
ENDBRANCH 7 28
BRANCH 11 30
ATOM 30 O UNL 1 7.620 -6.311 26.763 0.00 0.00 -0.505 OA
ATOM 31 H UNL 1 6.958 -6.988 26.558 0.00 0.00 +0.292 HD
ENDBRANCH 11 30
TORSDOF 8
ENDMDL
MODEL 4
REMARK VINA RESULT: -7.1 1.709 3.105
REMARK Name =
REMARK 9 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_2 and C_3
REMARK 3 A between atoms: C_2 and O_25
REMARK 4 A between atoms: C_4 and O_24
REMARK 5 A between atoms: C_8 and O_9
REMARK 6 A between atoms: C_11 and C_16
REMARK 7 A between atoms: C_12 and O_15
REMARK 8 A between atoms: C_18 and O_23
REMARK 9 A between atoms: C_19 and O_22
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.856 -0.232 22.425 0.00 0.00 +0.064 A
ATOM 2 C UNL 1 9.537 -1.450 22.613 0.00 0.00 +0.129 A
ATOM 3 C UNL 1 9.023 -2.475 23.413 0.00 0.00 +0.093 A
ATOM 4 C UNL 1 7.799 -2.304 24.060 0.00 0.00 +0.147 A
ATOM 5 O UNL 1 7.343 -3.371 24.802 0.00 0.00 -0.451 OA
ATOM 6 C UNL 1 6.145 -3.242 25.498 0.00 0.00 +0.181 A
ATOM 7 C UNL 1 5.434 -2.102 25.532 0.00 0.00 +0.208 A
ATOM 8 C UNL 1 5.893 -0.926 24.750 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 5.276 0.125 24.888 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.111 -1.100 23.928 0.00 0.00 +0.110 A
ATOM 11 C UNL 1 7.618 -0.084 23.088 0.00 0.00 +0.140 A
ENDROOT
BRANCH 6 12
ATOM 12 C UNL 1 5.768 -4.416 26.329 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 5.140 -5.535 25.752 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 4.903 -6.697 26.496 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 5.312 -6.754 27.820 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 5.909 -5.655 28.420 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 6.098 -4.488 27.699 0.00 0.00 +0.060 A
BRANCH 15 18
ATOM 18 O UNL 1 5.153 -7.909 28.527 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 4.401 -8.362 28.094 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 6.338 -5.786 29.711 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 6.342 -4.898 30.113 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 6 12
BRANCH 1 23
ATOM 22 C UNL 1 10.183 1.900 22.239 0.00 0.00 +0.043 C
ATOM 23 C UNL 1 9.395 0.838 21.482 0.00 0.00 +0.149 C
BRANCH 23 24
ATOM 24 O UNL 1 8.379 1.486 20.716 0.00 0.00 -0.387 OA
ATOM 25 H UNL 1 7.600 1.564 21.302 0.00 0.00 +0.210 HD
ENDBRANCH 23 24
ENDBRANCH 1 23
BRANCH 2 26
ATOM 26 O UNL 1 10.737 -1.638 21.976 0.00 0.00 -0.506 OA
ATOM 27 H UNL 1 10.627 -1.468 21.023 0.00 0.00 +0.292 HD
ENDBRANCH 2 26
BRANCH 7 28
ATOM 28 O UNL 1 4.339 -1.910 26.361 0.00 0.00 -0.501 OA
ATOM 29 H UNL 1 4.026 -1.004 26.159 0.00 0.00 +0.292 HD
ENDBRANCH 7 28
BRANCH 11 30
ATOM 30 O UNL 1 6.833 1.021 22.887 0.00 0.00 -0.505 OA
ATOM 31 H UNL 1 5.915 0.792 22.678 0.00 0.00 +0.292 HD
ENDBRANCH 11 30
TORSDOF 8
ENDMDL
MODEL 5
REMARK VINA RESULT: -6.9 1.721 7.930
REMARK Name =
REMARK 9 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_2 and C_3
REMARK 3 A between atoms: C_2 and O_25
REMARK 4 A between atoms: C_4 and O_24
REMARK 5 A between atoms: C_8 and O_9
REMARK 6 A between atoms: C_11 and C_16
REMARK 7 A between atoms: C_12 and O_15
REMARK 8 A between atoms: C_18 and O_23
REMARK 9 A between atoms: C_19 and O_22
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.723 -5.456 26.102 0.00 0.00 +0.064 A
ATOM 2 C UNL 1 6.029 -4.531 27.119 0.00 0.00 +0.129 A
ATOM 3 C UNL 1 6.708 -3.337 26.860 0.00 0.00 +0.093 A
ATOM 4 C UNL 1 7.110 -3.034 25.559 0.00 0.00 +0.147 A
ATOM 5 O UNL 1 7.742 -1.824 25.379 0.00 0.00 -0.451 OA
ATOM 6 C UNL 1 8.197 -1.487 24.107 0.00 0.00 +0.181 A
ATOM 7 C UNL 1 8.103 -2.312 23.051 0.00 0.00 +0.208 A
ATOM 8 C UNL 1 7.432 -3.627 23.203 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 7.458 -4.393 22.245 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 6.857 -3.939 24.530 0.00 0.00 +0.110 A
ATOM 11 C UNL 1 6.137 -5.126 24.793 0.00 0.00 +0.140 A
ENDROOT
BRANCH 6 12
ATOM 12 C UNL 1 8.931 -0.197 24.021 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 10.221 -0.064 24.567 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 10.973 1.100 24.374 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 10.447 2.135 23.615 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 9.168 2.040 23.089 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 8.404 0.908 23.321 0.00 0.00 +0.060 A
BRANCH 15 18
ATOM 18 O UNL 1 11.204 3.239 23.361 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 11.063 3.421 22.409 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 8.720 3.067 22.306 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 7.866 3.365 22.668 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 6 12
BRANCH 1 23
ATOM 22 C UNL 1 3.416 -6.410 26.428 0.00 0.00 +0.043 C
ATOM 23 C UNL 1 4.909 -6.712 26.393 0.00 0.00 +0.149 C
BRANCH 23 24
ATOM 24 O UNL 1 5.272 -7.355 27.615 0.00 0.00 -0.387 OA
ATOM 25 H UNL 1 6.222 -7.167 27.753 0.00 0.00 +0.210 HD
ENDBRANCH 23 24
ENDBRANCH 1 23
BRANCH 2 26
ATOM 26 O UNL 1 5.631 -4.809 28.402 0.00 0.00 -0.506 OA
ATOM 27 H UNL 1 5.767 -4.023 28.960 0.00 0.00 +0.292 HD
ENDBRANCH 2 26
BRANCH 7 28
ATOM 28 O UNL 1 8.708 -2.059 21.829 0.00 0.00 -0.501 OA
ATOM 29 H UNL 1 9.238 -1.247 21.974 0.00 0.00 +0.292 HD
ENDBRANCH 7 28
BRANCH 11 30
ATOM 30 O UNL 1 5.798 -5.910 23.721 0.00 0.00 -0.505 OA
ATOM 31 H UNL 1 5.304 -5.423 23.046 0.00 0.00 +0.292 HD
ENDBRANCH 11 30
TORSDOF 8
ENDMDL
MODEL 6
REMARK VINA RESULT: -6.9 2.120 3.430
REMARK Name =
REMARK 9 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_2 and C_3
REMARK 3 A between atoms: C_2 and O_25
REMARK 4 A between atoms: C_4 and O_24
REMARK 5 A between atoms: C_8 and O_9
REMARK 6 A between atoms: C_11 and C_16
REMARK 7 A between atoms: C_12 and O_15
REMARK 8 A between atoms: C_18 and O_23
REMARK 9 A between atoms: C_19 and O_22
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.107 3.374 22.967 0.00 0.00 +0.064 A
ATOM 2 C UNL 1 6.829 2.946 22.558 0.00 0.00 +0.129 A
ATOM 3 C UNL 1 6.464 1.597 22.548 0.00 0.00 +0.093 A
ATOM 4 C UNL 1 7.381 0.625 22.947 0.00 0.00 +0.147 A
ATOM 5 O UNL 1 6.936 -0.679 22.942 0.00 0.00 -0.451 OA
ATOM 6 C UNL 1 7.821 -1.692 23.297 0.00 0.00 +0.181 A
ATOM 7 C UNL 1 9.114 -1.469 23.589 0.00 0.00 +0.208 A
ATOM 8 C UNL 1 9.636 -0.079 23.601 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 10.841 0.074 23.770 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 8.667 1.004 23.326 0.00 0.00 +0.110 A
ATOM 11 C UNL 1 9.017 2.373 23.370 0.00 0.00 +0.140 A
ENDROOT
BRANCH 6 12
ATOM 12 C UNL 1 7.276 -3.071 23.193 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 6.895 -3.784 24.345 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 6.257 -5.026 24.250 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 5.978 -5.556 23.000 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 6.366 -4.886 21.850 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 7.042 -3.681 21.943 0.00 0.00 +0.060 A
BRANCH 15 18
ATOM 18 O UNL 1 5.289 -6.729 22.901 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 4.427 -6.545 23.327 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 6.019 -5.430 20.645 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 6.259 -6.374 20.665 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 6 12
BRANCH 1 23
ATOM 22 C UNL 1 7.926 5.480 24.334 0.00 0.00 +0.043 C
ATOM 23 C UNL 1 8.455 4.856 23.050 0.00 0.00 +0.149 C
BRANCH 23 24
ATOM 24 O UNL 1 7.973 5.618 21.942 0.00 0.00 -0.387 OA
ATOM 25 H UNL 1 7.020 5.766 22.105 0.00 0.00 +0.210 HD
ENDBRANCH 23 24
ENDBRANCH 1 23
BRANCH 2 26
ATOM 26 O UNL 1 5.911 3.890 22.172 0.00 0.00 -0.506 OA
ATOM 27 H UNL 1 5.311 3.505 21.509 0.00 0.00 +0.292 HD
ENDBRANCH 2 26
BRANCH 7 28
ATOM 28 O UNL 1 10.041 -2.484 23.769 0.00 0.00 -0.501 OA
ATOM 29 H UNL 1 9.637 -3.272 23.349 0.00 0.00 +0.292 HD
ENDBRANCH 7 28
BRANCH 11 30
ATOM 30 O UNL 1 10.247 2.695 23.881 0.00 0.00 -0.505 OA
ATOM 31 H UNL 1 10.226 3.495 24.426 0.00 0.00 +0.292 HD
ENDBRANCH 11 30
TORSDOF 8
ENDMDL
MODEL 7
REMARK VINA RESULT: -6.9 2.483 8.181
REMARK Name =
REMARK 9 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_2 and C_3
REMARK 3 A between atoms: C_2 and O_25
REMARK 4 A between atoms: C_4 and O_24
REMARK 5 A between atoms: C_8 and O_9
REMARK 6 A between atoms: C_11 and C_16
REMARK 7 A between atoms: C_12 and O_15
REMARK 8 A between atoms: C_18 and O_23
REMARK 9 A between atoms: C_19 and O_22
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.867 -4.837 27.586 0.00 0.00 +0.064 A
ATOM 2 C UNL 1 7.210 -4.932 27.173 0.00 0.00 +0.129 A
ATOM 3 C UNL 1 7.837 -3.919 26.441 0.00 0.00 +0.093 A
ATOM 4 C UNL 1 7.126 -2.771 26.093 0.00 0.00 +0.147 A
ATOM 5 O UNL 1 7.822 -1.804 25.402 0.00 0.00 -0.451 OA
ATOM 6 C UNL 1 7.152 -0.653 24.999 0.00 0.00 +0.181 A
ATOM 7 C UNL 1 5.837 -0.461 25.197 0.00 0.00 +0.208 A
ATOM 8 C UNL 1 5.049 -1.480 25.934 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 3.835 -1.318 26.005 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 5.785 -2.654 26.453 0.00 0.00 +0.110 A
ATOM 11 C UNL 1 5.169 -3.664 27.225 0.00 0.00 +0.140 A
ENDROOT
BRANCH 6 12
ATOM 12 C UNL 1 7.963 0.301 24.197 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 8.940 1.108 24.808 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 9.799 1.908 24.047 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 9.699 1.893 22.664 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 8.728 1.126 22.038 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 7.845 0.372 22.793 0.00 0.00 +0.060 A
BRANCH 15 18
ATOM 18 O UNL 1 10.582 2.612 21.914 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 11.443 2.493 22.365 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 8.709 1.109 20.671 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 9.066 0.250 20.381 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 6 12
BRANCH 1 23
ATOM 22 C UNL 1 5.635 -5.765 29.915 0.00 0.00 +0.043 C
ATOM 23 C UNL 1 5.228 -5.916 28.455 0.00 0.00 +0.149 C
BRANCH 23 24
ATOM 24 O UNL 1 5.537 -7.244 28.032 0.00 0.00 -0.387 OA
ATOM 25 H UNL 1 6.381 -7.482 28.466 0.00 0.00 +0.210 HD
ENDBRANCH 23 24
ENDBRANCH 1 23
BRANCH 2 26
ATOM 26 O UNL 1 7.926 -6.051 27.516 0.00 0.00 -0.506 OA
ATOM 27 H UNL 1 8.808 -6.008 27.106 0.00 0.00 +0.292 HD
ENDBRANCH 2 26
BRANCH 7 28
ATOM 28 O UNL 1 5.129 0.596 24.646 0.00 0.00 -0.501 OA
ATOM 29 H UNL 1 5.562 0.767 23.784 0.00 0.00 +0.292 HD
ENDBRANCH 7 28
BRANCH 11 30
ATOM 30 O UNL 1 3.893 -3.432 27.667 0.00 0.00 -0.505 OA
ATOM 31 H UNL 1 3.681 -2.488 27.714 0.00 0.00 +0.292 HD
ENDBRANCH 11 30
TORSDOF 8
ENDMDL
MODEL 8
REMARK VINA RESULT: -6.9 2.040 7.741
REMARK Name =
REMARK 9 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_2 and C_3
REMARK 3 A between atoms: C_2 and O_25
REMARK 4 A between atoms: C_4 and O_24
REMARK 5 A between atoms: C_8 and O_9
REMARK 6 A between atoms: C_11 and C_16
REMARK 7 A between atoms: C_12 and O_15
REMARK 8 A between atoms: C_18 and O_23
REMARK 9 A between atoms: C_19 and O_22
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 3.295 -6.608 24.598 0.00 0.00 +0.064 A
ATOM 2 C UNL 1 3.276 -5.611 23.604 0.00 0.00 +0.129 A
ATOM 3 C UNL 1 4.305 -4.673 23.470 0.00 0.00 +0.093 A
ATOM 4 C UNL 1 5.393 -4.706 24.342 0.00 0.00 +0.147 A
ATOM 5 O UNL 1 6.382 -3.772 24.124 0.00 0.00 -0.451 OA
ATOM 6 C UNL 1 7.473 -3.736 24.987 0.00 0.00 +0.181 A
ATOM 7 C UNL 1 7.584 -4.532 26.064 0.00 0.00 +0.208 A
ATOM 8 C UNL 1 6.538 -5.549 26.338 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 6.622 -6.184 27.384 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 5.433 -5.655 25.361 0.00 0.00 +0.110 A
ATOM 11 C UNL 1 4.408 -6.623 25.466 0.00 0.00 +0.140 A
ENDROOT
BRANCH 6 12
ATOM 12 C UNL 1 8.453 -2.650 24.720 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 9.384 -2.762 23.671 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 10.218 -1.692 23.326 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 10.114 -0.495 24.017 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 9.223 -0.368 25.072 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 8.432 -1.441 25.447 0.00 0.00 +0.060 A
BRANCH 15 18
ATOM 18 O UNL 1 10.870 0.574 23.637 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 11.613 0.183 23.133 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 9.125 0.851 25.684 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 9.970 1.318 25.551 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 6 12
BRANCH 1 23
ATOM 22 C UNL 1 1.129 -7.293 25.683 0.00 0.00 +0.043 C
ATOM 23 C UNL 1 2.204 -7.671 24.673 0.00 0.00 +0.149 C
BRANCH 23 24
ATOM 24 O UNL 1 2.697 -8.971 24.998 0.00 0.00 -0.387 OA
ATOM 25 H UNL 1 3.261 -8.861 25.790 0.00 0.00 +0.210 HD
ENDBRANCH 23 24
ENDBRANCH 1 23
BRANCH 2 26
ATOM 26 O UNL 1 2.218 -5.571 22.731 0.00 0.00 -0.506 OA
ATOM 27 H UNL 1 1.454 -6.027 23.128 0.00 0.00 +0.292 HD
ENDBRANCH 2 26
BRANCH 7 28
ATOM 28 O UNL 1 8.575 -4.383 27.023 0.00 0.00 -0.501 OA
ATOM 29 H UNL 1 9.012 -5.258 27.071 0.00 0.00 +0.292 HD
ENDBRANCH 7 28
BRANCH 11 30
ATOM 30 O UNL 1 4.569 -7.615 26.398 0.00 0.00 -0.505 OA
ATOM 31 H UNL 1 5.485 -7.926 26.456 0.00 0.00 +0.292 HD
ENDBRANCH 11 30
TORSDOF 8
ENDMDL
MODEL 9
REMARK VINA RESULT: -6.6 2.216 3.219
REMARK Name =
REMARK 9 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_2 and C_3
REMARK 3 A between atoms: C_2 and O_25
REMARK 4 A between atoms: C_4 and O_24
REMARK 5 A between atoms: C_8 and O_9
REMARK 6 A between atoms: C_11 and C_16
REMARK 7 A between atoms: C_12 and O_15
REMARK 8 A between atoms: C_18 and O_23
REMARK 9 A between atoms: C_19 and O_22
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 9.305 2.457 23.707 0.00 0.00 +0.064 A
ATOM 2 C UNL 1 9.464 1.696 22.533 0.00 0.00 +0.129 A
ATOM 3 C UNL 1 8.888 0.431 22.381 0.00 0.00 +0.093 A
ATOM 4 C UNL 1 8.130 -0.116 23.416 0.00 0.00 +0.147 A
ATOM 5 O UNL 1 7.567 -1.351 23.178 0.00 0.00 -0.451 OA
ATOM 6 C UNL 1 6.831 -1.960 24.190 0.00 0.00 +0.181 A
ATOM 7 C UNL 1 6.690 -1.429 25.417 0.00 0.00 +0.208 A
ATOM 8 C UNL 1 7.285 -0.103 25.717 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 7.223 0.299 26.874 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 7.978 0.589 24.608 0.00 0.00 +0.110 A
ATOM 11 C UNL 1 8.531 1.883 24.739 0.00 0.00 +0.140 A
ENDROOT
BRANCH 6 12
ATOM 12 C UNL 1 6.323 -3.320 23.869 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 7.116 -4.459 24.102 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 6.599 -5.748 23.932 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 5.277 -5.908 23.545 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 4.483 -4.802 23.283 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 5.007 -3.526 23.404 0.00 0.00 +0.060 A
BRANCH 15 18
ATOM 18 O UNL 1 4.747 -7.160 23.451 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 5.524 -7.757 23.434 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 3.173 -5.017 22.956 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 2.924 -4.359 22.282 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 6 12
BRANCH 1 23
ATOM 22 C UNL 1 8.880 4.907 23.314 0.00 0.00 +0.043 C
ATOM 23 C UNL 1 9.872 3.868 23.819 0.00 0.00 +0.149 C
BRANCH 23 24
ATOM 24 O UNL 1 11.107 4.042 23.123 0.00 0.00 -0.387 OA
ATOM 25 H UNL 1 10.963 3.699 22.218 0.00 0.00 +0.210 HD
ENDBRANCH 23 24
ENDBRANCH 1 23
BRANCH 2 26
ATOM 26 O UNL 1 10.198 2.224 21.501 0.00 0.00 -0.506 OA
ATOM 27 H UNL 1 9.649 2.857 21.005 0.00 0.00 +0.292 HD
ENDBRANCH 2 26
BRANCH 7 28
ATOM 28 O UNL 1 6.112 -2.108 26.478 0.00 0.00 -0.501 OA
ATOM 29 H UNL 1 5.237 -1.684 26.602 0.00 0.00 +0.292 HD
ENDBRANCH 7 28
BRANCH 11 30
ATOM 30 O UNL 1 8.233 2.585 25.878 0.00 0.00 -0.505 OA
ATOM 31 H UNL 1 7.308 2.872 25.907 0.00 0.00 +0.292 HD
ENDBRANCH 11 30
TORSDOF 8
ENDMDL