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docked_11751616.pdbqt
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docked_11751616.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.3 0.000 0.000
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_35
REMARK 9 A between atoms: C_24 and O_34
REMARK 10 A between atoms: C_26 and O_33
REMARK 11 A between atoms: C_28 and C_31
REMARK 12 A between atoms: C_31 and O_32
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.113 -1.632 25.274 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 5.591 -2.675 26.037 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 5.318 -3.881 25.447 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.278 -4.044 24.065 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 4.881 -5.269 23.528 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 4.584 -6.346 24.360 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 4.693 -6.190 25.738 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 5.717 -2.911 23.240 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 5.613 -2.979 22.020 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 5.048 -4.962 26.290 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 6.324 -1.731 23.933 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.757 0.789 25.870 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 6.407 -0.438 26.129 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 7.350 -0.464 27.171 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 7.573 0.665 27.950 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 6.956 1.870 27.651 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 6.044 1.945 26.611 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.415 0.574 29.021 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 9.257 0.240 28.653 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 7.295 2.963 28.395 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 6.680 3.014 29.149 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 4.766 -5.487 22.183 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 5.604 -5.888 21.860 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 4.446 -7.224 26.593 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 4.740 -6.973 27.487 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.001 -0.828 23.117 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 8.430 -1.015 23.070 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 9.062 -0.201 24.056 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 9.820 0.963 23.722 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 10.182 1.190 22.237 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 9.164 0.572 21.285 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 8.978 -0.891 21.643 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 10.354 2.581 21.922 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 9.481 3.004 22.073 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 7.960 1.346 21.300 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 7.180 0.757 21.316 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 10.248 -1.560 21.521 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 10.134 -2.394 21.031 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 9.207 2.193 24.416 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 8.018 2.640 23.771 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 7.330 2.709 24.469 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 2
REMARK VINA RESULT: -6.6 1.708 5.027
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_35
REMARK 9 A between atoms: C_24 and O_34
REMARK 10 A between atoms: C_26 and O_33
REMARK 11 A between atoms: C_28 and C_31
REMARK 12 A between atoms: C_31 and O_32
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.917 -1.600 24.123 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.829 -2.495 23.059 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.090 -3.641 23.190 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.639 -4.101 24.425 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.991 -5.334 24.505 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.738 -6.079 23.355 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 6.135 -5.577 22.120 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 6.828 -3.217 25.582 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 6.527 -3.619 26.702 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 6.819 -4.367 22.028 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.338 -1.832 25.333 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 9.938 -0.118 24.375 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 8.705 -0.386 23.739 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 8.250 0.545 22.789 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 9.028 1.647 22.451 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 10.213 1.913 23.118 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 10.679 1.036 24.085 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 8.606 2.471 21.448 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 9.062 3.321 21.611 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 10.877 3.064 22.805 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 11.747 2.818 22.443 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 5.569 -5.875 25.688 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 6.183 -6.603 25.933 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 5.880 -6.252 20.962 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 6.479 -5.927 20.267 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.211 -0.937 26.393 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 5.899 -0.353 26.531 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 5.752 0.738 25.625 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 5.732 2.100 26.058 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.601 2.377 27.572 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 6.178 1.254 28.425 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 5.553 -0.062 27.998 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 6.198 3.627 27.953 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 5.944 4.272 27.259 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 7.608 1.283 28.358 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 7.916 0.848 27.539 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 4.127 0.025 28.180 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 3.915 0.793 28.741 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 6.873 2.874 25.373 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 8.148 2.554 25.921 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 8.092 2.733 26.885 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 3
REMARK VINA RESULT: -6.4 2.793 8.415
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_35
REMARK 9 A between atoms: C_24 and O_34
REMARK 10 A between atoms: C_26 and O_33
REMARK 11 A between atoms: C_28 and C_31
REMARK 12 A between atoms: C_31 and O_32
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 9.033 1.829 23.875 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 10.289 2.173 23.380 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 10.764 3.446 23.553 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 9.948 4.499 23.959 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 10.467 5.794 24.005 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 11.808 6.032 23.707 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 12.628 4.962 23.367 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 8.579 4.168 24.375 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 7.800 5.074 24.655 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 12.116 3.670 23.278 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 8.210 2.723 24.489 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 9.758 -0.583 23.860 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 8.745 0.377 23.645 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 7.505 -0.086 23.172 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 7.279 -1.445 22.994 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 8.301 -2.366 23.170 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 9.548 -1.945 23.603 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 6.031 -1.868 22.639 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 5.511 -1.844 23.467 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 8.039 -3.674 22.883 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 7.400 -4.002 23.540 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 9.713 6.884 24.341 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 10.081 7.670 23.879 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 13.954 5.139 23.100 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 14.093 5.094 22.138 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.027 2.449 25.173 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 7.199 2.153 26.574 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 7.271 0.742 26.770 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 6.213 -0.006 27.370 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.075 0.776 28.063 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 4.861 2.158 27.457 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 6.184 2.903 27.446 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 3.833 0.052 28.062 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 3.685 -0.230 27.134 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 4.240 2.031 26.173 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 3.411 1.518 26.249 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 6.658 3.017 28.802 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 7.180 2.227 29.034 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 5.726 -1.088 26.388 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 4.899 -0.551 25.360 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 4.914 -1.199 24.622 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 4
REMARK VINA RESULT: -6.4 2.063 6.730
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_35
REMARK 9 A between atoms: C_24 and O_34
REMARK 10 A between atoms: C_26 and O_33
REMARK 11 A between atoms: C_28 and C_31
REMARK 12 A between atoms: C_31 and O_32
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.642 -1.892 25.096 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.812 -0.607 25.606 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 8.271 0.395 24.792 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 8.839 0.143 23.547 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 9.391 1.197 22.816 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 9.325 2.504 23.295 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 8.695 2.750 24.511 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 8.771 -1.234 23.042 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 9.337 -1.518 21.991 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 8.175 1.705 25.269 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.964 -2.228 23.817 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.867 -2.452 26.793 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 7.062 -2.807 26.130 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 7.684 -4.007 26.516 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 7.096 -4.834 27.466 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 5.945 -4.445 28.135 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 5.321 -3.252 27.806 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 7.670 -6.042 27.737 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 8.584 -5.831 28.013 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 5.476 -5.258 29.125 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 5.070 -6.036 28.705 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 10.013 1.019 21.611 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 10.245 0.067 21.519 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 8.575 4.016 25.005 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 9.464 4.380 25.165 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.671 -3.419 23.158 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 6.545 -3.347 22.259 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 5.335 -3.206 23.001 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 4.383 -4.264 23.127 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 4.548 -5.500 22.216 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 6.000 -5.746 21.820 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 6.569 -4.474 21.218 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 4.002 -6.692 22.805 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 4.528 -6.861 23.615 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 6.728 -6.250 22.945 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 6.109 -6.545 23.642 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 5.786 -4.121 20.062 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 5.007 -3.605 20.339 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 4.184 -4.602 24.616 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 5.051 -5.644 25.054 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 4.494 -6.447 25.157 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 5
REMARK VINA RESULT: -6.3 2.181 7.809
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_35
REMARK 9 A between atoms: C_24 and O_34
REMARK 10 A between atoms: C_26 and O_33
REMARK 11 A between atoms: C_28 and C_31
REMARK 12 A between atoms: C_31 and O_32
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.604 -1.649 23.383 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.610 -1.042 22.634 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.901 0.282 22.830 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 7.064 1.133 23.547 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 7.360 2.495 23.613 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 8.515 3.000 23.019 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 9.377 2.129 22.363 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 5.928 0.523 24.251 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 5.115 1.245 24.820 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 9.076 0.774 22.254 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 5.841 -0.970 24.283 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 7.681 -3.872 22.889 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 6.506 -3.109 23.064 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 5.275 -3.765 22.883 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 5.234 -5.126 22.608 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 6.401 -5.846 22.398 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 7.633 -5.228 22.535 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 4.023 -5.753 22.546 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 3.741 -5.665 21.613 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 6.286 -7.157 22.035 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 6.654 -7.699 22.754 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 6.556 3.399 24.252 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 5.844 3.674 23.631 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 10.537 2.569 21.796 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 11.045 3.069 22.460 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 4.945 -1.508 25.204 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 5.436 -1.562 26.559 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 6.545 -2.455 26.641 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 6.458 -3.735 27.272 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.201 -4.042 28.116 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 3.972 -3.277 27.637 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 4.306 -1.798 27.569 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 4.905 -5.447 28.166 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 5.663 -5.867 28.626 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 3.506 -3.839 26.405 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 3.384 -4.804 26.499 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 4.692 -1.353 28.884 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 4.333 -0.462 29.046 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 6.818 -4.834 26.256 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 7.613 -5.865 26.835 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 8.550 -5.629 26.656 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 6
REMARK VINA RESULT: -6.3 2.002 2.811
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_35
REMARK 9 A between atoms: C_24 and O_34
REMARK 10 A between atoms: C_26 and O_33
REMARK 11 A between atoms: C_28 and C_31
REMARK 12 A between atoms: C_31 and O_32
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.946 -0.249 24.428 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 5.176 -1.279 24.965 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 5.495 -2.582 24.691 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.386 -2.937 23.683 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 6.581 -4.285 23.379 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.937 -5.278 24.114 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 5.100 -4.912 25.162 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 7.125 -1.852 23.024 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 7.853 -2.111 22.071 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 4.865 -3.571 25.452 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 6.992 -0.470 23.585 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 5.242 1.291 26.293 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 5.471 1.085 24.915 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 5.192 2.155 24.045 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 4.773 3.381 24.546 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 4.513 3.548 25.898 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 4.744 2.507 26.783 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 4.616 4.429 23.685 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 4.103 4.065 22.936 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 4.009 4.748 26.309 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 4.631 5.127 26.955 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 7.398 -4.707 22.366 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 6.897 -5.343 21.807 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 4.475 -5.848 25.933 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 3.514 -5.791 25.785 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.929 0.459 23.141 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 8.915 0.834 24.124 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 8.583 2.099 24.693 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 9.315 3.291 24.400 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 10.661 3.149 23.656 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 10.709 1.916 22.760 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 10.345 0.694 23.584 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 10.985 4.317 22.884 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 10.470 4.246 22.053 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 9.885 2.125 21.609 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 10.351 2.685 20.957 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 11.290 0.568 24.663 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 11.986 1.243 24.570 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 8.367 4.341 23.792 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 8.081 4.081 22.421 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 8.711 3.385 22.131 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 7
REMARK VINA RESULT: -6.2 2.102 5.258
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_35
REMARK 9 A between atoms: C_24 and O_34
REMARK 10 A between atoms: C_26 and O_33
REMARK 11 A between atoms: C_28 and C_31
REMARK 12 A between atoms: C_31 and O_32
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.614 -1.835 24.806 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 4.702 -2.217 25.788 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 4.127 -1.267 26.590 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 4.605 0.038 26.663 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 4.047 0.925 27.584 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 2.978 0.535 28.388 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 2.465 -0.752 28.258 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 5.652 0.426 25.709 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 6.165 1.537 25.796 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 3.037 -1.661 27.371 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 6.014 -0.546 24.629 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 6.885 -3.999 24.586 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 6.058 -3.016 23.999 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 5.724 -3.178 22.643 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 6.143 -4.302 21.941 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 6.989 -5.232 22.525 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 7.368 -5.090 23.851 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 5.710 -4.481 20.659 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 6.521 -4.655 20.141 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 7.442 -6.259 21.750 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 6.846 -7.017 21.880 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 4.501 2.205 27.751 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 5.184 2.384 27.066 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 1.398 -1.170 28.997 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 1.284 -2.130 28.875 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 6.769 -0.034 23.578 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 8.156 -0.429 23.587 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 8.916 0.469 24.394 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 9.826 1.420 23.839 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 10.189 1.288 22.343 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 9.077 0.643 21.525 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 8.691 -0.676 22.170 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 10.552 2.547 21.754 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 9.743 3.102 21.780 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 7.995 1.568 21.368 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 7.197 1.102 21.050 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 9.850 -1.530 22.201 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 10.444 -1.303 21.462 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 9.407 2.840 24.261 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 8.012 3.067 24.083 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 7.871 4.035 24.179 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 8
REMARK VINA RESULT: -6.1 2.326 6.647
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_35
REMARK 9 A between atoms: C_24 and O_34
REMARK 10 A between atoms: C_26 and O_33
REMARK 11 A between atoms: C_28 and C_31
REMARK 12 A between atoms: C_31 and O_32
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.873 -0.428 24.899 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 5.759 0.958 24.812 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 6.290 1.620 23.737 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 7.180 1.015 22.853 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 7.774 1.776 21.846 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 7.439 3.119 21.679 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 6.498 3.694 22.527 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 7.401 -0.429 23.004 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 8.243 -0.985 22.306 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 5.927 2.958 23.562 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 6.544 -1.173 23.979 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 4.164 -0.164 26.731 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 5.159 -0.949 26.108 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 5.466 -2.190 26.694 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 4.762 -2.641 27.804 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 3.820 -1.835 28.425 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 3.512 -0.591 27.897 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 5.011 -3.895 28.281 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 5.669 -3.768 28.993 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 3.236 -2.299 29.568 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 3.143 -1.549 30.182 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 8.697 1.265 20.976 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 9.554 1.723 21.128 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 6.112 4.994 22.384 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 5.154 5.060 22.544 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 6.566 -2.562 23.872 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 5.679 -3.100 22.870 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 4.471 -3.554 23.479 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 4.156 -4.940 23.624 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 5.026 -5.964 22.862 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 6.448 -5.466 22.628 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 6.390 -4.106 21.956 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 5.065 -7.243 23.515 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 4.175 -7.637 23.393 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 7.175 -5.490 23.861 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 6.912 -4.735 24.423 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 5.694 -4.241 20.702 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 6.334 -4.416 19.989 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 3.957 -5.269 25.115 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 5.189 -5.534 25.778 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 5.829 -4.860 25.461 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL
MODEL 9
REMARK VINA RESULT: -6.1 1.791 5.140
REMARK Name =
REMARK 12 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and O_37
REMARK 2 A between atoms: C_4 and O_36
REMARK 3 A between atoms: C_6 and C_7
REMARK 4 A between atoms: C_8 and O_20
REMARK 5 A between atoms: C_12 and O_19
REMARK 6 A between atoms: C_14 and O_18
REMARK 7 A between atoms: O_20 and C_21
REMARK 8 A between atoms: C_22 and O_35
REMARK 9 A between atoms: C_24 and O_34
REMARK 10 A between atoms: C_26 and O_33
REMARK 11 A between atoms: C_28 and C_31
REMARK 12 A between atoms: C_31 and O_32
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.855 -1.759 23.899 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.594 -2.671 22.878 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 6.849 -3.791 23.138 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 6.564 -4.213 24.434 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.899 -5.424 24.632 0.00 0.00 +0.135 A
ATOM 6 C UNL 1 5.467 -6.183 23.546 0.00 0.00 +0.091 A
ATOM 7 C UNL 1 5.699 -5.716 22.256 0.00 0.00 +0.124 A
ATOM 8 C UNL 1 6.938 -3.314 25.533 0.00 0.00 +0.238 A
ATOM 9 O UNL 1 6.787 -3.686 26.692 0.00 0.00 -0.283 OA
ATOM 10 C UNL 1 6.397 -4.530 22.042 0.00 0.00 +0.092 A
ATOM 11 C UNL 1 7.447 -1.951 25.184 0.00 0.00 +0.214 A
ENDROOT
BRANCH 1 13
ATOM 12 C UNL 1 8.160 0.102 22.230 0.00 0.00 +0.015 A
ATOM 13 C UNL 1 8.615 -0.577 23.381 0.00 0.00 +0.025 A
ATOM 14 C UNL 1 9.810 -0.127 23.969 0.00 0.00 +0.060 A
ATOM 15 C UNL 1 10.469 0.988 23.464 0.00 0.00 +0.159 A
ATOM 16 C UNL 1 10.028 1.613 22.308 0.00 0.00 +0.158 A
ATOM 17 C UNL 1 8.872 1.177 21.680 0.00 0.00 +0.050 A
BRANCH 15 18
ATOM 18 O UNL 1 11.566 1.464 24.124 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 12.310 1.330 23.505 0.00 0.00 +0.292 HD
ENDBRANCH 15 18
BRANCH 16 20
ATOM 20 O UNL 1 10.778 2.640 21.812 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 11.200 3.092 22.563 0.00 0.00 +0.292 HD
ENDBRANCH 16 20
ENDBRANCH 1 13
BRANCH 5 22
ATOM 22 O UNL 1 5.633 -5.930 25.874 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 5.631 -5.186 26.518 0.00 0.00 +0.292 HD
ENDBRANCH 5 22
BRANCH 7 24
ATOM 24 O UNL 1 5.265 -6.405 21.162 0.00 0.00 -0.507 OA
ATOM 25 H UNL 1 4.735 -5.810 20.602 0.00 0.00 +0.292 HD
ENDBRANCH 7 24
BRANCH 11 26
ATOM 26 O UNL 1 7.495 -1.033 26.230 0.00 0.00 -0.453 OA
BRANCH 26 27
ATOM 27 C UNL 1 6.759 0.185 25.994 0.00 0.00 +0.340 C
ATOM 28 O UNL 1 7.166 1.189 26.921 0.00 0.00 -0.331 OA
ATOM 29 C UNL 1 6.337 1.621 28.002 0.00 0.00 +0.179 C
ATOM 30 C UNL 1 4.858 1.174 28.003 0.00 0.00 +0.177 C
ATOM 31 C UNL 1 4.647 -0.156 27.287 0.00 0.00 +0.180 C
ATOM 32 C UNL 1 5.249 -0.068 25.897 0.00 0.00 +0.214 C
BRANCH 30 33
ATOM 33 O UNL 1 4.310 1.099 29.329 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 3.999 0.176 29.443 0.00 0.00 +0.210 HD
ENDBRANCH 30 33
BRANCH 31 35
ATOM 35 O UNL 1 5.161 -1.223 28.092 0.00 0.00 -0.386 OA
ATOM 36 H UNL 1 5.670 -1.847 27.539 0.00 0.00 +0.210 HD
ENDBRANCH 31 35
BRANCH 32 37
ATOM 37 O UNL 1 4.596 0.997 25.179 0.00 0.00 -0.383 OA
ATOM 38 H UNL 1 3.631 0.924 25.291 0.00 0.00 +0.210 HD
ENDBRANCH 32 37
BRANCH 29 39
ATOM 39 C UNL 1 7.067 1.385 29.337 0.00 0.00 +0.190 C
BRANCH 39 40
ATOM 40 O UNL 1 7.905 2.480 29.694 0.00 0.00 -0.392 OA
ATOM 41 H UNL 1 7.325 3.150 30.118 0.00 0.00 +0.210 HD
ENDBRANCH 39 40
ENDBRANCH 29 39
ENDBRANCH 26 27
ENDBRANCH 11 26
TORSDOF 12
ENDMDL