MODEL 1 REMARK VINA RESULT: -5.5 0.000 0.000 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 7.461 -8.357 -3.377 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 8.088 -7.370 -4.339 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 7.449 -7.033 -5.543 0.00 0.00 0.010 A ATOM 4 C UNL d 1 8.054 -6.160 -6.454 0.00 0.00 0.037 A ATOM 5 C UNL d 1 9.306 -5.629 -6.164 0.00 0.00 0.065 A ATOM 6 C UNL d 1 9.950 -5.940 -4.976 0.00 0.00 0.037 A ATOM 7 C UNL d 1 9.344 -6.805 -4.062 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 9.944 -4.792 -7.030 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 10.285 -4.031 -6.531 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 6.362 -7.753 -2.531 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 6.559 -6.527 -1.874 0.00 0.00 0.010 A ATOM 12 C UNL d 1 5.582 -6.011 -1.017 0.00 0.00 0.037 A ATOM 13 C UNL d 1 4.399 -6.714 -0.824 0.00 0.00 0.065 A ATOM 14 C UNL d 1 4.165 -7.908 -1.496 0.00 0.00 0.037 A ATOM 15 C UNL d 1 5.146 -8.429 -2.343 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 3.433 -6.259 0.026 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 3.869 -5.849 0.790 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -5.4 0.151 1.255 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 7.610 -8.377 -3.396 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 8.215 -7.396 -4.379 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 9.421 -6.739 -4.090 0.00 0.00 0.010 A ATOM 4 C UNL d 1 9.952 -5.795 -4.976 0.00 0.00 0.037 A ATOM 5 C UNL d 1 9.269 -5.501 -6.151 0.00 0.00 0.065 A ATOM 6 C UNL d 1 8.081 -6.146 -6.462 0.00 0.00 0.037 A ATOM 7 C UNL d 1 7.555 -7.095 -5.582 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 9.736 -4.573 -7.034 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 10.410 -4.033 -6.588 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 6.500 -7.777 -2.561 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 6.666 -6.527 -1.944 0.00 0.00 0.010 A ATOM 12 C UNL d 1 5.681 -6.013 -1.095 0.00 0.00 0.037 A ATOM 13 C UNL d 1 4.520 -6.743 -0.871 0.00 0.00 0.065 A ATOM 14 C UNL d 1 4.316 -7.963 -1.504 0.00 0.00 0.037 A ATOM 15 C UNL d 1 5.306 -8.482 -2.342 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 3.548 -6.290 -0.028 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 2.690 -6.609 -0.353 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -5.4 0.078 6.089 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 7.523 -8.317 -3.390 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 6.422 -7.730 -2.531 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 6.614 -6.525 -1.838 0.00 0.00 0.010 A ATOM 4 C UNL d 1 5.615 -6.011 -1.004 0.00 0.00 0.037 A ATOM 5 C UNL d 1 4.422 -6.710 -0.857 0.00 0.00 0.065 A ATOM 6 C UNL d 1 4.206 -7.897 -1.541 0.00 0.00 0.037 A ATOM 7 C UNL d 1 5.200 -8.407 -2.379 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 3.428 -6.260 -0.040 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 3.439 -5.288 -0.045 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 8.113 -7.323 -4.367 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 7.453 -7.028 -5.571 0.00 0.00 0.010 A ATOM 12 C UNL d 1 8.040 -6.184 -6.518 0.00 0.00 0.037 A ATOM 13 C UNL d 1 9.283 -5.621 -6.258 0.00 0.00 0.065 A ATOM 14 C UNL d 1 9.935 -5.865 -5.055 0.00 0.00 0.037 A ATOM 15 C UNL d 1 9.354 -6.719 -4.114 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 9.902 -4.814 -7.168 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 9.407 -3.981 -7.222 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -5.4 0.176 5.929 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 7.621 -8.385 -3.407 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 6.521 -7.782 -2.558 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 6.699 -6.543 -1.924 0.00 0.00 0.010 A ATOM 4 C UNL d 1 5.702 -6.012 -1.098 0.00 0.00 0.037 A ATOM 5 C UNL d 1 4.526 -6.727 -0.900 0.00 0.00 0.065 A ATOM 6 C UNL d 1 4.325 -7.949 -1.526 0.00 0.00 0.037 A ATOM 7 C UNL d 1 5.317 -8.476 -2.356 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 3.536 -6.260 -0.088 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 2.855 -5.841 -0.641 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 8.217 -7.407 -4.397 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 9.424 -6.749 -4.112 0.00 0.00 0.010 A ATOM 12 C UNL d 1 9.929 -5.776 -4.979 0.00 0.00 0.037 A ATOM 13 C UNL d 1 9.234 -5.467 -6.142 0.00 0.00 0.065 A ATOM 14 C UNL d 1 8.059 -6.136 -6.465 0.00 0.00 0.037 A ATOM 15 C UNL d 1 7.548 -7.099 -5.592 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 9.678 -4.504 -7.001 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 9.087 -3.737 -6.929 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -5.3 0.198 5.968 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 7.685 -8.328 -3.399 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 6.564 -7.806 -2.524 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 5.362 -8.518 -2.393 0.00 0.00 0.010 A ATOM 4 C UNL d 1 4.309 -8.008 -1.625 0.00 0.00 0.037 A ATOM 5 C UNL d 1 4.456 -6.778 -0.994 0.00 0.00 0.065 A ATOM 6 C UNL d 1 5.640 -6.062 -1.101 0.00 0.00 0.037 A ATOM 7 C UNL d 1 6.695 -6.574 -1.861 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 3.450 -6.231 -0.254 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 3.061 -6.928 0.301 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 8.197 -7.305 -4.389 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 7.484 -7.032 -5.567 0.00 0.00 0.010 A ATOM 12 C UNL d 1 8.000 -6.157 -6.529 0.00 0.00 0.037 A ATOM 13 C UNL d 1 9.226 -5.543 -6.308 0.00 0.00 0.065 A ATOM 14 C UNL d 1 9.929 -5.765 -5.130 0.00 0.00 0.037 A ATOM 15 C UNL d 1 9.420 -6.649 -4.175 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 9.778 -4.705 -7.233 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 10.739 -4.685 -7.091 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -5.3 0.228 1.267 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 7.707 -8.350 -3.416 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 8.214 -7.326 -4.410 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 7.500 -7.048 -5.586 0.00 0.00 0.010 A ATOM 4 C UNL d 1 7.997 -6.140 -6.527 0.00 0.00 0.037 A ATOM 5 C UNL d 1 9.216 -5.513 -6.295 0.00 0.00 0.065 A ATOM 6 C UNL d 1 9.934 -5.764 -5.135 0.00 0.00 0.037 A ATOM 7 C UNL d 1 9.435 -6.666 -4.191 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 9.750 -4.637 -7.193 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 9.236 -3.813 -7.163 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 6.595 -7.827 -2.534 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 5.402 -8.553 -2.381 0.00 0.00 0.010 A ATOM 12 C UNL d 1 4.336 -8.030 -1.644 0.00 0.00 0.037 A ATOM 13 C UNL d 1 4.465 -6.783 -1.045 0.00 0.00 0.065 A ATOM 14 C UNL d 1 5.650 -6.065 -1.147 0.00 0.00 0.037 A ATOM 15 C UNL d 1 6.711 -6.583 -1.895 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 3.438 -6.224 -0.340 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 2.614 -6.667 -0.600 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -5.3 0.293 1.785 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 7.773 -8.395 -3.409 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 8.303 -7.386 -4.408 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 9.489 -6.679 -4.156 0.00 0.00 0.010 A ATOM 4 C UNL d 1 9.949 -5.711 -5.054 0.00 0.00 0.037 A ATOM 5 C UNL d 1 9.216 -5.442 -6.205 0.00 0.00 0.065 A ATOM 6 C UNL d 1 8.047 -6.136 -6.479 0.00 0.00 0.037 A ATOM 7 C UNL d 1 7.590 -7.109 -5.586 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 9.613 -4.493 -7.098 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 10.130 -4.925 -7.800 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 6.645 -7.856 -2.557 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 5.459 -8.591 -2.393 0.00 0.00 0.010 A ATOM 12 C UNL d 1 4.379 -8.056 -1.684 0.00 0.00 0.037 A ATOM 13 C UNL d 1 4.486 -6.788 -1.126 0.00 0.00 0.065 A ATOM 14 C UNL d 1 5.664 -6.060 -1.240 0.00 0.00 0.037 A ATOM 15 C UNL d 1 6.739 -6.589 -1.958 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 3.446 -6.219 -0.451 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 3.615 -5.265 -0.379 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -5.1 0.920 1.160 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 8.841 -7.639 -3.407 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 9.117 -6.624 -4.497 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 8.443 -6.686 -5.726 0.00 0.00 0.010 A ATOM 4 C UNL d 1 8.737 -5.779 -6.750 0.00 0.00 0.037 A ATOM 5 C UNL d 1 9.715 -4.812 -6.547 0.00 0.00 0.065 A ATOM 6 C UNL d 1 10.386 -4.725 -5.336 0.00 0.00 0.037 A ATOM 7 C UNL d 1 10.088 -5.626 -4.311 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 10.050 -3.921 -7.523 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 10.948 -4.126 -7.834 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 7.498 -7.446 -2.737 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 7.234 -6.290 -1.986 0.00 0.00 0.010 A ATOM 12 C UNL d 1 6.031 -6.150 -1.288 0.00 0.00 0.037 A ATOM 13 C UNL d 1 5.082 -7.163 -1.350 0.00 0.00 0.065 A ATOM 14 C UNL d 1 5.304 -8.297 -2.121 0.00 0.00 0.037 A ATOM 15 C UNL d 1 6.511 -8.442 -2.809 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 3.907 -7.078 -0.662 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 3.355 -7.839 -0.907 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -4.8 2.690 5.948 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 6.994 -7.247 -3.949 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 6.050 -7.139 -2.770 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 4.842 -7.852 -2.748 0.00 0.00 0.010 A ATOM 4 C UNL d 1 3.947 -7.711 -1.681 0.00 0.00 0.037 A ATOM 5 C UNL d 1 4.259 -6.848 -0.637 0.00 0.00 0.065 A ATOM 6 C UNL d 1 5.453 -6.142 -0.633 0.00 0.00 0.037 A ATOM 7 C UNL d 1 6.350 -6.288 -1.694 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 3.409 -6.662 0.412 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 2.948 -5.815 0.291 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 7.829 -8.509 -3.934 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 8.356 -9.032 -5.126 0.00 0.00 0.010 A ATOM 12 C UNL d 1 9.047 -10.247 -5.130 0.00 0.00 0.037 A ATOM 13 C UNL d 1 9.224 -10.938 -3.937 0.00 0.00 0.065 A ATOM 14 C UNL d 1 8.748 -10.419 -2.739 0.00 0.00 0.037 A ATOM 15 C UNL d 1 8.047 -9.211 -2.738 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 9.868 -12.140 -3.902 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 9.328 -12.789 -4.382 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL