MODEL 1 REMARK VINA RESULT: -4.7 0.000 0.000 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 17.872 -30.935 -0.859 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 17.170 -30.500 -2.059 0.00 0.00 0.065 C ATOM 3 C UNL d 1 17.850 -31.120 -3.301 0.00 0.00 0.079 C ATOM 4 C UNL d 1 19.071 -31.682 -2.681 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 19.011 -31.554 -1.302 0.00 0.00 0.110 A ATOM 6 C UNL d 1 17.228 -28.969 -2.097 0.00 0.00 0.046 C ATOM 7 C UNL d 1 15.718 -30.966 -1.934 0.00 0.00 0.046 C ATOM 8 C UNL d 1 20.144 -32.307 -3.295 0.00 0.00 0.010 A ATOM 9 C UNL d 1 20.024 -32.035 -0.490 0.00 0.00 0.114 A ATOM 10 C UNL d 1 21.166 -32.811 -2.488 0.00 0.00 0.003 A ATOM 11 C UNL d 1 21.103 -32.688 -1.089 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 19.865 -31.904 0.904 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 20.393 -30.821 1.598 0.00 0.00 0.365 C ATOM 14 O UNL d 1 20.476 -29.669 1.189 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 20.849 -31.137 2.848 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 20.781 -32.418 3.505 0.00 0.00 0.151 C ATOM 17 H UNL d 1 21.246 -30.350 3.344 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -4.6 2.143 4.554 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 20.531 -30.574 -0.943 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 21.705 -30.845 -0.126 0.00 0.00 0.065 C ATOM 3 C UNL d 1 22.566 -31.929 -0.815 0.00 0.00 0.079 C ATOM 4 C UNL d 1 21.642 -32.361 -1.886 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 20.521 -31.546 -1.909 0.00 0.00 0.110 A ATOM 6 C UNL d 1 21.212 -31.313 1.247 0.00 0.00 0.046 C ATOM 7 C UNL d 1 22.479 -29.532 0.015 0.00 0.00 0.046 C ATOM 8 C UNL d 1 21.803 -33.380 -2.810 0.00 0.00 0.010 A ATOM 9 C UNL d 1 19.518 -31.727 -2.847 0.00 0.00 0.114 A ATOM 10 C UNL d 1 20.808 -33.565 -3.772 0.00 0.00 0.003 A ATOM 11 C UNL d 1 19.674 -32.736 -3.801 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 18.432 -30.829 -2.829 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 17.316 -31.053 -2.033 0.00 0.00 0.365 C ATOM 14 O UNL d 1 16.745 -32.124 -1.868 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 16.855 -29.929 -1.403 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 17.430 -28.609 -1.439 0.00 0.00 0.151 C ATOM 17 H UNL d 1 16.033 -30.092 -0.836 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -4.5 2.677 5.020 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 20.633 -30.470 -0.738 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 21.744 -31.061 -0.005 0.00 0.00 0.065 C ATOM 3 C UNL d 1 22.365 -32.197 -0.850 0.00 0.00 0.079 C ATOM 4 C UNL d 1 21.357 -32.308 -1.928 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 20.417 -31.296 -1.810 0.00 0.00 0.110 A ATOM 6 C UNL d 1 21.190 -31.591 1.322 0.00 0.00 0.046 C ATOM 7 C UNL d 1 22.762 -29.950 0.259 0.00 0.00 0.046 C ATOM 8 C UNL d 1 21.301 -33.218 -2.971 0.00 0.00 0.010 A ATOM 9 C UNL d 1 19.384 -31.163 -2.722 0.00 0.00 0.114 A ATOM 10 C UNL d 1 20.274 -33.087 -3.908 0.00 0.00 0.003 A ATOM 11 C UNL d 1 19.324 -32.058 -3.794 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 18.496 -30.082 -2.556 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 17.843 -29.504 -3.638 0.00 0.00 0.365 C ATOM 14 O UNL d 1 18.350 -28.792 -4.497 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 16.506 -29.791 -3.691 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 15.761 -30.648 -2.804 0.00 0.00 0.151 C ATOM 17 H UNL d 1 16.031 -29.357 -4.471 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.5 1.702 3.232 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 19.213 -31.983 -2.388 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 18.880 -32.344 -3.758 0.00 0.00 0.065 C ATOM 3 C UNL d 1 18.187 -31.146 -4.447 0.00 0.00 0.079 C ATOM 4 C UNL d 1 17.968 -30.261 -3.282 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 18.583 -30.788 -2.157 0.00 0.00 0.110 A ATOM 6 C UNL d 1 17.958 -33.566 -3.702 0.00 0.00 0.046 C ATOM 7 C UNL d 1 20.188 -32.707 -4.467 0.00 0.00 0.046 C ATOM 8 C UNL d 1 17.305 -29.046 -3.231 0.00 0.00 0.010 A ATOM 9 C UNL d 1 18.550 -30.126 -0.942 0.00 0.00 0.114 A ATOM 10 C UNL d 1 17.276 -28.359 -2.015 0.00 0.00 0.003 A ATOM 11 C UNL d 1 17.905 -28.888 -0.876 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 19.237 -30.709 0.142 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 20.352 -30.102 0.707 0.00 0.00 0.365 C ATOM 14 O UNL d 1 20.912 -29.090 0.302 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 20.826 -30.747 1.817 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 20.265 -31.908 2.459 0.00 0.00 0.151 C ATOM 17 H UNL d 1 21.647 -30.312 2.217 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.5 2.335 4.815 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 20.624 -30.486 -0.683 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 21.785 -31.024 0.012 0.00 0.00 0.065 C ATOM 3 C UNL d 1 22.432 -32.129 -0.855 0.00 0.00 0.079 C ATOM 4 C UNL d 1 21.395 -32.288 -1.899 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 20.412 -31.322 -1.749 0.00 0.00 0.110 A ATOM 6 C UNL d 1 21.302 -31.579 1.356 0.00 0.00 0.046 C ATOM 7 C UNL d 1 22.757 -29.865 0.244 0.00 0.00 0.046 C ATOM 8 C UNL d 1 21.348 -33.199 -2.940 0.00 0.00 0.010 A ATOM 9 C UNL d 1 19.344 -31.238 -2.626 0.00 0.00 0.114 A ATOM 10 C UNL d 1 20.285 -33.118 -3.843 0.00 0.00 0.003 A ATOM 11 C UNL d 1 19.291 -32.135 -3.696 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 18.411 -30.200 -2.429 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 17.220 -30.413 -1.746 0.00 0.00 0.365 C ATOM 14 O UNL d 1 17.103 -30.678 -0.555 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 16.107 -30.305 -2.534 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 16.056 -29.949 -3.929 0.00 0.00 0.151 C ATOM 17 H UNL d 1 15.243 -30.475 -2.037 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.3 2.813 5.311 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 20.393 -31.415 -1.640 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 20.813 -31.098 -0.282 0.00 0.00 0.065 C ATOM 3 C UNL d 1 19.774 -30.153 0.365 0.00 0.00 0.079 C ATOM 4 C UNL d 1 18.948 -29.818 -0.816 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 19.344 -30.574 -1.908 0.00 0.00 0.110 A ATOM 6 C UNL d 1 22.192 -30.436 -0.369 0.00 0.00 0.046 C ATOM 7 C UNL d 1 20.914 -32.418 0.486 0.00 0.00 0.046 C ATOM 8 C UNL d 1 17.886 -28.934 -0.906 0.00 0.00 0.010 A ATOM 9 C UNL d 1 18.702 -30.467 -3.129 0.00 0.00 0.114 A ATOM 10 C UNL d 1 17.218 -28.825 -2.128 0.00 0.00 0.003 A ATOM 11 C UNL d 1 17.614 -29.596 -3.234 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 19.138 -31.303 -4.177 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 18.582 -32.559 -4.385 0.00 0.00 0.365 C ATOM 14 O UNL d 1 17.390 -32.814 -4.508 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 19.506 -33.567 -4.444 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 20.940 -33.442 -4.376 0.00 0.00 0.151 C ATOM 17 H UNL d 1 19.097 -34.482 -4.581 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.3 2.627 4.025 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 18.418 -31.211 -2.293 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 17.520 -30.077 -2.125 0.00 0.00 0.065 C ATOM 3 C UNL d 1 18.149 -29.072 -1.133 0.00 0.00 0.079 C ATOM 4 C UNL d 1 19.283 -29.874 -0.625 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 19.383 -31.063 -1.332 0.00 0.00 0.110 A ATOM 6 C UNL d 1 16.186 -30.619 -1.602 0.00 0.00 0.046 C ATOM 7 C UNL d 1 17.323 -29.442 -3.504 0.00 0.00 0.046 C ATOM 8 C UNL d 1 20.195 -29.554 0.367 0.00 0.00 0.010 A ATOM 9 C UNL d 1 20.390 -31.976 -1.066 0.00 0.00 0.114 A ATOM 10 C UNL d 1 21.225 -30.458 0.636 0.00 0.00 0.003 A ATOM 11 C UNL d 1 21.332 -31.660 -0.084 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 20.447 -33.140 -1.859 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 21.434 -33.317 -2.820 0.00 0.00 0.365 C ATOM 14 O UNL d 1 22.643 -33.338 -2.624 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 20.945 -33.475 -4.088 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 19.562 -33.532 -4.491 0.00 0.00 0.151 C ATOM 17 H UNL d 1 21.666 -33.589 -4.788 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.2 2.831 5.419 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 19.067 -32.010 -0.442 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 20.163 -31.235 0.123 0.00 0.00 0.065 C ATOM 3 C UNL d 1 19.842 -29.728 -0.004 0.00 0.00 0.079 C ATOM 4 C UNL d 1 18.651 -29.784 -0.880 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 18.261 -31.100 -1.076 0.00 0.00 0.110 A ATOM 6 C UNL d 1 21.433 -31.602 -0.652 0.00 0.00 0.046 C ATOM 7 C UNL d 1 20.307 -31.648 1.590 0.00 0.00 0.046 C ATOM 8 C UNL d 1 17.932 -28.737 -1.431 0.00 0.00 0.010 A ATOM 9 C UNL d 1 17.148 -31.416 -1.836 0.00 0.00 0.114 A ATOM 10 C UNL d 1 16.797 -29.038 -2.188 0.00 0.00 0.003 A ATOM 11 C UNL d 1 16.397 -30.371 -2.382 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 16.795 -32.776 -1.951 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 15.888 -33.214 -2.908 0.00 0.00 0.365 C ATOM 14 O UNL d 1 14.674 -33.304 -2.770 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 16.469 -33.567 -4.095 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 17.863 -33.473 -4.448 0.00 0.00 0.151 C ATOM 17 H UNL d 1 15.808 -33.899 -4.785 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.2 1.372 1.615 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 18.487 -30.774 -1.377 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 17.378 -30.247 -2.161 0.00 0.00 0.065 C ATOM 3 C UNL d 1 17.361 -30.932 -3.547 0.00 0.00 0.079 C ATOM 4 C UNL d 1 18.659 -31.641 -3.507 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 19.233 -31.520 -2.252 0.00 0.00 0.110 A ATOM 6 C UNL d 1 17.582 -28.733 -2.288 0.00 0.00 0.046 C ATOM 7 C UNL d 1 16.091 -30.538 -1.385 0.00 0.00 0.046 C ATOM 8 C UNL d 1 19.270 -32.384 -4.504 0.00 0.00 0.010 A ATOM 9 C UNL d 1 20.441 -32.127 -1.951 0.00 0.00 0.114 A ATOM 10 C UNL d 1 20.481 -33.014 -4.211 0.00 0.00 0.003 A ATOM 11 C UNL d 1 21.061 -32.898 -2.937 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 20.935 -31.990 -0.638 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 21.653 -30.868 -0.243 0.00 0.00 0.365 C ATOM 14 O UNL d 1 22.507 -30.284 -0.900 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 21.332 -30.422 1.010 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 20.322 -30.949 1.892 0.00 0.00 0.151 C ATOM 17 H UNL d 1 21.866 -29.614 1.300 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL