MODEL 1 REMARK VINA RESULT: -7.4 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 1 112.412 86.648 50.266 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 112.812 88.024 50.011 0.00 0.00 0.065 C ATOM 3 C UNL d 1 114.091 88.343 50.819 0.00 0.00 0.079 C ATOM 4 C UNL d 1 114.167 87.141 51.679 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 113.199 86.222 51.304 0.00 0.00 0.110 A ATOM 6 C UNL d 1 111.647 88.927 50.430 0.00 0.00 0.046 C ATOM 7 C UNL d 1 113.062 88.157 48.507 0.00 0.00 0.046 C ATOM 8 C UNL d 1 115.063 86.861 52.697 0.00 0.00 0.010 A ATOM 9 C UNL d 1 113.086 84.996 51.938 0.00 0.00 0.114 A ATOM 10 C UNL d 1 114.972 85.622 53.336 0.00 0.00 0.003 A ATOM 11 C UNL d 1 113.996 84.686 52.953 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 112.104 84.102 51.468 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 112.444 82.948 50.772 0.00 0.00 0.365 C ATOM 14 O UNL d 1 113.237 82.870 49.841 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 111.796 81.827 51.213 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 110.881 81.727 52.321 0.00 0.00 0.151 C ATOM 17 H UNL d 1 112.034 80.993 50.694 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -7.4 2.798 4.876 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 1 112.875 84.932 51.641 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 112.187 84.300 50.524 0.00 0.00 0.065 C ATOM 3 C UNL d 1 112.319 85.195 49.270 0.00 0.00 0.079 C ATOM 4 C UNL d 1 112.891 86.418 49.877 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 113.191 86.195 51.211 0.00 0.00 0.110 A ATOM 6 C UNL d 1 110.720 84.120 50.929 0.00 0.00 0.046 C ATOM 7 C UNL d 1 112.839 82.934 50.298 0.00 0.00 0.046 C ATOM 8 C UNL d 1 113.169 87.634 49.275 0.00 0.00 0.010 A ATOM 9 C UNL d 1 113.769 87.180 51.994 0.00 0.00 0.114 A ATOM 10 C UNL d 1 113.767 88.632 50.047 0.00 0.00 0.003 A ATOM 11 C UNL d 1 114.078 88.406 51.398 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 114.083 86.859 53.329 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 113.451 87.487 54.396 0.00 0.00 0.365 C ATOM 14 O UNL d 1 112.244 87.648 54.532 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 114.314 87.950 55.351 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 115.747 87.801 55.381 0.00 0.00 0.151 C ATOM 17 H UNL d 1 113.853 88.420 56.119 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -7.4 1.589 3.522 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 1 112.875 84.794 51.962 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 113.582 85.638 52.915 0.00 0.00 0.065 C ATOM 3 C UNL d 1 113.744 87.055 52.320 0.00 0.00 0.079 C ATOM 4 C UNL d 1 113.306 86.810 50.928 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 112.817 85.520 50.800 0.00 0.00 0.110 A ATOM 6 C UNL d 1 114.943 84.986 53.185 0.00 0.00 0.046 C ATOM 7 C UNL d 1 112.753 85.670 54.201 0.00 0.00 0.046 C ATOM 8 C UNL d 1 113.298 87.687 49.856 0.00 0.00 0.010 A ATOM 9 C UNL d 1 112.313 85.056 49.597 0.00 0.00 0.114 A ATOM 10 C UNL d 1 112.779 87.239 48.639 0.00 0.00 0.003 A ATOM 11 C UNL d 1 112.276 85.934 48.510 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 111.795 83.746 49.562 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 110.577 83.429 50.151 0.00 0.00 0.365 C ATOM 14 O UNL d 1 109.501 83.972 49.930 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 110.654 82.408 51.059 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 111.816 81.627 51.398 0.00 0.00 0.151 C ATOM 17 H UNL d 1 109.769 82.189 51.496 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -7.3 2.896 4.742 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 1 113.296 85.015 51.586 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 112.405 84.475 50.569 0.00 0.00 0.065 C ATOM 3 C UNL d 1 112.318 85.469 49.388 0.00 0.00 0.079 C ATOM 4 C UNL d 1 113.010 86.639 49.974 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 113.547 86.308 51.208 0.00 0.00 0.110 A ATOM 6 C UNL d 1 111.035 84.262 51.221 0.00 0.00 0.046 C ATOM 7 C UNL d 1 112.985 83.132 50.118 0.00 0.00 0.046 C ATOM 8 C UNL d 1 113.190 87.899 49.430 0.00 0.00 0.010 A ATOM 9 C UNL d 1 114.273 87.227 51.947 0.00 0.00 0.114 A ATOM 10 C UNL d 1 113.934 88.833 50.156 0.00 0.00 0.003 A ATOM 11 C UNL d 1 114.485 88.497 51.405 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 114.822 86.798 53.172 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 115.051 87.685 54.217 0.00 0.00 0.365 C ATOM 14 O UNL d 1 116.062 88.355 54.393 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 114.011 87.773 55.103 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 112.737 87.106 55.022 0.00 0.00 0.151 C ATOM 17 H UNL d 1 114.187 88.408 55.870 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -7.3 1.959 3.456 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 1 112.730 85.619 52.424 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 113.568 86.784 52.673 0.00 0.00 0.065 C ATOM 3 C UNL d 1 113.617 87.659 51.400 0.00 0.00 0.079 C ATOM 4 C UNL d 1 112.968 86.750 50.429 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 112.480 85.626 51.076 0.00 0.00 0.110 A ATOM 6 C UNL d 1 114.962 86.274 53.056 0.00 0.00 0.046 C ATOM 7 C UNL d 1 112.951 87.550 53.846 0.00 0.00 0.046 C ATOM 8 C UNL d 1 112.781 86.928 49.068 0.00 0.00 0.010 A ATOM 9 C UNL d 1 111.799 84.637 50.388 0.00 0.00 0.114 A ATOM 10 C UNL d 1 112.083 85.947 48.362 0.00 0.00 0.003 A ATOM 11 C UNL d 1 111.582 84.810 49.018 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 111.298 83.547 51.128 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 109.968 83.488 51.525 0.00 0.00 0.365 C ATOM 14 O UNL d 1 108.988 83.647 50.808 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 109.803 83.228 52.859 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 110.833 82.962 53.831 0.00 0.00 0.151 C ATOM 17 H UNL d 1 108.835 83.200 53.148 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -7.2 1.190 1.576 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 1 112.416 86.401 50.355 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 112.720 87.794 50.058 0.00 0.00 0.065 C ATOM 3 C UNL d 1 113.986 88.218 50.837 0.00 0.00 0.079 C ATOM 4 C UNL d 1 114.154 87.048 51.727 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 113.245 86.057 51.391 0.00 0.00 0.110 A ATOM 6 C UNL d 1 111.503 88.629 50.472 0.00 0.00 0.046 C ATOM 7 C UNL d 1 112.939 87.903 48.547 0.00 0.00 0.046 C ATOM 8 C UNL d 1 115.081 86.855 52.737 0.00 0.00 0.010 A ATOM 9 C UNL d 1 113.223 84.844 52.059 0.00 0.00 0.114 A ATOM 10 C UNL d 1 115.082 85.631 53.409 0.00 0.00 0.003 A ATOM 11 C UNL d 1 114.166 84.622 53.066 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 112.296 83.874 51.628 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 111.085 83.683 52.282 0.00 0.00 0.365 C ATOM 14 O UNL d 1 110.905 83.694 53.494 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 110.032 83.464 51.437 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 110.051 83.472 49.996 0.00 0.00 0.151 C ATOM 17 H UNL d 1 109.154 83.311 51.916 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -7.1 1.614 2.884 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 1 113.247 86.270 52.124 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 113.380 87.703 51.902 0.00 0.00 0.065 C ATOM 3 C UNL d 1 112.849 88.052 50.492 0.00 0.00 0.079 C ATOM 4 C UNL d 1 112.677 86.694 49.930 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 112.905 85.739 50.908 0.00 0.00 0.110 A ATOM 6 C UNL d 1 114.864 88.055 52.043 0.00 0.00 0.046 C ATOM 7 C UNL d 1 112.568 88.413 52.988 0.00 0.00 0.046 C ATOM 8 C UNL d 1 112.299 86.329 48.649 0.00 0.00 0.010 A ATOM 9 C UNL d 1 112.774 84.387 50.639 0.00 0.00 0.114 A ATOM 10 C UNL d 1 112.147 84.970 48.366 0.00 0.00 0.003 A ATOM 11 C UNL d 1 112.371 84.000 49.358 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 112.982 83.482 51.700 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 113.135 82.120 51.475 0.00 0.00 0.365 C ATOM 14 O UNL d 1 114.129 81.566 51.020 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 112.034 81.379 51.809 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 110.810 81.854 52.403 0.00 0.00 0.151 C ATOM 17 H UNL d 1 112.143 80.390 51.631 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -7.1 2.636 5.167 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 1 113.350 86.207 51.909 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 113.536 85.088 52.822 0.00 0.00 0.065 C ATOM 3 C UNL d 1 113.347 83.762 52.049 0.00 0.00 0.079 C ATOM 4 C UNL d 1 112.816 84.277 50.767 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 112.857 85.662 50.752 0.00 0.00 0.110 A ATOM 6 C UNL d 1 112.502 85.232 53.943 0.00 0.00 0.046 C ATOM 7 C UNL d 1 114.950 85.195 53.397 0.00 0.00 0.046 C ATOM 8 C UNL d 1 112.366 83.563 49.668 0.00 0.00 0.010 A ATOM 9 C UNL d 1 112.443 86.383 49.645 0.00 0.00 0.114 A ATOM 10 C UNL d 1 111.960 84.276 48.538 0.00 0.00 0.003 A ATOM 11 C UNL d 1 112.008 85.680 48.519 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 112.558 87.787 49.695 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 111.737 88.556 50.510 0.00 0.00 0.365 C ATOM 14 O UNL d 1 110.511 88.565 50.505 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 112.421 89.362 51.378 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 113.849 89.438 51.558 0.00 0.00 0.151 C ATOM 17 H UNL d 1 111.821 89.931 51.960 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -7.1 1.678 2.126 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 1 111.950 85.939 50.887 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 112.330 87.105 50.102 0.00 0.00 0.065 C ATOM 3 C UNL d 1 113.736 87.577 50.537 0.00 0.00 0.079 C ATOM 4 C UNL d 1 113.933 86.745 51.745 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 112.895 85.836 51.875 0.00 0.00 0.110 A ATOM 6 C UNL d 1 111.275 88.189 50.347 0.00 0.00 0.046 C ATOM 7 C UNL d 1 112.319 86.688 48.629 0.00 0.00 0.046 C ATOM 8 C UNL d 1 114.985 86.762 52.645 0.00 0.00 0.010 A ATOM 9 C UNL d 1 112.866 84.919 52.912 0.00 0.00 0.114 A ATOM 10 C UNL d 1 114.979 85.833 53.688 0.00 0.00 0.003 A ATOM 11 C UNL d 1 113.931 84.906 53.817 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 111.798 84.001 52.948 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 111.068 83.778 54.109 0.00 0.00 0.365 C ATOM 14 O UNL d 1 110.873 84.585 55.010 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 110.546 82.516 54.198 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 110.629 81.466 53.215 0.00 0.00 0.151 C ATOM 17 H UNL d 1 110.028 82.353 55.051 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL