MODEL 1 REMARK VINA RESULT: -6.8 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 -2.010 -0.988 3.363 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -1.896 0.363 2.832 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.008 1.208 3.774 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -0.891 0.287 4.926 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -1.466 -0.937 4.621 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -3.312 0.940 2.732 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -1.274 0.255 1.437 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -0.274 0.502 6.147 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -1.456 -1.983 5.527 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -0.242 -0.549 7.066 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -0.819 -1.792 6.756 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -2.025 -3.208 5.123 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -2.943 -3.881 5.919 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -2.755 -4.289 7.059 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -4.154 -4.081 5.314 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -4.565 -3.625 4.010 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -4.815 -4.585 5.890 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -6.8 3.202 4.750 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 -2.925 -0.063 4.731 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -1.599 -0.527 5.113 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.664 -2.034 5.453 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -3.129 -2.241 5.461 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.777 -1.093 5.033 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -1.153 0.300 6.324 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -0.664 -0.267 3.930 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -3.839 -3.385 5.785 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -5.156 -1.044 4.922 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -5.230 -3.356 5.663 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -5.889 -2.196 5.222 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.735 0.146 4.437 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -7.008 0.546 4.823 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -7.578 0.248 5.866 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -7.636 1.343 3.905 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -7.100 1.833 2.661 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -8.569 1.620 4.182 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -6.6 3.032 4.624 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 -2.850 -0.132 5.228 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -1.454 -0.511 5.059 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.382 -1.908 4.400 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.803 -2.312 4.477 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.576 -1.259 4.941 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -0.806 -0.514 6.447 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -0.795 0.551 4.175 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -3.381 -3.518 4.117 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -4.949 -1.376 5.072 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -4.767 -3.646 4.228 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -5.553 -2.578 4.692 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.666 -0.245 5.510 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -6.788 0.214 4.830 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -6.796 0.785 3.746 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -7.965 -0.021 5.487 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -8.144 -0.722 6.733 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -8.777 0.327 4.997 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -6.6 2.989 4.001 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 -3.160 0.633 3.391 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -1.795 0.561 2.891 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.243 -0.865 3.116 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.308 -1.429 3.975 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.363 -0.536 4.077 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -0.970 1.606 3.651 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -1.833 0.909 1.401 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -2.360 -2.669 4.588 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -4.501 -0.845 4.803 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -3.507 -3.002 5.312 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -4.580 -2.101 5.411 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.546 0.100 4.821 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -6.826 -0.222 4.386 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -7.429 -1.264 4.613 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -7.414 0.758 3.634 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -6.877 2.057 3.318 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -8.340 0.515 3.307 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -6.4 2.168 4.519 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 -3.423 -2.186 4.461 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.536 -3.090 4.717 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -4.255 -3.893 6.008 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.842 -3.527 6.246 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -2.441 -2.552 5.346 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -4.668 -4.014 3.501 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -5.797 -2.234 4.862 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -1.980 -3.993 7.224 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -1.165 -2.016 5.384 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -0.694 -3.452 7.285 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -0.288 -2.459 6.378 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -0.852 -0.998 4.461 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -0.846 0.341 4.830 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -0.656 0.783 5.957 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -1.086 1.199 3.791 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -1.275 0.859 2.404 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -1.096 2.172 4.065 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -6.4 3.083 4.878 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 -5.268 -0.018 5.490 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -6.623 -0.122 4.967 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -6.859 -1.559 4.445 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -5.481 -2.093 4.506 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -4.638 -1.177 5.117 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -6.764 0.910 3.843 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -7.583 0.214 6.111 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -5.011 -3.327 4.088 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -3.298 -1.457 5.323 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -3.665 -3.630 4.303 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -2.812 -2.706 4.928 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -2.520 -0.490 5.990 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -1.139 -0.608 6.087 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -0.523 -1.278 6.907 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -0.457 0.122 5.151 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -1.016 0.916 4.086 0.00 0.00 0.151 C ATOM 17 H UNL d 1 0.548 0.046 5.233 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -6.4 4.453 6.513 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 -5.258 -1.659 4.400 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.542 -2.847 4.841 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.317 -3.509 6.003 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -6.320 -2.458 6.285 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -6.238 -1.451 5.336 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -3.143 -2.405 5.283 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -4.437 -3.791 3.640 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -7.273 -2.418 7.289 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -7.097 -0.365 5.362 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -8.157 -1.336 7.320 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -8.080 -0.319 6.354 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -6.976 0.593 4.335 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -7.799 1.711 4.283 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -8.492 2.146 5.195 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -7.796 2.340 3.068 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -7.006 2.002 1.911 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -8.407 3.145 3.028 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -6.3 1.921 3.359 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 -2.070 -1.004 4.526 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -1.417 -0.090 3.599 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -2.439 0.965 3.118 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -3.690 0.387 3.655 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.407 -0.713 4.449 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -0.883 -0.925 2.430 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -0.254 0.567 4.347 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -4.991 0.832 3.488 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -4.412 -1.413 5.095 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -6.014 0.147 4.146 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -5.729 -0.964 4.957 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -4.037 -2.493 5.918 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -3.814 -3.762 5.397 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -4.489 -4.325 4.544 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -2.723 -4.392 5.931 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -1.793 -3.862 6.895 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -2.572 -5.321 5.560 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -6.2 3.482 5.164 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 -3.113 1.105 3.045 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -1.794 0.489 3.034 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.911 -0.978 3.507 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -3.310 -0.989 3.990 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.931 0.212 3.686 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -0.896 1.307 3.969 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -1.264 0.566 1.600 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -4.001 -2.013 4.617 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -5.260 0.437 4.006 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -5.346 -1.807 4.932 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -5.979 -0.592 4.619 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.828 1.669 3.624 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -6.956 1.729 2.814 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -6.976 1.664 1.591 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -8.125 1.881 3.509 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -8.291 1.921 4.940 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -8.942 1.940 2.917 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL