MODEL 1 REMARK VINA RESULT: -5.0 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 7.472 -6.491 -5.128 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 8.499 -6.616 -6.152 0.00 0.00 0.065 C ATOM 3 C UNL d 1 9.099 -8.040 -6.103 0.00 0.00 0.079 C ATOM 4 C UNL d 1 8.497 -8.538 -4.847 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 7.581 -7.620 -4.357 0.00 0.00 0.110 A ATOM 6 C UNL d 1 9.565 -5.551 -5.868 0.00 0.00 0.046 C ATOM 7 C UNL d 1 7.834 -6.342 -7.503 0.00 0.00 0.046 C ATOM 8 C UNL d 1 8.713 -9.745 -4.202 0.00 0.00 0.010 A ATOM 9 C UNL d 1 6.857 -7.869 -3.204 0.00 0.00 0.114 A ATOM 10 C UNL d 1 7.979 -10.018 -3.046 0.00 0.00 0.003 A ATOM 11 C UNL d 1 7.045 -9.091 -2.552 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 5.915 -6.903 -2.798 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 5.965 -6.323 -1.536 0.00 0.00 0.365 C ATOM 14 O UNL d 1 6.855 -5.599 -1.105 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 4.892 -6.631 -0.745 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 3.738 -7.415 -1.105 0.00 0.00 0.151 C ATOM 17 H UNL d 1 4.939 -6.219 0.177 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -4.9 2.159 5.039 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 5.475 -6.920 -3.138 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 4.839 -7.589 -2.012 0.00 0.00 0.065 C ATOM 3 C UNL d 1 5.740 -8.749 -1.532 0.00 0.00 0.079 C ATOM 4 C UNL d 1 6.735 -8.782 -2.627 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 6.533 -7.716 -3.490 0.00 0.00 0.110 A ATOM 6 C UNL d 1 3.476 -8.101 -2.491 0.00 0.00 0.046 C ATOM 7 C UNL d 1 4.647 -6.545 -0.908 0.00 0.00 0.046 C ATOM 8 C UNL d 1 7.778 -9.672 -2.823 0.00 0.00 0.010 A ATOM 9 C UNL d 1 7.359 -7.507 -4.582 0.00 0.00 0.114 A ATOM 10 C UNL d 1 8.628 -9.466 -3.911 0.00 0.00 0.003 A ATOM 11 C UNL d 1 8.430 -8.382 -4.783 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 7.112 -6.375 -5.385 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 7.173 -6.440 -6.771 0.00 0.00 0.365 C ATOM 14 O UNL d 1 6.407 -7.055 -7.504 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 8.211 -5.731 -7.310 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 9.167 -4.912 -6.609 0.00 0.00 0.151 C ATOM 17 H UNL d 1 8.262 -5.791 -8.318 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -4.7 0.937 1.374 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 7.158 -6.639 -5.109 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 8.134 -6.683 -6.188 0.00 0.00 0.065 C ATOM 3 C UNL d 1 8.869 -8.043 -6.157 0.00 0.00 0.079 C ATOM 4 C UNL d 1 8.388 -8.574 -4.862 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 7.417 -7.739 -4.332 0.00 0.00 0.110 A ATOM 6 C UNL d 1 9.107 -5.517 -5.978 0.00 0.00 0.046 C ATOM 7 C UNL d 1 7.372 -6.498 -7.502 0.00 0.00 0.046 C ATOM 8 C UNL d 1 8.754 -9.743 -4.217 0.00 0.00 0.010 A ATOM 9 C UNL d 1 6.786 -8.036 -3.137 0.00 0.00 0.114 A ATOM 10 C UNL d 1 8.115 -10.065 -3.017 0.00 0.00 0.003 A ATOM 11 C UNL d 1 7.126 -9.223 -2.483 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 5.779 -7.157 -2.689 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 4.515 -7.616 -2.340 0.00 0.00 0.365 C ATOM 14 O UNL d 1 3.729 -8.206 -3.072 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 4.171 -7.350 -1.043 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 4.986 -6.720 -0.035 0.00 0.00 0.151 C ATOM 17 H UNL d 1 3.245 -7.672 -0.796 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.4 2.129 4.720 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 6.274 -6.855 -3.158 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 5.443 -7.402 -2.094 0.00 0.00 0.065 C ATOM 3 C UNL d 1 5.988 -8.789 -1.683 0.00 0.00 0.079 C ATOM 4 C UNL d 1 6.976 -9.016 -2.760 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 7.096 -7.881 -3.547 0.00 0.00 0.110 A ATOM 6 C UNL d 1 4.012 -7.500 -2.631 0.00 0.00 0.046 C ATOM 7 C UNL d 1 5.495 -6.419 -0.922 0.00 0.00 0.046 C ATOM 8 C UNL d 1 7.753 -10.137 -3.001 0.00 0.00 0.010 A ATOM 9 C UNL d 1 7.985 -7.829 -4.607 0.00 0.00 0.114 A ATOM 10 C UNL d 1 8.666 -10.095 -4.057 0.00 0.00 0.003 A ATOM 11 C UNL d 1 8.793 -8.943 -4.851 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 8.076 -6.623 -5.330 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 9.235 -5.856 -5.322 0.00 0.00 0.365 C ATOM 14 O UNL d 1 10.208 -6.017 -4.595 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 9.226 -4.836 -6.234 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 8.198 -4.536 -7.199 0.00 0.00 0.151 C ATOM 17 H UNL d 1 10.064 -4.270 -6.216 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.4 1.871 2.357 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 7.111 -7.624 -5.732 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 8.310 -7.407 -6.531 0.00 0.00 0.065 C ATOM 3 C UNL d 1 9.491 -7.062 -5.596 0.00 0.00 0.079 C ATOM 4 C UNL d 1 8.770 -6.873 -4.317 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 7.436 -7.219 -4.464 0.00 0.00 0.110 A ATOM 6 C UNL d 1 8.013 -6.261 -7.504 0.00 0.00 0.046 C ATOM 7 C UNL d 1 8.580 -8.697 -7.309 0.00 0.00 0.046 C ATOM 8 C UNL d 1 9.273 -6.464 -3.093 0.00 0.00 0.010 A ATOM 9 C UNL d 1 6.556 -7.160 -3.397 0.00 0.00 0.114 A ATOM 10 C UNL d 1 8.400 -6.414 -2.003 0.00 0.00 0.003 A ATOM 11 C UNL d 1 7.049 -6.772 -2.149 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 5.226 -7.570 -3.619 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 4.510 -8.270 -2.656 0.00 0.00 0.365 C ATOM 14 O UNL d 1 4.623 -9.460 -2.388 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 3.604 -7.501 -1.977 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 3.378 -6.085 -2.122 0.00 0.00 0.151 C ATOM 17 H UNL d 1 3.073 -8.016 -1.287 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.2 1.451 1.910 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 8.029 -5.961 -5.398 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 8.626 -5.640 -6.687 0.00 0.00 0.065 C ATOM 3 C UNL d 1 9.046 -6.949 -7.394 0.00 0.00 0.079 C ATOM 4 C UNL d 1 8.858 -7.919 -6.293 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 8.270 -7.296 -5.203 0.00 0.00 0.110 A ATOM 6 C UNL d 1 9.835 -4.736 -6.422 0.00 0.00 0.046 C ATOM 7 C UNL d 1 7.575 -4.884 -7.503 0.00 0.00 0.046 C ATOM 8 C UNL d 1 9.146 -9.273 -6.273 0.00 0.00 0.010 A ATOM 9 C UNL d 1 7.959 -8.002 -4.052 0.00 0.00 0.114 A ATOM 10 C UNL d 1 8.825 -10.001 -5.125 0.00 0.00 0.003 A ATOM 11 C UNL d 1 8.222 -9.373 -4.022 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 7.323 -7.304 -3.006 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 5.945 -7.123 -2.984 0.00 0.00 0.365 C ATOM 14 O UNL d 1 5.132 -7.647 -3.735 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 5.519 -6.261 -2.010 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 6.324 -5.603 -1.012 0.00 0.00 0.151 C ATOM 17 H UNL d 1 4.518 -6.120 -2.006 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -3.1 2.012 3.344 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 7.031 -8.870 -3.845 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 8.439 -9.148 -4.093 0.00 0.00 0.065 C ATOM 3 C UNL d 1 9.305 -8.257 -3.174 0.00 0.00 0.079 C ATOM 4 C UNL d 1 8.270 -7.346 -2.635 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 7.011 -7.758 -3.044 0.00 0.00 0.110 A ATOM 6 C UNL d 1 8.712 -8.856 -5.573 0.00 0.00 0.046 C ATOM 7 C UNL d 1 8.671 -10.632 -3.801 0.00 0.00 0.046 C ATOM 8 C UNL d 1 8.428 -6.252 -1.802 0.00 0.00 0.010 A ATOM 9 C UNL d 1 5.868 -7.086 -2.644 0.00 0.00 0.114 A ATOM 10 C UNL d 1 7.284 -5.573 -1.376 0.00 0.00 0.003 A ATOM 11 C UNL d 1 6.007 -5.993 -1.784 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 4.624 -7.595 -3.068 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 3.852 -8.407 -2.247 0.00 0.00 0.365 C ATOM 14 O UNL d 1 3.784 -9.630 -2.293 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 3.117 -7.716 -1.323 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 3.117 -6.293 -1.094 0.00 0.00 0.151 C ATOM 17 H UNL d 1 2.545 -8.309 -0.737 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -2.1 2.819 4.733 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 9.104 -9.167 -4.169 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 8.469 -10.474 -4.071 0.00 0.00 0.065 C ATOM 3 C UNL d 1 7.086 -10.319 -3.397 0.00 0.00 0.079 C ATOM 4 C UNL d 1 7.169 -8.914 -2.941 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 8.326 -8.322 -3.422 0.00 0.00 0.110 A ATOM 6 C UNL d 1 9.394 -11.375 -3.246 0.00 0.00 0.046 C ATOM 7 C UNL d 1 8.332 -11.025 -5.492 0.00 0.00 0.046 C ATOM 8 C UNL d 1 6.257 -8.193 -2.188 0.00 0.00 0.010 A ATOM 9 C UNL d 1 8.618 -6.994 -3.159 0.00 0.00 0.114 A ATOM 10 C UNL d 1 6.531 -6.848 -1.927 0.00 0.00 0.003 A ATOM 11 C UNL d 1 7.700 -6.245 -2.420 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 9.794 -6.456 -3.721 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 9.782 -5.808 -4.950 0.00 0.00 0.365 C ATOM 14 O UNL d 1 9.228 -6.197 -5.971 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 10.476 -4.629 -4.957 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 11.136 -3.997 -3.842 0.00 0.00 0.151 C ATOM 17 H UNL d 1 10.478 -4.166 -5.856 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL