MODEL 1 REMARK VINA RESULT: -6.7 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 33.709 76.285 106.198 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 34.958 76.407 106.938 0.00 0.00 0.065 C ATOM 3 C UNL d 1 35.992 77.163 106.072 0.00 0.00 0.079 C ATOM 4 C UNL d 1 35.280 77.193 104.775 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 33.995 76.694 104.922 0.00 0.00 0.110 A ATOM 6 C UNL d 1 35.437 74.989 107.269 0.00 0.00 0.046 C ATOM 7 C UNL d 1 34.653 77.172 108.228 0.00 0.00 0.046 C ATOM 8 C UNL d 1 35.725 77.673 103.554 0.00 0.00 0.010 A ATOM 9 C UNL d 1 33.115 76.647 103.854 0.00 0.00 0.114 A ATOM 10 C UNL d 1 34.844 77.646 102.472 0.00 0.00 0.003 A ATOM 11 C UNL d 1 33.539 77.147 102.620 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 31.813 76.165 104.098 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 31.495 74.821 103.950 0.00 0.00 0.365 C ATOM 14 O UNL d 1 32.254 73.932 103.582 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 30.195 74.525 104.258 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 29.188 75.428 104.755 0.00 0.00 0.151 C ATOM 17 H UNL d 1 29.963 73.549 104.135 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -6.7 2.038 3.009 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 34.103 76.891 105.546 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 35.036 76.375 106.538 0.00 0.00 0.065 C ATOM 3 C UNL d 1 34.986 74.830 106.530 0.00 0.00 0.079 C ATOM 4 C UNL d 1 33.806 74.607 105.664 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 33.368 75.810 105.134 0.00 0.00 0.110 A ATOM 6 C UNL d 1 34.619 76.940 107.900 0.00 0.00 0.046 C ATOM 7 C UNL d 1 36.430 76.884 106.164 0.00 0.00 0.046 C ATOM 8 C UNL d 1 33.189 73.413 105.332 0.00 0.00 0.010 A ATOM 9 C UNL d 1 32.293 75.864 104.262 0.00 0.00 0.114 A ATOM 10 C UNL d 1 32.114 73.449 104.442 0.00 0.00 0.003 A ATOM 11 C UNL d 1 31.672 74.667 103.898 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 31.938 77.121 103.734 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 31.224 77.237 102.548 0.00 0.00 0.365 C ATOM 14 O UNL d 1 31.601 76.887 101.436 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 29.989 77.807 102.702 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 29.367 78.224 103.933 0.00 0.00 0.151 C ATOM 17 H UNL d 1 29.478 77.903 101.834 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -6.6 1.528 1.819 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 33.033 75.433 105.333 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 33.950 75.189 106.437 0.00 0.00 0.065 C ATOM 3 C UNL d 1 35.173 76.126 106.302 0.00 0.00 0.079 C ATOM 4 C UNL d 1 34.940 76.671 104.946 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 33.710 76.250 104.465 0.00 0.00 0.110 A ATOM 6 C UNL d 1 34.366 73.716 106.373 0.00 0.00 0.046 C ATOM 7 C UNL d 1 33.187 75.462 107.736 0.00 0.00 0.046 C ATOM 8 C UNL d 1 35.744 77.521 104.205 0.00 0.00 0.010 A ATOM 9 C UNL d 1 33.245 76.654 103.225 0.00 0.00 0.114 A ATOM 10 C UNL d 1 35.282 77.950 102.959 0.00 0.00 0.003 A ATOM 11 C UNL d 1 34.032 77.529 102.473 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 31.966 76.215 102.829 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 30.858 77.052 102.890 0.00 0.00 0.365 C ATOM 14 O UNL d 1 30.727 78.126 102.315 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 29.853 76.578 103.689 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 29.815 75.320 104.390 0.00 0.00 0.151 C ATOM 17 H UNL d 1 29.055 77.197 103.743 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -6.5 1.977 3.170 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 33.877 76.541 105.781 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 34.898 76.391 106.808 0.00 0.00 0.065 C ATOM 3 C UNL d 1 35.242 74.892 106.970 0.00 0.00 0.079 C ATOM 4 C UNL d 1 34.168 74.284 106.153 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 33.444 75.271 105.502 0.00 0.00 0.110 A ATOM 6 C UNL d 1 34.336 76.979 108.106 0.00 0.00 0.046 C ATOM 7 C UNL d 1 36.122 77.192 106.357 0.00 0.00 0.046 C ATOM 8 C UNL d 1 33.878 72.943 105.964 0.00 0.00 0.010 A ATOM 9 C UNL d 1 32.402 74.954 104.648 0.00 0.00 0.114 A ATOM 10 C UNL d 1 32.839 72.607 105.093 0.00 0.00 0.003 A ATOM 11 C UNL d 1 32.109 73.606 104.427 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 31.745 76.015 103.991 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 30.469 76.421 104.362 0.00 0.00 0.365 C ATOM 14 O UNL d 1 29.908 76.173 105.422 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 29.829 77.164 103.407 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 30.356 77.594 102.137 0.00 0.00 0.151 C ATOM 17 H UNL d 1 28.895 77.446 103.674 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -6.4 1.686 2.033 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 33.118 75.249 105.452 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 34.045 75.052 106.558 0.00 0.00 0.065 C ATOM 3 C UNL d 1 35.219 76.050 106.424 0.00 0.00 0.079 C ATOM 4 C UNL d 1 34.960 76.583 105.068 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 33.754 76.099 104.585 0.00 0.00 0.110 A ATOM 6 C UNL d 1 34.536 73.602 106.494 0.00 0.00 0.046 C ATOM 7 C UNL d 1 33.268 75.285 107.855 0.00 0.00 0.046 C ATOM 8 C UNL d 1 35.720 77.473 104.328 0.00 0.00 0.010 A ATOM 9 C UNL d 1 33.270 76.479 103.344 0.00 0.00 0.114 A ATOM 10 C UNL d 1 35.238 77.877 103.081 0.00 0.00 0.003 A ATOM 11 C UNL d 1 34.012 77.393 102.593 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 32.015 75.975 102.946 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 30.829 76.561 103.371 0.00 0.00 0.365 C ATOM 14 O UNL d 1 30.338 76.477 104.491 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 30.193 77.283 102.399 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 30.650 77.532 101.055 0.00 0.00 0.151 C ATOM 17 H UNL d 1 29.322 77.696 102.707 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -6.2 2.434 5.332 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 32.036 76.186 105.252 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 31.353 75.531 104.145 0.00 0.00 0.065 C ATOM 3 C UNL d 1 31.699 74.024 104.151 0.00 0.00 0.079 C ATOM 4 C UNL d 1 32.782 74.005 105.160 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 32.909 75.253 105.749 0.00 0.00 0.110 A ATOM 6 C UNL d 1 31.820 76.206 102.851 0.00 0.00 0.046 C ATOM 7 C UNL d 1 29.851 75.753 104.339 0.00 0.00 0.046 C ATOM 8 C UNL d 1 33.571 72.941 105.563 0.00 0.00 0.010 A ATOM 9 C UNL d 1 33.835 75.485 106.752 0.00 0.00 0.114 A ATOM 10 C UNL d 1 34.499 73.155 106.584 0.00 0.00 0.003 A ATOM 11 C UNL d 1 34.625 74.417 107.187 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 33.872 76.770 107.329 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 35.068 77.357 107.723 0.00 0.00 0.365 C ATOM 14 O UNL d 1 35.396 77.637 108.870 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 35.917 77.627 106.685 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 35.719 77.318 105.291 0.00 0.00 0.151 C ATOM 17 H UNL d 1 36.780 78.068 106.973 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -6.0 1.702 3.520 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 33.642 77.694 104.017 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 35.001 77.815 103.508 0.00 0.00 0.065 C ATOM 3 C UNL d 1 35.960 77.008 104.413 0.00 0.00 0.079 C ATOM 4 C UNL d 1 35.053 76.683 105.537 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 33.760 77.087 105.241 0.00 0.00 0.110 A ATOM 6 C UNL d 1 35.359 79.305 103.504 0.00 0.00 0.046 C ATOM 7 C UNL d 1 35.004 77.272 102.077 0.00 0.00 0.046 C ATOM 8 C UNL d 1 35.344 76.032 106.724 0.00 0.00 0.010 A ATOM 9 C UNL d 1 32.717 76.865 106.123 0.00 0.00 0.114 A ATOM 10 C UNL d 1 34.299 75.787 107.617 0.00 0.00 0.003 A ATOM 11 C UNL d 1 32.987 76.190 107.316 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 31.425 77.268 105.729 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 30.553 76.394 105.091 0.00 0.00 0.365 C ATOM 14 O UNL d 1 30.604 75.170 105.118 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 29.568 77.021 104.379 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 29.326 78.439 104.284 0.00 0.00 0.151 C ATOM 17 H UNL d 1 28.944 76.383 103.904 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -5.9 2.562 5.082 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 33.272 76.262 105.660 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 32.180 76.302 104.698 0.00 0.00 0.065 C ATOM 3 C UNL d 1 31.705 74.860 104.405 0.00 0.00 0.079 C ATOM 4 C UNL d 1 32.775 74.088 105.075 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 33.616 74.940 105.774 0.00 0.00 0.110 A ATOM 6 C UNL d 1 32.706 76.985 103.432 0.00 0.00 0.046 C ATOM 7 C UNL d 1 31.056 77.138 105.316 0.00 0.00 0.046 C ATOM 8 C UNL d 1 32.965 72.716 105.102 0.00 0.00 0.010 A ATOM 9 C UNL d 1 34.680 74.455 106.514 0.00 0.00 0.114 A ATOM 10 C UNL d 1 34.026 72.210 105.857 0.00 0.00 0.003 A ATOM 11 C UNL d 1 34.874 73.072 106.571 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 35.461 75.385 107.230 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 35.910 76.562 106.644 0.00 0.00 0.365 C ATOM 14 O UNL d 1 36.588 76.654 105.628 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 35.527 77.691 107.314 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 34.689 77.771 108.484 0.00 0.00 0.151 C ATOM 17 H UNL d 1 35.868 78.546 106.894 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -5.8 2.380 5.209 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 31.702 76.731 105.016 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 30.547 76.404 104.192 0.00 0.00 0.065 C ATOM 3 C UNL d 1 30.430 74.868 104.064 0.00 0.00 0.079 C ATOM 4 C UNL d 1 31.721 74.453 104.657 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 32.380 75.552 105.185 0.00 0.00 0.110 A ATOM 6 C UNL d 1 30.756 77.063 102.824 0.00 0.00 0.046 C ATOM 7 C UNL d 1 29.313 76.997 104.875 0.00 0.00 0.046 C ATOM 8 C UNL d 1 32.256 73.180 104.762 0.00 0.00 0.010 A ATOM 9 C UNL d 1 33.600 75.420 105.826 0.00 0.00 0.114 A ATOM 10 C UNL d 1 33.479 73.029 105.420 0.00 0.00 0.003 A ATOM 11 C UNL d 1 34.145 74.140 105.962 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 34.184 76.580 106.373 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 35.559 76.777 106.363 0.00 0.00 0.365 C ATOM 14 O UNL d 1 36.345 76.457 107.248 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 36.019 77.395 105.233 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 35.251 77.788 104.078 0.00 0.00 0.151 C ATOM 17 H UNL d 1 37.018 77.550 105.235 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL