MODEL 1 REMARK VINA RESULT: -4.1 0.000 0.000 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 41.806 62.360 58.309 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 42.101 64.198 56.842 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 43.055 64.228 58.883 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 42.930 66.267 57.814 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 41.230 63.113 57.256 0.00 0.00 0.314 C ATOM 6 C UNL d 1 42.690 64.994 57.801 0.00 0.00 0.725 C ATOM 7 C UNL d 1 42.141 63.233 59.370 0.00 0.00 0.313 C ATOM 8 C UNL d 1 44.333 64.360 59.552 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 42.711 64.064 55.511 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 44.193 63.811 55.469 0.00 0.00 0.021 A ATOM 11 S UNL d 1 45.269 64.998 54.825 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 46.576 63.971 55.173 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 48.181 64.478 54.836 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 46.303 62.805 55.698 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 44.933 62.711 55.865 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 42.381 67.040 56.865 0.00 0.00 0.001 N ATOM 17 O UNL d 1 41.177 67.348 56.902 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 43.142 67.491 55.992 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -4.1 3.686 4.915 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 40.675 64.140 56.525 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 43.008 63.728 56.497 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 42.242 65.843 56.380 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 44.444 65.548 55.764 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 41.691 63.223 56.159 0.00 0.00 0.314 C ATOM 6 C UNL d 1 43.333 65.030 56.183 0.00 0.00 0.725 C ATOM 7 C UNL d 1 40.952 65.395 55.935 0.00 0.00 0.313 C ATOM 8 C UNL d 1 42.323 67.133 57.035 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 43.708 63.030 57.587 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 43.109 63.153 58.961 0.00 0.00 0.021 A ATOM 11 S UNL d 1 41.934 62.015 59.512 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 41.862 62.838 60.996 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 40.844 62.260 62.251 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 42.606 63.906 61.129 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 43.320 64.090 59.958 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 45.431 64.732 55.365 0.00 0.00 0.001 N ATOM 17 O UNL d 1 45.302 64.006 54.364 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 46.500 64.787 55.997 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -4.0 2.305 3.160 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 41.225 63.382 56.773 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 43.412 63.174 57.661 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 41.627 62.987 59.023 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 43.646 63.346 60.076 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 42.580 63.776 56.637 0.00 0.00 0.314 C ATOM 6 C UNL d 1 42.986 63.186 58.972 0.00 0.00 0.725 C ATOM 7 C UNL d 1 40.788 63.679 58.084 0.00 0.00 0.313 C ATOM 8 C UNL d 1 40.992 62.093 59.969 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 44.366 62.153 57.201 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 45.407 62.598 56.211 0.00 0.00 0.021 A ATOM 11 S UNL d 1 46.496 63.879 56.599 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 47.230 63.688 55.080 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 48.573 64.665 54.644 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 46.733 62.780 54.280 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 45.682 62.156 54.929 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 44.922 63.756 60.015 0.00 0.00 0.001 N ATOM 17 O UNL d 1 45.208 64.926 59.710 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 45.796 62.937 60.346 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -3.8 3.075 4.416 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 44.977 62.268 54.056 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 43.968 63.344 55.911 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 46.196 63.488 55.607 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 45.439 64.061 57.709 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 43.904 62.232 54.981 0.00 0.00 0.314 C ATOM 6 C UNL d 1 45.170 63.657 56.507 0.00 0.00 0.725 C ATOM 7 C UNL d 1 46.198 62.322 54.768 0.00 0.00 0.313 C ATOM 8 C UNL d 1 47.275 64.441 55.447 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 42.922 64.368 55.766 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 43.357 65.708 55.240 0.00 0.00 0.021 A ATOM 11 S UNL d 1 42.615 67.158 55.810 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 43.641 68.058 54.800 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 43.560 69.772 54.797 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 44.476 67.392 54.043 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 44.310 66.041 54.294 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 44.475 64.015 58.641 0.00 0.00 0.001 N ATOM 17 O UNL d 1 44.220 62.963 59.251 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 43.901 65.082 58.914 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -3.7 2.861 3.876 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 39.996 63.489 57.916 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 42.205 64.191 57.423 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 40.492 64.895 56.140 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 42.593 65.162 55.227 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 41.369 63.144 57.980 0.00 0.00 0.314 C ATOM 6 C UNL d 1 41.858 64.762 56.217 0.00 0.00 0.725 C ATOM 7 C UNL d 1 39.662 63.808 56.580 0.00 0.00 0.313 C ATOM 8 C UNL d 1 39.839 66.092 55.650 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 43.039 64.930 58.382 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 44.063 64.133 59.143 0.00 0.00 0.021 A ATOM 11 S UNL d 1 45.462 63.513 58.345 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 45.986 62.854 59.820 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 47.481 62.015 59.905 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 45.211 63.018 60.862 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 44.104 63.750 60.471 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 43.893 64.833 55.210 0.00 0.00 0.001 N ATOM 17 O UNL d 1 44.262 63.680 54.929 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 44.710 65.747 55.416 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -3.6 3.583 5.271 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 42.815 67.669 57.202 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 42.719 65.329 56.838 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 43.207 66.711 55.127 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 42.580 64.574 54.530 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 42.220 66.450 57.612 0.00 0.00 0.314 C ATOM 6 C UNL d 1 42.806 65.441 55.467 0.00 0.00 0.725 C ATOM 7 C UNL d 1 42.622 67.831 55.811 0.00 0.00 0.313 C ATOM 8 C UNL d 1 44.210 66.982 54.118 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 43.574 64.375 57.560 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 43.136 63.989 58.946 0.00 0.00 0.021 A ATOM 11 S UNL d 1 41.663 63.124 59.193 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 41.973 63.113 60.863 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 40.887 62.328 61.934 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 43.057 63.718 61.278 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 43.724 64.225 60.177 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 41.983 63.416 54.849 0.00 0.00 0.001 N ATOM 17 O UNL d 1 40.762 63.362 55.075 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 42.689 62.393 54.838 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -3.5 3.394 4.712 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 42.865 62.453 55.150 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 43.239 64.416 56.424 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 41.246 64.091 55.424 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 41.670 66.249 56.118 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 43.834 63.388 55.591 0.00 0.00 0.314 C ATOM 6 C UNL d 1 42.068 65.020 56.018 0.00 0.00 0.725 C ATOM 7 C UNL d 1 41.816 63.147 54.504 0.00 0.00 0.313 C ATOM 8 C UNL d 1 39.826 64.003 55.694 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 43.603 64.384 57.849 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 42.727 63.559 58.752 0.00 0.00 0.021 A ATOM 11 S UNL d 1 42.722 63.829 60.456 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 41.560 62.602 60.627 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 40.925 62.227 62.176 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 41.182 61.976 59.542 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 41.856 62.523 58.464 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 42.552 67.188 56.494 0.00 0.00 0.001 N ATOM 17 O UNL d 1 43.326 67.708 55.673 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 42.509 67.563 57.678 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -3.5 3.106 4.622 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 45.754 64.886 56.076 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 43.530 64.397 55.420 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 44.191 63.986 57.534 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 42.239 62.946 56.883 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 44.914 64.508 54.999 0.00 0.00 0.314 C ATOM 6 C UNL d 1 43.230 63.725 56.586 0.00 0.00 0.725 C ATOM 7 C UNL d 1 45.574 63.976 57.143 0.00 0.00 0.313 C ATOM 8 C UNL d 1 43.879 64.289 58.916 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 42.611 65.418 54.894 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 42.734 66.800 55.474 0.00 0.00 0.021 A ATOM 11 S UNL d 1 43.085 68.151 54.458 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 43.017 69.166 55.818 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 43.243 70.858 55.641 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 42.786 68.605 56.977 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 42.628 67.244 56.780 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 41.430 62.521 55.900 0.00 0.00 0.001 N ATOM 17 O UNL d 1 41.875 61.879 54.933 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 40.214 62.735 56.036 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -3.4 2.036 3.307 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 43.096 65.781 58.153 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 42.758 63.790 56.914 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 42.719 65.784 55.865 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 41.814 64.022 54.684 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 42.608 64.452 58.196 0.00 0.00 0.314 C ATOM 6 C UNL d 1 42.387 64.454 55.764 0.00 0.00 0.725 C ATOM 7 C UNL d 1 42.458 66.473 57.098 0.00 0.00 0.313 C ATOM 8 C UNL d 1 43.340 66.529 54.790 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 43.752 62.707 56.858 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 44.960 62.943 55.992 0.00 0.00 0.021 A ATOM 11 S UNL d 1 46.140 64.123 56.433 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 47.034 63.716 55.048 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 48.531 64.493 54.732 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 46.535 62.802 54.255 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 45.340 62.360 54.796 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 41.296 62.784 54.675 0.00 0.00 0.001 N ATOM 17 O UNL d 1 40.205 62.539 55.216 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 41.920 61.915 54.042 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL