MODEL 1 REMARK VINA RESULT: -6.2 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 32.554 76.553 107.317 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 33.143 77.137 105.098 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 34.654 76.129 106.431 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 35.512 77.149 104.549 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 32.327 77.460 106.252 0.00 0.00 0.314 C ATOM 6 C UNL d 1 34.480 76.852 105.274 0.00 0.00 0.725 C ATOM 7 C UNL d 1 33.936 76.523 107.611 0.00 0.00 0.313 C ATOM 8 C UNL d 1 35.517 74.969 106.517 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 32.424 76.625 103.921 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 31.888 75.223 104.014 0.00 0.00 0.021 A ATOM 11 S UNL d 1 30.238 74.939 104.434 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 30.508 73.270 104.285 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 29.219 72.164 104.530 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 31.720 72.880 103.980 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 32.514 74.003 103.828 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 35.371 78.033 103.550 0.00 0.00 0.001 N ATOM 17 O UNL d 1 35.523 79.251 103.742 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 35.152 77.574 102.416 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -5.9 3.481 5.033 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 30.899 77.879 102.884 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 31.054 75.856 104.107 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 32.811 76.567 102.890 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 32.880 74.355 103.535 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 30.180 76.772 103.398 0.00 0.00 0.314 C ATOM 6 C UNL d 1 32.255 75.490 103.537 0.00 0.00 0.725 C ATOM 7 C UNL d 1 31.966 77.407 102.086 0.00 0.00 0.313 C ATOM 8 C UNL d 1 34.214 76.914 102.990 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 30.874 75.790 105.566 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 32.105 75.985 106.408 0.00 0.00 0.021 A ATOM 11 S UNL d 1 32.689 77.571 106.756 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 33.944 76.886 107.672 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 35.072 77.898 108.478 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 34.004 75.581 107.730 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 32.949 75.062 107.000 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 32.239 73.260 103.973 0.00 0.00 0.001 N ATOM 17 O UNL d 1 31.287 72.775 103.339 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 32.685 72.716 104.997 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -5.8 3.394 4.773 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 29.434 75.347 105.106 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 31.114 76.405 103.812 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 29.124 77.419 104.112 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 30.417 78.255 102.395 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 30.548 75.145 104.254 0.00 0.00 0.314 C ATOM 6 C UNL d 1 30.274 77.401 103.359 0.00 0.00 0.725 C ATOM 7 C UNL d 1 28.494 76.173 104.449 0.00 0.00 0.313 C ATOM 8 C UNL d 1 28.519 78.640 104.604 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 32.441 76.741 104.349 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 32.895 75.971 105.559 0.00 0.00 0.021 A ATOM 11 S UNL d 1 33.817 74.523 105.383 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 33.884 74.385 107.075 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 34.746 73.089 107.798 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 33.261 75.295 107.778 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 32.689 76.205 106.907 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 31.430 78.095 101.530 0.00 0.00 0.001 N ATOM 17 O UNL d 1 31.463 77.128 100.751 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 32.291 78.991 101.495 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -5.8 1.043 1.187 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 32.401 76.527 107.211 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 32.945 77.092 104.975 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 34.475 76.074 106.278 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 35.301 77.074 104.371 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 32.160 77.430 106.147 0.00 0.00 0.314 C ATOM 6 C UNL d 1 34.283 76.792 105.122 0.00 0.00 0.725 C ATOM 7 C UNL d 1 33.790 76.483 107.473 0.00 0.00 0.313 C ATOM 8 C UNL d 1 35.328 74.905 106.351 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 32.193 76.581 103.818 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 31.145 75.540 104.100 0.00 0.00 0.021 A ATOM 11 S UNL d 1 31.557 73.864 104.129 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 29.943 73.494 104.502 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 29.471 71.864 104.760 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 29.099 74.491 104.583 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 29.790 75.667 104.348 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 35.146 77.954 103.370 0.00 0.00 0.001 N ATOM 17 O UNL d 1 35.266 79.175 103.563 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 34.948 77.489 102.235 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -5.6 2.331 2.735 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 32.706 76.719 107.394 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 33.357 77.029 105.136 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 34.921 76.643 106.712 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 35.708 77.491 104.717 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 32.387 77.350 106.166 0.00 0.00 0.314 C ATOM 6 C UNL d 1 34.702 77.095 105.432 0.00 0.00 0.725 C ATOM 7 C UNL d 1 34.029 77.060 107.758 0.00 0.00 0.313 C ATOM 8 C UNL d 1 36.004 75.746 107.061 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 32.878 76.168 104.043 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 31.975 76.809 103.026 0.00 0.00 0.021 A ATOM 11 S UNL d 1 30.270 76.879 103.286 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 30.098 77.696 101.807 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 28.548 78.215 101.286 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 31.183 77.906 101.105 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 32.261 77.392 101.804 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 35.471 78.131 103.562 0.00 0.00 0.001 N ATOM 17 O UNL d 1 35.238 79.351 103.538 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 35.564 77.465 102.516 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -5.6 3.709 5.013 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 34.129 74.398 106.507 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 32.417 74.673 104.891 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 32.529 76.071 106.655 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 30.528 76.075 105.508 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 33.302 73.740 105.563 0.00 0.00 0.314 C ATOM 6 C UNL d 1 31.731 75.608 105.635 0.00 0.00 0.725 C ATOM 7 C UNL d 1 33.315 75.129 107.403 0.00 0.00 0.313 C ATOM 8 C UNL d 1 32.633 77.472 107.006 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 32.697 74.917 103.467 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 33.230 76.276 103.107 0.00 0.00 0.021 A ATOM 11 S UNL d 1 34.612 76.920 103.915 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 34.505 78.312 102.948 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 35.663 79.567 103.115 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 33.520 78.373 102.089 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 32.785 77.205 102.183 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 29.684 75.470 104.659 0.00 0.00 0.001 N ATOM 17 O UNL d 1 29.263 74.322 104.878 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 29.289 76.134 103.685 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -5.6 3.012 4.025 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 34.880 76.250 107.255 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 33.113 75.526 105.852 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 34.364 74.009 106.954 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 33.099 73.179 105.214 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 34.116 76.545 106.099 0.00 0.00 0.314 C ATOM 6 C UNL d 1 33.470 74.196 105.927 0.00 0.00 0.725 C ATOM 7 C UNL d 1 35.432 74.954 107.126 0.00 0.00 0.313 C ATOM 8 C UNL d 1 34.274 72.909 107.892 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 31.715 75.932 106.058 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 31.069 76.718 104.950 0.00 0.00 0.021 A ATOM 11 S UNL d 1 29.481 77.365 105.142 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 29.585 78.031 103.583 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 28.289 78.966 102.958 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 30.679 77.802 102.903 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 31.531 77.044 103.687 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 32.406 73.395 104.086 0.00 0.00 0.001 N ATOM 17 O UNL d 1 32.857 74.118 103.182 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 31.330 72.786 103.957 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -5.5 3.425 4.856 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 30.011 73.872 104.829 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 31.673 75.118 103.688 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 29.869 76.168 104.536 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 31.079 77.368 102.983 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 30.998 73.840 103.814 0.00 0.00 0.314 C ATOM 6 C UNL d 1 30.926 76.276 103.663 0.00 0.00 0.725 C ATOM 7 C UNL d 1 29.122 74.942 104.575 0.00 0.00 0.313 C ATOM 8 C UNL d 1 29.477 77.230 105.440 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 33.079 75.151 104.117 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 33.349 75.642 105.513 0.00 0.00 0.021 A ATOM 11 S UNL d 1 34.640 76.746 105.822 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 34.214 76.753 107.465 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 35.078 77.737 108.574 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 33.216 75.990 107.832 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 32.721 75.348 106.711 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 31.971 77.388 101.980 0.00 0.00 0.001 N ATOM 17 O UNL d 1 31.671 76.984 100.844 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 33.081 77.893 102.221 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -5.5 2.865 4.974 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 34.042 77.557 101.348 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 32.999 76.622 103.259 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 31.754 77.681 101.707 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 30.728 77.347 103.745 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 34.203 77.221 102.715 0.00 0.00 0.314 C ATOM 6 C UNL d 1 31.777 77.204 102.997 0.00 0.00 0.725 C ATOM 7 C UNL d 1 32.903 78.383 101.206 0.00 0.00 0.313 C ATOM 8 C UNL d 1 30.630 77.495 100.813 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 33.083 75.192 103.594 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 33.638 74.847 104.949 0.00 0.00 0.021 A ATOM 11 S UNL d 1 33.539 73.234 105.554 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 34.345 73.734 106.962 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 34.713 72.596 108.193 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 34.665 74.999 107.056 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 34.255 75.640 105.900 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 30.827 77.083 105.057 0.00 0.00 0.001 N ATOM 17 O UNL d 1 30.283 76.082 105.555 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 31.542 77.841 105.734 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL