MODEL 1 REMARK VINA RESULT: -6.0 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 -1.499 1.504 8.873 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -0.446 0.499 8.848 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.076 -0.904 9.012 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.463 -0.532 9.368 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -2.635 0.839 9.257 0.00 0.00 0.110 A ATOM 6 C UNL d 1 0.520 0.815 9.995 0.00 0.00 0.046 C ATOM 7 C UNL d 1 0.277 0.625 7.505 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -3.517 -1.357 9.723 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -3.860 1.435 9.506 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -4.763 -0.773 9.963 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -4.940 0.616 9.844 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -3.961 2.829 9.328 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -4.887 3.386 8.454 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -5.035 3.097 7.273 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -5.676 4.346 9.027 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -5.676 4.769 10.404 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -6.339 4.760 8.385 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -5.1 3.670 5.675 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 -1.508 2.200 10.640 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -2.048 1.036 9.953 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.007 -0.106 9.987 0.00 0.00 0.079 C ATOM 4 C UNL d 1 0.171 0.625 10.506 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -0.186 1.915 10.865 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -2.368 1.457 8.514 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -3.334 0.632 10.677 0.00 0.00 0.046 C ATOM 8 C UNL d 1 1.464 0.164 10.690 0.00 0.00 0.010 A ATOM 9 C UNL d 1 0.736 2.792 11.410 0.00 0.00 0.114 A ATOM 10 C UNL d 1 2.402 1.032 11.253 0.00 0.00 0.003 A ATOM 11 C UNL d 1 2.040 2.338 11.624 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 0.282 4.071 11.789 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 0.745 4.697 12.940 0.00 0.00 0.365 C ATOM 14 O UNL d 1 0.513 4.357 14.094 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 1.526 5.793 12.694 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 1.943 6.298 11.411 0.00 0.00 0.151 C ATOM 17 H UNL d 1 1.849 6.255 13.534 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -5.0 2.889 5.320 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 -2.914 0.204 8.740 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.170 0.680 9.302 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -3.946 1.101 10.772 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.578 0.580 10.991 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -2.053 0.100 9.802 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.185 -0.463 9.197 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -4.630 1.867 8.452 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -1.831 0.572 12.157 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -0.768 -0.413 9.737 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -0.528 0.072 12.105 0.00 0.00 0.003 A ATOM 11 C UNL d 1 0.009 -0.409 10.898 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -0.294 -0.841 8.481 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 0.381 0.022 7.625 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -0.128 0.864 6.894 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 1.740 -0.135 7.645 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 2.504 -1.029 8.477 0.00 0.00 0.151 C ATOM 17 H UNL d 1 2.227 0.484 7.011 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.9 2.312 4.869 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 -3.191 2.517 8.800 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.630 2.739 8.805 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.335 1.501 9.405 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -4.200 0.554 9.467 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.021 1.196 9.125 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.065 2.982 7.356 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -4.898 3.988 9.648 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -4.204 -0.779 9.846 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -1.807 0.530 9.139 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -2.986 -1.460 9.880 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -1.788 -0.808 9.540 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -0.649 1.267 8.819 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 0.212 0.865 7.806 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -0.098 0.609 6.648 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 1.518 0.762 8.202 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 2.065 1.075 9.498 0.00 0.00 0.151 C ATOM 17 H UNL d 1 2.140 0.455 7.467 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.7 3.093 4.996 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 -0.035 4.007 11.447 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 1.074 4.632 12.155 0.00 0.00 0.065 C ATOM 3 C UNL d 1 2.309 3.704 12.091 0.00 0.00 0.079 C ATOM 4 C UNL d 1 1.692 2.480 11.533 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 0.374 2.726 11.181 0.00 0.00 0.110 A ATOM 6 C UNL d 1 0.624 4.864 13.602 0.00 0.00 0.046 C ATOM 7 C UNL d 1 1.355 5.973 11.473 0.00 0.00 0.046 C ATOM 8 C UNL d 1 2.272 1.243 11.309 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -0.413 1.743 10.604 0.00 0.00 0.114 A ATOM 10 C UNL d 1 1.496 0.246 10.714 0.00 0.00 0.003 A ATOM 11 C UNL d 1 0.162 0.495 10.350 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -1.729 2.087 10.236 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -2.338 1.539 9.114 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -1.952 1.642 7.956 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -3.475 0.832 9.395 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -4.039 0.565 10.693 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -3.924 0.446 8.574 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.7 2.842 4.990 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 -2.846 0.410 10.357 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.030 0.087 9.572 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -3.664 -0.978 8.513 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.190 -0.987 8.643 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -1.799 -0.192 9.709 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -4.516 1.383 8.916 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -5.091 -0.440 10.541 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -1.259 -1.688 7.895 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -0.466 -0.062 10.059 0.00 0.00 0.114 A ATOM 10 C UNL d 1 0.088 -1.579 8.245 0.00 0.00 0.003 A ATOM 11 C UNL d 1 0.486 -0.779 9.330 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -0.156 0.731 11.183 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 0.064 2.098 11.070 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -0.791 2.959 10.899 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 1.381 2.454 11.165 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 2.504 1.587 11.420 0.00 0.00 0.151 C ATOM 17 H UNL d 1 1.539 3.448 11.068 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.7 2.399 4.988 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 -3.308 2.950 9.333 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.730 2.994 9.025 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.387 1.661 9.453 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -4.183 0.859 9.759 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.047 1.651 9.684 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -4.868 3.225 7.516 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -5.329 4.176 9.792 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -4.101 -0.474 10.125 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -1.792 1.138 9.962 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -2.843 -1.003 10.423 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -1.692 -0.200 10.354 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -0.694 2.020 9.904 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 0.162 2.187 10.986 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -0.110 2.729 12.050 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 1.416 1.679 10.778 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 1.889 0.967 9.619 0.00 0.00 0.151 C ATOM 17 H UNL d 1 2.041 1.815 11.561 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.7 2.143 4.147 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 -1.551 -0.146 10.705 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -0.675 -0.231 11.865 0.00 0.00 0.065 C ATOM 3 C UNL d 1 0.746 0.228 11.467 0.00 0.00 0.079 C ATOM 4 C UNL d 1 0.597 0.308 9.997 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -0.725 0.098 9.638 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -0.680 -1.688 12.340 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -1.264 0.675 12.950 0.00 0.00 0.046 C ATOM 8 C UNL d 1 1.560 0.592 9.044 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -1.130 0.155 8.315 0.00 0.00 0.114 A ATOM 10 C UNL d 1 1.165 0.668 7.706 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -0.176 0.462 7.341 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -2.500 -0.027 8.039 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -3.451 0.907 8.430 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -3.441 2.105 8.174 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -4.470 0.376 9.174 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -4.669 -1.009 9.520 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -5.153 1.060 9.470 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.6 1.912 3.290 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 -1.357 1.519 10.476 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -0.426 1.399 11.590 0.00 0.00 0.065 C ATOM 3 C UNL d 1 0.630 0.320 11.259 0.00 0.00 0.079 C ATOM 4 C UNL d 1 0.036 -0.266 10.037 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -1.073 0.466 9.645 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -1.241 1.022 12.832 0.00 0.00 0.046 C ATOM 7 C UNL d 1 0.228 2.769 11.789 0.00 0.00 0.046 C ATOM 8 C UNL d 1 0.476 -1.349 9.294 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -1.788 0.137 8.505 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -0.225 -1.684 8.134 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -1.346 -0.939 7.731 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -2.877 0.958 8.153 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -4.129 0.797 8.735 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -4.646 -0.265 9.060 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -4.798 1.973 8.936 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -4.322 3.306 8.668 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -5.715 1.850 9.346 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL