MODEL 1 REMARK VINA RESULT: -4.7 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 38.287 -37.368 -46.726 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 39.727 -37.205 -46.868 0.00 0.00 0.065 C ATOM 3 C UNL d 1 40.445 -38.051 -45.792 0.00 0.00 0.079 C ATOM 4 C UNL d 1 39.292 -38.447 -44.953 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 38.107 -38.039 -45.545 0.00 0.00 0.110 A ATOM 6 C UNL d 1 40.040 -35.713 -46.706 0.00 0.00 0.046 C ATOM 7 C UNL d 1 40.104 -37.668 -48.277 0.00 0.00 0.046 C ATOM 8 C UNL d 1 39.289 -39.159 -43.765 0.00 0.00 0.010 A ATOM 9 C UNL d 1 36.879 -38.320 -44.969 0.00 0.00 0.114 A ATOM 10 C UNL d 1 38.058 -39.464 -43.179 0.00 0.00 0.003 A ATOM 11 C UNL d 1 36.856 -39.058 -43.782 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 35.720 -37.909 -45.657 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 35.030 -36.759 -45.296 0.00 0.00 0.365 C ATOM 14 O UNL d 1 34.644 -36.467 -44.170 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 34.784 -35.913 -46.342 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 35.210 -36.069 -47.710 0.00 0.00 0.151 C ATOM 17 H UNL d 1 34.268 -35.084 -46.079 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -4.7 2.327 3.703 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 38.346 -37.507 -46.311 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 38.954 -36.404 -47.042 0.00 0.00 0.065 C ATOM 3 C UNL d 1 38.266 -35.081 -46.637 0.00 0.00 0.079 C ATOM 4 C UNL d 1 37.123 -35.605 -45.857 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 37.238 -36.978 -45.702 0.00 0.00 0.110 A ATOM 6 C UNL d 1 38.777 -36.691 -48.537 0.00 0.00 0.046 C ATOM 7 C UNL d 1 40.443 -36.384 -46.686 0.00 0.00 0.046 C ATOM 8 C UNL d 1 36.073 -34.907 -45.284 0.00 0.00 0.010 A ATOM 9 C UNL d 1 36.305 -37.701 -44.978 0.00 0.00 0.114 A ATOM 10 C UNL d 1 35.132 -35.621 -44.538 0.00 0.00 0.003 A ATOM 11 C UNL d 1 35.252 -37.011 -44.374 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 36.519 -39.087 -44.832 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 37.154 -39.611 -43.713 0.00 0.00 0.365 C ATOM 14 O UNL d 1 37.034 -39.217 -42.559 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 37.983 -40.663 -43.992 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 38.200 -41.287 -45.272 0.00 0.00 0.151 C ATOM 17 H UNL d 1 38.456 -41.032 -43.178 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -4.6 2.616 4.050 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 38.821 -36.325 -46.396 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 38.672 -35.022 -47.029 0.00 0.00 0.065 C ATOM 3 C UNL d 1 37.385 -34.344 -46.506 0.00 0.00 0.079 C ATOM 4 C UNL d 1 36.771 -35.473 -45.772 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 37.640 -36.552 -45.739 0.00 0.00 0.110 A ATOM 6 C UNL d 1 38.607 -35.251 -48.543 0.00 0.00 0.046 C ATOM 7 C UNL d 1 39.913 -34.198 -46.677 0.00 0.00 0.046 C ATOM 8 C UNL d 1 35.542 -35.525 -45.135 0.00 0.00 0.010 A ATOM 9 C UNL d 1 37.308 -37.724 -45.079 0.00 0.00 0.114 A ATOM 10 C UNL d 1 35.199 -36.694 -44.453 0.00 0.00 0.003 A ATOM 11 C UNL d 1 36.082 -37.787 -44.413 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 38.265 -38.758 -45.056 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 38.683 -39.337 -43.864 0.00 0.00 0.365 C ATOM 14 O UNL d 1 39.356 -38.799 -42.993 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 38.273 -40.633 -43.708 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 37.437 -41.398 -44.598 0.00 0.00 0.151 C ATOM 17 H UNL d 1 38.592 -41.056 -42.846 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.6 2.432 4.463 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 38.901 -38.570 -44.742 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 38.282 -39.628 -43.955 0.00 0.00 0.065 C ATOM 3 C UNL d 1 36.759 -39.375 -43.869 0.00 0.00 0.079 C ATOM 4 C UNL d 1 36.684 -38.011 -44.438 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 37.925 -37.625 -44.922 0.00 0.00 0.110 A ATOM 6 C UNL d 1 38.931 -39.610 -42.567 0.00 0.00 0.046 C ATOM 7 C UNL d 1 38.583 -40.955 -44.656 0.00 0.00 0.046 C ATOM 8 C UNL d 1 35.581 -37.184 -44.561 0.00 0.00 0.010 A ATOM 9 C UNL d 1 38.109 -36.398 -45.535 0.00 0.00 0.114 A ATOM 10 C UNL d 1 35.747 -35.949 -45.191 0.00 0.00 0.003 A ATOM 11 C UNL d 1 37.002 -35.559 -45.688 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 39.391 -36.100 -46.037 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 39.724 -36.331 -47.366 0.00 0.00 0.365 C ATOM 14 O UNL d 1 39.582 -37.383 -47.978 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 40.259 -35.241 -47.997 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 40.445 -33.920 -47.453 0.00 0.00 0.151 C ATOM 17 H UNL d 1 40.514 -35.417 -48.960 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.5 1.676 1.903 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 38.092 -39.575 -47.063 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 39.398 -40.151 -47.353 0.00 0.00 0.065 C ATOM 3 C UNL d 1 40.050 -40.626 -46.035 0.00 0.00 0.079 C ATOM 4 C UNL d 1 39.117 -40.036 -45.050 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 38.030 -39.471 -45.698 0.00 0.00 0.110 A ATOM 6 C UNL d 1 40.239 -39.065 -48.033 0.00 0.00 0.046 C ATOM 7 C UNL d 1 39.179 -41.321 -48.315 0.00 0.00 0.046 C ATOM 8 C UNL d 1 39.202 -40.039 -43.667 0.00 0.00 0.010 A ATOM 9 C UNL d 1 36.997 -38.880 -44.991 0.00 0.00 0.114 A ATOM 10 C UNL d 1 38.160 -39.461 -42.939 0.00 0.00 0.003 A ATOM 11 C UNL d 1 37.054 -38.894 -43.595 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 35.908 -38.367 -45.724 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 35.399 -37.097 -45.478 0.00 0.00 0.365 C ATOM 14 O UNL d 1 34.691 -36.770 -44.534 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 35.756 -36.170 -46.418 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 36.621 -36.365 -47.554 0.00 0.00 0.151 C ATOM 17 H UNL d 1 35.372 -35.250 -46.245 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.5 2.367 4.369 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 38.981 -38.343 -44.677 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 38.412 -39.514 -44.025 0.00 0.00 0.065 C ATOM 3 C UNL d 1 36.869 -39.413 -44.051 0.00 0.00 0.079 C ATOM 4 C UNL d 1 36.703 -38.021 -44.525 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 37.932 -37.483 -44.872 0.00 0.00 0.110 A ATOM 6 C UNL d 1 38.945 -39.546 -42.588 0.00 0.00 0.046 C ATOM 7 C UNL d 1 38.898 -40.747 -44.790 0.00 0.00 0.046 C ATOM 8 C UNL d 1 35.534 -37.294 -44.682 0.00 0.00 0.010 A ATOM 9 C UNL d 1 38.039 -36.198 -45.377 0.00 0.00 0.114 A ATOM 10 C UNL d 1 35.624 -36.002 -45.205 0.00 0.00 0.003 A ATOM 11 C UNL d 1 36.869 -35.458 -45.563 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 39.320 -35.742 -45.745 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 39.547 -35.117 -46.965 0.00 0.00 0.365 C ATOM 14 O UNL d 1 39.324 -33.942 -47.231 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 40.066 -35.947 -47.921 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 40.439 -37.330 -47.767 0.00 0.00 0.151 C ATOM 17 H UNL d 1 40.216 -35.493 -48.812 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.4 1.705 3.462 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 37.832 -38.432 -44.195 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 38.716 -39.581 -44.059 0.00 0.00 0.065 C ATOM 3 C UNL d 1 40.046 -39.291 -44.791 0.00 0.00 0.079 C ATOM 4 C UNL d 1 39.689 -38.046 -45.506 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 38.433 -37.612 -45.114 0.00 0.00 0.110 A ATOM 6 C UNL d 1 37.996 -40.790 -44.666 0.00 0.00 0.046 C ATOM 7 C UNL d 1 38.947 -39.807 -42.563 0.00 0.00 0.046 C ATOM 8 C UNL d 1 40.445 -37.321 -46.412 0.00 0.00 0.010 A ATOM 9 C UNL d 1 37.884 -36.445 -45.618 0.00 0.00 0.114 A ATOM 10 C UNL d 1 39.912 -36.134 -46.918 0.00 0.00 0.003 A ATOM 11 C UNL d 1 38.641 -35.688 -46.516 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 36.620 -36.051 -45.135 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 36.275 -34.711 -45.010 0.00 0.00 0.365 C ATOM 14 O UNL d 1 36.695 -33.929 -44.166 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 35.372 -34.285 -45.947 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 34.820 -35.048 -47.037 0.00 0.00 0.151 C ATOM 17 H UNL d 1 35.112 -33.313 -45.844 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.4 1.406 3.353 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 37.837 -38.524 -44.218 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 38.795 -39.605 -44.031 0.00 0.00 0.065 C ATOM 3 C UNL d 1 40.128 -39.230 -44.720 0.00 0.00 0.079 C ATOM 4 C UNL d 1 39.709 -38.024 -45.469 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 38.411 -37.675 -45.128 0.00 0.00 0.110 A ATOM 6 C UNL d 1 38.186 -40.871 -44.644 0.00 0.00 0.046 C ATOM 7 C UNL d 1 38.987 -39.792 -42.525 0.00 0.00 0.046 C ATOM 8 C UNL d 1 40.444 -37.259 -46.359 0.00 0.00 0.010 A ATOM 9 C UNL d 1 37.800 -36.558 -45.671 0.00 0.00 0.114 A ATOM 10 C UNL d 1 39.847 -36.120 -46.903 0.00 0.00 0.003 A ATOM 11 C UNL d 1 38.534 -35.762 -46.554 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 36.494 -36.249 -45.240 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 35.377 -36.617 -45.980 0.00 0.00 0.365 C ATOM 14 O UNL d 1 34.933 -37.751 -46.110 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 34.760 -35.567 -46.603 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 35.110 -34.172 -46.517 0.00 0.00 0.151 C ATOM 17 H UNL d 1 33.956 -35.839 -47.153 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.4 2.346 4.311 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 35.798 -37.140 -46.476 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 35.553 -35.776 -46.921 0.00 0.00 0.065 C ATOM 3 C UNL d 1 36.901 -35.098 -47.258 0.00 0.00 0.079 C ATOM 4 C UNL d 1 37.844 -36.106 -46.724 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 37.156 -37.236 -46.311 0.00 0.00 0.110 A ATOM 6 C UNL d 1 34.829 -35.044 -45.785 0.00 0.00 0.046 C ATOM 7 C UNL d 1 34.649 -35.852 -48.154 0.00 0.00 0.046 C ATOM 8 C UNL d 1 39.226 -36.044 -46.650 0.00 0.00 0.010 A ATOM 9 C UNL d 1 37.820 -38.338 -45.802 0.00 0.00 0.114 A ATOM 10 C UNL d 1 39.912 -37.154 -46.153 0.00 0.00 0.003 A ATOM 11 C UNL d 1 39.216 -38.303 -45.740 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 37.050 -39.463 -45.445 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 37.122 -40.021 -44.175 0.00 0.00 0.365 C ATOM 14 O UNL d 1 36.882 -39.451 -43.117 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 37.507 -41.334 -44.172 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 37.772 -42.169 -45.315 0.00 0.00 0.151 C ATOM 17 H UNL d 1 37.573 -41.733 -43.245 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL