MODEL 1 REMARK VINA RESULT: -4.3 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 32.422 3.354 -40.914 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 33.699 2.921 -40.366 0.00 0.00 0.065 C ATOM 3 C UNL d 1 34.380 1.953 -41.361 0.00 0.00 0.079 C ATOM 4 C UNL d 1 33.271 1.732 -42.316 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 32.204 2.562 -42.012 0.00 0.00 0.110 A ATOM 6 C UNL d 1 33.415 2.235 -39.025 0.00 0.00 0.046 C ATOM 7 C UNL d 1 34.550 4.173 -40.143 0.00 0.00 0.046 C ATOM 8 C UNL d 1 33.227 0.883 -43.409 0.00 0.00 0.010 A ATOM 9 C UNL d 1 31.053 2.567 -42.782 0.00 0.00 0.114 A ATOM 10 C UNL d 1 32.079 0.888 -44.205 0.00 0.00 0.003 A ATOM 11 C UNL d 1 30.999 1.734 -43.902 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 30.032 3.473 -42.430 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 29.641 4.496 -43.285 0.00 0.00 0.365 C ATOM 14 O UNL d 1 29.010 4.370 -44.328 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 30.032 5.740 -42.869 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 30.726 6.076 -41.652 0.00 0.00 0.151 C ATOM 17 H UNL d 1 29.759 6.481 -43.501 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -4.2 2.124 4.811 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 30.526 5.550 -41.672 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 29.688 6.205 -42.666 0.00 0.00 0.065 C ATOM 3 C UNL d 1 29.364 5.205 -43.800 0.00 0.00 0.079 C ATOM 4 C UNL d 1 30.284 4.101 -43.450 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 30.897 4.355 -42.233 0.00 0.00 0.110 A ATOM 6 C UNL d 1 30.461 7.418 -43.194 0.00 0.00 0.046 C ATOM 7 C UNL d 1 28.412 6.666 -41.956 0.00 0.00 0.046 C ATOM 8 C UNL d 1 30.528 2.926 -44.141 0.00 0.00 0.010 A ATOM 9 C UNL d 1 31.782 3.452 -41.669 0.00 0.00 0.114 A ATOM 10 C UNL d 1 31.407 1.997 -43.578 0.00 0.00 0.003 A ATOM 11 C UNL d 1 32.024 2.251 -42.341 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 32.329 3.767 -40.409 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 33.655 4.159 -40.269 0.00 0.00 0.365 C ATOM 14 O UNL d 1 34.121 5.256 -40.550 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 34.468 3.180 -39.766 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 34.082 1.861 -39.333 0.00 0.00 0.151 C ATOM 17 H UNL d 1 35.435 3.463 -39.679 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -3.7 0.966 1.402 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 32.465 3.443 -40.705 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 33.710 2.795 -40.320 0.00 0.00 0.065 C ATOM 3 C UNL d 1 34.167 1.852 -41.457 0.00 0.00 0.079 C ATOM 4 C UNL d 1 32.964 1.874 -42.319 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 32.051 2.801 -41.843 0.00 0.00 0.110 A ATOM 6 C UNL d 1 33.445 2.020 -39.025 0.00 0.00 0.046 C ATOM 7 C UNL d 1 34.742 3.897 -40.069 0.00 0.00 0.046 C ATOM 8 C UNL d 1 32.714 1.152 -43.475 0.00 0.00 0.010 A ATOM 9 C UNL d 1 30.853 3.033 -42.497 0.00 0.00 0.114 A ATOM 10 C UNL d 1 31.517 1.386 -44.154 0.00 0.00 0.003 A ATOM 11 C UNL d 1 30.593 2.331 -43.677 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 29.998 4.023 -41.972 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 30.337 5.370 -42.010 0.00 0.00 0.365 C ATOM 14 O UNL d 1 31.258 5.905 -41.404 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 29.523 6.120 -42.815 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 28.437 5.651 -43.637 0.00 0.00 0.151 C ATOM 17 H UNL d 1 29.763 7.102 -42.829 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -3.2 2.145 4.895 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 31.651 2.393 -42.489 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 30.958 1.925 -43.682 0.00 0.00 0.065 C ATOM 3 C UNL d 1 30.281 3.125 -44.383 0.00 0.00 0.079 C ATOM 4 C UNL d 1 30.461 4.170 -43.351 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 31.253 3.693 -42.318 0.00 0.00 0.110 A ATOM 6 C UNL d 1 29.926 0.884 -43.236 0.00 0.00 0.046 C ATOM 7 C UNL d 1 32.001 1.271 -44.591 0.00 0.00 0.046 C ATOM 8 C UNL d 1 29.992 5.473 -43.348 0.00 0.00 0.010 A ATOM 9 C UNL d 1 31.595 4.495 -41.243 0.00 0.00 0.114 A ATOM 10 C UNL d 1 30.342 6.300 -42.278 0.00 0.00 0.003 A ATOM 11 C UNL d 1 31.150 5.820 -41.234 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 32.439 3.947 -40.256 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 33.797 4.236 -40.219 0.00 0.00 0.365 C ATOM 14 O UNL d 1 34.303 5.352 -40.232 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 34.595 3.125 -40.167 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 34.173 1.750 -40.089 0.00 0.00 0.151 C ATOM 17 H UNL d 1 35.584 3.338 -40.154 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -2.6 1.331 1.627 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 32.317 4.195 -40.975 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 33.333 3.212 -40.626 0.00 0.00 0.065 C ATOM 3 C UNL d 1 33.398 2.131 -41.730 0.00 0.00 0.079 C ATOM 4 C UNL d 1 32.197 2.487 -42.519 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 31.645 3.667 -42.046 0.00 0.00 0.110 A ATOM 6 C UNL d 1 32.943 2.606 -39.274 0.00 0.00 0.046 C ATOM 7 C UNL d 1 34.666 3.954 -40.502 0.00 0.00 0.046 C ATOM 8 C UNL d 1 31.655 1.832 -43.613 0.00 0.00 0.010 A ATOM 9 C UNL d 1 30.528 4.228 -42.641 0.00 0.00 0.114 A ATOM 10 C UNL d 1 30.538 2.395 -44.233 0.00 0.00 0.003 A ATOM 11 C UNL d 1 29.981 3.594 -43.759 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 30.055 5.452 -42.126 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 29.095 6.200 -42.795 0.00 0.00 0.365 C ATOM 14 O UNL d 1 27.977 5.820 -43.124 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 29.497 7.474 -43.091 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 30.745 8.101 -42.735 0.00 0.00 0.151 C ATOM 17 H UNL d 1 28.802 8.012 -43.591 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -1.4 2.402 5.129 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 31.989 2.189 -42.743 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 30.768 1.969 -43.504 0.00 0.00 0.065 C ATOM 3 C UNL d 1 29.975 3.293 -43.591 0.00 0.00 0.079 C ATOM 4 C UNL d 1 30.735 4.121 -42.628 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 31.864 3.441 -42.199 0.00 0.00 0.110 A ATOM 6 C UNL d 1 29.964 0.883 -42.780 0.00 0.00 0.046 C ATOM 7 C UNL d 1 31.177 1.478 -44.895 0.00 0.00 0.046 C ATOM 8 C UNL d 1 30.468 5.409 -42.195 0.00 0.00 0.010 A ATOM 9 C UNL d 1 32.760 4.019 -41.316 0.00 0.00 0.114 A ATOM 10 C UNL d 1 31.371 6.012 -41.316 0.00 0.00 0.003 A ATOM 11 C UNL d 1 32.520 5.327 -40.886 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 33.906 3.278 -40.964 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 33.824 2.156 -40.148 0.00 0.00 0.365 C ATOM 14 O UNL d 1 33.336 2.109 -39.025 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 34.359 1.028 -40.708 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 34.920 0.890 -42.028 0.00 0.00 0.151 C ATOM 17 H UNL d 1 34.311 0.217 -40.106 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL