MODEL 1 REMARK VINA RESULT: -7.4 0.000 0.000 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 26.335 78.740 103.503 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 27.512 79.261 101.517 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 29.376 76.141 104.798 0.00 0.00 0.103 C ATOM 4 C UNL d 1 28.497 77.760 103.139 0.00 0.00 0.042 C ATOM 5 C UNL d 1 29.547 76.934 103.655 0.00 0.00 0.057 C ATOM 6 C UNL d 1 28.093 76.125 105.361 0.00 0.00 0.103 C ATOM 7 C UNL d 1 27.312 77.897 103.858 0.00 0.00 0.075 C ATOM 8 C UNL d 1 27.122 77.053 104.932 0.00 0.00 0.072 C ATOM 9 C UNL d 1 28.485 78.408 101.891 0.00 0.00 0.142 C ATOM 10 C UNL d 1 26.500 79.422 102.363 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 30.395 75.352 105.308 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 31.271 74.770 104.324 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 32.527 74.071 104.884 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 33.642 74.829 105.637 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 33.749 76.301 105.522 0.00 0.00 0.092 N ATOM 16 C UNL d 1 35.145 76.778 105.421 0.00 0.00 0.298 C ATOM 17 C UNL d 1 35.981 76.485 106.676 0.00 0.00 0.198 C ATOM 18 O UNL d 1 35.404 77.081 107.845 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 34.034 76.693 108.021 0.00 0.00 0.198 C ATOM 20 C UNL d 1 33.200 76.961 106.751 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 27.600 75.291 106.328 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 26.463 75.732 107.051 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 29.430 78.022 100.920 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 29.270 77.098 100.558 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 30.706 78.567 100.717 0.00 0.00 0.035 A ATOM 26 C UNL d 1 31.863 77.964 101.239 0.00 0.00 0.056 A ATOM 27 C UNL d 1 33.121 78.537 101.044 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 34.515 77.756 101.685 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 33.230 79.730 100.346 0.00 0.00 0.138 A ATOM 30 F UNL d 1 34.428 80.295 100.135 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 32.094 80.367 99.856 0.00 0.00 0.046 A ATOM 32 C UNL d 1 30.837 79.793 100.049 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -7.3 3.233 6.184 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 28.662 73.382 104.805 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 30.853 72.738 104.189 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 29.442 77.419 103.923 0.00 0.00 0.103 C ATOM 4 C UNL d 1 30.180 75.053 103.986 0.00 0.00 0.042 C ATOM 5 C UNL d 1 30.379 76.422 103.616 0.00 0.00 0.057 C ATOM 6 C UNL d 1 28.340 77.025 104.693 0.00 0.00 0.103 C ATOM 7 C UNL d 1 28.966 74.660 104.544 0.00 0.00 0.075 C ATOM 8 C UNL d 1 28.088 75.656 104.918 0.00 0.00 0.072 C ATOM 9 C UNL d 1 31.142 74.028 103.932 0.00 0.00 0.142 C ATOM 10 C UNL d 1 29.611 72.467 104.573 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 29.625 78.742 103.553 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 28.775 79.204 102.486 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 29.260 78.868 101.061 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 30.372 79.663 100.344 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 31.383 78.956 99.527 0.00 0.00 0.092 N ATOM 16 C UNL d 1 31.964 77.779 100.208 0.00 0.00 0.298 C ATOM 17 C UNL d 1 32.758 78.137 101.474 0.00 0.00 0.198 C ATOM 18 O UNL d 1 33.830 79.043 101.184 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 33.369 80.216 100.500 0.00 0.00 0.198 C ATOM 20 C UNL d 1 32.548 79.857 99.245 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 27.406 77.815 105.308 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 26.741 77.278 106.438 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 32.497 74.380 103.774 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 32.878 74.097 102.888 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 33.415 74.685 104.789 0.00 0.00 0.035 A ATOM 26 C UNL d 1 33.775 73.747 105.772 0.00 0.00 0.056 A ATOM 27 C UNL d 1 34.674 74.081 106.787 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 35.102 72.896 107.961 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 35.204 75.361 106.841 0.00 0.00 0.138 A ATOM 30 F UNL d 1 36.078 75.703 107.798 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 34.830 76.319 105.903 0.00 0.00 0.046 A ATOM 32 C UNL d 1 33.932 75.985 104.887 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -7.2 3.183 5.702 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 29.573 79.561 100.170 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 28.430 78.398 101.885 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 33.302 78.124 101.479 0.00 0.00 0.103 C ATOM 4 C UNL d 1 30.832 78.187 101.685 0.00 0.00 0.042 C ATOM 5 C UNL d 1 32.110 77.651 102.046 0.00 0.00 0.057 C ATOM 6 C UNL d 1 33.189 79.213 100.605 0.00 0.00 0.103 C ATOM 7 C UNL d 1 30.740 79.107 100.643 0.00 0.00 0.075 C ATOM 8 C UNL d 1 31.919 79.626 100.151 0.00 0.00 0.072 C ATOM 9 C UNL d 1 29.614 77.950 102.347 0.00 0.00 0.142 C ATOM 10 C UNL d 1 28.460 79.149 100.789 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 34.539 77.597 101.815 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 35.271 78.338 102.810 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 35.563 77.579 104.120 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 34.514 76.695 104.829 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 34.948 75.634 105.766 0.00 0.00 0.092 N ATOM 16 C UNL d 1 33.820 74.950 106.435 0.00 0.00 0.298 C ATOM 17 C UNL d 1 33.000 75.877 107.346 0.00 0.00 0.198 C ATOM 18 O UNL d 1 33.815 76.468 108.367 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 34.955 77.143 107.816 0.00 0.00 0.198 C ATOM 20 C UNL d 1 35.763 76.221 106.879 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 34.187 79.997 100.090 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 34.271 81.333 100.556 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 29.643 77.376 103.632 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 30.066 77.972 104.322 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 29.538 76.014 103.953 0.00 0.00 0.035 A ATOM 26 C UNL d 1 30.663 75.175 104.006 0.00 0.00 0.056 A ATOM 27 C UNL d 1 30.532 73.817 104.306 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 31.938 72.827 104.378 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 29.272 73.284 104.532 0.00 0.00 0.138 A ATOM 30 F UNL d 1 29.120 71.986 104.833 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 28.140 74.087 104.444 0.00 0.00 0.046 A ATOM 32 C UNL d 1 28.272 75.445 104.147 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -7.1 2.994 6.107 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 29.502 73.538 104.594 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 31.673 74.098 103.836 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 28.150 77.489 104.100 0.00 0.00 0.103 C ATOM 4 C UNL d 1 29.946 75.793 103.894 0.00 0.00 0.042 C ATOM 5 C UNL d 1 29.424 77.105 103.659 0.00 0.00 0.057 C ATOM 6 C UNL d 1 27.446 76.551 104.866 0.00 0.00 0.103 C ATOM 7 C UNL d 1 29.126 74.815 104.454 0.00 0.00 0.075 C ATOM 8 C UNL d 1 27.909 75.223 104.959 0.00 0.00 0.072 C ATOM 9 C UNL d 1 31.277 75.379 103.701 0.00 0.00 0.142 C ATOM 10 C UNL d 1 30.754 73.226 104.236 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 27.637 78.754 103.861 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 26.688 78.836 102.781 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 27.210 79.493 101.487 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 28.701 79.821 101.257 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 29.292 79.683 99.906 0.00 0.00 0.092 N ATOM 16 C UNL d 1 28.919 78.420 99.233 0.00 0.00 0.298 C ATOM 17 C UNL d 1 29.445 77.168 99.951 0.00 0.00 0.198 C ATOM 18 O UNL d 1 30.874 77.190 100.070 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 31.340 78.393 100.697 0.00 0.00 0.198 C ATOM 20 C UNL d 1 30.789 79.651 99.993 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 26.299 76.736 105.592 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 26.433 77.286 106.891 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 32.272 76.361 103.531 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 32.194 76.856 102.659 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 33.505 76.440 104.194 0.00 0.00 0.035 A ATOM 26 C UNL d 1 33.773 75.695 105.355 0.00 0.00 0.056 A ATOM 27 C UNL d 1 35.000 75.807 106.011 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 35.295 74.863 107.421 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 35.961 76.681 105.525 0.00 0.00 0.138 A ATOM 30 F UNL d 1 37.152 76.797 106.130 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 35.703 77.458 104.401 0.00 0.00 0.046 A ATOM 32 C UNL d 1 34.476 77.345 103.743 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -7.0 3.159 6.897 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 33.675 78.543 100.715 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 34.062 77.130 102.573 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 29.507 78.106 101.066 0.00 0.00 0.103 C ATOM 4 C UNL d 1 31.794 77.633 101.900 0.00 0.00 0.042 C ATOM 5 C UNL d 1 30.370 77.579 102.038 0.00 0.00 0.057 C ATOM 6 C UNL d 1 30.108 78.610 99.905 0.00 0.00 0.103 C ATOM 7 C UNL d 1 32.357 78.347 100.844 0.00 0.00 0.075 C ATOM 8 C UNL d 1 31.506 78.789 99.853 0.00 0.00 0.072 C ATOM 9 C UNL d 1 32.733 76.944 102.688 0.00 0.00 0.142 C ATOM 10 C UNL d 1 34.471 77.957 101.618 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 28.128 78.069 101.204 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 27.562 79.133 101.993 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 26.706 78.685 103.194 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 26.591 77.211 103.638 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 26.755 76.849 105.064 0.00 0.00 0.092 N ATOM 16 C UNL d 1 27.874 77.560 105.721 0.00 0.00 0.298 C ATOM 17 C UNL d 1 29.249 77.209 105.132 0.00 0.00 0.198 C ATOM 18 O UNL d 1 29.517 75.803 105.222 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 28.473 75.021 104.626 0.00 0.00 0.198 C ATOM 20 C UNL d 1 27.088 75.392 105.197 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 29.510 78.977 98.729 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 29.063 80.317 98.617 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 32.284 75.891 103.509 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 31.284 75.780 103.498 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 32.974 75.296 104.575 0.00 0.00 0.035 A ATOM 26 C UNL d 1 33.739 76.052 105.479 0.00 0.00 0.056 A ATOM 27 C UNL d 1 34.436 75.435 106.520 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 35.347 76.400 107.617 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 34.393 74.055 106.651 0.00 0.00 0.138 A ATOM 30 F UNL d 1 35.044 73.440 107.649 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 33.675 73.283 105.743 0.00 0.00 0.046 A ATOM 32 C UNL d 1 32.977 73.900 104.703 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -7.0 2.644 5.829 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 35.379 77.781 104.252 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 34.279 78.362 102.239 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 32.974 74.368 104.754 0.00 0.00 0.103 C ATOM 4 C UNL d 1 33.641 76.348 103.418 0.00 0.00 0.042 C ATOM 5 C UNL d 1 32.903 75.132 103.580 0.00 0.00 0.057 C ATOM 6 C UNL d 1 33.736 74.903 105.801 0.00 0.00 0.103 C ATOM 7 C UNL d 1 34.568 76.725 104.388 0.00 0.00 0.075 C ATOM 8 C UNL d 1 34.570 76.016 105.571 0.00 0.00 0.072 C ATOM 9 C UNL d 1 33.471 77.295 102.392 0.00 0.00 0.142 C ATOM 10 C UNL d 1 35.227 78.532 103.154 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 32.271 73.184 104.907 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 31.207 72.974 103.959 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 29.796 73.352 104.453 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 29.268 74.802 104.455 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 27.855 75.079 104.800 0.00 0.00 0.092 N ATOM 16 C UNL d 1 27.032 75.456 103.632 0.00 0.00 0.298 C ATOM 17 C UNL d 1 27.472 76.774 102.975 0.00 0.00 0.198 C ATOM 18 O UNL d 1 27.431 77.865 103.904 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 28.189 77.586 105.090 0.00 0.00 0.198 C ATOM 20 C UNL d 1 27.767 76.249 105.734 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 33.801 74.486 107.104 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 34.732 73.464 107.415 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 32.310 77.229 101.597 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 32.164 76.323 101.186 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 31.616 78.303 101.022 0.00 0.00 0.035 A ATOM 26 C UNL d 1 30.273 78.572 101.336 0.00 0.00 0.056 A ATOM 27 C UNL d 1 29.595 79.634 100.734 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 27.955 79.941 101.159 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 30.247 80.421 99.796 0.00 0.00 0.138 A ATOM 30 F UNL d 1 29.622 81.454 99.213 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 31.564 80.148 99.440 0.00 0.00 0.046 A ATOM 32 C UNL d 1 32.243 79.087 100.043 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -6.9 3.093 6.548 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 33.079 80.700 100.269 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 34.490 79.455 101.703 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 29.964 77.904 100.664 0.00 0.00 0.103 C ATOM 4 C UNL d 1 32.240 78.682 101.264 0.00 0.00 0.042 C ATOM 5 C UNL d 1 31.126 77.800 101.441 0.00 0.00 0.057 C ATOM 6 C UNL d 1 29.981 78.861 99.641 0.00 0.00 0.103 C ATOM 7 C UNL d 1 32.129 79.767 100.397 0.00 0.00 0.075 C ATOM 8 C UNL d 1 31.019 79.813 99.580 0.00 0.00 0.072 C ATOM 9 C UNL d 1 33.522 78.525 101.821 0.00 0.00 0.142 C ATOM 10 C UNL d 1 34.208 80.523 100.967 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 28.878 77.061 100.843 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 27.721 77.670 101.447 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 27.999 78.516 102.706 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 27.318 78.247 104.064 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 28.138 77.982 105.268 0.00 0.00 0.092 N ATOM 16 C UNL d 1 29.282 77.082 105.007 0.00 0.00 0.298 C ATOM 17 C UNL d 1 28.860 75.668 104.580 0.00 0.00 0.198 C ATOM 18 O UNL d 1 28.033 75.042 105.570 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 26.899 75.852 105.909 0.00 0.00 0.198 C ATOM 20 C UNL d 1 27.320 77.281 106.311 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 29.087 79.026 98.617 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 28.118 80.051 98.757 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 33.872 77.277 102.372 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 33.529 76.499 101.837 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 34.254 77.014 103.696 0.00 0.00 0.035 A ATOM 26 C UNL d 1 33.336 76.563 104.659 0.00 0.00 0.056 A ATOM 27 C UNL d 1 33.734 76.330 105.977 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 32.581 75.760 107.121 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 35.049 76.567 106.347 0.00 0.00 0.138 A ATOM 30 F UNL d 1 35.460 76.340 107.604 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 35.967 77.053 105.421 0.00 0.00 0.046 A ATOM 32 C UNL d 1 35.568 77.285 104.103 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -6.8 2.964 5.171 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 33.062 79.546 100.008 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 30.750 79.732 99.541 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 32.408 76.417 102.741 0.00 0.00 0.103 C ATOM 4 C UNL d 1 31.531 78.040 101.084 0.00 0.00 0.042 C ATOM 5 C UNL d 1 31.360 76.917 101.955 0.00 0.00 0.057 C ATOM 6 C UNL d 1 33.614 77.130 102.699 0.00 0.00 0.103 C ATOM 7 C UNL d 1 32.803 78.577 100.894 0.00 0.00 0.075 C ATOM 8 C UNL d 1 33.808 78.135 101.729 0.00 0.00 0.072 C ATOM 9 C UNL d 1 30.508 78.755 100.436 0.00 0.00 0.142 C ATOM 10 C UNL d 1 32.023 80.053 99.335 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 32.249 75.321 103.574 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 31.056 75.333 104.381 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 31.137 76.178 105.669 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 32.471 76.679 106.261 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 33.013 76.068 107.496 0.00 0.00 0.092 N ATOM 16 C UNL d 1 34.080 76.874 108.127 0.00 0.00 0.298 C ATOM 17 C UNL d 1 35.336 77.014 107.252 0.00 0.00 0.198 C ATOM 18 O UNL d 1 35.895 75.735 106.925 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 34.926 74.867 106.322 0.00 0.00 0.198 C ATOM 20 C UNL d 1 33.653 74.748 107.187 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 34.709 76.996 103.511 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 35.543 78.131 103.670 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 29.179 78.569 100.863 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 28.509 79.057 100.294 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 28.748 78.156 102.132 0.00 0.00 0.035 A ATOM 26 C UNL d 1 28.045 76.955 102.323 0.00 0.00 0.056 A ATOM 27 C UNL d 1 27.606 76.574 103.593 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 26.763 75.085 103.786 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 27.846 77.403 104.678 0.00 0.00 0.138 A ATOM 30 F UNL d 1 27.445 77.055 105.910 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 28.504 78.617 104.507 0.00 0.00 0.046 A ATOM 32 C UNL d 1 28.944 78.997 103.237 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -6.8 3.564 6.132 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 29.482 79.103 99.346 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 28.323 78.627 101.354 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 33.186 78.118 101.076 0.00 0.00 0.103 C ATOM 4 C UNL d 1 30.719 78.305 101.243 0.00 0.00 0.042 C ATOM 5 C UNL d 1 31.987 77.897 101.769 0.00 0.00 0.057 C ATOM 6 C UNL d 1 33.091 78.843 99.880 0.00 0.00 0.103 C ATOM 7 C UNL d 1 30.641 78.812 99.948 0.00 0.00 0.075 C ATOM 8 C UNL d 1 31.828 79.103 99.309 0.00 0.00 0.072 C ATOM 9 C UNL d 1 29.500 78.338 101.944 0.00 0.00 0.142 C ATOM 10 C UNL d 1 28.364 78.954 100.067 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 34.413 77.711 101.576 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 34.847 78.394 102.767 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 35.572 77.517 103.807 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 34.845 76.846 104.992 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 33.599 76.080 104.761 0.00 0.00 0.092 N ATOM 16 C UNL d 1 32.395 76.748 105.300 0.00 0.00 0.298 C ATOM 17 C UNL d 1 32.412 76.894 106.829 0.00 0.00 0.198 C ATOM 18 O UNL d 1 32.528 75.622 107.479 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 33.663 74.882 107.007 0.00 0.00 0.198 C ATOM 20 C UNL d 1 33.661 74.759 105.469 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 34.103 79.378 99.129 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 34.140 80.789 98.998 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 29.524 78.240 103.348 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 30.401 78.527 103.749 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 28.685 77.460 104.157 0.00 0.00 0.035 A ATOM 26 C UNL d 1 28.073 77.980 105.311 0.00 0.00 0.056 A ATOM 27 C UNL d 1 27.259 77.178 106.114 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 26.514 77.858 107.509 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 27.069 75.845 105.783 0.00 0.00 0.138 A ATOM 30 F UNL d 1 26.282 75.057 106.531 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 27.698 75.299 104.668 0.00 0.00 0.046 A ATOM 32 C UNL d 1 28.510 76.101 103.864 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL