MODEL 1 REMARK VINA RESULT: -7.1 0.000 0.000 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 114.104 87.262 52.495 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 110.819 83.830 50.367 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 112.314 84.764 56.623 0.00 0.00 0.164 C ATOM 4 C UNL d 1 110.425 83.068 56.853 0.00 0.00 0.127 C ATOM 5 C UNL d 1 111.853 83.450 57.256 0.00 0.00 0.083 C ATOM 6 C UNL d 1 110.448 82.743 55.357 0.00 0.00 0.088 C ATOM 7 C UNL d 1 111.896 84.859 55.150 0.00 0.00 0.014 A ATOM 8 C UNL d 1 111.098 83.857 54.544 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 112.446 85.868 54.327 0.00 0.00 0.090 A ATOM 10 C UNL d 1 110.951 83.850 53.146 0.00 0.00 0.088 A ATOM 11 C UNL d 1 112.330 85.831 52.919 0.00 0.00 0.066 A ATOM 12 C UNL d 1 111.565 84.825 52.337 0.00 0.00 0.066 A ATOM 13 C UNL d 1 113.098 86.743 52.031 0.00 0.00 0.200 C ATOM 14 C UNL d 1 111.425 84.766 50.877 0.00 0.00 0.197 C ATOM 15 C UNL d 1 112.778 86.879 50.583 0.00 0.00 0.062 A ATOM 16 C UNL d 1 111.984 85.850 50.036 0.00 0.00 0.032 A ATOM 17 C UNL d 1 113.261 87.877 49.705 0.00 0.00 0.083 A ATOM 18 C UNL d 1 111.699 85.784 48.659 0.00 0.00 0.017 A ATOM 19 C UNL d 1 112.954 87.782 48.329 0.00 0.00 0.038 A ATOM 20 C UNL d 1 112.191 86.749 47.802 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 111.929 85.947 57.368 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 112.837 86.324 58.433 0.00 0.00 0.263 C ATOM 23 O UNL d 1 112.558 87.628 58.967 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 112.981 88.741 58.171 0.00 0.00 0.151 C ATOM 25 C UNL d 1 114.488 88.664 57.857 0.00 0.00 0.179 C ATOM 26 C UNL d 1 112.635 90.021 58.934 0.00 0.00 0.042 C ATOM 27 C UNL d 1 114.764 87.316 57.163 0.00 0.00 0.253 C ATOM 28 C UNL d 1 114.324 86.180 58.088 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 115.288 88.755 59.049 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 114.736 88.468 59.800 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 116.181 87.136 56.827 0.00 0.00 0.085 N ATOM 32 H UNL d 1 116.254 86.634 55.940 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 116.581 88.058 56.628 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 110.025 81.834 57.685 0.00 0.00 0.184 C ATOM 35 O UNL d 1 110.618 81.529 58.728 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 108.888 80.952 57.188 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 109.294 79.585 57.188 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 109.565 79.379 58.105 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 109.490 84.121 57.092 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 109.433 84.323 58.044 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 113.102 86.909 54.931 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 112.945 86.862 55.892 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 110.222 82.817 52.609 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 110.781 82.346 51.947 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 114.007 89.005 49.883 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 113.699 90.026 50.808 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -6.1 2.099 5.708 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 110.581 84.244 52.840 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 113.794 87.794 50.796 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 112.472 86.547 57.036 0.00 0.00 0.164 C ATOM 4 C UNL d 1 114.361 88.238 57.298 0.00 0.00 0.127 C ATOM 5 C UNL d 1 112.945 87.830 57.720 0.00 0.00 0.083 C ATOM 6 C UNL d 1 114.296 88.636 55.822 0.00 0.00 0.088 C ATOM 7 C UNL d 1 112.851 86.526 55.550 0.00 0.00 0.014 A ATOM 8 C UNL d 1 113.628 87.561 54.973 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 112.282 85.556 54.693 0.00 0.00 0.090 A ATOM 10 C UNL d 1 113.738 87.637 53.573 0.00 0.00 0.088 A ATOM 11 C UNL d 1 112.360 85.662 53.286 0.00 0.00 0.066 A ATOM 12 C UNL d 1 113.105 86.700 52.734 0.00 0.00 0.066 A ATOM 13 C UNL d 1 111.571 84.791 52.375 0.00 0.00 0.200 C ATOM 14 C UNL d 1 113.206 86.831 51.276 0.00 0.00 0.197 C ATOM 15 C UNL d 1 111.853 84.728 50.914 0.00 0.00 0.062 A ATOM 16 C UNL d 1 112.628 85.786 50.397 0.00 0.00 0.032 A ATOM 17 C UNL d 1 111.350 83.771 50.002 0.00 0.00 0.083 A ATOM 18 C UNL d 1 112.876 85.922 49.019 0.00 0.00 0.017 A ATOM 19 C UNL d 1 111.620 83.935 48.624 0.00 0.00 0.038 A ATOM 20 C UNL d 1 112.364 84.997 48.128 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 112.882 85.330 57.712 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 111.965 84.855 58.729 0.00 0.00 0.263 C ATOM 23 O UNL d 1 111.476 83.531 58.461 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 110.463 83.422 57.455 0.00 0.00 0.151 C ATOM 25 C UNL d 1 109.255 84.325 57.777 0.00 0.00 0.179 C ATOM 26 C UNL d 1 110.052 81.952 57.361 0.00 0.00 0.042 C ATOM 27 C UNL d 1 109.766 85.770 57.934 0.00 0.00 0.253 C ATOM 28 C UNL d 1 110.811 85.811 59.049 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 108.596 83.921 58.990 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 109.150 83.242 59.419 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 108.689 86.715 58.253 0.00 0.00 0.085 N ATOM 32 H UNL d 1 109.093 87.638 58.422 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 108.117 86.841 57.413 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 114.778 89.432 58.179 0.00 0.00 0.184 C ATOM 35 O UNL d 1 115.947 89.840 58.218 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 113.724 90.107 59.046 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 112.472 90.132 58.364 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 112.585 89.582 57.562 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 115.305 87.180 57.460 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 114.954 86.345 57.099 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 111.646 84.482 55.263 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 111.912 84.423 56.199 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 114.447 88.699 53.068 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 113.828 89.451 52.919 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 110.614 82.632 50.144 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 110.924 81.590 51.044 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -5.9 2.092 3.139 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 113.200 87.434 52.565 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 112.322 84.574 48.304 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 111.190 83.127 54.538 0.00 0.00 0.164 C ATOM 4 C UNL d 1 110.097 81.126 53.398 0.00 0.00 0.127 C ATOM 5 C UNL d 1 111.062 81.604 54.489 0.00 0.00 0.083 C ATOM 6 C UNL d 1 110.735 81.464 52.049 0.00 0.00 0.088 C ATOM 7 C UNL d 1 111.282 83.732 53.131 0.00 0.00 0.014 A ATOM 8 C UNL d 1 111.161 82.926 51.972 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 111.664 85.084 52.971 0.00 0.00 0.090 A ATOM 10 C UNL d 1 111.502 83.468 50.721 0.00 0.00 0.088 A ATOM 11 C UNL d 1 112.046 85.611 51.717 0.00 0.00 0.066 A ATOM 12 C UNL d 1 111.947 84.797 50.592 0.00 0.00 0.066 A ATOM 13 C UNL d 1 112.673 86.951 51.572 0.00 0.00 0.200 C ATOM 14 C UNL d 1 112.333 85.321 49.277 0.00 0.00 0.197 C ATOM 15 C UNL d 1 112.828 87.603 50.242 0.00 0.00 0.062 A ATOM 16 C UNL d 1 112.700 86.749 49.127 0.00 0.00 0.032 A ATOM 17 C UNL d 1 113.173 88.953 50.003 0.00 0.00 0.083 A ATOM 18 C UNL d 1 112.936 87.200 47.815 0.00 0.00 0.017 A ATOM 19 C UNL d 1 113.400 89.374 48.673 0.00 0.00 0.038 A ATOM 20 C UNL d 1 113.295 88.515 47.587 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 110.171 83.781 55.338 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 110.511 83.964 56.734 0.00 0.00 0.263 C ATOM 23 O UNL d 1 109.538 84.744 57.446 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 109.574 86.158 57.222 0.00 0.00 0.151 C ATOM 25 C UNL d 1 110.970 86.738 57.526 0.00 0.00 0.179 C ATOM 26 C UNL d 1 108.500 86.800 58.101 0.00 0.00 0.042 C ATOM 27 C UNL d 1 111.999 85.985 56.660 0.00 0.00 0.253 C ATOM 28 C UNL d 1 111.928 84.493 56.985 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 111.319 86.589 58.913 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 111.475 87.480 59.278 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 113.372 86.457 56.881 0.00 0.00 0.085 N ATOM 32 H UNL d 1 113.889 86.406 56.002 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 113.334 87.458 57.094 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 109.927 79.604 53.568 0.00 0.00 0.184 C ATOM 35 O UNL d 1 110.800 78.903 54.099 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 108.661 78.944 53.039 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 107.526 79.414 53.765 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 107.185 80.186 53.270 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 108.819 81.756 53.485 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 108.781 82.357 54.252 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 111.648 85.896 54.077 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 111.945 85.378 54.848 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 111.430 82.620 49.642 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 111.682 83.120 48.830 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 113.346 90.038 50.812 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 114.204 90.068 51.932 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -5.7 2.231 6.780 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 110.868 82.797 55.462 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 109.954 82.465 50.348 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 112.595 87.333 53.750 0.00 0.00 0.164 C ATOM 4 C UNL d 1 112.944 88.192 51.376 0.00 0.00 0.127 C ATOM 5 C UNL d 1 112.438 88.511 52.787 0.00 0.00 0.083 C ATOM 6 C UNL d 1 112.007 87.135 50.786 0.00 0.00 0.088 C ATOM 7 C UNL d 1 112.200 86.006 53.089 0.00 0.00 0.014 A ATOM 8 C UNL d 1 111.836 85.943 51.721 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 112.027 84.849 53.883 0.00 0.00 0.090 A ATOM 10 C UNL d 1 111.242 84.771 51.222 0.00 0.00 0.088 A ATOM 11 C UNL d 1 111.391 83.689 53.388 0.00 0.00 0.066 A ATOM 12 C UNL d 1 111.016 83.653 52.048 0.00 0.00 0.066 A ATOM 13 C UNL d 1 110.990 82.561 54.268 0.00 0.00 0.200 C ATOM 14 C UNL d 1 110.357 82.459 51.506 0.00 0.00 0.197 C ATOM 15 C UNL d 1 110.567 81.245 53.712 0.00 0.00 0.062 A ATOM 16 C UNL d 1 110.214 81.247 52.347 0.00 0.00 0.032 A ATOM 17 C UNL d 1 110.405 80.041 54.435 0.00 0.00 0.083 A ATOM 18 C UNL d 1 109.685 80.106 51.715 0.00 0.00 0.017 A ATOM 19 C UNL d 1 109.874 78.912 53.769 0.00 0.00 0.038 A ATOM 20 C UNL d 1 109.508 78.937 52.430 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 113.900 87.252 54.379 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 114.044 88.028 55.594 0.00 0.00 0.263 C ATOM 23 O UNL d 1 115.068 87.517 56.462 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 114.731 86.346 57.216 0.00 0.00 0.151 C ATOM 25 C UNL d 1 113.456 86.567 58.054 0.00 0.00 0.179 C ATOM 26 C UNL d 1 115.928 85.999 58.102 0.00 0.00 0.042 C ATOM 27 C UNL d 1 112.323 86.989 57.098 0.00 0.00 0.253 C ATOM 28 C UNL d 1 112.739 88.264 56.364 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 113.641 87.588 59.049 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 113.096 88.356 58.793 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 111.057 87.235 57.801 0.00 0.00 0.085 N ATOM 32 H UNL d 1 111.135 86.892 58.759 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 110.942 88.248 57.904 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 112.892 89.499 50.561 0.00 0.00 0.184 C ATOM 35 O UNL d 1 113.749 90.385 50.689 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 111.734 89.716 49.596 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 111.021 90.901 49.945 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 111.358 91.606 49.357 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 114.281 87.689 51.375 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 114.344 86.875 51.908 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 112.505 84.870 55.168 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 113.442 85.141 55.149 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 110.849 84.791 49.906 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 111.306 85.537 49.451 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 110.666 79.673 55.722 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 109.776 79.862 56.801 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -5.7 2.043 6.647 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 109.725 83.207 55.102 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 112.221 82.226 50.640 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 111.942 87.736 54.074 0.00 0.00 0.164 C ATOM 4 C UNL d 1 113.660 88.386 52.306 0.00 0.00 0.127 C ATOM 5 C UNL d 1 112.370 88.776 53.037 0.00 0.00 0.083 C ATOM 6 C UNL d 1 113.343 87.155 51.454 0.00 0.00 0.088 C ATOM 7 C UNL d 1 112.105 86.307 53.543 0.00 0.00 0.014 A ATOM 8 C UNL d 1 112.678 86.054 52.272 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 111.525 85.226 54.245 0.00 0.00 0.090 A ATOM 10 C UNL d 1 112.578 84.765 51.719 0.00 0.00 0.088 A ATOM 11 C UNL d 1 111.389 83.944 53.667 0.00 0.00 0.066 A ATOM 12 C UNL d 1 111.935 83.718 52.406 0.00 0.00 0.066 A ATOM 13 C UNL d 1 110.575 82.868 54.292 0.00 0.00 0.200 C ATOM 14 C UNL d 1 111.812 82.394 51.784 0.00 0.00 0.197 C ATOM 15 C UNL d 1 110.650 81.456 53.822 0.00 0.00 0.062 A ATOM 16 C UNL d 1 111.228 81.268 52.549 0.00 0.00 0.032 A ATOM 17 C UNL d 1 110.126 80.322 54.484 0.00 0.00 0.083 A ATOM 18 C UNL d 1 111.260 80.006 51.928 0.00 0.00 0.017 A ATOM 19 C UNL d 1 110.177 79.068 53.832 0.00 0.00 0.038 A ATOM 20 C UNL d 1 110.727 78.904 52.568 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 112.570 87.902 55.372 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 113.874 87.284 55.506 0.00 0.00 0.263 C ATOM 23 O UNL d 1 113.814 85.989 56.125 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 113.629 85.975 57.545 0.00 0.00 0.151 C ATOM 25 C UNL d 1 114.718 86.800 58.260 0.00 0.00 0.179 C ATOM 26 C UNL d 1 113.642 84.516 58.004 0.00 0.00 0.042 C ATOM 27 C UNL d 1 114.691 88.229 57.684 0.00 0.00 0.253 C ATOM 28 C UNL d 1 114.935 88.164 56.176 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 116.027 86.236 58.067 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 115.916 85.291 57.851 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 115.703 89.100 58.294 0.00 0.00 0.085 N ATOM 32 H UNL d 1 115.238 89.898 58.731 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 116.126 88.595 59.079 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 114.070 89.582 51.426 0.00 0.00 0.184 C ATOM 35 O UNL d 1 114.102 90.739 51.867 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 114.417 89.332 49.965 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 113.234 89.034 49.226 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 113.299 88.091 48.973 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 114.724 88.075 53.206 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 115.325 87.413 52.815 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 111.094 85.445 55.529 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 110.489 86.209 55.529 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 113.093 84.595 50.457 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 112.526 83.952 49.968 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 109.542 80.129 55.701 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 110.250 80.031 56.918 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -5.6 2.631 6.844 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 113.774 87.493 54.158 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 111.772 85.701 58.617 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 111.256 83.281 52.607 0.00 0.00 0.164 C ATOM 4 C UNL d 1 110.141 81.421 53.946 0.00 0.00 0.127 C ATOM 5 C UNL d 1 110.040 82.363 52.741 0.00 0.00 0.083 C ATOM 6 C UNL d 1 110.062 82.287 55.205 0.00 0.00 0.088 C ATOM 7 C UNL d 1 111.695 83.840 53.967 0.00 0.00 0.014 A ATOM 8 C UNL d 1 111.063 83.435 55.169 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 112.627 84.902 54.022 0.00 0.00 0.090 A ATOM 10 C UNL d 1 111.317 84.151 56.352 0.00 0.00 0.088 A ATOM 11 C UNL d 1 112.846 85.644 55.204 0.00 0.00 0.066 A ATOM 12 C UNL d 1 112.197 85.251 56.371 0.00 0.00 0.066 A ATOM 13 C UNL d 1 113.635 86.904 55.221 0.00 0.00 0.200 C ATOM 14 C UNL d 1 112.410 86.002 57.614 0.00 0.00 0.197 C ATOM 15 C UNL d 1 114.081 87.532 56.496 0.00 0.00 0.062 A ATOM 16 C UNL d 1 113.413 87.091 57.658 0.00 0.00 0.032 A ATOM 17 C UNL d 1 115.030 88.571 56.634 0.00 0.00 0.083 A ATOM 18 C UNL d 1 113.646 87.677 58.916 0.00 0.00 0.017 A ATOM 19 C UNL d 1 115.242 89.135 57.913 0.00 0.00 0.038 A ATOM 20 C UNL d 1 114.558 88.708 59.043 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 112.368 82.690 51.886 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 112.399 82.976 50.466 0.00 0.00 0.263 C ATOM 23 O UNL d 1 113.053 84.218 50.163 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 112.297 85.409 50.416 0.00 0.00 0.151 C ATOM 25 C UNL d 1 110.946 85.383 49.673 0.00 0.00 0.179 C ATOM 26 C UNL d 1 113.148 86.604 49.985 0.00 0.00 0.042 C ATOM 27 C UNL d 1 110.188 84.111 50.102 0.00 0.00 0.253 C ATOM 28 C UNL d 1 111.038 82.886 49.764 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 111.122 85.370 48.245 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 112.067 85.210 48.063 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 108.884 83.984 49.441 0.00 0.00 0.085 N ATOM 32 H UNL d 1 108.829 84.660 48.678 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 108.851 83.073 48.974 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 108.952 80.443 53.867 0.00 0.00 0.184 C ATOM 35 O UNL d 1 107.791 80.805 54.103 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 109.223 78.986 53.517 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 109.906 78.903 52.268 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 109.247 78.593 51.615 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 111.361 80.679 53.961 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 111.830 80.769 53.110 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 113.336 85.201 52.887 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 114.254 84.894 53.003 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 110.626 83.757 57.471 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 111.051 84.159 58.264 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 115.863 89.207 55.761 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 116.331 88.644 54.554 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -5.1 2.253 7.613 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 111.003 82.425 53.635 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 111.045 82.225 58.837 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 113.093 86.959 54.883 0.00 0.00 0.164 C ATOM 4 C UNL d 1 113.344 88.111 57.143 0.00 0.00 0.127 C ATOM 5 C UNL d 1 114.008 87.766 55.805 0.00 0.00 0.083 C ATOM 6 C UNL d 1 113.152 86.798 57.905 0.00 0.00 0.088 C ATOM 7 C UNL d 1 112.334 85.870 55.651 0.00 0.00 0.014 A ATOM 8 C UNL d 1 112.445 85.747 57.058 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 111.644 84.860 54.941 0.00 0.00 0.090 A ATOM 10 C UNL d 1 111.943 84.594 57.687 0.00 0.00 0.088 A ATOM 11 C UNL d 1 111.180 83.684 55.573 0.00 0.00 0.066 A ATOM 12 C UNL d 1 111.320 83.567 56.953 0.00 0.00 0.066 A ATOM 13 C UNL d 1 110.671 82.516 54.809 0.00 0.00 0.200 C ATOM 14 C UNL d 1 110.844 82.358 57.635 0.00 0.00 0.197 C ATOM 15 C UNL d 1 109.946 81.399 55.477 0.00 0.00 0.062 A ATOM 16 C UNL d 1 110.097 81.327 56.877 0.00 0.00 0.032 A ATOM 17 C UNL d 1 109.209 80.375 54.838 0.00 0.00 0.083 A ATOM 18 C UNL d 1 109.566 80.261 57.627 0.00 0.00 0.017 A ATOM 19 C UNL d 1 108.687 79.320 55.622 0.00 0.00 0.038 A ATOM 20 C UNL d 1 108.866 79.250 56.997 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 112.199 87.771 54.078 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 112.834 88.493 52.995 0.00 0.00 0.263 C ATOM 23 O UNL d 1 111.987 89.505 52.428 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 110.950 89.046 51.554 0.00 0.00 0.151 C ATOM 25 C UNL d 1 111.525 88.200 50.400 0.00 0.00 0.179 C ATOM 26 C UNL d 1 110.203 90.273 51.028 0.00 0.00 0.042 C ATOM 27 C UNL d 1 112.326 87.035 51.013 0.00 0.00 0.253 C ATOM 28 C UNL d 1 113.436 87.605 51.898 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 112.390 88.974 49.550 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 111.865 89.272 48.783 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 112.928 86.168 49.993 0.00 0.00 0.085 N ATOM 32 H UNL d 1 113.621 86.702 49.467 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 113.476 85.446 50.472 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 114.294 89.060 57.898 0.00 0.00 0.184 C ATOM 35 O UNL d 1 115.496 89.149 57.610 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 113.741 89.888 59.049 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 112.485 90.457 58.683 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 111.815 90.034 59.257 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 112.077 88.747 56.975 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 112.181 89.715 56.910 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 111.421 85.049 53.601 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 110.468 85.203 53.462 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 112.138 84.499 59.044 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 111.268 84.336 59.478 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 108.843 80.145 53.544 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 109.320 79.072 52.761 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -5.0 1.463 1.873 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 113.075 86.565 53.000 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 111.090 82.556 50.338 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 111.251 83.559 56.757 0.00 0.00 0.164 C ATOM 4 C UNL d 1 109.799 81.466 56.657 0.00 0.00 0.127 C ATOM 5 C UNL d 1 111.010 82.150 57.301 0.00 0.00 0.083 C ATOM 6 C UNL d 1 110.149 81.215 55.189 0.00 0.00 0.088 C ATOM 7 C UNL d 1 111.076 83.614 55.234 0.00 0.00 0.014 A ATOM 8 C UNL d 1 110.648 82.480 54.500 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 111.506 84.754 54.518 0.00 0.00 0.090 A ATOM 10 C UNL d 1 110.744 82.495 53.097 0.00 0.00 0.088 A ATOM 11 C UNL d 1 111.640 84.749 53.111 0.00 0.00 0.066 A ATOM 12 C UNL d 1 111.241 83.617 52.406 0.00 0.00 0.066 A ATOM 13 C UNL d 1 112.312 85.847 52.369 0.00 0.00 0.200 C ATOM 14 C UNL d 1 111.366 83.585 50.944 0.00 0.00 0.197 C ATOM 15 C UNL d 1 112.217 85.963 50.887 0.00 0.00 0.062 A ATOM 16 C UNL d 1 111.790 84.802 50.211 0.00 0.00 0.032 A ATOM 17 C UNL d 1 112.595 87.080 50.106 0.00 0.00 0.083 A ATOM 18 C UNL d 1 111.764 84.727 48.807 0.00 0.00 0.017 A ATOM 19 C UNL d 1 112.554 86.972 48.697 0.00 0.00 0.038 A ATOM 20 C UNL d 1 112.154 85.812 48.047 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 110.480 84.591 57.424 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 111.174 85.282 58.492 0.00 0.00 0.263 C ATOM 23 O UNL d 1 111.475 86.648 58.167 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 112.576 86.858 57.275 0.00 0.00 0.151 C ATOM 25 C UNL d 1 113.863 86.196 57.809 0.00 0.00 0.179 C ATOM 26 C UNL d 1 112.756 88.367 57.101 0.00 0.00 0.042 C ATOM 27 C UNL d 1 113.573 84.699 58.032 0.00 0.00 0.253 C ATOM 28 C UNL d 1 112.417 84.557 59.023 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 114.292 86.786 59.049 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 113.662 87.497 59.274 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 114.738 83.973 58.552 0.00 0.00 0.085 N ATOM 32 H UNL d 1 114.418 83.217 59.159 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 115.190 83.493 57.767 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 109.565 80.141 57.408 0.00 0.00 0.184 C ATOM 35 O UNL d 1 108.436 79.785 57.772 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 110.765 79.262 57.736 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 111.649 79.205 56.618 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 111.117 78.879 55.865 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 108.618 82.264 56.730 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 108.747 83.116 56.273 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 111.789 85.894 55.226 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 112.214 86.536 54.628 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 110.378 81.344 52.442 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 109.465 81.458 52.089 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 113.015 88.342 50.409 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 114.350 88.686 50.712 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -5.0 1.844 7.121 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 110.087 84.569 56.370 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 110.429 81.185 52.428 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 111.903 87.513 52.560 0.00 0.00 0.164 C ATOM 4 C UNL d 1 112.754 86.894 50.238 0.00 0.00 0.127 C ATOM 5 C UNL d 1 111.911 87.865 51.071 0.00 0.00 0.083 C ATOM 6 C UNL d 1 112.046 85.538 50.270 0.00 0.00 0.088 C ATOM 7 C UNL d 1 111.754 86.003 52.782 0.00 0.00 0.014 A ATOM 8 C UNL d 1 111.728 85.096 51.694 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 111.465 85.508 54.075 0.00 0.00 0.090 A ATOM 10 C UNL d 1 111.338 83.765 51.920 0.00 0.00 0.088 A ATOM 11 C UNL d 1 111.033 84.180 54.290 0.00 0.00 0.066 A ATOM 12 C UNL d 1 110.988 83.309 53.205 0.00 0.00 0.066 A ATOM 13 C UNL d 1 110.501 83.716 55.597 0.00 0.00 0.200 C ATOM 14 C UNL d 1 110.547 81.923 53.400 0.00 0.00 0.197 C ATOM 15 C UNL d 1 110.299 82.269 55.891 0.00 0.00 0.062 A ATOM 16 C UNL d 1 110.279 81.417 54.767 0.00 0.00 0.032 A ATOM 17 C UNL d 1 110.041 81.697 57.158 0.00 0.00 0.083 A ATOM 18 C UNL d 1 109.983 80.046 54.880 0.00 0.00 0.017 A ATOM 19 C UNL d 1 109.750 80.316 57.236 0.00 0.00 0.038 A ATOM 20 C UNL d 1 109.709 79.495 56.117 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 113.025 88.057 53.302 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 114.019 87.086 53.711 0.00 0.00 0.263 C ATOM 23 O UNL d 1 113.834 86.634 55.062 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 114.250 87.538 56.093 0.00 0.00 0.151 C ATOM 25 C UNL d 1 115.728 87.943 55.920 0.00 0.00 0.179 C ATOM 26 C UNL d 1 114.014 86.852 57.439 0.00 0.00 0.042 C ATOM 27 C UNL d 1 115.896 88.550 54.513 0.00 0.00 0.253 C ATOM 28 C UNL d 1 115.472 87.515 53.470 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 116.610 86.815 56.058 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 116.110 86.096 56.486 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 117.278 88.963 54.241 0.00 0.00 0.085 N ATOM 32 H UNL d 1 117.329 89.364 53.303 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 117.504 89.745 54.862 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 112.820 87.454 48.804 0.00 0.00 0.184 C ATOM 35 O UNL d 1 112.550 86.758 47.816 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 113.258 88.898 48.601 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 113.899 89.040 47.334 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 113.446 88.423 46.726 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 114.079 86.745 50.747 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 114.708 87.293 50.241 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 111.624 86.355 55.142 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 112.161 85.906 55.821 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 111.267 82.948 50.817 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 111.556 83.460 50.026 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 110.011 82.196 58.427 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 111.093 82.856 59.049 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL