MODEL 1 REMARK VINA RESULT: -5.8 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 -6.558 -3.461 9.442 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -10.686 -0.296 9.224 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -5.684 -0.826 5.109 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -7.169 0.793 3.816 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -5.762 0.498 4.347 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -8.068 1.038 5.031 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -6.894 -1.019 6.032 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -7.961 -0.087 6.053 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -6.879 -2.045 7.005 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -8.916 -0.161 7.082 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -7.817 -2.089 8.061 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -8.844 -1.150 8.082 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -7.673 -3.012 9.217 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -9.834 -1.175 9.166 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -8.787 -3.239 10.180 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -9.818 -2.277 10.157 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -8.859 -4.260 11.156 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -10.874 -2.297 11.086 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -9.935 -4.253 12.072 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -10.929 -3.284 12.052 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -5.465 -1.984 4.262 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -4.083 -2.227 3.900 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -3.597 -3.492 4.377 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -3.275 -3.560 5.771 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -2.254 -2.474 6.163 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -2.736 -4.963 6.058 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -2.838 -1.103 5.769 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -3.116 -1.094 4.266 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -0.992 -2.661 5.498 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -1.178 -2.962 4.588 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -1.934 0.007 6.093 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -1.300 0.163 5.308 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -2.490 0.866 6.143 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 -7.073 2.051 2.931 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -7.316 3.182 3.374 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -6.698 1.889 1.465 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -7.873 1.719 0.675 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -7.910 2.486 0.069 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 -7.701 -0.285 3.047 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -7.247 -1.121 3.263 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -5.923 -3.023 6.899 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -5.043 -2.602 6.917 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -9.889 0.808 7.091 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -9.552 1.590 7.587 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -8.082 -5.343 11.444 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -8.557 -6.526 12.050 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -3.6 3.415 6.793 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 -4.703 -0.090 6.117 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -6.165 2.503 1.846 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -0.558 -0.535 3.099 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -0.209 0.076 0.649 0.00 0.00 0.127 C ATOM 5 C UNL d 1 0.378 0.093 2.065 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -1.413 1.021 0.647 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -2.013 -0.101 2.881 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -2.385 0.706 1.778 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -2.981 -0.362 3.879 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -3.665 1.287 1.753 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -4.251 0.258 3.870 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -4.591 1.071 2.792 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -5.183 0.184 5.026 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -5.904 1.724 2.756 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -6.606 0.609 4.912 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -6.914 1.413 3.795 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -7.635 0.358 5.849 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -8.189 1.983 3.619 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -8.905 0.943 5.640 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -9.185 1.754 4.548 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -0.437 -1.976 3.209 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 0.510 -2.439 4.203 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -0.105 -3.229 5.233 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -0.842 -2.508 6.228 0.00 0.00 0.151 C ATOM 25 C UNL d 1 0.033 -1.434 6.904 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -1.369 -3.521 7.245 0.00 0.00 0.042 C ATOM 27 C UNL d 1 0.587 -0.506 5.805 0.00 0.00 0.253 C ATOM 28 C UNL d 1 1.392 -1.340 4.808 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 1.131 -2.018 7.628 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 1.941 -1.883 7.102 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 1.447 0.553 6.346 0.00 0.00 0.085 N ATOM 32 H UNL d 1 1.698 0.323 7.308 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 2.338 0.529 5.840 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 0.889 0.571 -0.311 0.00 0.00 0.184 C ATOM 35 O UNL d 1 1.081 1.776 -0.521 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 1.741 -0.458 -1.043 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 2.195 -1.455 -0.130 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 3.138 -1.610 -0.340 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 -0.634 -1.228 0.249 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -0.041 -1.911 0.614 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -2.662 -1.252 4.873 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -3.445 -1.802 5.062 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -3.946 2.114 0.693 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -4.450 2.893 1.025 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -7.706 -0.380 6.994 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -8.794 -1.209 7.341 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -3.6 1.500 1.805 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 -6.667 -3.454 9.312 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -10.612 -0.057 9.258 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -5.791 -0.836 4.969 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -7.224 0.877 3.740 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -5.819 0.497 4.219 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -8.066 1.162 4.986 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -6.978 -0.967 5.932 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -7.988 0.024 5.996 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -6.988 -2.001 6.897 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -8.911 -0.005 7.057 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -7.891 -2.001 7.984 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -8.862 -1.005 8.047 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -7.761 -2.940 9.129 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -9.814 -0.983 9.164 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -8.853 -3.112 10.128 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -9.828 -2.093 10.146 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -8.950 -4.136 11.099 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -10.851 -2.061 11.112 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -9.992 -4.075 12.052 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -10.929 -3.051 12.072 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -5.668 -1.997 4.107 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -5.262 -3.217 4.776 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -4.004 -3.086 5.457 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -2.833 -3.114 4.632 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -2.784 -4.393 3.772 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -1.613 -3.009 5.548 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -4.081 -4.462 2.943 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -5.279 -4.470 3.892 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -2.676 -5.577 4.583 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -1.777 -5.937 4.466 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -4.140 -5.656 2.090 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -5.049 -5.692 1.627 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -3.471 -5.533 1.324 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 -7.087 2.135 2.860 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -6.552 3.171 3.279 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -7.653 2.107 1.447 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -7.084 1.023 0.714 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -7.743 0.777 0.034 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 -7.843 -0.163 2.982 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -8.091 0.156 2.094 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -6.094 -3.030 6.752 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -6.166 -3.618 7.527 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -9.826 1.018 7.106 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -9.517 1.688 7.759 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -8.226 -5.264 11.352 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -8.776 -6.471 11.836 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL