MODEL 1
REMARK VINA RESULT: -9.2 0.000 0.000
REMARK 2 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N_2 and C_27
REMARK 2 A between atoms: C_17 and O_24
ROOT
ATOM 1 O LIG d 1 8.299 4.799 79.371 0.00 0.00 -0.292 OA
ATOM 2 C LIG d 1 7.830 4.226 81.676 0.00 0.00 0.026 C
ATOM 3 C LIG d 1 8.321 3.996 80.282 0.00 0.00 0.165 C
ATOM 4 C LIG d 1 8.818 2.669 80.219 0.00 0.00 0.004 C
ATOM 5 C LIG d 1 6.623 5.117 81.871 0.00 0.00 0.018 C
ATOM 6 C LIG d 1 6.366 5.196 83.386 0.00 0.00 0.007 C
ATOM 7 C LIG d 1 8.609 2.005 81.581 0.00 0.00 0.050 C
ATOM 8 C LIG d 1 7.425 2.801 82.149 0.00 0.00 0.011 C
ATOM 9 C LIG d 1 6.166 3.816 84.002 0.00 0.00 0.003 C
ATOM 10 C LIG d 1 7.317 2.859 83.661 0.00 0.00 -0.000 C
ATOM 11 C LIG d 1 6.010 3.943 85.508 0.00 0.00 -0.017 C
ATOM 12 C LIG d 1 4.609 4.462 85.847 0.00 0.00 0.016 C
ATOM 13 C LIG d 1 4.461 4.569 87.366 0.00 0.00 0.033 C
ATOM 14 C LIG d 1 6.960 1.469 84.201 0.00 0.00 0.033 C
ATOM 15 C LIG d 1 6.257 2.658 86.242 0.00 0.00 -0.072 C
ATOM 16 C LIG d 1 4.590 3.181 87.995 0.00 0.00 0.122 C
ATOM 17 C LIG d 1 6.679 1.568 85.673 0.00 0.00 -0.023 C
ATOM 18 C LIG d 1 5.998 2.635 87.739 0.00 0.00 0.066 C
ATOM 19 C LIG d 1 7.030 4.967 86.009 0.00 0.00 0.020 C
ATOM 20 C LIG d 1 8.982 4.726 82.548 0.00 0.00 0.024 C
ATOM 21 C LIG d 1 9.384 2.086 79.134 0.00 0.00 0.096 C
ENDROOT
BRANCH 21 22
ATOM 22 N LIG d 1 9.928 2.858 78.152 0.00 0.00 -0.389 N
ATOM 23 C LIG d 1 11.203 3.585 78.241 0.00 0.00 0.122 C
ATOM 24 C LIG d 1 11.398 4.333 76.905 0.00 0.00 0.021 C
ATOM 25 C LIG d 1 9.951 4.442 76.354 0.00 0.00 0.021 C
ATOM 26 C LIG d 1 9.338 3.099 76.823 0.00 0.00 0.122 C
ENDBRANCH 21 22
BRANCH 16 27
ATOM 27 O LIG d 1 4.364 3.273 89.403 0.00 0.00 -0.395 OA
ATOM 28 H LIG d 1 4.638 2.428 89.786 0.00 0.00 0.210 HD
ENDBRANCH 16 27
TORSDOF 2
ENDMDL
MODEL 2
REMARK VINA RESULT: -8.4 2.625 8.460
REMARK 2 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N_2 and C_27
REMARK 2 A between atoms: C_17 and O_24
ROOT
ATOM 1 O LIG d 1 4.487 3.116 84.789 0.00 0.00 -0.292 OA
ATOM 2 C LIG d 1 6.409 3.219 83.320 0.00 0.00 0.026 C
ATOM 3 C LIG d 1 5.610 3.514 84.550 0.00 0.00 0.165 C
ATOM 4 C LIG d 1 6.403 4.341 85.386 0.00 0.00 0.004 C
ATOM 5 C LIG d 1 5.675 3.084 82.004 0.00 0.00 0.018 C
ATOM 6 C LIG d 1 6.731 2.757 80.935 0.00 0.00 0.007 C
ATOM 7 C LIG d 1 7.725 4.629 84.673 0.00 0.00 0.050 C
ATOM 8 C LIG d 1 7.339 4.460 83.197 0.00 0.00 0.011 C
ATOM 9 C LIG d 1 7.828 3.815 80.875 0.00 0.00 0.003 C
ATOM 10 C LIG d 1 8.459 4.072 82.250 0.00 0.00 -0.000 C
ATOM 11 C LIG d 1 8.889 3.398 79.872 0.00 0.00 -0.017 C
ATOM 12 C LIG d 1 8.381 3.628 78.445 0.00 0.00 0.016 C
ATOM 13 C LIG d 1 9.467 3.219 77.448 0.00 0.00 0.033 C
ATOM 14 C LIG d 1 9.442 5.241 82.114 0.00 0.00 0.033 C
ATOM 15 C LIG d 1 10.195 4.113 80.057 0.00 0.00 -0.072 C
ATOM 16 C LIG d 1 10.699 4.107 77.634 0.00 0.00 0.122 C
ATOM 17 C LIG d 1 10.445 4.921 81.044 0.00 0.00 -0.023 C
ATOM 18 C LIG d 1 11.288 3.874 79.028 0.00 0.00 0.066 C
ATOM 19 C LIG d 1 9.151 1.901 80.048 0.00 0.00 0.020 C
ATOM 20 C LIG d 1 7.272 1.979 83.556 0.00 0.00 0.024 C
ATOM 21 C LIG d 1 6.048 4.800 86.611 0.00 0.00 0.096 C
ENDROOT
BRANCH 21 22
ATOM 22 N LIG d 1 5.093 4.148 87.332 0.00 0.00 -0.389 N
ATOM 23 C LIG d 1 3.737 4.646 87.606 0.00 0.00 0.122 C
ATOM 24 C LIG d 1 3.026 3.584 88.472 0.00 0.00 0.021 C
ATOM 25 C LIG d 1 4.208 2.808 89.111 0.00 0.00 0.021 C
ATOM 26 C LIG d 1 5.248 2.824 87.962 0.00 0.00 0.122 C
ENDBRANCH 21 22
BRANCH 16 27
ATOM 27 O LIG d 1 11.676 3.781 76.644 0.00 0.00 -0.395 OA
ATOM 28 H LIG d 1 12.205 4.578 76.500 0.00 0.00 0.210 HD
ENDBRANCH 16 27
TORSDOF 2
ENDMDL
MODEL 3
REMARK VINA RESULT: -8.3 2.568 8.309
REMARK 2 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N_2 and C_27
REMARK 2 A between atoms: C_17 and O_24
ROOT
ATOM 1 O LIG d 1 6.495 4.969 86.343 0.00 0.00 -0.292 OA
ATOM 2 C LIG d 1 7.207 4.412 84.097 0.00 0.00 0.026 C
ATOM 3 C LIG d 1 6.686 4.143 85.472 0.00 0.00 0.165 C
ATOM 4 C LIG d 1 6.454 2.747 85.575 0.00 0.00 0.004 C
ATOM 5 C LIG d 1 8.227 5.516 83.920 0.00 0.00 0.018 C
ATOM 6 C LIG d 1 8.555 5.586 82.419 0.00 0.00 0.007 C
ATOM 7 C LIG d 1 6.872 2.087 84.260 0.00 0.00 0.050 C
ATOM 8 C LIG d 1 7.910 3.078 83.717 0.00 0.00 0.011 C
ATOM 9 C LIG d 1 9.057 4.249 81.883 0.00 0.00 0.003 C
ATOM 10 C LIG d 1 8.096 3.098 82.211 0.00 0.00 -0.000 C
ATOM 11 C LIG d 1 9.277 4.347 80.384 0.00 0.00 -0.017 C
ATOM 12 C LIG d 1 10.568 5.119 80.093 0.00 0.00 0.016 C
ATOM 13 C LIG d 1 10.784 5.195 78.580 0.00 0.00 0.033 C
ATOM 14 C LIG d 1 8.750 1.786 81.760 0.00 0.00 0.033 C
ATOM 15 C LIG d 1 9.330 3.012 79.702 0.00 0.00 -0.072 C
ATOM 16 C LIG d 1 10.967 3.785 78.014 0.00 0.00 0.122 C
ATOM 17 C LIG d 1 9.095 1.882 80.302 0.00 0.00 -0.023 C
ATOM 18 C LIG d 1 9.680 2.982 78.223 0.00 0.00 0.066 C
ATOM 19 C LIG d 1 8.109 5.130 79.780 0.00 0.00 0.020 C
ATOM 20 C LIG d 1 6.035 4.641 83.141 0.00 0.00 0.024 C
ATOM 21 C LIG d 1 5.948 2.106 86.656 0.00 0.00 0.096 C
ENDROOT
BRANCH 21 22
ATOM 22 N LIG d 1 5.205 2.793 87.569 0.00 0.00 -0.389 N
ATOM 23 C LIG d 1 5.511 2.919 89.002 0.00 0.00 0.122 C
ATOM 24 C LIG d 1 4.387 3.765 89.638 0.00 0.00 0.021 C
ATOM 25 C LIG d 1 3.214 3.593 88.636 0.00 0.00 0.021 C
ATOM 26 C LIG d 1 3.966 3.538 87.283 0.00 0.00 0.122 C
ENDBRANCH 21 22
BRANCH 16 27
ATOM 27 O LIG d 1 11.256 3.866 76.617 0.00 0.00 -0.395 OA
ATOM 28 H LIG d 1 10.494 4.289 76.198 0.00 0.00 0.210 HD
ENDBRANCH 16 27
TORSDOF 2
ENDMDL
MODEL 4
REMARK VINA RESULT: -8.3 0.943 1.044
REMARK 2 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N_2 and C_27
REMARK 2 A between atoms: C_17 and O_24
ROOT
ATOM 1 O LIG d 1 8.475 5.893 79.110 0.00 0.00 -0.292 OA
ATOM 2 C LIG d 1 8.094 4.936 81.300 0.00 0.00 0.026 C
ATOM 3 C LIG d 1 8.529 4.946 79.869 0.00 0.00 0.165 C
ATOM 4 C LIG d 1 9.015 3.650 79.562 0.00 0.00 0.004 C
ATOM 5 C LIG d 1 6.901 5.779 81.693 0.00 0.00 0.018 C
ATOM 6 C LIG d 1 6.705 5.598 83.208 0.00 0.00 0.007 C
ATOM 7 C LIG d 1 8.856 2.764 80.798 0.00 0.00 0.050 C
ATOM 8 C LIG d 1 7.701 3.450 81.540 0.00 0.00 0.011 C
ATOM 9 C LIG d 1 6.523 4.133 83.588 0.00 0.00 0.003 C
ATOM 10 C LIG d 1 7.654 3.249 83.043 0.00 0.00 -0.000 C
ATOM 11 C LIG d 1 6.427 4.002 85.099 0.00 0.00 -0.017 C
ATOM 12 C LIG d 1 5.044 4.453 85.577 0.00 0.00 0.016 C
ATOM 13 C LIG d 1 4.958 4.300 87.097 0.00 0.00 0.033 C
ATOM 14 C LIG d 1 7.311 1.787 83.353 0.00 0.00 0.033 C
ATOM 15 C LIG d 1 6.697 2.611 85.593 0.00 0.00 -0.072 C
ATOM 16 C LIG d 1 5.104 2.825 87.475 0.00 0.00 0.122 C
ATOM 17 C LIG d 1 7.090 1.634 84.830 0.00 0.00 -0.023 C
ATOM 18 C LIG d 1 6.497 2.332 87.074 0.00 0.00 0.066 C
ATOM 19 C LIG d 1 7.472 4.927 85.725 0.00 0.00 0.020 C
ATOM 20 C LIG d 1 9.283 5.281 82.199 0.00 0.00 0.024 C
ATOM 21 C LIG d 1 9.534 3.261 78.372 0.00 0.00 0.096 C
ENDROOT
BRANCH 21 22
ATOM 22 N LIG d 1 10.042 4.191 77.514 0.00 0.00 -0.389 N
ATOM 23 C LIG d 1 11.316 4.907 77.684 0.00 0.00 0.122 C
ATOM 24 C LIG d 1 11.465 5.866 76.483 0.00 0.00 0.021 C
ATOM 25 C LIG d 1 10.001 6.048 76.000 0.00 0.00 0.021 C
ATOM 26 C LIG d 1 9.411 4.639 76.260 0.00 0.00 0.122 C
ENDBRANCH 21 22
BRANCH 16 27
ATOM 27 O LIG d 1 4.935 2.676 88.886 0.00 0.00 -0.395 OA
ATOM 28 H LIG d 1 5.064 1.738 89.086 0.00 0.00 0.210 HD
ENDBRANCH 16 27
TORSDOF 2
ENDMDL
MODEL 5
REMARK VINA RESULT: -7.7 2.531 8.596
REMARK 2 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N_2 and C_27
REMARK 2 A between atoms: C_17 and O_24
ROOT
ATOM 1 O LIG d 1 5.406 2.997 83.657 0.00 0.00 -0.292 OA
ATOM 2 C LIG d 1 7.167 3.295 82.023 0.00 0.00 0.026 C
ATOM 3 C LIG d 1 6.458 3.505 83.323 0.00 0.00 0.165 C
ATOM 4 C LIG d 1 7.238 4.405 84.093 0.00 0.00 0.004 C
ATOM 5 C LIG d 1 6.333 3.090 80.777 0.00 0.00 0.018 C
ATOM 6 C LIG d 1 7.314 2.872 79.613 0.00 0.00 0.007 C
ATOM 7 C LIG d 1 8.454 4.825 83.267 0.00 0.00 0.050 C
ATOM 8 C LIG d 1 7.955 4.622 81.830 0.00 0.00 0.011 C
ATOM 9 C LIG d 1 8.291 4.035 79.466 0.00 0.00 0.003 C
ATOM 10 C LIG d 1 9.017 4.349 80.781 0.00 0.00 -0.000 C
ATOM 11 C LIG d 1 9.293 3.728 78.366 0.00 0.00 -0.017 C
ATOM 12 C LIG d 1 8.637 3.909 76.994 0.00 0.00 0.016 C
ATOM 13 C LIG d 1 9.663 3.613 75.898 0.00 0.00 0.033 C
ATOM 14 C LIG d 1 9.863 5.611 80.571 0.00 0.00 0.033 C
ATOM 15 C LIG d 1 10.534 4.568 78.441 0.00 0.00 -0.072 C
ATOM 16 C LIG d 1 10.812 4.619 75.982 0.00 0.00 0.122 C
ATOM 17 C LIG d 1 10.791 5.395 79.411 0.00 0.00 -0.023 C
ATOM 18 C LIG d 1 11.546 4.442 77.315 0.00 0.00 0.066 C
ATOM 19 C LIG d 1 9.716 2.264 78.501 0.00 0.00 0.020 C
ATOM 20 C LIG d 1 8.166 2.145 82.165 0.00 0.00 0.024 C
ATOM 21 C LIG d 1 6.953 4.823 85.350 0.00 0.00 0.096 C
ENDROOT
BRANCH 21 22
ATOM 22 N LIG d 1 6.137 4.078 86.148 0.00 0.00 -0.389 N
ATOM 23 C LIG d 1 4.772 4.443 86.556 0.00 0.00 0.122 C
ATOM 24 C LIG d 1 4.249 3.311 87.467 0.00 0.00 0.021 C
ATOM 25 C LIG d 1 5.555 2.646 87.979 0.00 0.00 0.021 C
ATOM 26 C LIG d 1 6.474 2.770 86.737 0.00 0.00 0.122 C
ENDBRANCH 21 22
BRANCH 16 27
ATOM 27 O LIG d 1 11.722 4.393 74.904 0.00 0.00 -0.395 OA
ATOM 28 H LIG d 1 11.226 4.533 74.085 0.00 0.00 0.210 HD
ENDBRANCH 16 27
TORSDOF 2
ENDMDL
MODEL 6
REMARK VINA RESULT: -7.6 2.573 8.420
REMARK 2 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N_2 and C_27
REMARK 2 A between atoms: C_17 and O_24
ROOT
ATOM 1 O LIG d 1 7.427 4.370 85.332 0.00 0.00 -0.292 OA
ATOM 2 C LIG d 1 7.848 4.255 82.950 0.00 0.00 0.026 C
ATOM 3 C LIG d 1 7.120 3.971 84.225 0.00 0.00 0.165 C
ATOM 4 C LIG d 1 6.007 3.152 83.908 0.00 0.00 0.004 C
ATOM 5 C LIG d 1 9.355 4.378 82.997 0.00 0.00 0.018 C
ATOM 6 C LIG d 1 9.823 4.696 81.567 0.00 0.00 0.007 C
ATOM 7 C LIG d 1 6.030 2.858 82.408 0.00 0.00 0.050 C
ATOM 8 C LIG d 1 7.520 3.014 82.072 0.00 0.00 0.011 C
ATOM 9 C LIG d 1 9.364 3.637 80.569 0.00 0.00 0.003 C
ATOM 10 C LIG d 1 7.850 3.394 80.641 0.00 0.00 -0.000 C
ATOM 11 C LIG d 1 9.771 4.045 79.164 0.00 0.00 -0.017 C
ATOM 12 C LIG d 1 11.269 3.803 78.961 0.00 0.00 0.016 C
ATOM 13 C LIG d 1 11.660 4.203 77.537 0.00 0.00 0.033 C
ATOM 14 C LIG d 1 7.510 2.224 79.710 0.00 0.00 0.033 C
ATOM 15 C LIG d 1 9.000 3.333 78.092 0.00 0.00 -0.072 C
ATOM 16 C LIG d 1 10.922 3.317 76.531 0.00 0.00 0.122 C
ATOM 17 C LIG d 1 8.002 2.534 78.326 0.00 0.00 -0.023 C
ATOM 18 C LIG d 1 9.415 3.563 76.647 0.00 0.00 0.066 C
ATOM 19 C LIG d 1 9.507 5.544 79.007 0.00 0.00 0.020 C
ATOM 20 C LIG d 1 7.253 5.498 82.287 0.00 0.00 0.024 C
ATOM 21 C LIG d 1 5.078 2.704 84.788 0.00 0.00 0.096 C
ENDROOT
BRANCH 21 22
ATOM 22 N LIG d 1 4.880 3.363 85.965 0.00 0.00 -0.389 N
ATOM 23 C LIG d 1 5.266 2.871 87.296 0.00 0.00 0.122 C
ATOM 24 C LIG d 1 4.829 3.938 88.322 0.00 0.00 0.021 C
ATOM 25 C LIG d 1 3.715 4.711 87.566 0.00 0.00 0.021 C
ATOM 26 C LIG d 1 4.251 4.687 86.113 0.00 0.00 0.122 C
ENDBRANCH 21 22
BRANCH 16 27
ATOM 27 O LIG d 1 11.356 3.635 75.208 0.00 0.00 -0.395 OA
ATOM 28 H LIG d 1 11.550 2.795 74.768 0.00 0.00 0.210 HD
ENDBRANCH 16 27
TORSDOF 2
ENDMDL
MODEL 7
REMARK VINA RESULT: -7.3 1.540 3.288
REMARK 2 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N_2 and C_27
REMARK 2 A between atoms: C_17 and O_24
ROOT
ATOM 1 O LIG d 1 10.454 2.812 78.058 0.00 0.00 -0.292 OA
ATOM 2 C LIG d 1 9.010 3.338 79.929 0.00 0.00 0.026 C
ATOM 3 C LIG d 1 9.910 3.632 78.772 0.00 0.00 0.165 C
ATOM 4 C LIG d 1 10.013 5.042 78.658 0.00 0.00 0.004 C
ATOM 5 C LIG d 1 9.299 2.112 80.767 0.00 0.00 0.018 C
ATOM 6 C LIG d 1 8.211 2.046 81.853 0.00 0.00 0.007 C
ATOM 7 C LIG d 1 9.203 5.681 79.787 0.00 0.00 0.050 C
ATOM 8 C LIG d 1 9.204 4.575 80.851 0.00 0.00 0.011 C
ATOM 9 C LIG d 1 8.166 3.318 82.692 0.00 0.00 0.003 C
ATOM 10 C LIG d 1 8.041 4.578 81.826 0.00 0.00 -0.000 C
ATOM 11 C LIG d 1 7.018 3.238 83.684 0.00 0.00 -0.017 C
ATOM 12 C LIG d 1 7.390 2.308 84.842 0.00 0.00 0.016 C
ATOM 13 C LIG d 1 6.231 2.251 85.840 0.00 0.00 0.033 C
ATOM 14 C LIG d 1 8.146 5.802 82.743 0.00 0.00 0.033 C
ATOM 15 C LIG d 1 6.610 4.575 84.229 0.00 0.00 -0.072 C
ATOM 16 C LIG d 1 5.997 3.640 86.438 0.00 0.00 0.122 C
ATOM 17 C LIG d 1 7.100 5.707 83.816 0.00 0.00 -0.023 C
ATOM 18 C LIG d 1 5.562 4.604 85.330 0.00 0.00 0.066 C
ATOM 19 C LIG d 1 5.806 2.642 82.965 0.00 0.00 0.020 C
ATOM 20 C LIG d 1 7.558 3.302 79.452 0.00 0.00 0.024 C
ATOM 21 C LIG d 1 10.712 5.711 77.710 0.00 0.00 0.096 C
ENDROOT
BRANCH 21 22
ATOM 22 N LIG d 1 11.008 5.103 76.526 0.00 0.00 -0.389 N
ATOM 23 C LIG d 1 10.054 4.827 75.442 0.00 0.00 0.122 C
ATOM 24 C LIG d 1 10.833 4.113 74.317 0.00 0.00 0.021 C
ATOM 25 C LIG d 1 12.058 3.520 75.065 0.00 0.00 0.021 C
ATOM 26 C LIG d 1 12.340 4.620 76.120 0.00 0.00 0.122 C
ENDBRANCH 21 22
BRANCH 16 27
ATOM 27 O LIG d 1 4.974 3.565 87.432 0.00 0.00 -0.395 OA
ATOM 28 H LIG d 1 5.080 4.340 88.002 0.00 0.00 0.210 HD
ENDBRANCH 16 27
TORSDOF 2
ENDMDL
MODEL 8
REMARK VINA RESULT: -7.2 2.057 3.442
REMARK 2 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N_2 and C_27
REMARK 2 A between atoms: C_17 and O_24
ROOT
ATOM 1 O LIG d 1 8.704 4.325 77.660 0.00 0.00 -0.292 OA
ATOM 2 C LIG d 1 7.845 4.236 79.922 0.00 0.00 0.026 C
ATOM 3 C LIG d 1 8.431 4.880 78.706 0.00 0.00 0.165 C
ATOM 4 C LIG d 1 8.607 6.257 78.996 0.00 0.00 0.004 C
ATOM 5 C LIG d 1 8.249 2.813 80.243 0.00 0.00 0.018 C
ATOM 6 C LIG d 1 7.481 2.407 81.512 0.00 0.00 0.007 C
ATOM 7 C LIG d 1 8.171 6.510 80.439 0.00 0.00 0.050 C
ATOM 8 C LIG d 1 8.367 5.130 81.082 0.00 0.00 0.011 C
ATOM 9 C LIG d 1 7.754 3.357 82.673 0.00 0.00 0.003 C
ATOM 10 C LIG d 1 7.503 4.823 82.291 0.00 0.00 -0.000 C
ATOM 11 C LIG d 1 6.903 2.966 83.869 0.00 0.00 -0.017 C
ATOM 12 C LIG d 1 7.492 1.727 84.549 0.00 0.00 0.016 C
ATOM 13 C LIG d 1 6.634 1.356 85.760 0.00 0.00 0.033 C
ATOM 14 C LIG d 1 7.937 5.705 83.467 0.00 0.00 0.033 C
ATOM 15 C LIG d 1 6.755 4.067 84.878 0.00 0.00 -0.072 C
ATOM 16 C LIG d 1 6.672 2.491 86.785 0.00 0.00 0.122 C
ATOM 17 C LIG d 1 7.205 5.274 84.705 0.00 0.00 -0.023 C
ATOM 18 C LIG d 1 6.036 3.746 86.178 0.00 0.00 0.066 C
ATOM 19 C LIG d 1 5.503 2.611 83.363 0.00 0.00 0.020 C
ATOM 20 C LIG d 1 6.320 4.336 79.870 0.00 0.00 0.024 C
ATOM 21 C LIG d 1 9.082 7.192 78.137 0.00 0.00 0.096 C
ENDROOT
BRANCH 21 22
ATOM 22 N LIG d 1 9.012 6.981 76.793 0.00 0.00 -0.389 N
ATOM 23 C LIG d 1 10.140 6.615 75.923 0.00 0.00 0.122 C
ATOM 24 C LIG d 1 9.591 6.503 74.485 0.00 0.00 0.021 C
ATOM 25 C LIG d 1 8.301 7.364 74.537 0.00 0.00 0.021 C
ATOM 26 C LIG d 1 7.792 7.075 75.971 0.00 0.00 0.122 C
ENDBRANCH 21 22
BRANCH 16 27
ATOM 27 O LIG d 1 5.941 2.104 87.951 0.00 0.00 -0.395 OA
ATOM 28 H LIG d 1 5.107 2.593 87.933 0.00 0.00 0.210 HD
ENDBRANCH 16 27
TORSDOF 2
ENDMDL
MODEL 9
REMARK VINA RESULT: -7.2 2.525 3.200
REMARK 2 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: N_2 and C_27
REMARK 2 A between atoms: C_17 and O_24
ROOT
ATOM 1 O LIG d 1 8.492 8.288 79.339 0.00 0.00 -0.292 OA
ATOM 2 C LIG d 1 8.264 6.512 80.968 0.00 0.00 0.026 C
ATOM 3 C LIG d 1 8.388 7.106 79.602 0.00 0.00 0.165 C
ATOM 4 C LIG d 1 8.364 6.038 78.668 0.00 0.00 0.004 C
ATOM 5 C LIG d 1 7.505 7.289 82.021 0.00 0.00 0.018 C
ATOM 6 C LIG d 1 7.564 6.462 83.317 0.00 0.00 0.007 C
ATOM 7 C LIG d 1 8.176 4.728 79.433 0.00 0.00 0.050 C
ATOM 8 C LIG d 1 7.471 5.199 80.712 0.00 0.00 0.011 C
ATOM 9 C LIG d 1 7.001 5.058 83.122 0.00 0.00 0.003 C
ATOM 10 C LIG d 1 7.659 4.330 81.942 0.00 0.00 -0.000 C
ATOM 11 C LIG d 1 7.167 4.256 84.401 0.00 0.00 -0.017 C
ATOM 12 C LIG d 1 6.124 4.694 85.434 0.00 0.00 0.016 C
ATOM 13 C LIG d 1 6.293 3.867 86.710 0.00 0.00 0.033 C
ATOM 14 C LIG d 1 6.934 2.994 81.740 0.00 0.00 0.033 C
ATOM 15 C LIG d 1 7.069 2.774 84.191 0.00 0.00 -0.072 C
ATOM 16 C LIG d 1 6.031 2.391 86.405 0.00 0.00 0.122 C
ATOM 17 C LIG d 1 6.970 2.213 83.022 0.00 0.00 -0.023 C
ATOM 18 C LIG d 1 7.086 1.879 85.419 0.00 0.00 0.066 C
ATOM 19 C LIG d 1 8.555 4.552 84.973 0.00 0.00 0.020 C
ATOM 20 C LIG d 1 9.653 6.153 81.499 0.00 0.00 0.024 C
ATOM 21 C LIG d 1 8.486 6.159 77.324 0.00 0.00 0.096 C
ENDROOT
BRANCH 21 22
ATOM 22 N LIG d 1 9.086 7.261 76.791 0.00 0.00 -0.389 N
ATOM 23 C LIG d 1 10.529 7.544 76.810 0.00 0.00 0.122 C
ATOM 24 C LIG d 1 10.738 8.904 76.110 0.00 0.00 0.021 C
ATOM 25 C LIG d 1 9.346 9.578 76.239 0.00 0.00 0.021 C
ATOM 26 C LIG d 1 8.397 8.362 76.094 0.00 0.00 0.122 C
ENDBRANCH 21 22
BRANCH 16 27
ATOM 27 O LIG d 1 6.104 1.634 87.615 0.00 0.00 -0.395 OA
ATOM 28 H LIG d 1 6.868 1.047 87.531 0.00 0.00 0.210 HD
ENDBRANCH 16 27
TORSDOF 2
ENDMDL