MODEL 1 REMARK VINA RESULT: 19.3 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 23.160 -5.296 1.936 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 22.276 -5.883 2.933 0.00 0.00 0.065 C ATOM 3 C UNL d 1 20.921 -6.227 2.274 0.00 0.00 0.079 C ATOM 4 C UNL d 1 21.086 -5.558 0.964 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 22.375 -5.066 0.837 0.00 0.00 0.110 A ATOM 6 C UNL d 1 22.104 -4.856 4.058 0.00 0.00 0.046 C ATOM 7 C UNL d 1 22.963 -7.139 3.472 0.00 0.00 0.046 C ATOM 8 C UNL d 1 20.168 -5.432 -0.065 0.00 0.00 0.010 A ATOM 9 C UNL d 1 22.790 -4.423 -0.317 0.00 0.00 0.114 A ATOM 10 C UNL d 1 20.576 -4.800 -1.242 0.00 0.00 0.003 A ATOM 11 C UNL d 1 21.885 -4.307 -1.375 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 24.130 -3.991 -0.383 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 24.728 -3.658 -1.592 0.00 0.00 0.365 C ATOM 14 O UNL d 1 24.166 -3.555 -2.676 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 26.075 -3.440 -1.498 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 26.883 -3.463 -0.305 0.00 0.00 0.151 C ATOM 17 H UNL d 1 26.510 -3.212 -2.382 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: 19.6 2.317 3.510 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 22.835 -6.647 2.885 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 23.309 -7.695 3.778 0.00 0.00 0.065 C ATOM 3 C UNL d 1 22.256 -8.826 3.841 0.00 0.00 0.079 C ATOM 4 C UNL d 1 21.129 -8.178 3.135 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 21.529 -6.959 2.611 0.00 0.00 0.110 A ATOM 6 C UNL d 1 23.532 -7.062 5.155 0.00 0.00 0.046 C ATOM 7 C UNL d 1 24.637 -8.209 3.217 0.00 0.00 0.046 C ATOM 8 C UNL d 1 19.846 -8.657 2.930 0.00 0.00 0.010 A ATOM 9 C UNL d 1 20.660 -6.171 1.875 0.00 0.00 0.114 A ATOM 10 C UNL d 1 18.962 -7.882 2.176 0.00 0.00 0.003 A ATOM 11 C UNL d 1 19.368 -6.648 1.639 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 21.158 -4.966 1.341 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 21.424 -4.826 -0.016 0.00 0.00 0.365 C ATOM 14 O UNL d 1 20.665 -5.101 -0.937 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 22.672 -4.333 -0.284 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 23.667 -3.908 0.669 0.00 0.00 0.151 C ATOM 17 H UNL d 1 22.869 -4.247 -1.272 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: 21.7 1.464 2.290 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 23.070 -4.377 1.048 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 21.764 -4.902 1.421 0.00 0.00 0.065 C ATOM 3 C UNL d 1 21.057 -5.454 0.162 0.00 0.00 0.079 C ATOM 4 C UNL d 1 21.966 -4.954 -0.893 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 23.085 -4.369 -0.323 0.00 0.00 0.110 A ATOM 6 C UNL d 1 20.968 -3.754 2.051 0.00 0.00 0.046 C ATOM 7 C UNL d 1 21.994 -6.008 2.454 0.00 0.00 0.046 C ATOM 8 C UNL d 1 21.832 -5.052 -2.268 0.00 0.00 0.010 A ATOM 9 C UNL d 1 24.105 -3.852 -1.105 0.00 0.00 0.114 A ATOM 10 C UNL d 1 22.859 -4.548 -3.070 0.00 0.00 0.003 A ATOM 11 C UNL d 1 23.998 -3.961 -2.493 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 25.228 -3.313 -0.446 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 26.514 -3.765 -0.714 0.00 0.00 0.365 C ATOM 14 O UNL d 1 27.209 -4.456 0.023 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 26.997 -3.364 -1.930 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 26.304 -2.602 -2.937 0.00 0.00 0.151 C ATOM 17 H UNL d 1 27.939 -3.682 -2.115 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL