MODEL 1 REMARK VINA RESULT: -3.7 0.000 0.000 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 -0.739 0.832 12.111 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -0.009 2.434 10.617 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -0.927 1.513 11.106 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -0.087 2.769 9.659 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -2.187 1.380 10.328 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -2.417 2.163 9.196 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.621 2.005 8.538 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -4.578 1.137 8.926 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -4.331 0.403 10.035 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -3.163 0.489 10.768 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 1.224 2.598 11.282 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 1.958 2.664 10.572 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 1.209 3.536 11.710 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -3.7 0.106 1.496 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 -0.582 0.734 11.998 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -0.020 2.551 10.690 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -0.858 1.521 11.097 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -0.165 2.996 9.786 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -2.146 1.405 10.362 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -3.137 0.519 10.787 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -4.297 0.445 10.040 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -4.522 1.181 8.932 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -3.537 2.019 8.538 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -2.339 2.164 9.210 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 1.233 2.709 11.317 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 1.462 3.707 11.315 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 1.096 2.489 12.316 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -3.6 2.763 3.857 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 -4.613 2.526 7.860 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.533 4.223 8.993 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -3.783 2.891 8.688 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -3.045 4.464 9.853 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -2.979 1.892 9.441 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -1.662 2.166 9.813 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -0.965 1.181 10.487 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -1.489 -0.021 10.806 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -2.762 -0.261 10.419 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -3.542 0.653 9.736 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -4.275 5.230 8.343 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -5.037 5.510 8.967 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -3.671 6.065 8.300 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -3.6 1.941 2.518 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 -0.557 1.636 12.500 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 0.691 3.274 11.457 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -0.147 2.166 11.471 0.00 0.00 0.265 C ATOM 4 H UNL d 1 1.210 3.508 10.613 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -0.531 1.628 10.139 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -1.804 1.853 9.614 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -2.101 1.300 8.384 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -1.229 0.563 7.665 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -0.008 0.351 8.207 0.00 0.00 0.117 A ATOM 10 C UNL d 1 0.386 0.853 9.432 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 1.125 3.826 12.680 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 1.677 4.661 12.470 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 0.287 4.196 13.154 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -3.6 1.964 2.218 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 0.025 1.503 10.509 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 0.026 0.947 8.268 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -0.563 1.073 9.520 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -0.402 0.351 7.563 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -1.983 0.640 9.614 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -2.764 0.979 10.720 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -4.066 0.521 10.753 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -4.620 -0.229 9.778 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -3.834 -0.553 8.727 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -2.518 -0.150 8.600 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 1.379 1.308 8.103 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 1.557 2.135 8.681 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 1.941 0.568 8.551 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -3.5 2.295 4.281 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 -2.030 3.231 9.524 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.182 1.396 8.726 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -2.166 2.013 9.445 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -3.100 0.415 8.471 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -1.212 1.101 10.130 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -1.507 0.566 11.385 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -0.562 -0.252 11.974 0.00 0.00 0.117 A ATOM 8 N UNL d 1 0.619 -0.563 11.402 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 0.881 -0.018 10.193 0.00 0.00 0.117 A ATOM 10 C UNL d 1 0.008 0.816 9.522 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -4.110 2.192 8.023 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -4.593 1.591 7.350 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -4.848 2.454 8.695 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -3.5 2.332 4.076 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 -1.949 1.328 7.677 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.240 2.429 9.243 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -2.177 1.626 8.846 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -3.542 2.427 10.215 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -1.305 1.121 9.939 0.00 0.00 0.036 A ATOM 6 C UNL d 1 0.042 0.839 9.708 0.00 0.00 0.036 A ATOM 7 C UNL d 1 0.787 0.346 10.762 0.00 0.00 0.117 A ATOM 8 N UNL d 1 0.285 0.129 11.996 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -1.027 0.398 12.183 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -1.859 0.887 11.195 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -4.131 2.924 8.269 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -4.476 2.128 7.724 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -4.967 3.259 8.773 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -3.5 2.289 4.235 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 -2.090 1.312 7.649 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.382 2.444 9.192 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -2.325 1.626 8.813 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -3.692 2.458 10.161 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -1.466 1.125 9.919 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -1.985 0.934 11.200 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -1.123 0.492 12.185 0.00 0.00 0.117 A ATOM 8 N UNL d 1 0.184 0.233 11.974 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 0.660 0.442 10.726 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -0.116 0.887 9.673 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -4.261 2.936 8.205 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -3.777 3.683 7.697 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -4.368 2.189 7.502 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -3.5 2.052 2.113 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 0.382 1.190 10.046 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 0.005 0.432 7.898 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -0.398 0.909 9.139 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -0.666 -0.031 7.289 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -1.864 1.061 9.329 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -2.640 1.752 8.397 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.992 1.878 8.652 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -4.598 1.368 9.744 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -3.817 0.717 10.635 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -2.456 0.541 10.478 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 1.379 0.232 7.649 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 1.892 1.011 8.070 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 1.667 -0.585 8.210 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL