MODEL 1 REMARK VINA RESULT: 1.6 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 21.201 8.179 -11.698 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 21.583 9.176 -10.707 0.00 0.00 0.065 C ATOM 3 C UNL d 1 22.759 8.633 -9.863 0.00 0.00 0.079 C ATOM 4 C UNL d 1 22.781 7.224 -10.315 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 21.887 7.042 -11.359 0.00 0.00 0.110 A ATOM 6 C UNL d 1 20.353 9.455 -9.837 0.00 0.00 0.046 C ATOM 7 C UNL d 1 21.986 10.443 -11.465 0.00 0.00 0.046 C ATOM 8 C UNL d 1 23.573 6.182 -9.863 0.00 0.00 0.010 A ATOM 9 C UNL d 1 21.746 5.812 -11.980 0.00 0.00 0.114 A ATOM 10 C UNL d 1 23.453 4.939 -10.489 0.00 0.00 0.003 A ATOM 11 C UNL d 1 22.553 4.755 -11.551 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 20.847 5.722 -13.061 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 19.890 4.716 -13.130 0.00 0.00 0.365 C ATOM 14 O UNL d 1 18.901 4.606 -12.415 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 20.134 3.790 -14.106 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 21.210 3.794 -15.065 0.00 0.00 0.151 C ATOM 17 H UNL d 1 19.444 3.051 -14.144 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: 3.0 1.269 1.444 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 20.702 7.990 -11.394 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 20.896 9.361 -10.944 0.00 0.00 0.065 C ATOM 3 C UNL d 1 22.351 9.536 -10.452 0.00 0.00 0.079 C ATOM 4 C UNL d 1 22.799 8.126 -10.445 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 21.826 7.311 -11.000 0.00 0.00 0.110 A ATOM 6 C UNL d 1 19.890 9.624 -9.819 0.00 0.00 0.046 C ATOM 7 C UNL d 1 20.602 10.279 -12.134 0.00 0.00 0.046 C ATOM 8 C UNL d 1 24.009 7.604 -10.016 0.00 0.00 0.010 A ATOM 9 C UNL d 1 22.021 5.947 -11.138 0.00 0.00 0.114 A ATOM 10 C UNL d 1 24.226 6.233 -10.162 0.00 0.00 0.003 A ATOM 11 C UNL d 1 23.243 5.406 -10.732 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 20.999 5.196 -11.753 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 21.233 3.920 -12.251 0.00 0.00 0.365 C ATOM 14 O UNL d 1 21.826 3.014 -11.678 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 20.731 3.720 -13.508 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 19.965 4.648 -14.301 0.00 0.00 0.151 C ATOM 17 H UNL d 1 20.916 2.795 -13.874 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: 3.1 2.352 4.873 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 20.625 6.343 -12.169 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 20.287 4.963 -12.487 0.00 0.00 0.065 C ATOM 3 C UNL d 1 21.209 4.014 -11.686 0.00 0.00 0.079 C ATOM 4 C UNL d 1 22.184 4.987 -11.146 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 21.787 6.281 -11.445 0.00 0.00 0.110 A ATOM 6 C UNL d 1 20.472 4.779 -13.997 0.00 0.00 0.046 C ATOM 7 C UNL d 1 18.818 4.753 -12.110 0.00 0.00 0.046 C ATOM 8 C UNL d 1 23.325 4.744 -10.399 0.00 0.00 0.010 A ATOM 9 C UNL d 1 22.519 7.376 -11.018 0.00 0.00 0.114 A ATOM 10 C UNL d 1 24.066 5.839 -9.948 0.00 0.00 0.003 A ATOM 11 C UNL d 1 23.661 7.151 -10.245 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 22.024 8.658 -11.327 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 21.548 9.512 -10.340 0.00 0.00 0.365 C ATOM 14 O UNL d 1 20.396 9.575 -9.928 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 22.506 10.339 -9.819 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 23.910 10.362 -10.143 0.00 0.00 0.151 C ATOM 17 H UNL d 1 22.154 10.969 -9.111 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: 3.5 2.153 4.622 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 20.675 6.357 -12.341 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 20.382 4.935 -12.462 0.00 0.00 0.065 C ATOM 3 C UNL d 1 21.317 4.140 -11.522 0.00 0.00 0.079 C ATOM 4 C UNL d 1 22.255 5.209 -11.113 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 21.826 6.434 -11.600 0.00 0.00 0.110 A ATOM 6 C UNL d 1 20.599 4.544 -13.928 0.00 0.00 0.046 C ATOM 7 C UNL d 1 18.914 4.736 -12.079 0.00 0.00 0.046 C ATOM 8 C UNL d 1 23.389 5.111 -10.325 0.00 0.00 0.010 A ATOM 9 C UNL d 1 22.519 7.601 -11.325 0.00 0.00 0.114 A ATOM 10 C UNL d 1 24.090 6.281 -10.026 0.00 0.00 0.003 A ATOM 11 C UNL d 1 23.653 7.524 -10.512 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 21.992 8.810 -11.821 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 21.329 9.709 -10.994 0.00 0.00 0.365 C ATOM 14 O UNL d 1 21.590 9.943 -9.820 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 20.294 10.360 -11.607 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 19.885 10.249 -12.985 0.00 0.00 0.151 C ATOM 17 H UNL d 1 19.804 11.002 -10.999 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: 4.6 2.168 5.400 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 20.386 5.132 -14.409 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 20.213 3.998 -15.307 0.00 0.00 0.065 C ATOM 3 C UNL d 1 20.521 2.690 -14.543 0.00 0.00 0.079 C ATOM 4 C UNL d 1 21.096 3.241 -13.295 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 20.976 4.622 -13.282 0.00 0.00 0.110 A ATOM 6 C UNL d 1 21.170 4.195 -16.487 0.00 0.00 0.046 C ATOM 7 C UNL d 1 18.764 4.021 -15.799 0.00 0.00 0.046 C ATOM 8 C UNL d 1 21.648 2.561 -12.223 0.00 0.00 0.010 A ATOM 9 C UNL d 1 21.411 5.372 -12.202 0.00 0.00 0.114 A ATOM 10 C UNL d 1 22.078 3.302 -11.120 0.00 0.00 0.003 A ATOM 11 C UNL d 1 21.951 4.701 -11.101 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 21.213 6.766 -12.249 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 22.249 7.657 -11.994 0.00 0.00 0.365 C ATOM 14 O UNL d 1 23.428 7.502 -12.288 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 21.850 8.796 -11.349 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 20.507 9.165 -10.980 0.00 0.00 0.151 C ATOM 17 H UNL d 1 22.608 9.435 -11.152 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL