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sti_adt_out.pdbqt
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sti_adt_out.pdbqt
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MODEL 1
REMARK VINA RESULT: -13.3 0.000 0.000
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and C_7
REMARK 2 A between atoms: C_11 and N_13
REMARK 3 A between atoms: N_13 and C_14
REMARK 4 A between atoms: C_18 and N_20
REMARK I between atoms: N_20 and C_21
REMARK 5 A between atoms: C_21 and C_22
REMARK 6 A between atoms: C_25 and C_28
REMARK 7 A between atoms: C_28 and N_29
ROOT
ATOM 1 C UNL d 1 15.765 54.831 12.181 0.00 0.00 0.057 A
ATOM 2 C UNL d 1 16.877 54.769 11.350 0.00 0.00 -0.035 A
ATOM 3 C UNL d 1 17.798 53.764 11.528 0.00 0.00 0.011 A
ATOM 4 C UNL d 1 17.624 52.826 12.519 0.00 0.00 0.030 A
ATOM 5 C UNL d 1 16.522 52.877 13.354 0.00 0.00 0.037 A
ATOM 6 C UNL d 1 15.596 53.886 13.172 0.00 0.00 0.060 A
ATOM 7 C UNL d 1 17.112 55.795 10.255 0.00 0.00 0.050 C
ENDROOT
BRANCH 5 8
ATOM 8 N UNL d 1 16.368 51.910 14.363 0.00 0.00 -0.323 N
ATOM 9 C UNL d 1 15.670 52.011 15.518 0.00 0.00 0.256 C
ATOM 10 O UNL d 1 15.071 53.027 15.856 0.00 0.00 -0.267 OA
ATOM 11 H UNL d 1 16.786 51.152 14.223 0.00 0.00 0.169 HD
BRANCH 9 12
ATOM 12 C UNL d 1 15.598 50.867 16.466 0.00 0.00 0.032 A
ATOM 13 C UNL d 1 14.372 50.532 17.024 0.00 0.00 0.017 A
ATOM 14 C UNL d 1 14.254 49.487 17.907 0.00 0.00 0.010 A
ATOM 15 C UNL d 1 15.361 48.744 18.254 0.00 0.00 -0.030 A
ATOM 16 C UNL d 1 16.584 49.060 17.706 0.00 0.00 0.010 A
ATOM 17 C UNL d 1 16.705 50.105 16.823 0.00 0.00 0.017 A
BRANCH 15 18
ATOM 18 C UNL d 1 15.236 47.580 19.227 0.00 0.00 0.311 C
BRANCH 18 19
ATOM 19 N UNL d 1 16.508 47.229 19.890 0.00 0.00 0.095 N
ATOM 20 C UNL d 1 16.786 48.158 21.004 0.00 0.00 0.300 C
ATOM 21 C UNL d 1 18.160 47.840 21.624 0.00 0.00 0.264 C
ATOM 22 N UNL d 1 18.191 46.405 22.084 0.00 0.00 -0.072 N
ATOM 23 C UNL d 1 19.494 46.043 22.744 0.00 0.00 0.269 C
ATOM 24 C UNL d 1 17.819 45.444 20.984 0.00 0.00 0.264 C
ATOM 25 H UNL d 1 17.546 46.326 22.724 0.00 0.00 0.279 HD
ATOM 26 C UNL d 1 16.457 45.838 20.379 0.00 0.00 0.300 C
ENDBRANCH 18 19
ENDBRANCH 15 18
ENDBRANCH 9 12
ENDBRANCH 5 8
BRANCH 1 27
ATOM 27 N UNL d 1 14.800 55.859 12.023 0.00 0.00 -0.188 N
ATOM 28 H UNL d 1 14.042 55.663 11.628 0.00 0.00 0.184 HD
BRANCH 27 29
ATOM 29 C UNL d 1 14.978 57.139 12.456 0.00 0.00 0.727 A
ATOM 30 N UNL d 1 16.174 57.396 13.022 0.00 0.00 -0.075 NA
ATOM 31 C UNL d 1 16.323 58.662 13.446 0.00 0.00 0.139 A
ATOM 32 C UNL d 1 15.339 59.600 13.310 0.00 0.00 0.053 A
ATOM 33 C UNL d 1 14.147 59.237 12.713 0.00 0.00 0.089 A
ATOM 34 N UNL d 1 13.943 57.983 12.273 0.00 0.00 -0.062 NA
BRANCH 33 35
ATOM 35 C UNL d 1 13.046 60.168 12.516 0.00 0.00 0.011 A
ATOM 36 C UNL d 1 13.014 61.460 13.003 0.00 0.00 0.017 A
ATOM 37 C UNL d 1 11.923 62.244 12.751 0.00 0.00 0.020 A
ATOM 38 C UNL d 1 10.882 61.730 12.018 0.00 0.00 0.116 A
ATOM 39 N UNL d 1 10.865 60.478 11.522 0.00 0.00 -0.272 NA
ATOM 40 C UNL d 1 11.954 59.731 11.788 0.00 0.00 0.130 A
ENDBRANCH 33 35
ENDBRANCH 27 29
ENDBRANCH 1 27
TORSDOF 7
ENDMDL
MODEL 2
REMARK VINA RESULT: -11.8 0.979 1.544
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and C_7
REMARK 2 A between atoms: C_11 and N_13
REMARK 3 A between atoms: N_13 and C_14
REMARK 4 A between atoms: C_18 and N_20
REMARK I between atoms: N_20 and C_21
REMARK 5 A between atoms: C_21 and C_22
REMARK 6 A between atoms: C_25 and C_28
REMARK 7 A between atoms: C_28 and N_29
ROOT
ATOM 1 C UNL d 1 15.638 54.488 12.803 0.00 0.00 0.057 A
ATOM 2 C UNL d 1 16.806 54.182 12.116 0.00 0.00 -0.035 A
ATOM 3 C UNL d 1 17.607 53.160 12.568 0.00 0.00 0.011 A
ATOM 4 C UNL d 1 17.258 52.444 13.690 0.00 0.00 0.030 A
ATOM 5 C UNL d 1 16.098 52.740 14.384 0.00 0.00 0.037 A
ATOM 6 C UNL d 1 15.293 53.765 13.926 0.00 0.00 0.060 A
ATOM 7 C UNL d 1 17.233 54.958 10.883 0.00 0.00 0.050 C
ENDROOT
BRANCH 5 8
ATOM 8 N UNL d 1 15.765 51.998 15.531 0.00 0.00 -0.323 N
ATOM 9 C UNL d 1 15.065 50.842 15.603 0.00 0.00 0.256 C
ATOM 10 O UNL d 1 14.587 50.281 14.622 0.00 0.00 -0.267 OA
ATOM 11 H UNL d 1 16.043 52.336 16.290 0.00 0.00 0.169 HD
BRANCH 9 12
ATOM 12 C UNL d 1 14.826 50.179 16.913 0.00 0.00 0.032 A
ATOM 13 C UNL d 1 15.824 49.382 17.456 0.00 0.00 0.017 A
ATOM 14 C UNL d 1 15.651 48.746 18.661 0.00 0.00 0.010 A
ATOM 15 C UNL d 1 14.473 48.893 19.358 0.00 0.00 -0.030 A
ATOM 16 C UNL d 1 13.473 49.683 18.836 0.00 0.00 0.010 A
ATOM 17 C UNL d 1 13.644 50.320 17.631 0.00 0.00 0.017 A
BRANCH 15 18
ATOM 18 C UNL d 1 14.276 48.195 20.697 0.00 0.00 0.311 C
BRANCH 18 19
ATOM 19 N UNL d 1 15.461 47.437 21.147 0.00 0.00 0.095 N
ATOM 20 C UNL d 1 15.651 46.232 20.314 0.00 0.00 0.300 C
ATOM 21 C UNL d 1 16.831 45.401 20.855 0.00 0.00 0.264 C
ATOM 22 N UNL d 1 18.077 46.249 20.889 0.00 0.00 -0.072 N
ATOM 23 C UNL d 1 19.280 45.480 21.364 0.00 0.00 0.269 C
ATOM 24 C UNL d 1 17.876 47.530 21.656 0.00 0.00 0.264 C
ATOM 25 H UNL d 1 18.248 46.490 20.026 0.00 0.00 0.279 HD
ATOM 26 C UNL d 1 16.660 48.294 21.096 0.00 0.00 0.300 C
ENDBRANCH 18 19
ENDBRANCH 15 18
ENDBRANCH 9 12
ENDBRANCH 5 8
BRANCH 1 27
ATOM 27 N UNL d 1 14.795 55.540 12.362 0.00 0.00 -0.188 N
ATOM 28 H UNL d 1 14.092 55.337 11.877 0.00 0.00 0.184 HD
BRANCH 27 29
ATOM 29 C UNL d 1 15.006 56.855 12.653 0.00 0.00 0.727 A
ATOM 30 N UNL d 1 16.242 57.155 13.099 0.00 0.00 -0.075 NA
ATOM 31 C UNL d 1 16.424 58.455 13.385 0.00 0.00 0.139 A
ATOM 32 C UNL d 1 15.434 59.384 13.233 0.00 0.00 0.053 A
ATOM 33 C UNL d 1 14.199 58.975 12.766 0.00 0.00 0.089 A
ATOM 34 N UNL d 1 13.961 57.685 12.467 0.00 0.00 -0.062 NA
BRANCH 33 35
ATOM 35 C UNL d 1 13.088 59.891 12.563 0.00 0.00 0.011 A
ATOM 36 C UNL d 1 12.965 61.124 13.173 0.00 0.00 0.017 A
ATOM 37 C UNL d 1 11.874 61.901 12.902 0.00 0.00 0.020 A
ATOM 38 C UNL d 1 10.922 61.438 12.026 0.00 0.00 0.116 A
ATOM 39 N UNL d 1 10.995 60.245 11.407 0.00 0.00 -0.272 NA
ATOM 40 C UNL d 1 12.082 59.504 11.695 0.00 0.00 0.130 A
ENDBRANCH 33 35
ENDBRANCH 27 29
ENDBRANCH 1 27
TORSDOF 7
ENDMDL
MODEL 3
REMARK VINA RESULT: -11.2 2.538 12.361
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and C_7
REMARK 2 A between atoms: C_11 and N_13
REMARK 3 A between atoms: N_13 and C_14
REMARK 4 A between atoms: C_18 and N_20
REMARK I between atoms: N_20 and C_21
REMARK 5 A between atoms: C_21 and C_22
REMARK 6 A between atoms: C_25 and C_28
REMARK 7 A between atoms: C_28 and N_29
ROOT
ATOM 1 C UNL d 1 15.382 48.061 18.511 0.00 0.00 0.057 A
ATOM 2 C UNL d 1 14.170 47.936 19.177 0.00 0.00 -0.035 A
ATOM 3 C UNL d 1 13.163 48.837 18.923 0.00 0.00 0.011 A
ATOM 4 C UNL d 1 13.351 49.855 18.017 0.00 0.00 0.030 A
ATOM 5 C UNL d 1 14.554 49.991 17.347 0.00 0.00 0.037 A
ATOM 6 C UNL d 1 15.563 49.083 17.602 0.00 0.00 0.060 A
ATOM 7 C UNL d 1 13.929 46.835 20.196 0.00 0.00 0.050 C
ENDROOT
BRANCH 5 8
ATOM 8 N UNL d 1 14.724 51.042 16.429 0.00 0.00 -0.323 N
ATOM 9 C UNL d 1 15.869 51.462 15.842 0.00 0.00 0.256 C
ATOM 10 O UNL d 1 16.966 50.963 16.072 0.00 0.00 -0.267 OA
ATOM 11 H UNL d 1 13.993 51.481 16.221 0.00 0.00 0.169 HD
BRANCH 9 12
ATOM 12 C UNL d 1 15.857 52.587 14.869 0.00 0.00 0.032 A
ATOM 13 C UNL d 1 14.864 53.552 14.968 0.00 0.00 0.017 A
ATOM 14 C UNL d 1 14.808 54.608 14.092 0.00 0.00 0.010 A
ATOM 15 C UNL d 1 15.747 54.730 13.093 0.00 0.00 -0.030 A
ATOM 16 C UNL d 1 16.742 53.783 12.982 0.00 0.00 0.010 A
ATOM 17 C UNL d 1 16.800 52.726 13.857 0.00 0.00 0.017 A
BRANCH 15 18
ATOM 18 C UNL d 1 15.695 55.901 12.121 0.00 0.00 0.311 C
BRANCH 18 19
ATOM 19 N UNL d 1 14.937 57.059 12.636 0.00 0.00 0.095 N
ATOM 20 C UNL d 1 15.815 58.241 12.757 0.00 0.00 0.300 C
ATOM 21 C UNL d 1 15.036 59.412 13.386 0.00 0.00 0.264 C
ATOM 22 N UNL d 1 13.816 59.716 12.555 0.00 0.00 -0.072 N
ATOM 23 C UNL d 1 13.036 60.886 13.090 0.00 0.00 0.269 C
ATOM 24 C UNL d 1 12.953 58.501 12.340 0.00 0.00 0.264 C
ATOM 25 H UNL d 1 14.121 59.964 11.731 0.00 0.00 0.279 HD
ATOM 26 C UNL d 1 13.796 57.353 11.749 0.00 0.00 0.300 C
ENDBRANCH 18 19
ENDBRANCH 15 18
ENDBRANCH 9 12
ENDBRANCH 5 8
BRANCH 1 27
ATOM 27 N UNL d 1 16.440 47.148 18.756 0.00 0.00 -0.188 N
ATOM 28 H UNL d 1 16.428 46.373 18.344 0.00 0.00 0.184 HD
BRANCH 27 29
ATOM 29 C UNL d 1 17.484 47.405 19.593 0.00 0.00 0.727 A
ATOM 30 N UNL d 1 17.196 47.355 20.908 0.00 0.00 -0.075 NA
ATOM 31 C UNL d 1 18.239 47.618 21.712 0.00 0.00 0.139 A
ATOM 32 C UNL d 1 19.482 47.910 21.227 0.00 0.00 0.053 A
ATOM 33 C UNL d 1 19.678 47.934 19.859 0.00 0.00 0.089 A
ATOM 34 N UNL d 1 18.667 47.681 19.007 0.00 0.00 -0.062 NA
BRANCH 33 35
ATOM 35 C UNL d 1 20.966 48.225 19.249 0.00 0.00 0.011 A
ATOM 36 C UNL d 1 21.896 47.271 18.887 0.00 0.00 0.017 A
ATOM 37 C UNL d 1 23.075 47.666 18.318 0.00 0.00 0.020 A
ATOM 38 C UNL d 1 23.308 49.005 18.118 0.00 0.00 0.116 A
ATOM 39 N UNL d 1 22.435 49.972 18.454 0.00 0.00 -0.272 NA
ATOM 40 C UNL d 1 21.284 49.551 19.012 0.00 0.00 0.130 A
ENDBRANCH 33 35
ENDBRANCH 27 29
ENDBRANCH 1 27
TORSDOF 7
ENDMDL
MODEL 4
REMARK VINA RESULT: -11.1 3.552 12.062
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_3 and C_7
REMARK 2 A between atoms: C_11 and N_13
REMARK 3 A between atoms: N_13 and C_14
REMARK 4 A between atoms: C_18 and N_20
REMARK I between atoms: N_20 and C_21
REMARK 5 A between atoms: C_21 and C_22
REMARK 6 A between atoms: C_25 and C_28
REMARK 7 A between atoms: C_28 and N_29
ROOT
ATOM 1 C UNL d 1 17.774 48.004 19.176 0.00 0.00 0.057 A
ATOM 2 C UNL d 1 16.659 47.191 19.331 0.00 0.00 -0.035 A
ATOM 3 C UNL d 1 15.543 47.420 18.561 0.00 0.00 0.011 A
ATOM 4 C UNL d 1 15.527 48.445 17.645 0.00 0.00 0.030 A
ATOM 5 C UNL d 1 16.630 49.264 17.480 0.00 0.00 0.037 A
ATOM 6 C UNL d 1 17.752 49.030 18.253 0.00 0.00 0.060 A
ATOM 7 C UNL d 1 16.633 46.059 20.343 0.00 0.00 0.050 C
ENDROOT
BRANCH 5 8
ATOM 8 N UNL d 1 16.588 50.308 16.540 0.00 0.00 -0.323 N
ATOM 9 C UNL d 1 15.563 51.151 16.274 0.00 0.00 0.256 C
ATOM 10 O UNL d 1 14.473 51.086 16.836 0.00 0.00 -0.267 OA
ATOM 11 H UNL d 1 17.317 50.417 16.067 0.00 0.00 0.169 HD
BRANCH 9 12
ATOM 12 C UNL d 1 15.704 52.222 15.252 0.00 0.00 0.032 A
ATOM 13 C UNL d 1 14.877 53.334 15.324 0.00 0.00 0.017 A
ATOM 14 C UNL d 1 14.967 54.349 14.403 0.00 0.00 0.010 A
ATOM 15 C UNL d 1 15.891 54.280 13.384 0.00 0.00 -0.030 A
ATOM 16 C UNL d 1 16.723 53.185 13.300 0.00 0.00 0.010 A
ATOM 17 C UNL d 1 16.635 52.169 14.220 0.00 0.00 0.017 A
BRANCH 15 18
ATOM 18 C UNL d 1 16.000 55.404 12.363 0.00 0.00 0.311 C
BRANCH 18 19
ATOM 19 N UNL d 1 15.345 56.656 12.792 0.00 0.00 0.095 N
ATOM 20 C UNL d 1 16.291 57.788 12.716 0.00 0.00 0.300 C
ATOM 21 C UNL d 1 15.625 59.067 13.259 0.00 0.00 0.264 C
ATOM 22 N UNL d 1 14.363 59.351 12.485 0.00 0.00 -0.072 N
ATOM 23 C UNL d 1 13.688 60.618 12.935 0.00 0.00 0.269 C
ATOM 24 C UNL d 1 13.423 58.173 12.472 0.00 0.00 0.264 C
ATOM 25 H UNL d 1 14.617 59.487 11.619 0.00 0.00 0.279 HD
ATOM 26 C UNL d 1 14.158 56.919 11.959 0.00 0.00 0.300 C
ENDBRANCH 18 19
ENDBRANCH 15 18
ENDBRANCH 9 12
ENDBRANCH 5 8
BRANCH 1 27
ATOM 27 N UNL d 1 18.938 47.794 19.959 0.00 0.00 -0.188 N
ATOM 28 H UNL d 1 18.849 47.718 20.828 0.00 0.00 0.184 HD
BRANCH 27 29
ATOM 29 C UNL d 1 20.194 47.698 19.439 0.00 0.00 0.727 A
ATOM 30 N UNL d 1 20.655 46.443 19.272 0.00 0.00 -0.075 NA
ATOM 31 C UNL d 1 21.897 46.374 18.765 0.00 0.00 0.139 A
ATOM 32 C UNL d 1 22.622 47.488 18.450 0.00 0.00 0.053 A
ATOM 33 C UNL d 1 22.059 48.733 18.656 0.00 0.00 0.089 A
ATOM 34 N UNL d 1 20.820 48.861 19.164 0.00 0.00 -0.062 NA
BRANCH 33 35
ATOM 35 C UNL d 1 22.749 49.975 18.343 0.00 0.00 0.011 A
ATOM 36 C UNL d 1 23.896 50.064 17.578 0.00 0.00 0.017 A
ATOM 37 C UNL d 1 24.455 51.290 17.349 0.00 0.00 0.020 A
ATOM 38 C UNL d 1 23.862 52.408 17.883 0.00 0.00 0.116 A
ATOM 39 N UNL d 1 22.745 52.374 18.634 0.00 0.00 -0.272 NA
ATOM 40 C UNL d 1 22.220 51.151 18.842 0.00 0.00 0.130 A
ENDBRANCH 33 35
ENDBRANCH 27 29
ENDBRANCH 1 27
TORSDOF 7
ENDMDL