MODEL 1

REMARK VINA RESULT: -12.4 0.000 0.000

REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C5_5 and C7_7
REMARK 2 A between atoms: C9_9 and N13_13
REMARK 3 A between atoms: N13_13 and C14_14
REMARK 4 A between atoms: C16_16 and N21_21
REMARK I between atoms: N21_21 and C22_22
REMARK 5 A between atoms: C22_22 and C23_23
REMARK 6 A between atoms: C27_26 and C46_30
REMARK 7 A between atoms: C46_30 and N48_31
ROOT
HETATM 1 C1 STI 202 15.249 100.227 50.337 1.00 0.00 -0.001 A
HETATM 2 C2 STI 202 16.335 101.119 50.045 1.00 0.00 0.095 A
HETATM 3 N3 STI 202 17.047 101.724 51.085 1.00 0.00 -0.243 NA
HETATM 4 C4 STI 202 16.754 101.504 52.427 1.00 0.00 0.097 A
HETATM 5 C5 STI 202 15.669 100.614 52.797 1.00 0.00 0.020 A
HETATM 6 C6 STI 202 14.917 99.977 51.722 1.00 0.00 0.057 A
ENDROOT
BRANCH 5 7
HETATM 7 C7 STI 202 15.366 100.393 54.250 1.00 0.00 0.099 A
HETATM 8 N8 STI 202 14.051 100.144 54.588 1.00 0.00 -0.061 NA
HETATM 9 C9 STI 202 13.664 99.926 55.876 1.00 0.00 0.728 A
HETATM 10 N10 STI 202 14.607 99.950 56.891 1.00 0.00 -0.059 NA
HETATM 11 C11 STI 202 15.942 100.194 56.615 1.00 0.00 0.120 A
HETATM 12 C12 STI 202 16.370 100.424 55.282 1.00 0.00 0.041 A
BRANCH 9 13
HETATM 13 N13 STI 202 12.310 99.678 56.118 1.00 0.00 -0.190 N
HETATM 14 H STI 202 11.665 99.449 55.281 1.00 0.00 0.184 HD
BRANCH 13 15
HETATM 15 C14 STI 202 11.755 99.716 57.409 1.00 0.00 0.052 A
HETATM 16 C15 STI 202 11.864 98.556 58.237 1.00 0.00 0.087 A
HETATM 17 C16 STI 202 11.310 98.542 59.592 1.00 0.00 0.042 A
HETATM 18 C17 STI 202 10.657 99.713 60.067 1.00 0.00 0.013 A
HETATM 19 C18 STI 202 10.541 100.889 59.243 1.00 0.00 -0.002 A
HETATM 20 C19 STI 202 11.081 100.918 57.911 1.00 0.00 -0.009 A
HETATM 21 C20 STI 202 10.923 102.220 57.091 1.00 0.00 0.032 C
BRANCH 17 22
HETATM 22 N21 STI 202 11.385 97.413 60.488 1.00 0.00 -0.325 N
HETATM 23 C22 STI 202 12.430 96.530 60.677 1.00 0.00 0.253 C
HETATM 24 O29 STI 202 13.394 96.433 59.941 1.00 0.00 -0.268 OA
HETATM 25 H STI 202 10.505 97.235 61.093 1.00 0.00 0.169 HD
BRANCH 23 26
HETATM 26 C23 STI 202 12.397 95.605 61.848 1.00 0.00 0.034 A
HETATM 27 C25 STI 202 13.592 94.866 62.257 1.00 0.00 0.036 A
HETATM 28 C26 STI 202 13.527 93.965 63.378 1.00 0.00 0.029 A
HETATM 29 C27 STI 202 12.273 93.800 64.093 1.00 0.00 -0.011 A
HETATM 30 C28 STI 202 11.106 94.547 63.672 1.00 0.00 -0.007 A
HETATM 31 C29 STI 202 11.160 95.432 62.574 1.00 0.00 -0.000 A
BRANCH 29 32
HETATM 32 C46 STI 202 12.120 92.845 65.281 1.00 0.00 0.273 C
BRANCH 32 33
HETATM 33 N48 STI 202 10.938 91.932 65.293 1.00 0.00 0.145 N
HETATM 34 C49 STI 202 11.025 90.915 66.425 1.00 0.00 0.286 C
HETATM 35 C50 STI 202 9.780 89.975 66.442 1.00 0.00 0.286 C
HETATM 36 N51 STI 202 9.661 89.275 65.096 1.00 0.00 0.143 N
HETATM 37 C52 STI 202 9.565 90.283 63.962 1.00 0.00 0.286 C
HETATM 38 C54 STI 202 8.525 88.338 65.135 1.00 0.00 0.285 C
HETATM 39 C53 STI 202 10.793 91.231 63.972 1.00 0.00 0.286 C
ENDBRANCH 32 33
ENDBRANCH 29 32
ENDBRANCH 23 26
ENDBRANCH 17 22
ENDBRANCH 13 15
ENDBRANCH 9 13
ENDBRANCH 5 7
TORSDOF 7
ENDMDL
MODEL 2
REMARK VINA RESULT: -10.8 3.345 12.363
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C5_5 and C7_7
REMARK 2 A between atoms: C9_9 and N13_13
REMARK 3 A between atoms: N13_13 and C14_14
REMARK 4 A between atoms: C16_16 and N21_21
REMARK I between atoms: N21_21 and C22_22
REMARK 5 A between atoms: C22_22 and C23_23
REMARK 6 A between atoms: C27_26 and C46_30
REMARK 7 A between atoms: C46_30 and N48_31
ROOT
HETATM 1 C1 STI 202 7.672 87.518 59.855 1.00 0.00 -0.001 A
HETATM 2 C2 STI 202 6.933 87.401 58.630 1.00 0.00 0.095 A
HETATM 3 N3 STI 202 6.094 88.438 58.212 1.00 0.00 -0.243 NA
HETATM 4 C4 STI 202 5.931 89.614 58.938 1.00 0.00 0.097 A
HETATM 5 C5 STI 202 6.646 89.802 60.186 1.00 0.00 0.020 A
HETATM 6 C6 STI 202 7.524 88.727 60.635 1.00 0.00 0.057 A
ENDROOT
BRANCH 5 7
HETATM 7 C7 STI 202 6.452 91.076 60.956 1.00 0.00 0.099 A
HETATM 8 N8 STI 202 7.242 91.263 62.073 1.00 0.00 -0.061 NA
HETATM 9 C9 STI 202 7.152 92.383 62.842 1.00 0.00 0.728 A
HETATM 10 N10 STI 202 6.246 93.377 62.508 1.00 0.00 -0.059 NA
HETATM 11 C11 STI 202 5.427 93.248 61.399 1.00 0.00 0.120 A
HETATM 12 C12 STI 202 5.501 92.091 60.581 1.00 0.00 0.041 A
BRANCH 9 13
HETATM 13 N13 STI 202 7.996 92.483 63.951 1.00 0.00 -0.190 N
HETATM 14 H STI 202 7.636 92.142 64.912 1.00 0.00 0.184 HD
BRANCH 13 15
HETATM 15 C14 STI 202 9.296 93.012 63.866 1.00 0.00 0.052 A
HETATM 16 C15 STI 202 9.535 94.105 62.977 1.00 0.00 0.087 A
HETATM 17 C16 STI 202 10.867 94.700 62.854 1.00 0.00 0.042 A
HETATM 18 C17 STI 202 11.922 94.162 63.641 1.00 0.00 0.013 A
HETATM 19 C18 STI 202 11.694 93.061 64.543 1.00 0.00 -0.002 A
HETATM 20 C19 STI 202 10.392 92.468 64.675 1.00 0.00 -0.009 A
HETATM 21 C20 STI 202 10.226 91.294 65.669 1.00 0.00 0.032 C
BRANCH 17 22
HETATM 22 N21 STI 202 11.185 95.806 61.983 1.00 0.00 -0.325 N
HETATM 23 C22 STI 202 12.345 96.035 61.268 1.00 0.00 0.253 C
HETATM 24 O29 STI 202 13.390 95.435 61.437 1.00 0.00 -0.268 OA
HETATM 25 H STI 202 10.412 96.556 61.875 1.00 0.00 0.169 HD
BRANCH 23 26
HETATM 26 C23 STI 202 12.354 97.097 60.220 1.00 0.00 0.034 A
HETATM 27 C25 STI 202 11.273 98.079 60.134 1.00 0.00 0.036 A
HETATM 28 C26 STI 202 11.296 99.082 59.101 1.00 0.00 0.029 A
HETATM 29 C27 STI 202 12.398 99.107 58.153 1.00 0.00 -0.011 A
HETATM 30 C28 STI 202 13.459 98.128 58.263 1.00 0.00 -0.007 A
HETATM 31 C29 STI 202 13.443 97.142 59.272 1.00 0.00 -0.000 A
BRANCH 29 32
HETATM 32 C46 STI 202 12.482 100.129 57.014 1.00 0.00 0.273 C
BRANCH 32 33
HETATM 33 N48 STI 202 13.171 99.713 55.756 1.00 0.00 0.145 N
HETATM 34 C49 STI 202 14.541 100.371 55.624 1.00 0.00 0.286 C
HETATM 35 C50 STI 202 15.262 99.921 54.316 1.00 0.00 0.286 C
HETATM 36 N51 STI 202 14.386 100.254 53.118 1.00 0.00 0.143 N
HETATM 37 C52 STI 202 13.021 99.596 53.239 1.00 0.00 0.286 C
HETATM 38 C54 STI 202 15.096 99.890 51.880 1.00 0.00 0.285 C
HETATM 39 C53 STI 202 12.324 100.026 54.557 1.00 0.00 0.286 C
ENDBRANCH 32 33
ENDBRANCH 29 32
ENDBRANCH 23 26
ENDBRANCH 17 22
ENDBRANCH 13 15
ENDBRANCH 9 13
ENDBRANCH 5 7
TORSDOF 7
ENDMDL
MODEL 3
REMARK VINA RESULT: -10.7 2.524 12.452
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C5_5 and C7_7
REMARK 2 A between atoms: C9_9 and N13_13
REMARK 3 A between atoms: N13_13 and C14_14
REMARK 4 A between atoms: C16_16 and N21_21
REMARK I between atoms: N21_21 and C22_22
REMARK 5 A between atoms: C22_22 and C23_23
REMARK 6 A between atoms: C27_26 and C46_30
REMARK 7 A between atoms: C46_30 and N48_31
ROOT
HETATM 1 C1 STI 202 4.817 93.505 63.023 1.00 0.00 -0.001 A
HETATM 2 C2 STI 202 5.116 93.890 61.673 1.00 0.00 0.095 A
HETATM 3 N3 STI 202 6.377 93.628 61.129 1.00 0.00 -0.243 NA
HETATM 4 C4 STI 202 7.389 92.995 61.845 1.00 0.00 0.097 A
HETATM 5 C5 STI 202 7.158 92.578 63.215 1.00 0.00 0.020 A
HETATM 6 C6 STI 202 5.848 92.847 63.795 1.00 0.00 0.057 A
ENDROOT
BRANCH 5 7
HETATM 7 C7 STI 202 8.265 91.901 63.970 1.00 0.00 0.099 A
HETATM 8 N8 STI 202 9.347 92.679 64.331 1.00 0.00 -0.061 NA
HETATM 9 C9 STI 202 10.405 92.170 65.022 1.00 0.00 0.728 A
HETATM 10 N10 STI 202 10.411 90.832 65.383 1.00 0.00 -0.059 NA
HETATM 11 C11 STI 202 9.355 90.001 65.050 1.00 0.00 0.120 A
HETATM 12 C12 STI 202 8.242 90.507 64.331 1.00 0.00 0.041 A
BRANCH 9 13
HETATM 13 N13 STI 202 11.452 93.037 65.346 1.00 0.00 -0.190 N
HETATM 14 H STI 202 11.450 93.516 66.316 1.00 0.00 0.184 HD
BRANCH 13 15
HETATM 15 C14 STI 202 12.508 93.310 64.460 1.00 0.00 0.052 A
HETATM 16 C15 STI 202 12.290 94.245 63.400 1.00 0.00 0.087 A
HETATM 17 C16 STI 202 13.357 94.573 62.453 1.00 0.00 0.042 A
HETATM 18 C17 STI 202 14.619 93.937 62.610 1.00 0.00 0.013 A
HETATM 19 C18 STI 202 14.853 92.995 63.675 1.00 0.00 -0.002 A
HETATM 20 C19 STI 202 13.815 92.664 64.613 1.00 0.00 -0.009 A
HETATM 21 C20 STI 202 14.146 91.647 65.732 1.00 0.00 0.032 C
BRANCH 17 22
HETATM 22 N21 STI 202 13.214 95.508 61.362 1.00 0.00 -0.325 N
HETATM 23 C22 STI 202 12.175 96.381 61.105 1.00 0.00 0.253 C
HETATM 24 O29 STI 202 11.089 96.341 61.651 1.00 0.00 -0.268 OA
HETATM 25 H STI 202 14.031 95.529 60.652 1.00 0.00 0.169 HD
BRANCH 23 26
HETATM 26 C23 STI 202 12.360 97.448 60.078 1.00 0.00 0.034 A
HETATM 27 C25 STI 202 11.429 98.573 59.986 1.00 0.00 0.036 A
HETATM 28 C26 STI 202 11.619 99.579 58.973 1.00 0.00 0.029 A
HETATM 29 C27 STI 202 12.738 99.465 58.053 1.00 0.00 -0.011 A
HETATM 30 C28 STI 202 13.649 98.346 58.168 1.00 0.00 -0.007 A
HETATM 31 C29 STI 202 13.469 97.355 59.157 1.00 0.00 -0.000 A
BRANCH 29 32
HETATM 32 C46 STI 202 12.994 100.483 56.937 1.00 0.00 0.273 C
BRANCH 32 33
HETATM 33 N48 STI 202 13.636 99.992 55.681 1.00 0.00 0.145 N
HETATM 34 C49 STI 202 14.965 100.693 55.419 1.00 0.00 0.286 C
HETATM 35 C50 STI 202 15.638 100.165 54.115 1.00 0.00 0.286 C
HETATM 36 N51 STI 202 14.686 100.359 52.944 1.00 0.00 0.143 N
HETATM 37 C52 STI 202 13.361 99.656 53.194 1.00 0.00 0.286 C
HETATM 38 C54 STI 202 15.348 99.922 51.703 1.00 0.00 0.285 C
HETATM 39 C53 STI 202 12.715 100.167 54.508 1.00 0.00 0.286 C
ENDBRANCH 32 33
ENDBRANCH 29 32
ENDBRANCH 23 26
ENDBRANCH 17 22
ENDBRANCH 13 15
ENDBRANCH 9 13
ENDBRANCH 5 7
TORSDOF 7
ENDMDL
MODEL 4
REMARK VINA RESULT: -10.4 3.318 13.755
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C5_5 and C7_7
REMARK 2 A between atoms: C9_9 and N13_13
REMARK 3 A between atoms: N13_13 and C14_14
REMARK 4 A between atoms: C16_16 and N21_21
REMARK I between atoms: N21_21 and C22_22
REMARK 5 A between atoms: C22_22 and C23_23
REMARK 6 A between atoms: C27_26 and C46_30
REMARK 7 A between atoms: C46_30 and N48_31
ROOT
HETATM 1 C1 STI 202 2.589 90.951 67.309 1.00 0.00 -0.001 A
HETATM 2 C2 STI 202 3.247 89.750 67.737 1.00 0.00 0.095 A
HETATM 3 N3 STI 202 4.428 89.334 67.116 1.00 0.00 -0.243 NA
HETATM 4 C4 STI 202 5.020 90.041 66.073 1.00 0.00 0.097 A
HETATM 5 C5 STI 202 4.410 91.265 65.587 1.00 0.00 0.020 A
HETATM 6 C6 STI 202 3.177 91.709 66.226 1.00 0.00 0.057 A
ENDROOT
BRANCH 5 7
HETATM 7 C7 STI 202 5.062 92.009 64.459 1.00 0.00 0.099 A
HETATM 8 N8 STI 202 6.397 91.747 64.221 1.00 0.00 -0.061 NA
HETATM 9 C9 STI 202 7.086 92.363 63.220 1.00 0.00 0.728 A
HETATM 10 N10 STI 202 6.445 93.281 62.406 1.00 0.00 -0.059 NA
HETATM 11 C11 STI 202 5.107 93.586 62.594 1.00 0.00 0.120 A
HETATM 12 C12 STI 202 4.366 92.959 63.629 1.00 0.00 0.041 A
BRANCH 9 13
HETATM 13 N13 STI 202 8.434 92.029 63.054 1.00 0.00 -0.190 N
HETATM 14 H STI 202 8.683 91.055 62.657 1.00 0.00 0.184 HD
BRANCH 13 15
HETATM 15 C14 STI 202 9.477 92.912 63.385 1.00 0.00 0.052 A
HETATM 16 C15 STI 202 9.790 93.972 62.479 1.00 0.00 0.087 A
HETATM 17 C16 STI 202 10.862 94.925 62.777 1.00 0.00 0.042 A
HETATM 18 C17 STI 202 11.586 94.770 63.990 1.00 0.00 0.013 A
HETATM 19 C18 STI 202 11.279 93.706 64.913 1.00 0.00 -0.002 A
HETATM 20 C19 STI 202 10.229 92.764 64.635 1.00 0.00 -0.009 A
HETATM 21 C20 STI 202 9.955 91.654 65.677 1.00 0.00 0.032 C
BRANCH 17 22
HETATM 22 N21 STI 202 11.234 96.023 61.916 1.00 0.00 -0.325 N
HETATM 23 C22 STI 202 12.393 96.189 61.183 1.00 0.00 0.253 C
HETATM 24 O29 STI 202 13.400 95.522 61.324 1.00 0.00 -0.268 OA
HETATM 25 H STI 202 10.508 96.822 61.833 1.00 0.00 0.169 HD
BRANCH 23 26
HETATM 26 C23 STI 202 12.451 97.265 60.150 1.00 0.00 0.034 A
HETATM 27 C25 STI 202 11.481 98.360 60.150 1.00 0.00 0.036 A
HETATM 28 C26 STI 202 11.548 99.375 59.130 1.00 0.00 0.029 A
HETATM 29 C27 STI 202 12.581 99.300 58.112 1.00 0.00 -0.011 A
HETATM 30 C28 STI 202 13.532 98.209 58.137 1.00 0.00 -0.007 A
HETATM 31 C29 STI 202 13.474 97.210 59.132 1.00 0.00 -0.000 A
BRANCH 29 32
HETATM 32 C46 STI 202 12.703 100.329 56.983 1.00 0.00 0.273 C
BRANCH 32 33
HETATM 33 N48 STI 202 13.501 99.949 55.779 1.00 0.00 0.145 N
HETATM 34 C49 STI 202 14.862 100.637 55.768 1.00 0.00 0.286 C
HETATM 35 C50 STI 202 15.696 100.226 54.516 1.00 0.00 0.286 C
HETATM 36 N51 STI 202 14.912 100.561 53.256 1.00 0.00 0.143 N
HETATM 37 C52 STI 202 13.556 99.872 53.256 1.00 0.00 0.286 C
HETATM 38 C54 STI 202 15.728 100.234 52.074 1.00 0.00 0.285 C
HETATM 39 C53 STI 202 12.746 100.266 54.519 1.00 0.00 0.286 C
ENDBRANCH 32 33
ENDBRANCH 29 32
ENDBRANCH 23 26
ENDBRANCH 17 22
ENDBRANCH 13 15
ENDBRANCH 9 13
ENDBRANCH 5 7
TORSDOF 7
ENDMDL
MODEL 5
REMARK VINA RESULT: -10.2 1.982 14.021
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C5_5 and C7_7
REMARK 2 A between atoms: C9_9 and N13_13
REMARK 3 A between atoms: N13_13 and C14_14
REMARK 4 A between atoms: C16_16 and N21_21
REMARK I between atoms: N21_21 and C22_22
REMARK 5 A between atoms: C22_22 and C23_23
REMARK 6 A between atoms: C27_26 and C46_30
REMARK 7 A between atoms: C46_30 and N48_31
ROOT
HETATM 1 C1 STI 202 8.679 89.846 70.362 1.00 0.00 -0.001 A
HETATM 2 C2 STI 202 8.594 88.418 70.480 1.00 0.00 0.095 A
HETATM 3 N3 STI 202 8.839 87.604 69.370 1.00 0.00 -0.243 NA
HETATM 4 C4 STI 202 9.173 88.116 68.120 1.00 0.00 0.097 A
HETATM 5 C5 STI 202 9.278 89.550 67.927 1.00 0.00 0.020 A
HETATM 6 C6 STI 202 9.022 90.411 69.076 1.00 0.00 0.057 A
ENDROOT
BRANCH 5 7
HETATM 7 C7 STI 202 9.635 90.082 66.569 1.00 0.00 0.099 A
HETATM 8 N8 STI 202 10.371 91.249 66.524 1.00 0.00 -0.061 NA
HETATM 9 C9 STI 202 10.753 91.817 65.347 1.00 0.00 0.728 A
HETATM 10 N10 STI 202 10.402 91.219 64.147 1.00 0.00 -0.059 NA
HETATM 11 C11 STI 202 9.665 90.047 64.127 1.00 0.00 0.120 A
HETATM 12 C12 STI 202 9.255 89.435 65.340 1.00 0.00 0.041 A
BRANCH 9 13
HETATM 13 N13 STI 202 11.499 92.998 65.403 1.00 0.00 -0.190 N
HETATM 14 H STI 202 11.253 93.733 66.157 1.00 0.00 0.184 HD
BRANCH 13 15
HETATM 15 C14 STI 202 12.556 93.266 64.516 1.00 0.00 0.052 A
HETATM 16 C15 STI 202 12.343 94.202 63.458 1.00 0.00 0.087 A
HETATM 17 C16 STI 202 13.411 94.526 62.510 1.00 0.00 0.042 A
HETATM 18 C17 STI 202 14.670 93.883 62.666 1.00 0.00 0.013 A
HETATM 19 C18 STI 202 14.899 92.939 63.730 1.00 0.00 -0.002 A
HETATM 20 C19 STI 202 13.860 92.613 64.669 1.00 0.00 -0.009 A
HETATM 21 C20 STI 202 14.185 91.594 65.787 1.00 0.00 0.032 C
BRANCH 17 22
HETATM 22 N21 STI 202 13.273 95.463 61.420 1.00 0.00 -0.325 N
HETATM 23 C22 STI 202 12.201 96.278 61.114 1.00 0.00 0.253 C
HETATM 24 O29 STI 202 11.092 96.172 61.602 1.00 0.00 -0.268 OA
HETATM 25 H STI 202 14.124 95.536 60.754 1.00 0.00 0.169 HD
BRANCH 23 26
HETATM 26 C23 STI 202 12.380 97.364 60.106 1.00 0.00 0.034 A
HETATM 27 C25 STI 202 11.449 98.492 60.043 1.00 0.00 0.036 A
HETATM 28 C26 STI 202 11.633 99.516 59.048 1.00 0.00 0.029 A
HETATM 29 C27 STI 202 12.743 99.419 58.116 1.00 0.00 -0.011 A
HETATM 30 C28 STI 202 13.653 98.296 58.203 1.00 0.00 -0.007 A
HETATM 31 C29 STI 202 13.480 97.287 59.174 1.00 0.00 -0.000 A
BRANCH 29 32
HETATM 32 C46 STI 202 12.991 100.457 57.017 1.00 0.00 0.273 C
BRANCH 32 33
HETATM 33 N48 STI 202 13.599 99.984 55.737 1.00 0.00 0.145 N
HETATM 34 C49 STI 202 14.963 100.621 55.495 1.00 0.00 0.286 C
HETATM 35 C50 STI 202 15.599 100.111 54.165 1.00 0.00 0.286 C
HETATM 36 N51 STI 202 14.653 100.406 53.010 1.00 0.00 0.143 N
HETATM 37 C52 STI 202 13.293 99.768 53.241 1.00 0.00 0.286 C
HETATM 38 C54 STI 202 15.283 99.985 51.747 1.00 0.00 0.285 C
HETATM 39 C53 STI 202 12.682 100.258 54.580 1.00 0.00 0.286 C
ENDBRANCH 32 33
ENDBRANCH 29 32
ENDBRANCH 23 26
ENDBRANCH 17 22
ENDBRANCH 13 15
ENDBRANCH 9 13
ENDBRANCH 5 7
TORSDOF 7
ENDMDL
MODEL 6
REMARK VINA RESULT: -10.1 2.132 13.320
REMARK 7 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C5_5 and C7_7
REMARK 2 A between atoms: C9_9 and N13_13
REMARK 3 A between atoms: N13_13 and C14_14
REMARK 4 A between atoms: C16_16 and N21_21
REMARK I between atoms: N21_21 and C22_22
REMARK 5 A between atoms: C22_22 and C23_23
REMARK 6 A between atoms: C27_26 and C46_30
REMARK 7 A between atoms: C46_30 and N48_31
ROOT
HETATM 1 C1 STI 202 10.699 92.953 65.159 1.00 0.00 -0.001 A
HETATM 2 C2 STI 202 9.441 92.500 64.639 1.00 0.00 0.095 A
HETATM 3 N3 STI 202 8.976 92.973 63.408 1.00 0.00 -0.243 NA
HETATM 4 C4 STI 202 9.687 93.886 62.635 1.00 0.00 0.097 A
HETATM 5 C5 STI 202 10.968 94.387 63.098 1.00 0.00 0.020 A
HETATM 6 C6 STI 202 11.464 93.904 64.381 1.00 0.00 0.057 A
ENDROOT
BRANCH 5 7
HETATM 7 C7 STI 202 11.717 95.375 62.251 1.00 0.00 0.099 A
HETATM 8 N8 STI 202 11.032 95.944 61.196 1.00 0.00 -0.061 NA
HETATM 9 C9 STI 202 11.612 96.855 60.365 1.00 0.00 0.728 A
HETATM 10 N10 STI 202 12.929 97.234 60.572 1.00 0.00 -0.059 NA
HETATM 11 C11 STI 202 13.667 96.698 61.613 1.00 0.00 0.120 A
HETATM 12 C12 STI 202 13.086 95.748 62.492 1.00 0.00 0.041 A
BRANCH 9 13
HETATM 13 N13 STI 202 10.837 97.379 59.327 1.00 0.00 -0.190 N
HETATM 14 H STI 202 10.034 96.779 58.923 1.00 0.00 0.184 HD
BRANCH 13 15
HETATM 15 C14 STI 202 11.063 98.657 58.787 1.00 0.00 0.052 A
HETATM 16 C15 STI 202 11.817 98.767 57.578 1.00 0.00 0.087 A
HETATM 17 C16 STI 202 12.076 100.072 56.966 1.00 0.00 0.042 A
HETATM 18 C17 STI 202 11.559 101.232 57.606 1.00 0.00 0.013 A
HETATM 19 C18 STI 202 10.796 101.135 58.825 1.00 0.00 -0.002 A
HETATM 20 C19 STI 202 10.533 99.861 59.435 1.00 0.00 -0.009 A
HETATM 21 C20 STI 202 9.701 99.839 60.739 1.00 0.00 0.032 C
BRANCH 17 22
HETATM 22 N21 STI 202 12.823 100.263 55.746 1.00 0.00 -0.325 N
HETATM 23 C22 STI 202 14.156 100.592 55.594 1.00 0.00 0.253 C
HETATM 24 O29 STI 202 14.874 100.997 56.489 1.00 0.00 -0.268 OA
HETATM 25 H STI 202 12.265 100.130 54.828 1.00 0.00 0.169 HD
BRANCH 23 26
HETATM 26 C23 STI 202 14.786 100.470 54.246 1.00 0.00 0.034 A
HETATM 27 C25 STI 202 14.091 99.793 53.151 1.00 0.00 0.036 A
HETATM 28 C26 STI 202 14.729 99.671 51.866 1.00 0.00 0.029 A
HETATM 29 C27 STI 202 16.058 100.225 51.671 1.00 0.00 -0.011 A
HETATM 30 C28 STI 202 16.722 100.895 52.769 1.00 0.00 -0.007 A
HETATM 31 C29 STI 202 16.105 101.018 54.033 1.00 0.00 -0.000 A
BRANCH 29 32
HETATM 32 C46 STI 202 16.810 100.117 50.340 1.00 0.00 0.273 C
BRANCH 32 33
HETATM 33 N48 STI 202 16.112 100.586 49.106 1.00 0.00 0.145 N
HETATM 34 C49 STI 202 15.961 99.463 48.086 1.00 0.00 0.286 C
HETATM 35 C50 STI 202 15.218 99.956 46.806 1.00 0.00 0.286 C
HETATM 36 N51 STI 202 15.975 101.132 46.206 1.00 0.00 0.143 N
HETATM 37 C52 STI 202 16.123 102.259 47.215 1.00 0.00 0.286 C
HETATM 38 C54 STI 202 15.310 101.553 44.961 1.00 0.00 0.285 C
HETATM 39 C53 STI 202 16.837 101.751 48.496 1.00 0.00 0.286 C
ENDBRANCH 32 33
ENDBRANCH 29 32
ENDBRANCH 23 26
ENDBRANCH 17 22
ENDBRANCH 13 15
ENDBRANCH 9 13
ENDBRANCH 5 7
TORSDOF 7
ENDMDL