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4ieh_ligand.pdbqt
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REMARK 16 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C1_1 and C2_4
REMARK 2 A between atoms: C1_1 and C3_6
REMARK 3 A between atoms: C2_4 and C4_9
REMARK 4 A between atoms: C2_4 and N2_33
REMARK 5 A between atoms: C3_6 and N1_14
REMARK 6 A between atoms: C4_9 and S1_12
REMARK 7 A between atoms: S1_12 and C5_13
REMARK 8 A between atoms: N2_33 and C17_41
REMARK 9 A between atoms: C14_37 and S2_44
REMARK 10 A between atoms: C16_40 and N7_102
REMARK 11 A between atoms: S2_44 and N6_97
REMARK 12 A between atoms: C21_51 and C25_57
REMARK 13 A between atoms: C22_52 and C31_67
REMARK 14 A between atoms: C31_67 and N3_70
REMARK 15 A between atoms: N4_77 and C36_84
REMARK 16 A between atoms: C42_96 and N6_97
ROOT
HETATM 1 C36 1E9 A 201 10.659 24.412 8.479 1.00 18.75 0.031 A
HETATM 2 C37 1E9 A 201 11.515 25.491 8.132 1.00 16.19 0.055 A
HETATM 3 C38 1E9 A 201 12.618 22.940 8.857 1.00 19.30 0.019 A
HETATM 4 C39 1E9 A 201 11.220 23.147 8.822 1.00 19.11 0.030 A
HETATM 5 C40 1E9 A 201 13.436 24.029 8.523 1.00 19.63 0.033 A
HETATM 6 C41 1E9 A 201 12.897 25.259 8.178 1.00 16.72 0.096 A
HETATM 7 S3 1E9 A 201 14.230 26.345 7.828 1.00 18.06 0.265 S
HETATM 8 N5 1E9 A 201 15.407 25.222 8.149 1.00 17.57 -0.264 N
HETATM 9 H5 1E9 A 201 16.407 25.410 8.084 1.00 0.00 0.180 HD
HETATM 10 C42 1E9 A 201 14.907 24.079 8.492 1.00 20.00 0.136 A
HETATM 11 O3 1E9 A 201 14.253 26.629 6.379 1.00 20.15 -0.200 OA
HETATM 12 O4 1E9 A 201 14.260 27.469 8.775 1.00 17.05 -0.200 OA
ENDROOT
BRANCH 10 13
HETATM 13 N6 1E9 A 201 15.624 22.935 8.812 1.00 19.56 -0.264 N
HETATM 14 H6 1E9 A 201 15.141 22.037 8.802 1.00 0.00 0.180 HD
BRANCH 13 15
HETATM 15 S2 1E9 A 201 17.272 22.968 9.219 1.00 22.41 0.264 S
HETATM 16 O1 1E9 A 201 17.520 21.618 9.748 1.00 23.80 -0.200 OA
HETATM 17 O2 1E9 A 201 17.956 23.494 8.019 1.00 22.92 -0.200 OA
BRANCH 15 18
HETATM 18 C14 1E9 A 201 17.440 24.138 10.548 1.00 23.02 0.082 A
HETATM 19 C13 1E9 A 201 17.796 25.468 10.284 1.00 21.77 0.028 A
HETATM 20 C18 1E9 A 201 17.907 26.355 11.362 1.00 19.95 0.033 A
HETATM 21 C17 1E9 A 201 17.661 25.939 12.697 1.00 22.61 0.061 A
HETATM 22 C16 1E9 A 201 17.284 24.586 12.942 1.00 23.52 0.130 A
HETATM 23 C15 1E9 A 201 17.188 23.693 11.853 1.00 21.63 0.063 A
BRANCH 21 24
HETATM 24 N2 1E9 A 201 17.773 26.850 13.691 1.00 23.64 -0.383 N
HETATM 25 H2 1E9 A 201 17.604 26.520 14.641 1.00 0.00 0.160 HD
BRANCH 24 26
HETATM 26 C2 1E9 A 201 18.114 28.264 13.531 1.00 26.22 0.093 C
BRANCH 26 27
HETATM 27 C1 1E9 A 201 18.528 28.919 14.866 1.00 31.62 0.056 C
BRANCH 27 28
HETATM 28 C3 1E9 A 201 19.855 28.421 15.468 1.00 33.21 0.273 C
BRANCH 28 29
HETATM 29 N1 1E9 A 201 20.067 29.016 16.791 1.00 35.97 0.080 N
HETATM 30 C6 1E9 A 201 21.351 28.569 17.321 1.00 32.92 0.309 C
HETATM 31 C7 1E9 A 201 20.037 30.479 16.739 1.00 34.94 0.309 C
ENDBRANCH 28 29
ENDBRANCH 27 28
ENDBRANCH 26 27
BRANCH 26 32
HETATM 32 C4 1E9 A 201 16.950 29.055 12.875 1.00 25.82 0.104 C
BRANCH 32 33
HETATM 33 S1 1E9 A 201 15.312 29.001 13.698 1.00 29.66 -0.128 SA
BRANCH 33 34
HETATM 34 C5 1E9 A 201 14.589 27.447 13.311 1.00 22.11 0.000 A
HETATM 35 C8 1E9 A 201 14.527 26.437 14.288 1.00 22.15 0.018 A
HETATM 36 C9 1E9 A 201 13.943 25.198 13.958 1.00 19.48 0.001 A
HETATM 37 C10 1E9 A 201 13.417 24.984 12.667 1.00 17.77 0.000 A
HETATM 38 C11 1E9 A 201 13.483 26.001 11.693 1.00 21.70 0.001 A
HETATM 39 C12 1E9 A 201 14.067 27.241 12.017 1.00 20.86 0.018 A
ENDBRANCH 33 34
ENDBRANCH 32 33
ENDBRANCH 26 32
ENDBRANCH 24 26
ENDBRANCH 21 24
BRANCH 22 40
HETATM 40 N7 1E9 A 201 17.020 24.041 14.290 1.00 25.21 -0.113 N
HETATM 41 O5 1E9 A 201 17.147 24.793 15.251 1.00 29.38 -0.532 OA
HETATM 42 O6 1E9 A 201 16.641 22.883 14.396 1.00 22.75 -0.532 OA
ENDBRANCH 22 40
ENDBRANCH 15 18
ENDBRANCH 13 15
ENDBRANCH 10 13
BRANCH 1 43
HETATM 43 N4 1E9 A 201 9.311 24.547 8.485 1.00 20.11 -0.377 N
HETATM 44 C33 1E9 A 201 8.430 23.373 8.667 1.00 21.29 0.153 C
HETATM 45 C32 1E9 A 201 7.002 23.750 9.147 1.00 19.39 0.292 C
HETATM 46 N3 1E9 A 201 6.434 24.711 8.191 1.00 22.93 0.095 N
HETATM 47 C35 1E9 A 201 7.230 25.946 8.285 1.00 21.59 0.292 C
HETATM 48 C34 1E9 A 201 8.638 25.617 7.736 1.00 20.66 0.153 C
BRANCH 46 49
HETATM 49 C31 1E9 A 201 5.008 24.953 8.454 1.00 24.32 0.312 C
BRANCH 49 50
HETATM 50 C22 1E9 A 201 4.263 23.622 8.536 1.00 23.38 -0.019 A
HETATM 51 C21 1E9 A 201 3.724 23.141 9.769 1.00 19.94 -0.018 A
HETATM 52 C20 1E9 A 201 3.061 21.889 9.783 1.00 21.54 0.013 A
HETATM 53 C19 1E9 A 201 2.955 21.108 8.609 1.00 24.24 0.001 A
HETATM 54 C24 1E9 A 201 3.515 21.582 7.400 1.00 26.65 0.001 A
HETATM 55 C23 1E9 A 201 4.167 22.832 7.362 1.00 23.38 0.010 A
BRANCH 51 56
HETATM 56 C25 1E9 A 201 3.749 23.843 11.071 1.00 21.83 -0.025 A
HETATM 57 C26 1E9 A 201 3.143 25.114 11.238 1.00 22.31 0.014 A
HETATM 58 C27 1E9 A 201 3.139 25.756 12.498 1.00 21.61 0.024 A
HETATM 59 C28 1E9 A 201 3.735 25.125 13.607 1.00 21.37 0.034 A
HETATM 60 C29 1E9 A 201 4.347 23.861 13.460 1.00 18.64 0.024 A
HETATM 61 CL1 1E9 A 201 3.725 25.900 15.151 1.00 25.72 -0.084 Cl
HETATM 62 C30 1E9 A 201 4.346 23.219 12.197 1.00 20.46 0.014 A
ENDBRANCH 51 56
ENDBRANCH 49 50
ENDBRANCH 46 49
ENDBRANCH 1 43
TORSDOF 16