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Copy path4ieh_ligand_vina_out_ligand_2.pdbqt
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4ieh_ligand_vina_out_ligand_2.pdbqt
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REMARK VINA RESULT: -10.436 1.388 2.056
REMARK INTER + INTRA: -23.114
REMARK INTER: -20.349
REMARK INTRA: -2.766
REMARK UNBOUND: -2.917
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_34
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_34 and C17_41
REMARK 9 A between atoms: C14_37 and S2_45
REMARK 10 A between atoms: C16_40 and N7_103
REMARK 11 A between atoms: S2_45 and N6_98
REMARK 12 A between atoms: C21_52 and C25_58
REMARK 13 A between atoms: C22_53 and C31_68
REMARK 14 A between atoms: C31_68 and N3_71
REMARK 15 A between atoms: N4_79 and C36_86
REMARK 16 A between atoms: C42_97 and N6_98
ROOT
ATOM 1 C36 1E9 A 1 10.977 24.265 8.356 0.00 0.00 0.031 A
ATOM 2 C37 1E9 A 1 11.801 25.327 7.898 0.00 0.00 0.055 A
ATOM 3 C38 1E9 A 1 12.972 22.848 8.755 0.00 0.00 0.019 A
ATOM 4 C39 1E9 A 1 11.571 23.035 8.765 0.00 0.00 0.030 A
ATOM 5 C40 1E9 A 1 13.759 23.921 8.310 0.00 0.00 0.035 A
ATOM 6 C41 1E9 A 1 13.187 25.116 7.902 0.00 0.00 0.098 A
ATOM 7 S3 1E9 A 1 14.488 26.190 7.419 0.00 0.00 0.286 S
ATOM 8 N5 1E9 A 1 15.694 25.108 7.769 0.00 0.00 -0.140 NA
ATOM 9 C42 1E9 A 1 15.226 23.986 8.214 0.00 0.00 0.162 A
ATOM 10 O3 1E9 A 1 14.447 26.370 5.954 0.00 0.00 -0.198 OA
ATOM 11 O4 1E9 A 1 14.540 27.380 8.282 0.00 0.00 -0.198 OA
ENDROOT
BRANCH 9 12
ATOM 12 N6 1E9 A 1 15.973 22.877 8.584 0.00 0.00 -0.263 N
ATOM 13 H6 1E9 A 1 15.538 21.956 8.534 1.00 0.00 0.180 HD
BRANCH 12 14
ATOM 14 S2 1E9 A 1 17.582 22.989 9.116 0.00 0.00 0.264 S
ATOM 15 O1 1E9 A 1 17.888 21.623 9.566 0.00 0.00 -0.200 OA
ATOM 16 O2 1E9 A 1 18.309 23.649 8.012 0.00 0.00 -0.200 OA
BRANCH 14 17
ATOM 17 C14 1E9 A 1 17.570 24.064 10.533 0.00 0.00 0.081 A
ATOM 18 C13 1E9 A 1 17.890 25.422 10.399 0.00 0.00 0.018 A
ATOM 19 C18 1E9 A 1 17.859 26.230 11.542 0.00 0.00 0.056 A
ATOM 20 C17 1E9 A 1 17.505 25.708 12.814 0.00 0.00 0.075 A
ATOM 21 C16 1E9 A 1 17.167 24.328 12.926 0.00 0.00 0.131 A
ATOM 22 C15 1E9 A 1 17.215 23.515 11.773 0.00 0.00 0.063 A
BRANCH 20 23
ATOM 23 N2 1E9 A 1 17.482 26.547 13.875 0.00 0.00 -0.282 NA
BRANCH 23 24
ATOM 24 C2 1E9 A 1 17.831 27.968 13.860 0.00 0.00 0.120 C
BRANCH 24 25
ATOM 25 C1 1E9 A 1 18.148 28.506 15.272 0.00 0.00 0.056 C
BRANCH 25 26
ATOM 26 C3 1E9 A 1 19.320 29.502 15.357 0.00 0.00 0.236 C
BRANCH 26 27
ATOM 27 N1 1E9 A 1 19.020 30.556 16.330 0.00 0.00 -0.079 N
ATOM 28 C6 1E9 A 1 20.190 30.781 17.173 0.00 0.00 0.269 C
ATOM 29 C7 1E9 A 1 18.637 31.808 15.674 0.00 0.00 0.269 C
ATOM 30 H1 1E9 A 1 18.248 30.247 16.919 1.00 0.00 0.278 HD
ENDBRANCH 26 27
ENDBRANCH 25 26
ENDBRANCH 24 25
BRANCH 24 31
ATOM 31 C4 1E9 A 1 16.716 28.817 13.191 0.00 0.00 0.107 C
BRANCH 31 32
ATOM 32 S1 1E9 A 1 15.023 28.700 13.887 0.00 0.00 -0.128 SA
BRANCH 32 33
ATOM 33 C5 1E9 A 1 14.277 27.267 13.196 0.00 0.00 0.000 A
ATOM 34 C8 1E9 A 1 14.053 26.134 13.999 0.00 0.00 0.018 A
ATOM 35 C9 1E9 A 1 13.453 24.995 13.427 0.00 0.00 0.001 A
ATOM 36 C10 1E9 A 1 13.072 25.002 12.069 0.00 0.00 0.000 A
ATOM 37 C11 1E9 A 1 13.300 26.141 11.270 0.00 0.00 0.001 A
ATOM 38 C12 1E9 A 1 13.901 27.282 11.837 0.00 0.00 0.018 A
ENDBRANCH 32 33
ENDBRANCH 31 32
ENDBRANCH 24 31
ENDBRANCH 23 24
ENDBRANCH 20 23
BRANCH 21 39
ATOM 39 N7 1E9 A 1 16.800 23.676 14.200 0.00 0.00 -0.113 N
ATOM 40 O5 1E9 A 1 16.781 24.364 15.216 0.00 0.00 -0.532 OA
ATOM 41 O6 1E9 A 1 16.484 22.494 14.190 0.00 0.00 -0.532 OA
ENDBRANCH 21 39
ENDBRANCH 14 17
ENDBRANCH 12 14
ENDBRANCH 9 12
BRANCH 1 42
ATOM 42 N4 1E9 A 1 9.628 24.384 8.410 0.00 0.00 -0.378 N
ATOM 43 C33 1E9 A 1 8.790 23.295 8.958 0.00 0.00 0.150 C
ATOM 44 C32 1E9 A 1 7.383 23.775 9.406 0.00 0.00 0.255 C
ATOM 45 N3 1E9 A 1 6.736 24.434 8.262 0.00 0.00 -0.064 N
ATOM 46 C35 1E9 A 1 7.503 25.655 7.968 0.00 0.00 0.255 C
ATOM 47 H3 1E9 A 1 6.790 23.812 7.456 1.00 0.00 0.280 HD
ATOM 48 C34 1E9 A 1 8.885 25.202 7.442 0.00 0.00 0.150 C
BRANCH 45 49
ATOM 49 C31 1E9 A 1 5.321 24.724 8.538 0.00 0.00 0.274 C
BRANCH 49 50
ATOM 50 C22 1E9 A 1 4.528 23.421 8.604 0.00 0.00 -0.021 A
ATOM 51 C21 1E9 A 1 3.925 22.972 9.819 0.00 0.00 -0.018 A
ATOM 52 C20 1E9 A 1 3.219 21.744 9.819 0.00 0.00 0.013 A
ATOM 53 C19 1E9 A 1 3.130 20.955 8.649 0.00 0.00 0.001 A
ATOM 54 C24 1E9 A 1 3.752 21.396 7.458 0.00 0.00 0.001 A
ATOM 55 C23 1E9 A 1 4.449 22.623 7.434 0.00 0.00 0.010 A
BRANCH 51 56
ATOM 56 C25 1E9 A 1 3.925 23.686 11.115 0.00 0.00 -0.025 A
ATOM 57 C26 1E9 A 1 4.310 23.039 12.316 0.00 0.00 0.014 A
ATOM 58 C27 1E9 A 1 4.344 23.745 13.542 0.00 0.00 0.024 A
ATOM 59 C28 1E9 A 1 4.001 25.110 13.573 0.00 0.00 0.034 A
ATOM 60 C29 1E9 A 1 3.612 25.771 12.387 0.00 0.00 0.024 A
ATOM 61 CL1 1E9 A 1 4.050 25.980 15.065 0.00 0.00 -0.084 Cl
ATOM 62 C30 1E9 A 1 3.582 25.062 11.161 0.00 0.00 0.014 A
ENDBRANCH 51 56
ENDBRANCH 49 50
ENDBRANCH 45 49
ENDBRANCH 1 42
TORSDOF 16