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Copy path4ieh_ligand_vina_out_ligand_7.pdbqt
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4ieh_ligand_vina_out_ligand_7.pdbqt
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REMARK VINA RESULT: -9.664 2.246 3.592
REMARK INTER + INTRA: -21.620
REMARK INTER: -18.451
REMARK INTRA: -3.169
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 11.243 23.135 7.654 0.00 0.00 0.031 A
ATOM 2 C37 1E9 A 1 11.734 22.633 6.420 0.00 0.00 0.055 A
ATOM 3 C38 1E9 A 1 13.534 23.130 8.602 0.00 0.00 0.019 A
ATOM 4 C39 1E9 A 1 12.145 23.362 8.734 0.00 0.00 0.030 A
ATOM 5 C40 1E9 A 1 13.989 22.648 7.367 0.00 0.00 0.035 A
ATOM 6 C41 1E9 A 1 13.115 22.414 6.316 0.00 0.00 0.098 A
ATOM 7 S3 1E9 A 1 14.059 21.818 4.962 0.00 0.00 0.286 S
ATOM 8 N5 1E9 A 1 15.510 21.907 5.759 0.00 0.00 -0.140 NA
ATOM 9 C42 1E9 A 1 15.373 22.337 6.971 0.00 0.00 0.162 A
ATOM 10 O3 1E9 A 1 13.744 20.392 4.745 0.00 0.00 -0.198 OA
ATOM 11 O4 1E9 A 1 13.992 22.744 3.822 0.00 0.00 -0.198 OA
ENDROOT
BRANCH 9 12
ATOM 12 N6 1E9 A 1 16.390 22.513 7.898 0.00 0.00 -0.263 N
ATOM 13 H6 1E9 A 1 16.396 21.929 8.734 1.00 0.00 0.180 HD
BRANCH 12 14
ATOM 14 S2 1E9 A 1 17.627 23.659 7.697 0.00 0.00 0.264 S
ATOM 15 O1 1E9 A 1 18.855 22.852 7.766 0.00 0.00 -0.200 OA
ATOM 16 O2 1E9 A 1 17.245 24.433 6.497 0.00 0.00 -0.200 OA
BRANCH 14 17
ATOM 17 C14 1E9 A 1 17.566 24.722 9.122 0.00 0.00 0.081 A
ATOM 18 C13 1E9 A 1 18.748 25.199 9.705 0.00 0.00 0.018 A
ATOM 19 C18 1E9 A 1 18.649 26.041 10.820 0.00 0.00 0.056 A
ATOM 20 C17 1E9 A 1 17.391 26.419 11.358 0.00 0.00 0.075 A
ATOM 21 C16 1E9 A 1 16.200 25.936 10.740 0.00 0.00 0.131 A
ATOM 22 C15 1E9 A 1 16.306 25.076 9.626 0.00 0.00 0.063 A
BRANCH 20 23
ATOM 23 N2 1E9 A 1 17.366 27.246 12.429 0.00 0.00 -0.282 NA
BRANCH 23 24
ATOM 24 C2 1E9 A 1 18.284 27.210 13.568 0.00 0.00 0.120 C
BRANCH 24 25
ATOM 25 C1 1E9 A 1 17.564 26.847 14.885 0.00 0.00 0.056 C
BRANCH 25 26
ATOM 26 C3 1E9 A 1 17.284 25.349 15.099 0.00 0.00 0.236 C
BRANCH 26 27
ATOM 27 N1 1E9 A 1 16.178 24.912 14.241 0.00 0.00 -0.079 N
ATOM 28 C6 1E9 A 1 16.301 23.480 13.987 0.00 0.00 0.269 C
ATOM 29 C7 1E9 A 1 14.876 25.196 14.848 0.00 0.00 0.269 C
ATOM 30 H1 1E9 A 1 16.239 25.407 13.352 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 19.051 28.551 13.718 0.00 0.00 0.107 C
BRANCH 31 32
ATOM 32 S1 1E9 A 1 18.670 29.592 15.179 0.00 0.00 -0.128 SA
BRANCH 32 33
ATOM 33 C5 1E9 A 1 17.500 30.798 14.664 0.00 0.00 0.000 A
ATOM 34 C8 1E9 A 1 16.234 30.397 14.199 0.00 0.00 0.018 A
ATOM 35 C9 1E9 A 1 15.310 31.379 13.791 0.00 0.00 0.001 A
ATOM 36 C10 1E9 A 1 15.651 32.746 13.863 0.00 0.00 0.000 A
ATOM 37 C11 1E9 A 1 16.921 33.140 14.330 0.00 0.00 0.001 A
ATOM 38 C12 1E9 A 1 17.849 32.163 14.737 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 14.841 26.252 11.225 0.00 0.00 -0.113 N
ATOM 40 O5 1E9 A 1 14.148 25.330 11.643 0.00 0.00 -0.532 OA
ATOM 41 O6 1E9 A 1 14.473 27.419 11.236 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 9.927 23.398 7.842 0.00 0.00 -0.378 N
ATOM 43 C33 1E9 A 1 9.240 22.990 9.087 0.00 0.00 0.150 C
ATOM 44 C32 1E9 A 1 7.933 23.786 9.351 0.00 0.00 0.255 C
ATOM 45 N3 1E9 A 1 7.060 23.640 8.178 0.00 0.00 -0.064 N
ATOM 46 C35 1E9 A 1 7.723 24.317 7.051 0.00 0.00 0.255 C
ATOM 47 H3 1E9 A 1 6.974 22.648 7.958 1.00 0.00 0.280 HD
ATOM 48 C34 1E9 A 1 8.990 23.495 6.715 0.00 0.00 0.150 C
BRANCH 45 49
ATOM 49 C31 1E9 A 1 5.718 24.182 8.435 0.00 0.00 0.274 C
BRANCH 49 50
ATOM 50 C22 1E9 A 1 4.709 23.041 8.537 0.00 0.00 -0.021 A
ATOM 51 C21 1E9 A 1 3.951 22.816 9.728 0.00 0.00 -0.018 A
ATOM 52 C20 1E9 A 1 3.045 21.728 9.767 0.00 0.00 0.013 A
ATOM 53 C19 1E9 A 1 2.907 20.856 8.662 0.00 0.00 0.001 A
ATOM 54 C24 1E9 A 1 3.681 21.072 7.499 0.00 0.00 0.001 A
ATOM 55 C23 1E9 A 1 4.578 22.158 7.435 0.00 0.00 0.010 A
BRANCH 51 56
ATOM 56 C25 1E9 A 1 3.980 23.642 10.955 0.00 0.00 -0.025 A
ATOM 57 C26 1E9 A 1 3.618 25.013 10.933 0.00 0.00 0.014 A
ATOM 58 C27 1E9 A 1 3.612 25.780 12.121 0.00 0.00 0.024 A
ATOM 59 C28 1E9 A 1 3.959 25.178 13.346 0.00 0.00 0.034 A
ATOM 60 C29 1E9 A 1 4.327 23.815 13.387 0.00 0.00 0.024 A
ATOM 61 CL1 1E9 A 1 3.944 26.108 14.801 0.00 0.00 -0.084 Cl
ATOM 62 C30 1E9 A 1 4.329 23.048 12.196 0.00 0.00 0.014 A
ENDBRANCH 51 56
ENDBRANCH 49 50
ENDBRANCH 45 49
ENDBRANCH 1 42
TORSDOF 16