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Copy path4ieh_ligand_vina_out_ligand_6.pdbqt
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4ieh_ligand_vina_out_ligand_6.pdbqt
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REMARK VINA RESULT: -9.849 2.757 3.779
REMARK INTER + INTRA: -21.978
REMARK INTER: -19.823
REMARK INTRA: -2.156
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 11.116 24.472 8.948 0.00 0.00 0.031 A
ATOM 2 C37 1E9 A 1 11.879 23.920 7.885 0.00 0.00 0.055 A
ATOM 3 C38 1E9 A 1 13.179 24.851 10.271 0.00 0.00 0.019 A
ATOM 4 C39 1E9 A 1 11.773 24.917 10.133 0.00 0.00 0.030 A
ATOM 5 C40 1E9 A 1 13.904 24.314 9.198 0.00 0.00 0.035 A
ATOM 6 C41 1E9 A 1 13.271 23.870 8.047 0.00 0.00 0.098 A
ATOM 7 S3 1E9 A 1 14.508 23.271 6.957 0.00 0.00 0.286 S
ATOM 8 N5 1E9 A 1 15.768 23.620 7.976 0.00 0.00 -0.140 NA
ATOM 9 C42 1E9 A 1 15.363 24.145 9.087 0.00 0.00 0.162 A
ATOM 10 O3 1E9 A 1 14.394 21.801 6.859 0.00 0.00 -0.198 OA
ATOM 11 O4 1E9 A 1 14.554 24.065 5.721 0.00 0.00 -0.198 OA
ENDROOT
BRANCH 9 12
ATOM 12 N6 1E9 A 1 16.166 24.538 10.148 0.00 0.00 -0.263 N
ATOM 13 H6 1E9 A 1 15.957 24.178 11.079 1.00 0.00 0.180 HD
BRANCH 12 14
ATOM 14 S2 1E9 A 1 17.484 25.592 9.960 0.00 0.00 0.264 S
ATOM 15 O1 1E9 A 1 18.650 24.700 10.043 0.00 0.00 -0.200 OA
ATOM 16 O2 1E9 A 1 17.172 26.390 8.756 0.00 0.00 -0.200 OA
BRANCH 14 17
ATOM 17 C14 1E9 A 1 17.483 26.658 11.384 0.00 0.00 0.081 A
ATOM 18 C13 1E9 A 1 18.682 27.201 11.867 0.00 0.00 0.018 A
ATOM 19 C18 1E9 A 1 18.630 28.042 12.985 0.00 0.00 0.056 A
ATOM 20 C17 1E9 A 1 17.402 28.358 13.624 0.00 0.00 0.075 A
ATOM 21 C16 1E9 A 1 16.192 27.809 13.107 0.00 0.00 0.131 A
ATOM 22 C15 1E9 A 1 16.252 26.950 11.988 0.00 0.00 0.063 A
BRANCH 20 23
ATOM 23 N2 1E9 A 1 17.421 29.188 14.692 0.00 0.00 -0.282 NA
BRANCH 23 24
ATOM 24 C2 1E9 A 1 18.406 30.239 14.951 0.00 0.00 0.120 C
BRANCH 24 25
ATOM 25 C1 1E9 A 1 19.251 29.949 16.209 0.00 0.00 0.056 C
BRANCH 25 26
ATOM 26 C3 1E9 A 1 19.978 28.592 16.225 0.00 0.00 0.236 C
BRANCH 26 27
ATOM 27 N1 1E9 A 1 19.946 28.014 17.572 0.00 0.00 -0.079 N
ATOM 28 C6 1E9 A 1 20.181 29.068 18.554 0.00 0.00 0.269 C
ATOM 29 C7 1E9 A 1 18.667 27.357 17.850 0.00 0.00 0.269 C
ATOM 30 H1 1E9 A 1 20.692 27.324 17.649 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 17.729 31.632 15.058 0.00 0.00 0.107 C
BRANCH 31 32
ATOM 32 S1 1E9 A 1 16.150 31.885 14.161 0.00 0.00 -0.128 SA
BRANCH 32 33
ATOM 33 C5 1E9 A 1 15.468 33.401 14.730 0.00 0.00 0.000 A
ATOM 34 C8 1E9 A 1 15.959 33.996 15.907 0.00 0.00 0.018 A
ATOM 35 C9 1E9 A 1 15.399 35.211 16.346 0.00 0.00 0.001 A
ATOM 36 C10 1E9 A 1 14.369 35.827 15.605 0.00 0.00 0.000 A
ATOM 37 C11 1E9 A 1 13.883 35.225 14.426 0.00 0.00 0.001 A
ATOM 38 C12 1E9 A 1 14.438 34.009 13.983 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 14.861 28.056 13.700 0.00 0.00 -0.113 N
ATOM 40 O5 1E9 A 1 14.478 27.304 14.590 0.00 0.00 -0.532 OA
ATOM 41 O6 1E9 A 1 14.215 29.022 13.320 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 9.768 24.583 8.874 0.00 0.00 -0.378 N
ATOM 43 C33 1E9 A 1 8.895 23.416 9.125 0.00 0.00 0.150 C
ATOM 44 C32 1E9 A 1 7.439 23.811 9.495 0.00 0.00 0.255 C
ATOM 45 N3 1E9 A 1 6.908 24.665 8.422 0.00 0.00 -0.064 N
ATOM 46 C35 1E9 A 1 7.682 25.917 8.435 0.00 0.00 0.255 C
ATOM 47 H3 1E9 A 1 7.059 24.197 7.529 1.00 0.00 0.280 HD
ATOM 48 C34 1E9 A 1 9.120 25.563 7.991 0.00 0.00 0.150 C
BRANCH 45 49
ATOM 49 C31 1E9 A 1 5.467 24.905 8.589 0.00 0.00 0.274 C
BRANCH 49 50
ATOM 50 C22 1E9 A 1 4.727 23.572 8.677 0.00 0.00 -0.021 A
ATOM 51 C21 1E9 A 1 4.162 23.109 9.905 0.00 0.00 -0.018 A
ATOM 52 C20 1E9 A 1 3.505 21.855 9.925 0.00 0.00 0.013 A
ATOM 53 C19 1E9 A 1 3.428 21.054 8.763 0.00 0.00 0.001 A
ATOM 54 C24 1E9 A 1 4.013 21.510 7.559 0.00 0.00 0.001 A
ATOM 55 C23 1E9 A 1 4.660 22.762 7.514 0.00 0.00 0.010 A
BRANCH 51 56
ATOM 56 C25 1E9 A 1 4.155 23.833 11.195 0.00 0.00 -0.025 A
ATOM 57 C26 1E9 A 1 3.693 25.170 11.291 0.00 0.00 0.014 A
ATOM 58 C27 1E9 A 1 3.653 25.837 12.538 0.00 0.00 0.024 A
ATOM 59 C28 1E9 A 1 4.069 25.165 13.704 0.00 0.00 0.034 A
ATOM 60 C29 1E9 A 1 4.537 23.835 13.629 0.00 0.00 0.024 A
ATOM 61 CL1 1E9 A 1 4.015 25.971 15.231 0.00 0.00 -0.084 Cl
ATOM 62 C30 1E9 A 1 4.571 23.169 12.379 0.00 0.00 0.014 A
ENDBRANCH 51 56
ENDBRANCH 49 50
ENDBRANCH 45 49
ENDBRANCH 1 42
TORSDOF 16