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Copy path4ieh_ligand_vina_out_ligand_8.pdbqt
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4ieh_ligand_vina_out_ligand_8.pdbqt
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REMARK VINA RESULT: -9.453 4.406 12.462
REMARK INTER + INTRA: -21.211
REMARK INTER: -18.542
REMARK INTRA: -2.669
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 12.914 24.067 7.291 0.00 0.00 0.031 A
ATOM 2 C37 1E9 A 1 13.342 23.555 6.038 0.00 0.00 0.055 A
ATOM 3 C38 1E9 A 1 10.544 23.680 6.673 0.00 0.00 0.019 A
ATOM 4 C39 1E9 A 1 11.521 24.137 7.587 0.00 0.00 0.030 A
ATOM 5 C40 1E9 A 1 11.000 23.167 5.450 0.00 0.00 0.035 A
ATOM 6 C41 1E9 A 1 12.353 23.106 5.152 0.00 0.00 0.098 A
ATOM 7 S3 1E9 A 1 12.512 22.416 3.546 0.00 0.00 0.286 S
ATOM 8 N5 1E9 A 1 10.882 22.213 3.324 0.00 0.00 -0.140 NA
ATOM 9 C42 1E9 A 1 10.198 22.623 4.342 0.00 0.00 0.162 A
ATOM 10 O3 1E9 A 1 12.973 23.465 2.614 0.00 0.00 -0.198 OA
ATOM 11 O4 1E9 A 1 13.233 21.136 3.589 0.00 0.00 -0.198 OA
ENDROOT
BRANCH 9 12
ATOM 12 N6 1E9 A 1 8.816 22.601 4.463 0.00 0.00 -0.263 N
ATOM 13 H6 1E9 A 1 8.285 23.416 4.157 1.00 0.00 0.180 HD
BRANCH 12 14
ATOM 14 S2 1E9 A 1 7.971 21.272 5.097 0.00 0.00 0.264 S
ATOM 15 O1 1E9 A 1 7.713 20.435 3.915 0.00 0.00 -0.200 OA
ATOM 16 O2 1E9 A 1 8.783 20.808 6.242 0.00 0.00 -0.200 OA
BRANCH 14 17
ATOM 17 C14 1E9 A 1 6.419 21.900 5.697 0.00 0.00 0.081 A
ATOM 18 C13 1E9 A 1 5.462 21.031 6.239 0.00 0.00 0.018 A
ATOM 19 C18 1E9 A 1 4.258 21.574 6.707 0.00 0.00 0.056 A
ATOM 20 C17 1E9 A 1 3.998 22.968 6.650 0.00 0.00 0.075 A
ATOM 21 C16 1E9 A 1 4.991 23.836 6.109 0.00 0.00 0.131 A
ATOM 22 C15 1E9 A 1 6.196 23.282 5.626 0.00 0.00 0.063 A
BRANCH 20 23
ATOM 23 N2 1E9 A 1 2.820 23.428 7.131 0.00 0.00 -0.282 NA
BRANCH 23 24
ATOM 24 C2 1E9 A 1 2.583 23.951 8.477 0.00 0.00 0.120 C
BRANCH 24 25
ATOM 25 C1 1E9 A 1 2.424 25.486 8.487 0.00 0.00 0.056 C
BRANCH 25 26
ATOM 26 C3 1E9 A 1 1.552 26.072 7.362 0.00 0.00 0.236 C
BRANCH 26 27
ATOM 27 N1 1E9 A 1 0.198 26.341 7.856 0.00 0.00 -0.079 N
ATOM 28 C6 1E9 A 1 -0.592 25.117 7.788 0.00 0.00 0.269 C
ATOM 29 C7 1E9 A 1 0.213 26.843 9.231 0.00 0.00 0.269 C
ATOM 30 H1 1E9 A 1 -0.234 27.043 7.257 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 3.705 23.513 9.458 0.00 0.00 0.107 C
BRANCH 31 32
ATOM 32 S1 1E9 A 1 4.793 24.820 10.146 0.00 0.00 -0.128 SA
BRANCH 32 33
ATOM 33 C5 1E9 A 1 4.286 25.094 11.806 0.00 0.00 0.000 A
ATOM 34 C8 1E9 A 1 3.715 26.326 12.173 0.00 0.00 0.018 A
ATOM 35 C9 1E9 A 1 3.315 26.526 13.509 0.00 0.00 0.001 A
ATOM 36 C10 1E9 A 1 3.476 25.496 14.459 0.00 0.00 0.000 A
ATOM 37 C11 1E9 A 1 4.050 24.264 14.084 0.00 0.00 0.001 A
ATOM 38 C12 1E9 A 1 4.452 24.059 12.750 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 4.821 25.299 5.987 0.00 0.00 -0.113 N
ATOM 40 O5 1E9 A 1 4.089 25.722 5.098 0.00 0.00 -0.532 OA
ATOM 41 O6 1E9 A 1 5.374 26.029 6.798 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 13.797 24.504 8.221 0.00 0.00 -0.378 N
ATOM 43 C33 1E9 A 1 15.229 24.142 8.138 0.00 0.00 0.150 C
ATOM 44 C32 1E9 A 1 16.148 25.101 8.943 0.00 0.00 0.255 C
ATOM 45 N3 1E9 A 1 15.676 25.132 10.334 0.00 0.00 -0.064 N
ATOM 46 C35 1E9 A 1 14.344 25.758 10.332 0.00 0.00 0.255 C
ATOM 47 H3 1E9 A 1 15.585 24.173 10.668 1.00 0.00 0.280 HD
ATOM 48 C34 1E9 A 1 13.389 24.783 9.604 0.00 0.00 0.150 C
BRANCH 45 49
ATOM 49 C31 1E9 A 1 16.619 25.846 11.207 0.00 0.00 0.274 C
BRANCH 49 50
ATOM 50 C22 1E9 A 1 16.611 25.220 12.600 0.00 0.00 -0.021 A
ATOM 51 C21 1E9 A 1 16.447 26.015 13.777 0.00 0.00 -0.018 A
ATOM 52 C20 1E9 A 1 16.469 25.377 15.041 0.00 0.00 0.013 A
ATOM 53 C19 1E9 A 1 16.677 23.983 15.150 0.00 0.00 0.001 A
ATOM 54 C24 1E9 A 1 16.864 23.210 13.981 0.00 0.00 0.001 A
ATOM 55 C23 1E9 A 1 16.833 23.824 12.711 0.00 0.00 0.010 A
BRANCH 51 56
ATOM 56 C25 1E9 A 1 16.214 27.475 13.824 0.00 0.00 -0.025 A
ATOM 57 C26 1E9 A 1 17.245 28.378 14.188 0.00 0.00 0.014 A
ATOM 58 C27 1E9 A 1 17.020 29.774 14.190 0.00 0.00 0.024 A
ATOM 59 C28 1E9 A 1 15.760 30.280 13.817 0.00 0.00 0.034 A
ATOM 60 C29 1E9 A 1 14.719 29.397 13.454 0.00 0.00 0.024 A
ATOM 61 CL1 1E9 A 1 15.481 31.985 13.808 0.00 0.00 -0.084 Cl
ATOM 62 C30 1E9 A 1 14.949 27.999 13.450 0.00 0.00 0.014 A
ENDBRANCH 51 56
ENDBRANCH 49 50
ENDBRANCH 45 49
ENDBRANCH 1 42
TORSDOF 16