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Copy path4ieh_ligand_vina_out_ligand_5.pdbqt
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4ieh_ligand_vina_out_ligand_5.pdbqt
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REMARK VINA RESULT: -9.853 1.144 3.735
REMARK INTER + INTRA: -21.986
REMARK INTER: -19.131
REMARK INTRA: -2.855
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 10.661 24.393 8.583 0.00 0.00 0.031 A
ATOM 2 C37 1E9 A 1 11.477 25.489 8.194 0.00 0.00 0.055 A
ATOM 3 C38 1E9 A 1 12.672 23.002 8.992 0.00 0.00 0.019 A
ATOM 4 C39 1E9 A 1 11.268 23.160 8.962 0.00 0.00 0.030 A
ATOM 5 C40 1E9 A 1 13.450 24.107 8.616 0.00 0.00 0.035 A
ATOM 6 C41 1E9 A 1 12.866 25.306 8.236 0.00 0.00 0.098 A
ATOM 7 S3 1E9 A 1 14.158 26.425 7.839 0.00 0.00 0.286 S
ATOM 8 N5 1E9 A 1 15.376 25.354 8.187 0.00 0.00 -0.140 NA
ATOM 9 C42 1E9 A 1 14.918 24.206 8.571 0.00 0.00 0.162 A
ATOM 10 O3 1E9 A 1 14.161 26.662 6.382 0.00 0.00 -0.198 OA
ATOM 11 O4 1E9 A 1 14.156 27.580 8.749 0.00 0.00 -0.198 OA
ENDROOT
BRANCH 9 12
ATOM 12 N6 1E9 A 1 15.676 23.099 8.922 0.00 0.00 -0.263 N
ATOM 13 H6 1E9 A 1 15.228 22.183 8.931 1.00 0.00 0.180 HD
BRANCH 12 14
ATOM 14 S2 1E9 A 1 17.319 23.205 9.337 0.00 0.00 0.264 S
ATOM 15 O1 1E9 A 1 17.701 21.805 9.581 0.00 0.00 -0.200 OA
ATOM 16 O2 1E9 A 1 17.934 24.027 8.274 0.00 0.00 -0.200 OA
BRANCH 14 17
ATOM 17 C14 1E9 A 1 17.394 24.090 10.878 0.00 0.00 0.081 A
ATOM 18 C13 1E9 A 1 17.036 23.461 12.078 0.00 0.00 0.018 A
ATOM 19 C18 1E9 A 1 17.120 24.195 13.267 0.00 0.00 0.056 A
ATOM 20 C17 1E9 A 1 17.563 25.544 13.279 0.00 0.00 0.075 A
ATOM 21 C16 1E9 A 1 17.938 26.161 12.050 0.00 0.00 0.131 A
ATOM 22 C15 1E9 A 1 17.838 25.420 10.853 0.00 0.00 0.063 A
BRANCH 20 23
ATOM 23 N2 1E9 A 1 17.634 26.193 14.465 0.00 0.00 -0.282 NA
BRANCH 23 24
ATOM 24 C2 1E9 A 1 16.515 26.809 15.179 0.00 0.00 0.120 C
BRANCH 24 25
ATOM 25 C1 1E9 A 1 15.409 27.299 14.220 0.00 0.00 0.056 C
BRANCH 25 26
ATOM 26 C3 1E9 A 1 14.179 26.381 14.099 0.00 0.00 0.236 C
BRANCH 26 27
ATOM 27 N1 1E9 A 1 13.531 26.568 12.797 0.00 0.00 -0.079 N
ATOM 28 C6 1E9 A 1 13.776 27.928 12.328 0.00 0.00 0.269 C
ATOM 29 C7 1E9 A 1 14.020 25.609 11.805 0.00 0.00 0.269 C
ATOM 30 H1 1E9 A 1 12.526 26.438 12.911 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 16.998 27.970 16.090 0.00 0.00 0.107 C
BRANCH 31 32
ATOM 32 S1 1E9 A 1 18.022 29.285 15.326 0.00 0.00 -0.128 SA
BRANCH 32 33
ATOM 33 C5 1E9 A 1 19.609 29.207 16.077 0.00 0.00 0.000 A
ATOM 34 C8 1E9 A 1 20.469 28.130 15.794 0.00 0.00 0.018 A
ATOM 35 C9 1E9 A 1 21.737 28.086 16.406 0.00 0.00 0.001 A
ATOM 36 C10 1E9 A 1 22.139 29.118 17.279 0.00 0.00 0.000 A
ATOM 37 C11 1E9 A 1 21.272 30.194 17.558 0.00 0.00 0.001 A
ATOM 38 C12 1E9 A 1 20.002 30.242 16.950 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 18.398 27.561 11.943 0.00 0.00 -0.113 N
ATOM 40 O5 1E9 A 1 19.597 27.786 12.072 0.00 0.00 -0.532 OA
ATOM 41 O6 1E9 A 1 17.581 28.433 11.684 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 9.309 24.482 8.596 0.00 0.00 -0.378 N
ATOM 43 C33 1E9 A 1 8.473 23.309 8.935 0.00 0.00 0.150 C
ATOM 44 C32 1E9 A 1 7.039 23.693 9.390 0.00 0.00 0.255 C
ATOM 45 N3 1E9 A 1 6.425 24.511 8.334 0.00 0.00 -0.064 N
ATOM 46 C35 1E9 A 1 7.177 25.774 8.264 0.00 0.00 0.255 C
ATOM 47 H3 1E9 A 1 6.524 24.022 7.445 1.00 0.00 0.280 HD
ATOM 48 C34 1E9 A 1 8.589 25.429 7.734 0.00 0.00 0.150 C
BRANCH 45 49
ATOM 49 C31 1E9 A 1 4.994 24.734 8.591 0.00 0.00 0.274 C
BRANCH 49 50
ATOM 50 C22 1E9 A 1 4.275 23.393 8.718 0.00 0.00 -0.021 A
ATOM 51 C21 1E9 A 1 3.766 22.933 9.971 0.00 0.00 -0.018 A
ATOM 52 C20 1E9 A 1 3.125 21.670 10.027 0.00 0.00 0.013 A
ATOM 53 C19 1E9 A 1 3.013 20.859 8.874 0.00 0.00 0.001 A
ATOM 54 C24 1E9 A 1 3.544 21.313 7.645 0.00 0.00 0.001 A
ATOM 55 C23 1E9 A 1 4.173 22.573 7.565 0.00 0.00 0.010 A
BRANCH 51 56
ATOM 56 C25 1E9 A 1 3.801 23.667 11.255 0.00 0.00 -0.025 A
ATOM 57 C26 1E9 A 1 4.263 23.052 12.447 0.00 0.00 0.014 A
ATOM 58 C27 1E9 A 1 4.329 23.777 13.659 0.00 0.00 0.024 A
ATOM 59 C28 1E9 A 1 3.941 25.130 13.687 0.00 0.00 0.034 A
ATOM 60 C29 1E9 A 1 3.474 25.759 12.512 0.00 0.00 0.024 A
ATOM 61 CL1 1E9 A 1 4.028 26.024 15.163 0.00 0.00 -0.084 Cl
ATOM 62 C30 1E9 A 1 3.412 25.031 11.299 0.00 0.00 0.014 A
ENDBRANCH 51 56
ENDBRANCH 49 50
ENDBRANCH 45 49
ENDBRANCH 1 42
TORSDOF 16