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ocladock_gpu_3ce3_nrun100.dlg
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ocladock_gpu_3ce3_nrun100.dlg
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**********************************************************
** OCLADOCK AUTODOCKTOOLS-COMPATIBLE DLG FILE **
**********************************************************
DOCKING PARAMETERS
________________________
Ligand file: input/3ce3/derived/3ce3_ligand.pdbqt
Grid fld file: input/3ce3/derived/3ce3_protein.maps.fld
Number of runs: 100
Number of energy evaluations: 2500000
Number of generations: 27000
Size of population: 150
Rate of crossover: 80.000000%
Tournament selection probability limit: 60.000000%
Rate of mutation: 2.000000%
Maximal allowed delta movement: +/- 6.000000A
Maximal allowed delta angle: +/- 90.000000°
Rate of local search: 6.000000%
Maximal number of local search iterations: 300
Rho lower bound: 0.010000
Spread of local search delta movement: 2.000000A
Spread of local search delta angle: 74.999999°
Limit of consecutive successes/failures: 4
Handle symmetry during clustering: NO
RMSD tolerance: 2.000000A
Program call in command line was: ./bin/ocladock_gpu_64wi -ffile input/3ce3/derived/3ce3_protein.maps.fld -lfile input/3ce3/derived/3ce3_ligand.pdbqt -nrun 100 -resnam ocladock_gpu_3ce3_nrun100
GRID PARAMETERS
________________________
Receptor name: 3ce3_protein
Number of grid points (x, y, z): 41, 55, 41
Grid size (x, y, z): 15.000000, 20.250000, 15.000000A
Grid spacing: 0.375000A
LIGAND PARAMETERS
________________________
Ligand name: input/3ce3/derived/3ce3_ligand
Number of atoms: 37
Number of rotatable bonds: 5
Number of atom types: 6
DUMMY DATA (only for ADT-compatibility)
________________________
DPF> outlev 1
DPF> ga_run 100
DPF> fld 3ce3_protein.maps.fld
DPF> move input/3ce3/derived/3ce3_ligand.pdbqt
INPUT LIGAND PDBQT FILE:
________________________
INPUT-LIGAND-PDBQT: REMARK 5 active torsions:
INPUT-LIGAND-PDBQT: REMARK status: ('A' for Active; 'I' for Inactive)
INPUT-LIGAND-PDBQT: REMARK 1 A between atoms: C18_2 and C17_3
INPUT-LIGAND-PDBQT: REMARK I between atoms: C17_3 and N15_25
INPUT-LIGAND-PDBQT: REMARK 2 A between atoms: C11_8 and N15_25
INPUT-LIGAND-PDBQT: REMARK 3 A between atoms: C6_19 and O7_20
INPUT-LIGAND-PDBQT: REMARK 4 A between atoms: O7_20 and C8_21
INPUT-LIGAND-PDBQT: REMARK 5 A between atoms: N21_28 and C26_30
INPUT-LIGAND-PDBQT: ROOT
INPUT-LIGAND-PDBQT: HETATM 1 C13 1FN A1401 20.129 13.963 56.607 1.00 49.48 0.152 A
INPUT-LIGAND-PDBQT: HETATM 2 C11 1FN A1401 20.282 16.396 56.462 1.00 50.10 0.038 A
INPUT-LIGAND-PDBQT: HETATM 3 C12 1FN A1401 20.322 15.168 55.821 1.00 48.65 0.074 A
INPUT-LIGAND-PDBQT: HETATM 4 C8 1FN A1401 19.880 14.003 57.999 1.00 48.64 0.114 A
INPUT-LIGAND-PDBQT: HETATM 5 C9 1FN A1401 19.831 15.319 58.604 1.00 48.65 0.043 A
INPUT-LIGAND-PDBQT: HETATM 6 C10 1FN A1401 20.031 16.525 57.852 1.00 48.09 0.032 A
INPUT-LIGAND-PDBQT: HETATM 7 F14 1FN A1401 20.186 12.688 56.062 1.00 50.74 -0.203 F
INPUT-LIGAND-PDBQT: ENDROOT
INPUT-LIGAND-PDBQT: BRANCH 4 8
INPUT-LIGAND-PDBQT: HETATM 8 O7 1FN A1401 19.723 12.765 58.681 1.00 49.15 -0.307 OA
INPUT-LIGAND-PDBQT: BRANCH 8 9
INPUT-LIGAND-PDBQT: HETATM 9 C6 1FN A1401 20.862 12.285 59.479 1.00 48.43 0.087 A
INPUT-LIGAND-PDBQT: HETATM 10 C1 1FN A1401 20.499 11.333 60.574 1.00 49.28 0.021 A
INPUT-LIGAND-PDBQT: HETATM 11 C27 1FN A1401 19.229 10.748 61.060 1.00 49.96 0.065 A
INPUT-LIGAND-PDBQT: HETATM 12 C2 1FN A1401 21.549 10.871 61.351 1.00 47.87 0.110 A
INPUT-LIGAND-PDBQT: HETATM 13 C28 1FN A1401 19.686 9.913 62.175 1.00 49.39 0.126 A
INPUT-LIGAND-PDBQT: HETATM 14 N29 1FN A1401 21.112 10.028 62.329 1.00 48.38 -0.376 N
INPUT-LIGAND-PDBQT: HETATM 15 H29 1FN A1401 21.686 9.567 63.035 1.00 0.00 0.161 HD
INPUT-LIGAND-PDBQT: HETATM 16 N3 1FN A1401 22.820 11.267 61.132 1.00 48.81 -0.352 N
INPUT-LIGAND-PDBQT: HETATM 17 C4 1FN A1401 23.239 12.154 60.126 1.00 49.40 0.092 A
INPUT-LIGAND-PDBQT: HETATM 18 H3 1FN A1401 23.539 10.890 61.750 1.00 0.00 0.166 HD
INPUT-LIGAND-PDBQT: HETATM 19 C5 1FN A1401 22.240 12.671 59.271 1.00 49.70 0.055 A
INPUT-LIGAND-PDBQT: ENDBRANCH 8 9
INPUT-LIGAND-PDBQT: ENDBRANCH 4 8
INPUT-LIGAND-PDBQT: BRANCH 2 20
INPUT-LIGAND-PDBQT: HETATM 20 N15 1FN A1401 20.483 17.551 55.797 1.00 53.88 -0.323 N
INPUT-LIGAND-PDBQT: HETATM 21 C17 1FN A1401 20.650 17.817 54.419 1.00 54.97 0.261 C
INPUT-LIGAND-PDBQT: HETATM 22 O19 1FN A1401 20.508 17.031 53.488 1.00 55.53 -0.267 OA
INPUT-LIGAND-PDBQT: HETATM 23 H15 1FN A1401 20.521 18.378 56.393 1.00 0.00 0.169 HD
INPUT-LIGAND-PDBQT: BRANCH 21 24
INPUT-LIGAND-PDBQT: HETATM 24 C18 1FN A1401 20.990 19.203 54.105 1.00 54.14 0.100 A
INPUT-LIGAND-PDBQT: HETATM 25 C24 1FN A1401 21.097 19.590 52.775 1.00 53.66 0.024 A
INPUT-LIGAND-PDBQT: HETATM 26 C23 1FN A1401 21.371 20.923 52.398 1.00 53.18 0.019 A
INPUT-LIGAND-PDBQT: HETATM 27 C22 1FN A1401 21.569 21.942 53.350 1.00 50.94 0.100 A
INPUT-LIGAND-PDBQT: HETATM 28 N21 1FN A1401 21.496 21.611 54.641 1.00 49.34 -0.289 N
INPUT-LIGAND-PDBQT: HETATM 29 C20 1FN A1401 21.194 20.260 55.165 1.00 51.92 0.268 A
INPUT-LIGAND-PDBQT: HETATM 30 O25 1FN A1401 21.120 20.056 56.429 1.00 50.75 -0.267 OA
INPUT-LIGAND-PDBQT: BRANCH 28 31
INPUT-LIGAND-PDBQT: HETATM 31 C26 1FN A1401 21.684 22.598 55.570 1.00 46.07 0.038 A
INPUT-LIGAND-PDBQT: HETATM 32 C30 1FN A1401 22.805 22.598 56.522 1.00 43.87 0.010 A
INPUT-LIGAND-PDBQT: HETATM 33 C31 1FN A1401 22.982 23.621 57.524 1.00 43.51 0.099 A
INPUT-LIGAND-PDBQT: HETATM 34 C32 1FN A1401 21.948 24.606 57.470 1.00 44.77 0.097 A
INPUT-LIGAND-PDBQT: HETATM 35 C33 1FN A1401 20.833 24.650 56.585 1.00 43.95 0.040 A
INPUT-LIGAND-PDBQT: HETATM 36 F35 1FN A1401 22.145 25.462 58.351 1.00 46.97 -0.211 F
INPUT-LIGAND-PDBQT: HETATM 37 C34 1FN A1401 20.695 23.623 55.609 1.00 44.23 0.032 A
INPUT-LIGAND-PDBQT: ENDBRANCH 28 31
INPUT-LIGAND-PDBQT: ENDBRANCH 21 24
INPUT-LIGAND-PDBQT: ENDBRANCH 2 20
INPUT-LIGAND-PDBQT: TORSDOF 5
FINAL DOCKED STATE:
________________________
Run: 1 / 100
Time taken for this run: 0.005s
DOCKED: MODEL 1
DOCKED: USER Run = 1
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -10.98 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.47 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.26 kcal/mol
DOCKED: USER Electrostatic Energy = -0.21 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.90 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.90 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: REMARK 5 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK 1 A between atoms: C18_2 and C17_3
DOCKED: REMARK I between atoms: C17_3 and N15_25
DOCKED: REMARK 2 A between atoms: C11_8 and N15_25
DOCKED: REMARK 3 A between atoms: C6_19 and O7_20
DOCKED: REMARK 4 A between atoms: O7_20 and C8_21
DOCKED: REMARK 5 A between atoms: N21_28 and C26_30
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C13 1FN A1401 20.170 14.434 56.450 -0.39 +0.07 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.235 16.875 56.432 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.213 15.687 55.719 -0.34 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 20.127 14.387 57.863 -0.40 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 20.133 15.665 58.547 -0.46 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.188 16.917 57.849 -0.52 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 20.180 13.195 55.826 -0.26 -0.11 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 20.105 13.108 58.484 -0.41 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.334 12.665 59.161 -0.36 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 21.115 11.701 60.284 -0.32 +0.01 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.920 11.075 60.893 -0.34 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 22.252 11.274 60.949 -0.57 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 20.514 10.255 61.953 -0.44 +0.02 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 21.944 10.416 61.963 -0.60 -0.07 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 22.601 9.974 62.605 -0.35 +0.01 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.481 11.711 60.604 -0.68 -0.11 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.767 12.612 59.564 -0.50 +0.01 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 24.271 11.357 61.144 -0.06 +0.11 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.670 13.096 58.816 -0.48 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.306 18.072 55.816 -0.40 -0.06 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.514 18.413 54.460 -0.40 +0.06 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.543 17.651 53.499 -0.42 -0.17 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.188 18.872 56.438 -0.18 +0.02 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.667 19.844 54.210 -0.33 -0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.414 20.341 52.938 -0.34 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.492 21.719 52.638 -0.38 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 20.847 22.675 53.609 -0.39 -0.02 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.120 22.240 54.841 -0.41 +0.02 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.053 20.830 55.288 -0.41 +0.01 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.308 20.523 56.507 -0.93 -0.08 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.462 23.165 55.789 -0.47 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 22.784 23.199 56.434 -0.55 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.131 24.154 57.458 -0.62 +0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.047 25.036 57.757 -0.64 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 20.745 25.040 57.180 -0.59 -0.01 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.395 25.836 58.643 -0.39 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.442 24.084 56.170 -0.47 -0.01 +0.032 A
DOCKED: ENDBRANCH 28 31
DOCKED: ENDBRANCH 21 24
DOCKED: ENDBRANCH 2 20
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 2 / 100
Time taken for this run: 0.005s
DOCKED: MODEL 2
DOCKED: USER Run = 2
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -11.01 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.51 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.33 kcal/mol
DOCKED: USER Electrostatic Energy = -0.18 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.92 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.92 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: REMARK 5 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK 1 A between atoms: C18_2 and C17_3
DOCKED: REMARK I between atoms: C17_3 and N15_25
DOCKED: REMARK 2 A between atoms: C11_8 and N15_25
DOCKED: REMARK 3 A between atoms: C6_19 and O7_20
DOCKED: REMARK 4 A between atoms: O7_20 and C8_21
DOCKED: REMARK 5 A between atoms: N21_28 and C26_30
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C13 1FN A1401 20.272 14.416 56.639 -0.39 +0.06 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.290 16.857 56.668 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.353 15.683 55.936 -0.32 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 20.111 14.342 58.043 -0.40 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 20.033 15.606 58.747 -0.45 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.122 16.872 58.077 -0.54 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 20.360 13.188 55.998 -0.26 -0.10 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 20.062 13.051 58.638 -0.41 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.286 12.563 59.293 -0.33 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 21.051 11.628 60.436 -0.32 +0.01 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.844 11.067 61.085 -0.34 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 22.184 11.158 61.081 -0.57 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 20.427 10.237 62.144 -0.43 +0.01 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 21.862 10.332 62.116 -0.60 -0.06 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 22.514 9.870 62.750 -0.43 +0.00 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.422 11.533 60.699 -0.65 -0.12 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.723 12.403 59.637 -0.48 +0.01 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 24.208 11.152 61.226 +0.03 +0.14 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.631 12.926 58.908 -0.44 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.389 18.067 56.081 -0.45 -0.06 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.577 18.434 54.729 -0.40 +0.05 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.557 17.697 53.749 -0.42 -0.15 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.314 18.854 56.725 -0.10 +0.04 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.775 19.866 54.512 -0.36 +0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.530 20.400 53.253 -0.34 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.650 21.781 52.984 -0.38 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 21.043 22.702 53.975 -0.39 -0.02 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.309 22.230 55.194 -0.43 +0.01 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.200 20.813 55.609 -0.42 +0.02 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.454 20.470 56.818 -0.94 -0.09 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.688 23.121 56.161 -0.49 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 23.025 23.119 56.773 -0.59 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.411 24.037 57.817 -0.65 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.347 24.923 58.169 -0.66 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 21.031 24.962 57.626 -0.61 -0.00 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.728 25.691 59.071 -0.40 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.690 24.041 56.596 -0.52 -0.01 +0.032 A
DOCKED: ENDBRANCH 28 31
DOCKED: ENDBRANCH 21 24
DOCKED: ENDBRANCH 2 20
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 3 / 100
Time taken for this run: 0.005s
DOCKED: MODEL 3
DOCKED: USER Run = 3
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -10.77 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.26 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.05 kcal/mol
DOCKED: USER Electrostatic Energy = -0.21 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.95 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.95 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: REMARK 5 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK 1 A between atoms: C18_2 and C17_3
DOCKED: REMARK I between atoms: C17_3 and N15_25
DOCKED: REMARK 2 A between atoms: C11_8 and N15_25
DOCKED: REMARK 3 A between atoms: C6_19 and O7_20
DOCKED: REMARK 4 A between atoms: O7_20 and C8_21
DOCKED: REMARK 5 A between atoms: N21_28 and C26_30
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C13 1FN A1401 20.304 14.393 56.441 -0.37 +0.07 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.121 16.828 56.424 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.420 15.660 55.742 -0.24 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 19.873 14.312 57.786 -0.40 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 19.556 15.568 58.435 -0.46 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 19.676 16.835 57.771 -0.56 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 20.615 13.175 55.854 -0.27 -0.10 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 19.810 13.024 58.386 -0.42 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 20.986 12.576 59.148 -0.34 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 20.684 11.618 60.256 -0.32 +0.00 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.446 11.002 60.784 -0.34 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 21.770 11.185 60.999 -0.51 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 19.960 10.182 61.885 -0.38 +0.01 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 21.387 10.334 61.993 -0.53 -0.05 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 21.995 9.890 62.681 -0.24 +0.00 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.023 11.613 60.738 -0.65 -0.11 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.386 12.508 59.717 -0.57 +0.02 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 23.771 11.256 61.333 -0.05 +0.12 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.346 12.996 58.894 -0.45 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.237 18.039 55.844 -0.39 -0.06 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.401 18.413 54.491 -0.39 +0.06 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.337 17.685 53.505 -0.44 -0.18 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.199 18.823 56.495 -0.16 +0.03 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.632 19.840 54.279 -0.32 -0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.408 20.384 53.020 -0.34 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.560 21.763 52.757 -0.38 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 20.966 22.672 53.753 -0.39 -0.02 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.213 22.190 54.973 -0.42 +0.02 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.069 20.775 55.382 -0.41 +0.01 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.307 20.423 56.592 -0.95 -0.09 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.604 23.070 55.945 -0.48 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 22.948 23.058 56.542 -0.55 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.348 23.964 57.591 -0.65 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.289 24.848 57.965 -0.65 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 20.967 24.896 57.437 -0.60 -0.01 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.682 25.605 58.871 -0.41 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.613 23.987 56.401 -0.49 -0.01 +0.032 A
DOCKED: ENDBRANCH 28 31
DOCKED: ENDBRANCH 21 24
DOCKED: ENDBRANCH 2 20
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 4 / 100
Time taken for this run: 0.005s
DOCKED: MODEL 4
DOCKED: USER Run = 4
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -11.01 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.51 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.31 kcal/mol
DOCKED: USER Electrostatic Energy = -0.19 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.94 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.94 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: REMARK 5 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK 1 A between atoms: C18_2 and C17_3
DOCKED: REMARK I between atoms: C17_3 and N15_25
DOCKED: REMARK 2 A between atoms: C11_8 and N15_25
DOCKED: REMARK 3 A between atoms: C6_19 and O7_20
DOCKED: REMARK 4 A between atoms: O7_20 and C8_21
DOCKED: REMARK 5 A between atoms: N21_28 and C26_30
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C13 1FN A1401 19.992 14.454 56.620 -0.41 +0.07 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.265 16.880 56.639 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.050 15.720 55.913 -0.41 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 20.126 14.369 58.026 -0.40 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 20.329 15.621 58.727 -0.45 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.402 16.885 58.051 -0.50 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 19.815 13.236 55.978 -0.26 -0.11 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 20.073 13.079 58.622 -0.41 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.303 12.576 59.253 -0.34 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 21.078 11.635 60.393 -0.33 +0.01 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.878 11.079 61.058 -0.34 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 22.218 11.152 61.016 -0.57 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 20.470 10.237 62.101 -0.44 +0.02 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 21.906 10.321 62.051 -0.60 -0.06 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 22.564 9.849 62.671 -0.38 +0.01 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.453 11.519 60.617 -0.68 -0.11 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.744 12.394 59.557 -0.45 +0.01 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 24.244 11.128 61.129 -0.02 +0.12 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.645 12.931 58.850 -0.43 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.359 18.085 56.041 -0.44 -0.06 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.544 18.442 54.686 -0.39 +0.05 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.523 17.696 53.712 -0.42 -0.16 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.283 18.877 56.679 -0.12 +0.04 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.738 19.871 54.456 -0.34 -0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.479 20.396 53.196 -0.34 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.595 21.775 52.916 -0.38 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 20.997 22.704 53.895 -0.39 -0.02 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.276 22.241 55.115 -0.43 +0.01 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.172 20.828 55.542 -0.42 +0.02 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.439 20.493 56.751 -0.94 -0.09 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.663 23.140 56.072 -0.49 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 23.024 23.179 56.629 -0.58 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.421 24.104 57.663 -0.63 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.343 24.953 58.063 -0.66 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 21.005 24.951 57.573 -0.61 -0.00 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.735 25.729 58.953 -0.40 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.654 24.024 56.551 -0.51 -0.01 +0.032 A
DOCKED: ENDBRANCH 28 31
DOCKED: ENDBRANCH 21 24
DOCKED: ENDBRANCH 2 20
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 5 / 100
Time taken for this run: 0.005s
DOCKED: MODEL 5
DOCKED: USER Run = 5
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -10.86 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.36 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.15 kcal/mol
DOCKED: USER Electrostatic Energy = -0.21 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.82 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.82 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: REMARK 5 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK 1 A between atoms: C18_2 and C17_3
DOCKED: REMARK I between atoms: C17_3 and N15_25
DOCKED: REMARK 2 A between atoms: C11_8 and N15_25
DOCKED: REMARK 3 A between atoms: C6_19 and O7_20
DOCKED: REMARK 4 A between atoms: O7_20 and C8_21
DOCKED: REMARK 5 A between atoms: N21_28 and C26_30
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C13 1FN A1401 19.565 14.417 56.358 -0.42 +0.08 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.199 16.774 56.428 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 19.648 15.718 55.720 -0.45 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 20.006 14.198 57.684 -0.40 +0.04 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 20.553 15.348 58.376 -0.44 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.658 16.642 57.764 -0.44 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 19.063 13.292 55.718 -0.26 -0.13 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 19.898 12.881 58.211 -0.42 -0.09 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 20.949 12.438 59.141 -0.36 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 20.459 11.610 60.286 -0.31 +0.00 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.130 11.123 60.719 -0.34 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 21.423 11.186 61.186 -0.47 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 19.460 10.383 61.940 -0.35 +0.01 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 20.874 10.458 62.199 -0.48 -0.05 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 21.370 10.046 62.989 -0.17 -0.00 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 22.724 11.511 61.036 -0.62 -0.12 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.260 12.281 59.989 -0.58 +0.02 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 23.375 11.169 61.743 -0.05 +0.12 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.355 12.750 59.011 -0.42 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.333 18.000 55.885 -0.43 -0.06 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.553 18.410 54.550 -0.41 +0.06 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.535 17.708 53.545 -0.42 -0.16 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.263 18.767 56.554 -0.12 +0.03 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.785 19.843 54.386 -0.36 +0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.575 20.425 53.142 -0.34 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.729 21.812 52.923 -0.39 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 21.122 22.690 53.952 -0.40 -0.02 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.356 22.171 55.159 -0.43 +0.01 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.209 20.744 55.523 -0.42 +0.02 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.433 20.354 56.724 -0.98 -0.09 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.735 23.020 56.163 -0.50 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 23.060 22.968 56.798 -0.58 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.446 23.841 57.880 -0.66 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.394 24.738 58.243 -0.67 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 21.090 24.824 57.677 -0.62 -0.00 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.775 25.466 59.177 -0.41 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.749 23.946 56.610 -0.51 -0.00 +0.032 A
DOCKED: ENDBRANCH 28 31
DOCKED: ENDBRANCH 21 24
DOCKED: ENDBRANCH 2 20
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 6 / 100
Time taken for this run: 0.005s
DOCKED: MODEL 6
DOCKED: USER Run = 6
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -10.83 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.32 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.13 kcal/mol
DOCKED: USER Electrostatic Energy = -0.19 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.91 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.91 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: REMARK 5 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK 1 A between atoms: C18_2 and C17_3
DOCKED: REMARK I between atoms: C17_3 and N15_25
DOCKED: REMARK 2 A between atoms: C11_8 and N15_25
DOCKED: REMARK 3 A between atoms: C6_19 and O7_20
DOCKED: REMARK 4 A between atoms: O7_20 and C8_21
DOCKED: REMARK 5 A between atoms: N21_28 and C26_30
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C13 1FN A1401 20.370 14.355 56.761 -0.39 +0.06 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.201 16.790 56.703 -0.47 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.485 15.608 56.038 -0.24 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 19.957 14.299 58.113 -0.40 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 19.657 15.569 58.744 -0.45 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 19.775 16.823 58.056 -0.57 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 20.665 13.124 56.191 -0.26 -0.09 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 19.895 13.022 58.736 -0.42 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.115 12.533 59.396 -0.29 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 20.879 11.511 60.462 -0.32 +0.00 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.675 10.861 61.027 -0.35 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 22.009 11.038 61.111 -0.55 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 20.255 9.979 62.045 -0.41 +0.01 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 21.686 10.128 62.074 -0.57 -0.05 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 22.335 9.646 62.696 -0.31 -0.00 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.243 11.484 60.800 -0.64 -0.12 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.544 12.438 59.814 -0.56 +0.01 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 24.026 11.095 61.326 +0.03 +0.14 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.457 12.972 59.086 -0.47 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.317 17.990 56.100 -0.44 -0.06 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.455 18.340 54.738 -0.39 +0.06 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.362 17.596 53.767 -0.44 -0.17 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.301 18.785 56.739 -0.09 +0.04 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.696 19.761 54.497 -0.32 +0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.466 20.282 53.230 -0.33 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.628 21.654 52.939 -0.38 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 21.048 22.579 53.915 -0.39 -0.02 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.300 22.119 55.142 -0.43 +0.01 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.148 20.713 55.579 -0.42 +0.02 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.392 20.382 56.794 -0.96 -0.10 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.705 23.014 56.094 -0.49 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 23.035 22.969 56.721 -0.57 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.448 23.892 57.750 -0.66 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.417 24.829 58.072 -0.66 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 21.110 24.911 57.513 -0.62 -0.00 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.821 25.599 58.962 -0.41 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.742 23.983 56.499 -0.51 -0.00 +0.032 A
DOCKED: ENDBRANCH 28 31
DOCKED: ENDBRANCH 21 24
DOCKED: ENDBRANCH 2 20
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 7 / 100
Time taken for this run: 0.005s
DOCKED: MODEL 7
DOCKED: USER Run = 7
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -11.05 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.54 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.36 kcal/mol
DOCKED: USER Electrostatic Energy = -0.18 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.89 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.89 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: REMARK 5 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK 1 A between atoms: C18_2 and C17_3
DOCKED: REMARK I between atoms: C17_3 and N15_25
DOCKED: REMARK 2 A between atoms: C11_8 and N15_25
DOCKED: REMARK 3 A between atoms: C6_19 and O7_20
DOCKED: REMARK 4 A between atoms: O7_20 and C8_21
DOCKED: REMARK 5 A between atoms: N21_28 and C26_30
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C13 1FN A1401 20.069 14.619 56.509 -0.40 +0.07 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.319 17.047 56.586 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.132 15.900 55.830 -0.39 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 20.170 14.505 57.916 -0.40 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 20.344 15.744 58.648 -0.46 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.423 17.022 58.000 -0.50 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 19.919 13.414 55.837 -0.26 -0.12 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 20.114 13.202 58.482 -0.41 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.342 12.684 59.105 -0.37 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 21.119 11.623 60.135 -0.37 +0.01 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.921 10.956 60.694 -0.35 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 22.256 11.122 60.749 -0.56 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 20.513 10.035 61.668 -0.42 +0.02 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 21.945 10.178 61.681 -0.59 -0.07 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 22.601 9.670 62.275 -0.15 +0.02 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.488 11.575 60.436 -0.68 -0.10 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.778 12.565 59.482 -0.47 +0.01 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 24.277 11.164 60.935 -0.13 +0.09 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.682 13.130 58.791 -0.49 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.417 18.265 56.016 -0.44 -0.06 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.703 18.653 54.688 -0.41 +0.04 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.795 17.925 53.705 -0.40 -0.12 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.256 19.042 56.657 -0.15 +0.04 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.859 20.093 54.496 -0.36 -0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.608 20.641 53.245 -0.35 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.689 22.030 53.001 -0.39 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 21.046 22.945 54.010 -0.40 -0.02 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.317 22.460 55.224 -0.43 +0.02 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.246 21.034 55.613 -0.42 +0.02 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.501 20.677 56.819 -0.89 -0.09 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.661 23.345 56.209 -0.50 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 23.000 23.387 56.816 -0.60 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.350 24.297 57.879 -0.64 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.250 25.129 58.254 -0.67 +0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 20.932 25.123 57.716 -0.58 -0.01 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.602 25.892 59.171 -0.39 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.626 24.211 56.667 -0.53 -0.01 +0.032 A
DOCKED: ENDBRANCH 28 31
DOCKED: ENDBRANCH 21 24
DOCKED: ENDBRANCH 2 20
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 8 / 100
Time taken for this run: 0.005s
DOCKED: MODEL 8
DOCKED: USER Run = 8
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -10.43 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -11.92 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -11.78 kcal/mol
DOCKED: USER Electrostatic Energy = -0.14 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.39 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.39 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: REMARK 5 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK 1 A between atoms: C18_2 and C17_3
DOCKED: REMARK I between atoms: C17_3 and N15_25
DOCKED: REMARK 2 A between atoms: C11_8 and N15_25
DOCKED: REMARK 3 A between atoms: C6_19 and O7_20
DOCKED: REMARK 4 A between atoms: O7_20 and C8_21
DOCKED: REMARK 5 A between atoms: N21_28 and C26_30
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C13 1FN A1401 20.691 15.893 58.159 -0.44 +0.04 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.433 17.267 56.157 -0.45 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.759 17.185 57.501 -0.43 +0.02 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 20.324 14.714 57.469 -0.40 +0.04 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 20.014 14.866 56.061 -0.39 +0.02 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.062 16.133 55.390 -0.40 +0.02 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 20.965 15.716 59.508 -0.23 -0.05 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 20.270 13.501 58.209 -0.41 -0.09 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.526 13.016 58.803 -0.39 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 21.353 11.967 59.855 -0.36 +0.01 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 20.186 11.287 60.459 -0.35 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 22.517 11.498 60.442 -0.56 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 20.823 10.391 61.429 -0.44 +0.02 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 22.252 10.562 61.397 -0.62 -0.10 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 22.935 10.077 61.979 -0.11 +0.05 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.730 11.969 60.086 -0.67 -0.07 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.973 12.950 59.109 -0.35 +0.01 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 24.541 11.581 60.568 -0.42 +0.04 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.846 13.482 58.443 -0.50 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.446 18.440 55.494 -0.39 -0.05 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 21.285 18.919 54.462 -0.43 +0.04 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 22.130 18.285 53.837 -0.42 -0.06 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 19.724 19.098 55.788 -0.39 -0.05 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 21.065 20.317 54.099 -0.35 -0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.699 20.629 52.795 -0.35 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.420 21.952 52.388 -0.38 -0.01 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 20.510 23.041 53.276 -0.39 -0.03 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 20.878 22.790 54.534 -0.38 +0.05 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.175 21.451 55.091 -0.42 -0.00 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.495 21.318 56.326 -0.69 -0.04 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 20.964 23.844 55.403 -0.44 -0.01 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 22.189 24.169 56.149 -0.50 -0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 22.267 25.260 57.091 -0.55 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 21.027 25.961 57.199 -0.52 -0.01 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 19.808 25.685 56.516 -0.52 -0.01 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 21.146 26.888 58.020 -0.36 +0.00 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 19.772 24.601 55.594 -0.40 -0.01 +0.032 A
DOCKED: ENDBRANCH 28 31
DOCKED: ENDBRANCH 21 24
DOCKED: ENDBRANCH 2 20
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 9 / 100
Time taken for this run: 0.005s
DOCKED: MODEL 9
DOCKED: USER Run = 9
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -11.01 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.50 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.30 kcal/mol
DOCKED: USER Electrostatic Energy = -0.19 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.90 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.90 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: REMARK 5 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK 1 A between atoms: C18_2 and C17_3
DOCKED: REMARK I between atoms: C17_3 and N15_25
DOCKED: REMARK 2 A between atoms: C11_8 and N15_25
DOCKED: REMARK 3 A between atoms: C6_19 and O7_20
DOCKED: REMARK 4 A between atoms: O7_20 and C8_21
DOCKED: REMARK 5 A between atoms: N21_28 and C26_30
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C13 1FN A1401 20.019 14.530 56.610 -0.40 +0.07 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.283 16.957 56.551 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.084 15.772 55.861 -0.40 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 20.130 14.494 58.020 -0.40 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 20.316 15.770 58.682 -0.46 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.397 17.010 57.964 -0.50 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 19.858 13.291 56.006 -0.25 -0.11 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 20.071 13.224 58.658 -0.41 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.318 12.704 59.241 -0.33 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 21.126 11.642 60.276 -0.36 +0.01 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.945 10.976 60.871 -0.35 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 22.281 11.139 60.853 -0.57 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 20.566 10.052 61.826 -0.44 +0.02 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 21.998 10.194 61.794 -0.60 -0.07 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 22.672 9.685 62.366 -0.19 +0.02 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.503 11.591 60.502 -0.68 -0.11 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.763 12.582 59.541 -0.49 +0.01 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 24.307 11.178 60.976 -0.14 +0.10 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.647 13.149 58.885 -0.50 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.383 18.141 55.914 -0.43 -0.06 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.715 18.456 54.577 -0.43 +0.06 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.859 17.674 53.643 -0.41 -0.14 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.184 18.952 56.501 -0.18 +0.03 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.856 19.885 54.307 -0.35 +0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.685 20.349 53.008 -0.34 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.755 21.722 52.684 -0.39 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 21.018 22.706 53.656 -0.40 -0.02 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.210 22.303 54.914 -0.42 +0.02 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.140 20.902 55.387 -0.42 +0.01 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.313 20.627 56.627 -0.87 -0.09 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.462 23.256 55.864 -0.47 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 22.736 23.341 56.593 -0.57 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 22.988 24.324 57.618 -0.64 +0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 21.862 25.179 57.826 -0.65 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 20.602 25.135 57.165 -0.57 -0.01 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.129 26.006 58.717 -0.38 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.393 24.151 56.157 -0.47 -0.01 +0.032 A
DOCKED: ENDBRANCH 28 31
DOCKED: ENDBRANCH 21 24
DOCKED: ENDBRANCH 2 20
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 10 / 100
Time taken for this run: 0.005s
DOCKED: MODEL 10
DOCKED: USER Run = 10
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -10.97 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.46 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.27 kcal/mol
DOCKED: USER Electrostatic Energy = -0.19 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.93 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.93 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: REMARK 5 active torsions:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK 1 A between atoms: C18_2 and C17_3
DOCKED: REMARK I between atoms: C17_3 and N15_25
DOCKED: REMARK 2 A between atoms: C11_8 and N15_25
DOCKED: REMARK 3 A between atoms: C6_19 and O7_20
DOCKED: REMARK 4 A between atoms: O7_20 and C8_21
DOCKED: REMARK 5 A between atoms: N21_28 and C26_30
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C13 1FN A1401 20.084 14.340 56.548 -0.40 +0.07 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.193 16.778 56.624 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.208 15.616 55.869 -0.35 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 19.926 14.244 57.951 -0.40 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 19.898 15.497 58.679 -0.45 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.031 16.772 58.034 -0.54 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 20.124 13.123 55.882 -0.26 -0.11 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 19.832 12.945 58.521 -0.42 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.007 12.441 59.249 -0.34 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 20.698 11.429 60.307 -0.35 +0.00 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.455 10.802 60.810 -0.34 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 21.783 10.943 61.018 -0.53 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 19.965 9.918 61.862 -0.38 +0.01 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 21.394 10.045 61.967 -0.53 -0.05 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 22.000 9.556 62.626 -0.18 +0.00 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.039 11.367 60.772 -0.66 -0.12 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.408 12.311 59.798 -0.55 +0.02 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 23.786 10.969 61.342 -0.04 +0.13 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.371 12.856 59.010 -0.44 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.333 17.994 56.060 -0.44 -0.06 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.560 18.380 54.719 -0.41 +0.06 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.543 17.660 53.726 -0.42 -0.16 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.264 18.772 56.716 -0.10 +0.04 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.797 19.809 54.531 -0.36 +0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.596 20.370 53.276 -0.34 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.756 21.752 53.033 -0.39 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 21.146 22.647 54.048 -0.40 -0.01 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.371 22.148 55.266 -0.44 +0.01 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.217 20.728 55.654 -0.42 +0.03 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.433 20.359 56.863 -0.96 -0.10 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.747 23.015 56.256 -0.50 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 23.085 23.001 56.866 -0.60 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.468 23.891 57.935 -0.65 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.400 24.763 58.312 -0.67 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 21.084 24.812 57.771 -0.62 -0.00 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.779 25.507 59.234 -0.41 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.745 23.918 56.716 -0.51 -0.00 +0.032 A
DOCKED: ENDBRANCH 28 31
DOCKED: ENDBRANCH 21 24
DOCKED: ENDBRANCH 2 20
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 11 / 100
Time taken for this run: 0.005s
DOCKED: MODEL 11
DOCKED: USER Run = 11
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -11.30 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.79 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.59 kcal/mol
DOCKED: USER Electrostatic Energy = -0.20 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.21 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.21 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: REMARK 5 active torsions: