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ocladock_cpu_3ce3_nrun100.dlg
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ocladock_cpu_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_cpu_16wi -ffile input/3ce3/derived/3ce3_protein.maps.fld -lfile input/3ce3/derived/3ce3_ligand.pdbqt -nrun 100 -resnam ocladock_cpu_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: 23.758s
DOCKED: MODEL 1
DOCKED: USER Run = 1
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -10.20 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -11.70 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -11.77 kcal/mol
DOCKED: USER Electrostatic Energy = +0.07 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.60 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.60 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 21.268 20.971 53.852 -0.35 -0.01 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 21.106 19.094 55.406 -0.43 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.985 19.571 54.111 -0.35 +0.00 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 21.684 21.857 54.874 -0.39 -0.00 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 21.809 21.290 56.202 -0.42 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 21.524 19.913 56.487 -0.40 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 21.142 21.548 52.597 -0.24 +0.04 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 21.918 23.214 54.521 -0.49 +0.02 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.333 24.248 55.389 -0.46 -0.01 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 20.064 24.849 54.874 -0.42 -0.01 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.238 24.646 53.662 -0.37 -0.04 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 19.494 25.834 55.664 -0.50 -0.05 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 18.154 25.611 53.869 -0.37 -0.11 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 18.356 26.329 55.099 -0.55 +0.29 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 17.761 27.067 55.477 -0.63 -0.15 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 20.060 26.229 56.823 -0.53 +0.09 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 21.246 25.713 57.372 -0.59 -0.01 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 19.586 26.965 57.347 -0.01 -0.03 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 21.897 24.691 56.644 -0.54 -0.00 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.830 17.812 55.720 -0.43 -0.08 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.192 17.245 56.846 -0.55 +0.07 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 19.613 17.838 57.750 -0.69 -0.05 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 21.135 17.134 55.022 -0.01 +0.07 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.209 15.784 56.881 -0.43 +0.04 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 19.695 15.074 55.804 -0.41 +0.01 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 19.726 13.663 55.747 -0.38 +0.01 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 20.268 12.886 56.790 -0.42 +0.04 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 20.755 13.526 57.855 -0.38 -0.09 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 20.802 14.996 58.026 -0.40 +0.07 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.318 15.510 59.081 -0.49 -0.06 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.285 12.776 58.869 -0.38 +0.01 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 22.714 12.796 59.216 -0.48 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.278 11.978 60.262 -0.61 +0.02 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.288 11.167 60.898 -0.57 +0.03 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 20.898 11.094 60.596 -0.40 +0.01 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.822 10.483 61.789 -0.36 -0.08 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.380 11.918 59.558 -0.35 +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: 23.758s
DOCKED: MODEL 2
DOCKED: USER Run = 2
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -10.96 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 = -0.94 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 20.072 14.312 56.540 -0.40 +0.07 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.215 16.750 56.589 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.199 15.580 55.845 -0.34 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 19.941 14.233 57.946 -0.40 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 19.945 15.493 58.662 -0.45 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.083 16.760 58.001 -0.54 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 20.081 13.088 55.886 -0.26 -0.11 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 19.841 12.941 58.532 -0.42 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.014 12.439 59.264 -0.34 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 20.713 11.369 60.265 -0.37 +0.00 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.479 10.682 60.708 -0.34 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 21.796 10.883 60.980 -0.53 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 19.993 9.765 61.730 -0.38 +0.01 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 21.414 9.930 61.876 -0.53 -0.05 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 22.021 9.429 62.526 -0.13 +0.00 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.044 11.357 60.784 -0.66 -0.12 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.405 12.356 59.864 -0.60 +0.02 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 23.790 10.955 61.352 -0.04 +0.13 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.369 12.907 59.077 -0.46 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.361 17.958 56.009 -0.44 -0.07 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.571 18.326 54.661 -0.42 +0.06 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.531 17.596 53.676 -0.43 -0.17 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.310 18.744 56.658 -0.10 +0.04 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.822 19.751 54.453 -0.36 +0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.661 20.289 53.183 -0.34 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.835 21.665 52.920 -0.39 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 21.201 22.577 53.929 -0.40 -0.01 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.387 22.100 55.162 -0.44 +0.01 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.214 20.689 55.571 -0.42 +0.02 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.392 20.341 56.793 -0.97 -0.10 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.739 22.983 56.147 -0.49 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 23.060 22.978 56.792 -0.58 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.417 23.886 57.854 -0.67 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.342 24.765 58.189 -0.67 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 21.040 24.807 57.613 -0.62 -0.00 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.698 25.525 59.108 -0.41 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.727 23.895 56.565 -0.50 -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: 3 / 100
Time taken for this run: 23.758s
DOCKED: MODEL 3
DOCKED: USER Run = 3
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -10.99 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.49 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 = -0.93 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 20.062 14.482 56.639 -0.40 +0.07 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.266 16.915 56.639 -0.47 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.136 15.739 55.918 -0.38 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 20.095 14.421 58.052 -0.40 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 20.212 15.688 58.746 -0.45 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.300 16.943 58.056 -0.52 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 19.966 13.251 56.005 -0.26 -0.11 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 20.034 13.138 58.663 -0.41 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.268 12.623 59.277 -0.33 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 21.051 11.660 60.400 -0.31 +0.01 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.855 11.091 61.060 -0.34 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 22.195 11.166 61.006 -0.57 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 20.454 10.229 62.084 -0.44 +0.02 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 21.890 10.314 62.026 -0.60 -0.06 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 22.552 9.831 62.633 -0.35 +0.01 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.427 11.541 60.607 -0.69 -0.11 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.712 12.437 59.562 -0.46 +0.01 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 24.222 11.141 61.106 -0.04 +0.12 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.608 12.987 58.872 -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 20.370 18.113 56.030 -0.44 -0.06 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.587 18.456 54.676 -0.40 +0.05 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.594 17.700 53.710 -0.42 -0.15 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.276 18.913 56.657 -0.13 +0.04 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.782 19.884 54.435 -0.36 +0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.555 20.394 53.162 -0.34 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.673 21.770 52.870 -0.39 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 21.044 22.712 53.850 -0.39 -0.02 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.291 22.264 55.082 -0.43 +0.02 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.182 20.855 55.522 -0.42 +0.02 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.416 20.535 56.741 -0.91 -0.09 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.648 23.175 56.039 -0.49 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 22.985 23.211 56.651 -0.58 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.348 24.150 57.684 -0.64 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.263 25.016 58.025 -0.66 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 20.947 25.018 57.481 -0.60 -0.01 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.626 25.803 58.918 -0.40 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.629 24.077 56.461 -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: 4 / 100
Time taken for this run: 23.758s
DOCKED: MODEL 4
DOCKED: USER Run = 4
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -10.85 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.34 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.10 kcal/mol
DOCKED: USER Electrostatic Energy = -0.24 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 19.983 14.312 56.404 -0.40 +0.07 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.044 16.753 56.409 -0.47 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.030 15.572 55.685 -0.39 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 19.928 14.253 57.817 -0.40 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 19.926 15.524 58.512 -0.46 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 19.985 16.783 57.825 -0.54 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 20.000 13.078 55.770 -0.26 -0.11 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 19.903 12.968 58.426 -0.42 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.097 12.556 59.181 -0.34 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 20.824 11.626 60.321 -0.32 +0.01 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.602 11.010 60.886 -0.34 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 21.927 11.228 61.058 -0.53 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 20.144 10.229 62.001 -0.40 +0.01 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 21.570 10.401 62.081 -0.56 -0.06 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 22.194 9.984 62.772 -0.38 +0.00 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.170 11.664 60.765 -0.64 -0.12 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.505 12.533 59.714 -0.55 +0.01 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 23.931 11.333 61.358 -0.00 +0.13 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.447 12.986 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 20.117 17.956 55.804 -0.37 -0.06 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.286 18.308 54.446 -0.34 +0.07 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.266 17.557 53.475 -0.46 -0.20 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.038 18.751 56.438 -0.20 +0.02 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.459 19.739 54.206 -0.29 -0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.191 20.253 52.944 -0.34 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.288 21.631 52.655 -0.37 -0.01 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 20.678 22.572 53.628 -0.38 -0.02 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 20.965 22.120 54.851 -0.41 +0.03 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 20.882 20.708 55.286 -0.39 +0.00 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.155 20.384 56.497 -0.96 -0.09 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.342 23.030 55.801 -0.46 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 20.433 24.060 56.327 -0.48 -0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 20.841 25.041 57.303 -0.59 -0.01 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.211 24.883 57.678 -0.64 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 23.141 23.919 57.193 -0.61 +0.00 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.514 25.749 58.518 -0.40 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 22.698 22.967 56.232 -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: 5 / 100
Time taken for this run: 23.758s
DOCKED: MODEL 5
DOCKED: USER Run = 5
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 = -0.17 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.87 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.87 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 20.306 14.389 56.670 -0.39 +0.06 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.285 16.831 56.691 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.395 15.655 55.966 -0.31 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 20.089 14.316 58.066 -0.40 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 19.963 15.581 58.762 -0.45 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.060 16.847 58.091 -0.55 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 20.438 13.161 56.036 -0.26 -0.10 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 20.036 13.027 58.663 -0.41 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.258 12.536 59.319 -0.33 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 21.020 11.597 60.458 -0.32 +0.01 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.812 11.033 61.102 -0.34 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 22.151 11.125 61.104 -0.56 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 20.391 10.199 62.159 -0.43 +0.01 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 21.827 10.295 62.136 -0.59 -0.06 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 22.477 9.831 62.769 -0.43 -0.00 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.391 11.501 60.727 -0.65 -0.12 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.694 12.375 59.670 -0.48 +0.01 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 24.175 11.118 61.255 +0.04 +0.14 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.605 12.901 58.940 -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 20.388 18.040 56.104 -0.45 -0.06 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.573 18.407 54.752 -0.40 +0.05 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.543 17.671 53.771 -0.42 -0.15 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.321 18.827 56.749 -0.09 +0.04 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.779 19.837 54.534 -0.36 +0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.525 20.375 53.279 -0.34 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.652 21.756 53.011 -0.38 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 21.061 22.673 53.999 -0.39 -0.02 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.336 22.197 55.215 -0.44 +0.01 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.221 20.780 55.629 -0.42 +0.02 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.484 20.433 56.835 -0.96 -0.09 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.731 23.084 56.179 -0.50 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 23.033 23.002 56.859 -0.60 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.433 23.917 57.900 -0.66 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.420 24.886 58.177 -0.67 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 21.139 25.006 57.566 -0.62 -0.00 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.811 25.648 59.079 -0.41 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.783 24.084 56.541 -0.52 -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: 23.758s
DOCKED: MODEL 6
DOCKED: USER Run = 6
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 = -0.21 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.24 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.24 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 19.739 14.047 56.190 -0.41 +0.08 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 19.927 16.476 56.365 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 19.915 15.345 55.564 -0.36 +0.05 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 19.558 13.902 57.586 -0.39 +0.04 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 19.561 15.125 58.363 -0.42 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 19.746 16.419 57.771 -0.54 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 19.747 12.856 55.477 -0.25 -0.12 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 19.412 12.585 58.103 -0.42 -0.09 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 20.233 12.224 59.270 -0.35 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 21.678 12.591 59.153 -0.39 +0.01 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 22.500 13.246 58.111 -0.42 +0.02 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 22.480 12.254 60.232 -0.50 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 23.831 13.242 58.727 -0.51 +0.02 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 23.777 12.612 60.020 -0.64 -0.04 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 24.561 12.463 60.655 -0.63 -0.02 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 21.981 11.624 61.316 -0.52 -0.10 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 20.639 11.249 61.499 -0.34 +0.02 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 22.634 11.402 62.068 -0.08 +0.06 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 19.738 11.563 60.457 -0.29 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.116 17.707 55.852 -0.43 -0.07 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.830 18.144 54.713 -0.45 +0.07 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 21.339 17.445 53.842 -0.41 -0.13 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 19.664 18.456 56.377 -0.18 +0.00 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.916 19.595 54.569 -0.36 +0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.558 20.179 53.361 -0.33 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.567 21.578 53.168 -0.37 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 20.956 22.469 54.187 -0.39 -0.02 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.329 21.950 55.359 -0.45 +0.00 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.341 20.509 55.695 -0.43 +0.03 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.692 20.118 56.865 -0.99 -0.09 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.704 22.812 56.354 -0.50 +0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 23.030 22.773 56.988 -0.59 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.412 23.659 58.061 -0.67 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.356 24.553 58.417 -0.67 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 21.051 24.627 57.852 -0.61 -0.00 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.734 25.293 59.343 -0.41 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.713 23.737 56.794 -0.48 -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: 23.758s
DOCKED: MODEL 7
DOCKED: USER Run = 7
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -11.09 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.58 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.33 kcal/mol
DOCKED: USER Electrostatic Energy = -0.24 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.57 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.57 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 19.906 14.062 56.072 -0.40 +0.08 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 19.984 16.494 56.273 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.098 15.369 55.472 -0.29 +0.05 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 19.583 13.901 57.440 -0.39 +0.04 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 19.458 15.117 58.217 -0.41 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 19.656 16.421 57.651 -0.54 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 20.034 12.877 55.360 -0.25 -0.12 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 19.433 12.576 57.935 -0.42 -0.09 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 20.196 12.215 59.140 -0.37 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 21.649 12.566 59.087 -0.39 +0.01 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 22.525 13.204 58.078 -0.40 +0.02 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 22.397 12.229 60.203 -0.49 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 23.826 13.192 58.754 -0.51 +0.02 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 23.707 12.573 60.047 -0.64 -0.05 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 24.459 12.420 60.719 -0.59 -0.00 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 21.843 11.614 61.268 -0.50 -0.10 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 20.490 11.254 61.393 -0.32 +0.02 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 22.459 11.390 62.050 -0.07 +0.06 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 19.641 11.568 60.308 -0.32 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.180 17.736 55.786 -0.42 -0.08 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.497 18.188 54.485 -0.42 +0.08 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.531 17.523 53.455 -0.43 -0.19 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.081 18.479 56.478 -0.12 +0.02 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.770 19.620 54.390 -0.35 +0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.595 20.264 53.171 -0.33 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.790 21.654 53.019 -0.38 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 21.189 22.474 54.092 -0.39 -0.01 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.389 21.894 55.278 -0.45 +0.00 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.198 20.456 55.573 -0.42 +0.03 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.392 20.006 56.758 -1.07 -0.09 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.774 22.686 56.325 -0.50 +0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 23.052 22.514 57.032 -0.54 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.441 23.328 58.158 -0.62 -0.01 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.442 24.295 58.488 -0.63 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 21.183 24.498 57.853 -0.61 -0.00 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.823 24.969 59.462 -0.41 -0.00 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.838 23.676 56.743 -0.50 -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: 8 / 100
Time taken for this run: 23.758s
DOCKED: MODEL 8
DOCKED: USER Run = 8
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -10.95 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.44 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.24 kcal/mol
DOCKED: USER Electrostatic Energy = -0.20 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.88 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.88 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 20.255 14.514 56.507 -0.38 +0.07 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.302 16.956 56.465 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 20.331 15.760 55.765 -0.31 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 20.131 14.483 57.916 -0.40 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 20.086 15.768 58.585 -0.47 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.172 17.013 57.876 -0.53 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 20.311 13.268 55.900 -0.26 -0.11 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 20.083 13.211 58.550 -0.41 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 21.324 12.716 59.165 -0.35 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 21.125 11.681 60.226 -0.34 +0.01 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.941 11.022 60.822 -0.35 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 22.275 11.202 60.833 -0.57 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 20.554 10.129 61.809 -0.43 +0.02 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 21.985 10.281 61.794 -0.60 -0.07 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 22.654 9.793 62.390 -0.21 +0.02 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 23.498 11.655 60.487 -0.68 -0.10 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.766 12.621 59.503 -0.50 +0.01 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 24.298 11.261 60.984 -0.15 +0.09 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.655 13.161 58.817 -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 20.398 18.146 55.840 -0.43 -0.06 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.679 18.473 54.494 -0.42 +0.06 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.767 17.701 53.545 -0.41 -0.15 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.240 18.952 56.445 -0.17 +0.03 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.836 19.903 54.236 -0.35 +0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.690 20.378 52.939 -0.34 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.777 21.752 52.626 -0.39 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 21.034 22.727 53.610 -0.40 -0.02 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.202 22.313 54.868 -0.41 +0.02 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.114 20.909 55.328 -0.42 +0.01 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.265 20.623 56.569 -0.87 -0.08 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.449 23.256 55.828 -0.47 -0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 20.469 24.284 56.210 -0.50 -0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 20.744 25.300 57.197 -0.58 -0.02 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.061 25.177 57.738 -0.64 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 23.056 24.216 57.397 -0.61 +0.00 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.248 26.073 58.581 -0.38 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 22.745 23.230 56.419 -0.55 +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: 9 / 100
Time taken for this run: 23.758s
DOCKED: MODEL 9
DOCKED: USER Run = 9
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -10.92 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.41 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.22 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 19.750 14.296 56.539 -0.41 +0.07 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.196 16.697 56.603 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 19.903 15.567 55.855 -0.42 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 19.868 14.178 57.944 -0.39 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 20.156 15.399 58.669 -0.44 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.324 16.666 58.015 -0.50 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 19.491 13.106 55.874 -0.26 -0.11 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 19.719 12.884 58.516 -0.42 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 20.825 12.381 59.345 -0.33 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 20.401 11.537 60.505 -0.27 +0.00 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.096 11.080 61.031 -0.33 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 21.420 11.058 61.313 -0.49 +0.02 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 19.498 10.295 62.203 -0.35 +0.01 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 20.929 10.319 62.348 -0.49 -0.04 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 21.473 9.869 63.084 -0.23 -0.01 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 22.715 11.345 61.066 -0.63 -0.12 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.190 12.127 60.000 -0.57 +0.02 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 23.408 10.963 61.709 -0.04 +0.12 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.226 12.653 59.110 -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 20.380 17.901 56.027 -0.45 -0.07 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.696 18.261 54.698 -0.44 +0.07 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.741 17.524 53.719 -0.41 -0.16 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.271 18.692 56.663 -0.10 +0.03 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.953 19.686 54.499 -0.36 +0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.834 20.225 53.225 -0.33 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 21.017 21.602 52.969 -0.39 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 21.348 22.513 53.991 -0.40 -0.01 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.494 22.035 55.228 -0.44 +0.00 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.308 20.623 55.630 -0.42 +0.03 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.446 20.274 56.857 -1.00 -0.10 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.813 22.917 56.225 -0.50 +0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 23.105 22.898 56.927 -0.60 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.427 23.806 58.001 -0.67 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.348 24.699 58.286 -0.67 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 21.073 24.754 57.655 -0.62 -0.00 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.673 25.458 59.217 -0.41 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.795 23.842 56.597 -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: 10 / 100
Time taken for this run: 23.758s
DOCKED: MODEL 10
DOCKED: USER Run = 10
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -10.84 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -12.33 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -12.13 kcal/mol
DOCKED: USER Electrostatic Energy = -0.20 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.86 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.86 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 19.400 14.363 56.629 -0.42 +0.07 +0.152 A
DOCKED: HETATM 2 C11 1FN A1401 20.165 16.682 56.608 -0.46 +0.01 +0.038 A
DOCKED: HETATM 3 C12 1FN A1401 19.494 15.652 55.969 -0.47 +0.04 +0.074 A
DOCKED: HETATM 4 C8 1FN A1401 19.951 14.131 57.911 -0.39 +0.03 +0.114 A
DOCKED: HETATM 5 C9 1FN A1401 20.622 15.255 58.534 -0.42 +0.01 +0.043 A
DOCKED: HETATM 6 C10 1FN A1401 20.740 16.536 57.897 -0.42 +0.01 +0.032 A
DOCKED: HETATM 7 F14 1FN A1401 18.779 13.263 56.055 -0.26 -0.11 -0.203 F
DOCKED: ENDROOT
DOCKED: BRANCH 4 8
DOCKED: HETATM 8 O7 1FN A1401 19.821 12.827 58.464 -0.42 -0.08 -0.307 OA
DOCKED: BRANCH 8 9
DOCKED: HETATM 9 C6 1FN A1401 20.895 12.361 59.355 -0.33 +0.02 +0.087 A
DOCKED: HETATM 10 C1 1FN A1401 20.423 11.634 60.574 -0.22 +0.00 +0.021 A
DOCKED: HETATM 11 C27 1FN A1401 19.093 11.267 61.111 -0.33 +0.01 +0.065 A
DOCKED: HETATM 12 C2 1FN A1401 21.410 11.192 61.439 -0.47 +0.03 +0.110 A
DOCKED: HETATM 13 C28 1FN A1401 19.448 10.573 62.353 -0.35 +0.02 +0.126 A
DOCKED: HETATM 14 N29 1FN A1401 20.877 10.562 62.524 -0.50 -0.05 -0.376 N
DOCKED: HETATM 15 H29 1FN A1401 21.392 10.159 63.307 -0.33 -0.01 +0.161 HD
DOCKED: HETATM 16 N3 1FN A1401 22.718 11.415 61.195 -0.62 -0.12 -0.352 N
DOCKED: HETATM 17 C4 1FN A1401 23.238 12.087 60.075 -0.58 +0.02 +0.092 A
DOCKED: HETATM 18 H3 1FN A1401 23.387 11.066 61.881 -0.02 +0.13 +0.166 HD
DOCKED: HETATM 19 C5 1FN A1401 22.308 12.565 59.126 -0.39 +0.01 +0.055 A
DOCKED: ENDBRANCH 8 9
DOCKED: ENDBRANCH 4 8
DOCKED: BRANCH 2 20
DOCKED: HETATM 20 N15 1FN A1401 20.315 17.894 56.038 -0.44 -0.07 -0.323 N
DOCKED: HETATM 21 C17 1FN A1401 20.568 18.270 54.700 -0.42 +0.06 +0.261 C
DOCKED: HETATM 22 O19 1FN A1401 20.573 17.543 53.712 -0.42 -0.17 -0.267 OA
DOCKED: HETATM 23 H15 1FN A1401 20.230 18.677 56.687 -0.10 +0.03 +0.169 HD
DOCKED: BRANCH 21 24
DOCKED: HETATM 24 C18 1FN A1401 20.807 19.699 54.505 -0.36 +0.00 +0.100 A
DOCKED: HETATM 25 C24 1FN A1401 20.633 20.249 53.242 -0.33 -0.00 +0.024 A
DOCKED: HETATM 26 C23 1FN A1401 20.795 21.629 52.992 -0.38 -0.00 +0.019 A
DOCKED: HETATM 27 C22 1FN A1401 21.160 22.533 54.009 -0.40 -0.01 +0.100 A
DOCKED: HETATM 28 N21 1FN A1401 21.358 22.045 55.235 -0.44 +0.01 -0.289 N
DOCKED: HETATM 29 C20 1FN A1401 21.199 20.627 55.631 -0.42 +0.03 +0.268 A
DOCKED: HETATM 30 O25 1FN A1401 21.387 20.268 56.847 -0.99 -0.10 -0.267 OA
DOCKED: BRANCH 28 31
DOCKED: HETATM 31 C26 1FN A1401 21.709 22.920 56.227 -0.50 +0.00 +0.038 A
DOCKED: HETATM 32 C30 1FN A1401 23.022 22.894 56.889 -0.60 +0.00 +0.010 A
DOCKED: HETATM 33 C31 1FN A1401 23.378 23.794 57.959 -0.68 -0.00 +0.099 A
DOCKED: HETATM 34 C32 1FN A1401 22.311 24.688 58.282 -0.67 -0.00 +0.097 A
DOCKED: HETATM 35 C33 1FN A1401 21.017 24.749 57.690 -0.62 -0.00 +0.040 A
DOCKED: HETATM 36 F35 1FN A1401 22.666 25.440 59.208 -0.41 -0.01 -0.211 F
DOCKED: HETATM 37 C34 1FN A1401 20.705 23.845 56.635 -0.49 -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: 23.758s
DOCKED: MODEL 11
DOCKED: USER Run = 11
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -9.87 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -11.36 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -11.45 kcal/mol
DOCKED: USER Electrostatic Energy = +0.09 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.52 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.52 kcal/mol
DOCKED: USER
DOCKED: USER
DOCKED: REMARK 5 active torsions: