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ocladock_gpu_1stp_nrun100.dlg
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ocladock_gpu_1stp_nrun100.dlg
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**********************************************************
** OCLADOCK AUTODOCKTOOLS-COMPATIBLE DLG FILE **
**********************************************************
DOCKING PARAMETERS
________________________
Ligand file: input/1stp/derived/1stp_ligand.pdbqt
Grid fld file: input/1stp/derived/1stp_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/1stp/derived/1stp_protein.maps.fld -lfile input/1stp/derived/1stp_ligand.pdbqt -nrun 100 -resnam ocladock_gpu_1stp_nrun100
GRID PARAMETERS
________________________
Receptor name: 1stp_protein
Number of grid points (x, y, z): 25, 23, 33
Grid size (x, y, z): 9.000000, 8.250000, 12.000000A
Grid spacing: 0.375000A
LIGAND PARAMETERS
________________________
Ligand name: input/1stp/derived/1stp_ligand
Number of atoms: 18
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 1stp_protein.maps.fld
DPF> move input/1stp/derived/1stp_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: C11_1 and C10_4
INPUT-LIGAND-PDBQT: REMARK 2 A between atoms: C10_4 and C9_5
INPUT-LIGAND-PDBQT: REMARK 3 A between atoms: C9_5 and C8_6
INPUT-LIGAND-PDBQT: REMARK 4 A between atoms: C8_6 and C7_7
INPUT-LIGAND-PDBQT: REMARK 5 A between atoms: C7_7 and C2_8
INPUT-LIGAND-PDBQT: ROOT
INPUT-LIGAND-PDBQT: HETATM 1 C11 BTN A 300 9.051 4.576 -14.459 1.00 21.57 0.172 C
INPUT-LIGAND-PDBQT: HETATM 2 O11 BTN A 300 8.147 5.373 -14.172 1.00 21.65 -0.648 OA
INPUT-LIGAND-PDBQT: HETATM 3 O12 BTN A 300 8.697 3.498 -15.132 1.00 22.67 -0.648 OA
INPUT-LIGAND-PDBQT: ENDROOT
INPUT-LIGAND-PDBQT: BRANCH 1 4
INPUT-LIGAND-PDBQT: HETATM 4 C10 BTN A 300 10.321 4.413 -13.702 1.00 20.77 0.113 C
INPUT-LIGAND-PDBQT: BRANCH 4 5
INPUT-LIGAND-PDBQT: HETATM 5 C9 BTN A 300 10.215 3.247 -12.658 1.00 20.09 0.010 C
INPUT-LIGAND-PDBQT: BRANCH 5 6
INPUT-LIGAND-PDBQT: HETATM 6 C8 BTN A 300 11.487 2.972 -11.964 1.00 19.24 0.002 C
INPUT-LIGAND-PDBQT: BRANCH 6 7
INPUT-LIGAND-PDBQT: HETATM 7 C7 BTN A 300 11.627 1.558 -11.402 1.00 18.33 0.017 C
INPUT-LIGAND-PDBQT: BRANCH 7 8
INPUT-LIGAND-PDBQT: HETATM 8 C2 BTN A 300 10.923 1.086 -10.195 1.00 17.74 0.072 C
INPUT-LIGAND-PDBQT: HETATM 9 S1 BTN A 300 10.884 2.103 -8.662 1.00 16.59 -0.160 SA
INPUT-LIGAND-PDBQT: HETATM 10 C6 BTN A 300 10.299 0.620 -7.760 1.00 17.06 0.101 C
INPUT-LIGAND-PDBQT: HETATM 11 C5 BTN A 300 11.142 -0.543 -8.274 1.00 17.47 0.119 A
INPUT-LIGAND-PDBQT: HETATM 12 N1 BTN A 300 12.443 -0.631 -7.613 1.00 17.73 -0.336 N
INPUT-LIGAND-PDBQT: HETATM 13 C4 BTN A 300 11.513 -0.265 -9.727 1.00 17.65 0.123 A
INPUT-LIGAND-PDBQT: HETATM 14 C3 BTN A 300 13.467 -0.443 -8.453 1.00 17.95 0.316 A
INPUT-LIGAND-PDBQT: HETATM 15 H1 BTN A 300 12.558 -0.816 -6.617 1.00 0.00 0.164 HD
INPUT-LIGAND-PDBQT: HETATM 16 O3 BTN A 300 14.692 -0.446 -8.205 1.00 17.93 -0.247 OA
INPUT-LIGAND-PDBQT: HETATM 17 N2 BTN A 300 12.974 -0.237 -9.695 1.00 17.92 -0.335 N
INPUT-LIGAND-PDBQT: HETATM 18 H2 BTN A 300 13.556 -0.080 -10.517 1.00 0.00 0.164 HD
INPUT-LIGAND-PDBQT: ENDBRANCH 7 8
INPUT-LIGAND-PDBQT: ENDBRANCH 6 7
INPUT-LIGAND-PDBQT: ENDBRANCH 5 6
INPUT-LIGAND-PDBQT: ENDBRANCH 4 5
INPUT-LIGAND-PDBQT: ENDBRANCH 1 4
INPUT-LIGAND-PDBQT: TORSDOF 5
FINAL DOCKED STATE:
________________________
Run: 1 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 1
DOCKED: USER Run = 1
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -7.40 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -8.89 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -8.29 kcal/mol
DOCKED: USER Electrostatic Energy = -0.60 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.18 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.18 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: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 9.056 5.040 -14.257 -0.59 +0.04 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 7.969 4.952 -13.668 -1.00 -0.18 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 9.011 5.087 -15.575 -0.50 -0.20 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 10.361 4.566 -13.723 -0.69 +0.01 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 10.159 3.461 -12.629 -0.57 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 10.827 2.188 -12.959 -0.53 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 11.480 1.472 -11.778 -0.47 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 10.791 1.208 -10.501 -0.44 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 10.924 2.384 -9.092 -0.87 -0.01 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.239 1.075 -8.008 -0.67 -0.02 +0.101 C
DOCKED: HETATM 11 C5 BTN A 300 10.939 -0.217 -8.418 -0.47 -0.05 +0.119 A
DOCKED: HETATM 12 N1 BTN A 300 12.254 -0.366 -7.799 -0.57 +0.26 -0.336 N
DOCKED: HETATM 13 C4 BTN A 300 11.266 -0.138 -9.906 -0.35 -0.02 +0.123 A
DOCKED: HETATM 14 C3 BTN A 300 13.251 -0.377 -8.691 -0.57 -0.09 +0.316 A
DOCKED: HETATM 15 H1 BTN A 300 12.398 -0.453 -6.793 -0.58 -0.29 +0.164 HD
DOCKED: HETATM 16 O3 BTN A 300 14.480 -0.479 -8.488 -1.77 -0.06 -0.247 OA
DOCKED: HETATM 17 N2 BTN A 300 12.723 -0.257 -9.930 -0.46 +0.06 -0.335 N
DOCKED: HETATM 18 H2 BTN A 300 13.278 -0.251 -10.784 -0.40 -0.04 +0.164 HD
DOCKED: ENDBRANCH 7 8
DOCKED: ENDBRANCH 6 7
DOCKED: ENDBRANCH 5 6
DOCKED: ENDBRANCH 4 5
DOCKED: ENDBRANCH 1 4
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 2 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 2
DOCKED: USER Run = 2
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -8.13 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -9.62 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -8.93 kcal/mol
DOCKED: USER Electrostatic Energy = -0.69 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: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 9.240 4.350 -14.394 -0.55 +0.04 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 8.269 5.057 -14.089 -0.99 -0.18 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 8.971 3.139 -14.842 -0.85 -0.28 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 10.608 4.484 -13.826 -0.70 +0.01 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 10.678 3.905 -12.370 -0.58 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 11.828 3.006 -12.157 -0.59 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 11.477 1.621 -11.615 -0.49 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 10.845 1.394 -10.302 -0.47 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 11.147 2.540 -8.894 -0.81 -0.01 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.429 1.273 -7.783 -0.73 -0.02 +0.101 C
DOCKED: HETATM 11 C5 BTN A 300 11.004 -0.063 -8.243 -0.50 -0.05 +0.119 A
DOCKED: HETATM 12 N1 BTN A 300 12.338 -0.318 -7.702 -0.58 +0.28 -0.336 N
DOCKED: HETATM 13 C4 BTN A 300 11.251 0.010 -9.746 -0.36 -0.02 +0.123 A
DOCKED: HETATM 14 C3 BTN A 300 13.278 -0.392 -8.650 -0.58 -0.09 +0.316 A
DOCKED: HETATM 15 H1 BTN A 300 12.531 -0.427 -6.707 -0.62 -0.32 +0.164 HD
DOCKED: HETATM 16 O3 BTN A 300 14.506 -0.589 -8.520 -1.83 -0.06 -0.247 OA
DOCKED: HETATM 17 N2 BTN A 300 12.690 -0.218 -9.855 -0.46 +0.06 -0.335 N
DOCKED: HETATM 18 H2 BTN A 300 13.194 -0.243 -10.741 -0.36 -0.04 +0.164 HD
DOCKED: ENDBRANCH 7 8
DOCKED: ENDBRANCH 6 7
DOCKED: ENDBRANCH 5 6
DOCKED: ENDBRANCH 4 5
DOCKED: ENDBRANCH 1 4
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 3 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 3
DOCKED: USER Run = 3
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -6.93 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -8.42 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -7.73 kcal/mol
DOCKED: USER Electrostatic Energy = -0.69 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.23 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.23 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: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 8.694 2.071 -14.782 -0.09 +0.07 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 8.495 3.281 -14.959 -0.88 -0.24 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 7.944 1.240 -15.480 -0.38 -0.21 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 9.254 1.468 -13.542 -0.32 +0.02 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 9.691 2.573 -12.519 -0.41 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 11.153 2.748 -12.443 -0.61 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 11.802 2.237 -11.157 -0.52 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 11.039 1.691 -10.019 -0.52 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 11.128 2.474 -8.356 -0.83 -0.01 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.352 0.965 -7.666 -0.68 -0.03 +0.101 C
DOCKED: HETATM 11 C5 BTN A 300 11.038 -0.211 -8.354 -0.48 -0.05 +0.119 A
DOCKED: HETATM 12 N1 BTN A 300 12.314 -0.561 -7.733 -0.57 +0.30 -0.336 N
DOCKED: HETATM 13 C4 BTN A 300 11.446 0.222 -9.758 -0.38 -0.02 +0.123 A
DOCKED: HETATM 14 C3 BTN A 300 13.356 -0.388 -8.554 -0.59 -0.09 +0.316 A
DOCKED: HETATM 15 H1 BTN A 300 12.401 -0.900 -6.776 -0.61 -0.36 +0.164 HD
DOCKED: HETATM 16 O3 BTN A 300 14.570 -0.585 -8.328 -1.70 -0.07 -0.247 OA
DOCKED: HETATM 17 N2 BTN A 300 12.898 0.056 -9.746 -0.48 +0.06 -0.335 N
DOCKED: HETATM 18 H2 BTN A 300 13.498 0.253 -10.546 -0.47 -0.05 +0.164 HD
DOCKED: ENDBRANCH 7 8
DOCKED: ENDBRANCH 6 7
DOCKED: ENDBRANCH 5 6
DOCKED: ENDBRANCH 4 5
DOCKED: ENDBRANCH 1 4
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 4 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 4
DOCKED: USER Run = 4
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -8.08 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -9.57 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -8.82 kcal/mol
DOCKED: USER Electrostatic Energy = -0.75 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.22 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.22 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: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 9.127 4.369 -14.036 -0.56 +0.03 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 8.132 5.068 -13.799 -1.02 -0.19 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 9.027 3.519 -15.039 -0.81 -0.30 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 10.166 3.993 -13.040 -0.62 +0.01 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 11.115 2.877 -13.603 -0.61 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 11.409 1.817 -12.621 -0.49 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 11.640 2.302 -11.191 -0.54 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 10.926 1.760 -10.020 -0.52 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 11.118 2.524 -8.356 -0.80 -0.01 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.347 1.024 -7.641 -0.68 -0.03 +0.101 C
DOCKED: HETATM 11 C5 BTN A 300 10.972 -0.159 -8.375 -0.48 -0.05 +0.119 A
DOCKED: HETATM 12 N1 BTN A 300 12.271 -0.541 -7.824 -0.57 +0.27 -0.336 N
DOCKED: HETATM 13 C4 BTN A 300 11.316 0.281 -9.794 -0.37 -0.02 +0.123 A
DOCKED: HETATM 14 C3 BTN A 300 13.273 -0.381 -8.696 -0.57 -0.09 +0.316 A
DOCKED: HETATM 15 H1 BTN A 300 12.400 -0.892 -6.876 -0.59 -0.33 +0.164 HD
DOCKED: HETATM 16 O3 BTN A 300 14.492 -0.605 -8.536 -1.84 -0.06 -0.247 OA
DOCKED: HETATM 17 N2 BTN A 300 12.763 0.085 -9.858 -0.46 +0.06 -0.335 N
DOCKED: HETATM 18 H2 BTN A 300 13.324 0.278 -10.687 -0.42 -0.04 +0.164 HD
DOCKED: ENDBRANCH 7 8
DOCKED: ENDBRANCH 6 7
DOCKED: ENDBRANCH 5 6
DOCKED: ENDBRANCH 4 5
DOCKED: ENDBRANCH 1 4
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 5 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 5
DOCKED: USER Run = 5
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -7.54 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -9.03 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -8.34 kcal/mol
DOCKED: USER Electrostatic Energy = -0.69 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.20 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.20 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: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 8.995 3.316 -14.588 -0.32 +0.06 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 8.111 2.764 -15.258 -0.91 -0.25 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 9.605 4.344 -15.145 -0.63 -0.22 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 9.796 2.659 -13.520 -0.45 +0.02 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 10.932 3.605 -12.998 -0.66 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 11.869 2.934 -12.077 -0.58 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 11.422 1.558 -11.586 -0.48 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 10.812 1.321 -10.265 -0.46 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 11.109 2.474 -8.863 -0.85 -0.01 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.432 1.195 -7.740 -0.72 -0.03 +0.101 C
DOCKED: HETATM 11 C5 BTN A 300 11.029 -0.129 -8.205 -0.50 -0.06 +0.119 A
DOCKED: HETATM 12 N1 BTN A 300 12.375 -0.356 -7.682 -0.58 +0.28 -0.336 N
DOCKED: HETATM 13 C4 BTN A 300 11.254 -0.055 -9.712 -0.36 -0.02 +0.123 A
DOCKED: HETATM 14 C3 BTN A 300 13.304 -0.412 -8.643 -0.58 -0.09 +0.316 A
DOCKED: HETATM 15 H1 BTN A 300 12.584 -0.459 -6.689 -0.62 -0.33 +0.164 HD
DOCKED: HETATM 16 O3 BTN A 300 14.537 -0.583 -8.529 -1.80 -0.07 -0.247 OA
DOCKED: HETATM 17 N2 BTN A 300 12.696 -0.253 -9.840 -0.46 +0.06 -0.335 N
DOCKED: HETATM 18 H2 BTN A 300 13.189 -0.269 -10.732 -0.35 -0.04 +0.164 HD
DOCKED: ENDBRANCH 7 8
DOCKED: ENDBRANCH 6 7
DOCKED: ENDBRANCH 5 6
DOCKED: ENDBRANCH 4 5
DOCKED: ENDBRANCH 1 4
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 6 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 6
DOCKED: USER Run = 6
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -7.97 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -9.47 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -8.73 kcal/mol
DOCKED: USER Electrostatic Energy = -0.74 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.17 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.17 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: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 9.031 4.239 -14.585 -0.51 +0.04 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 8.170 5.116 -14.425 -0.95 -0.18 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 8.612 3.078 -15.050 -0.91 -0.29 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 10.313 4.152 -13.836 -0.66 +0.01 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 10.071 3.752 -12.339 -0.57 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 11.262 3.167 -11.695 -0.52 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 11.116 1.709 -11.263 -0.49 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 10.581 1.295 -9.952 -0.47 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 10.878 2.309 -8.445 -0.89 -0.01 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.327 0.879 -7.443 -0.63 -0.04 +0.101 C
DOCKED: HETATM 11 C5 BTN A 300 10.974 -0.350 -8.073 -0.49 -0.07 +0.119 A
DOCKED: HETATM 12 N1 BTN A 300 12.353 -0.549 -7.632 -0.57 +0.32 -0.336 N
DOCKED: HETATM 13 C4 BTN A 300 11.124 -0.102 -9.571 -0.36 -0.03 +0.123 A
DOCKED: HETATM 14 C3 BTN A 300 13.239 -0.447 -8.630 -0.57 -0.10 +0.316 A
DOCKED: HETATM 15 H1 BTN A 300 12.614 -0.746 -6.666 -0.62 -0.38 +0.164 HD
DOCKED: HETATM 16 O3 BTN A 300 14.483 -0.554 -8.585 -1.81 -0.06 -0.247 OA
DOCKED: HETATM 17 N2 BTN A 300 12.568 -0.197 -9.777 -0.45 +0.07 -0.335 N
DOCKED: HETATM 18 H2 BTN A 300 13.019 -0.088 -10.685 -0.31 -0.03 +0.164 HD
DOCKED: ENDBRANCH 7 8
DOCKED: ENDBRANCH 6 7
DOCKED: ENDBRANCH 5 6
DOCKED: ENDBRANCH 4 5
DOCKED: ENDBRANCH 1 4
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 7 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 7
DOCKED: USER Run = 7
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -7.25 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -8.74 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -8.06 kcal/mol
DOCKED: USER Electrostatic Energy = -0.67 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.22 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.22 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: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 8.880 4.015 -14.077 -0.50 +0.04 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 7.924 3.682 -13.364 -0.39 -0.08 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 8.900 3.531 -15.304 -0.80 -0.34 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 10.222 4.418 -13.576 -0.67 +0.01 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 10.481 3.860 -12.133 -0.55 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 11.607 2.909 -12.072 -0.60 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 11.238 1.496 -11.623 -0.48 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 10.653 1.184 -10.306 -0.44 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 10.796 2.365 -8.902 -0.89 -0.01 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.276 1.012 -7.783 -0.68 -0.03 +0.101 C
DOCKED: HETATM 11 C5 BTN A 300 11.035 -0.229 -8.244 -0.49 -0.06 +0.119 A
DOCKED: HETATM 12 N1 BTN A 300 12.395 -0.286 -7.712 -0.59 +0.27 -0.336 N
DOCKED: HETATM 13 C4 BTN A 300 11.259 -0.126 -9.749 -0.36 -0.02 +0.123 A
DOCKED: HETATM 14 C3 BTN A 300 13.330 -0.227 -8.667 -0.58 -0.08 +0.316 A
DOCKED: HETATM 15 H1 BTN A 300 12.609 -0.364 -6.718 -0.61 -0.30 +0.164 HD
DOCKED: HETATM 16 O3 BTN A 300 14.574 -0.244 -8.545 -1.65 -0.08 -0.247 OA
DOCKED: HETATM 17 N2 BTN A 300 12.715 -0.143 -9.868 -0.46 +0.06 -0.335 N
DOCKED: HETATM 18 H2 BTN A 300 13.212 -0.098 -10.757 -0.38 -0.04 +0.164 HD
DOCKED: ENDBRANCH 7 8
DOCKED: ENDBRANCH 6 7
DOCKED: ENDBRANCH 5 6
DOCKED: ENDBRANCH 4 5
DOCKED: ENDBRANCH 1 4
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 8 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 8
DOCKED: USER Run = 8
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -8.18 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -9.67 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -8.98 kcal/mol
DOCKED: USER Electrostatic Energy = -0.69 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.20 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.20 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: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 8.784 4.388 -14.409 -0.52 +0.04 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 7.796 4.999 -13.977 -1.05 -0.19 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 8.548 3.253 -15.039 -0.89 -0.27 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 10.160 4.484 -13.853 -0.67 +0.01 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 10.270 3.742 -12.475 -0.59 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 11.612 3.186 -12.221 -0.61 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 11.629 1.794 -11.592 -0.44 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 10.915 1.450 -10.348 -0.48 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 11.100 2.480 -8.834 -0.85 -0.01 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.334 1.116 -7.881 -0.69 -0.03 +0.101 C
DOCKED: HETATM 11 C5 BTN A 300 10.965 -0.170 -8.408 -0.47 -0.05 +0.119 A
DOCKED: HETATM 12 N1 BTN A 300 12.265 -0.450 -7.801 -0.57 +0.27 -0.336 N
DOCKED: HETATM 13 C4 BTN A 300 11.310 0.030 -9.880 -0.36 -0.02 +0.123 A
DOCKED: HETATM 14 C3 BTN A 300 13.267 -0.433 -8.686 -0.57 -0.09 +0.316 A
DOCKED: HETATM 15 H1 BTN A 300 12.394 -0.639 -6.807 -0.59 -0.32 +0.164 HD
DOCKED: HETATM 16 O3 BTN A 300 14.487 -0.622 -8.489 -1.82 -0.05 -0.247 OA
DOCKED: HETATM 17 N2 BTN A 300 12.758 -0.168 -9.910 -0.46 +0.06 -0.335 N
DOCKED: HETATM 18 H2 BTN A 300 13.320 -0.112 -10.758 -0.41 -0.05 +0.164 HD
DOCKED: ENDBRANCH 7 8
DOCKED: ENDBRANCH 6 7
DOCKED: ENDBRANCH 5 6
DOCKED: ENDBRANCH 4 5
DOCKED: ENDBRANCH 1 4
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 9 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 9
DOCKED: USER Run = 9
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -8.18 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -9.68 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -8.98 kcal/mol
DOCKED: USER Electrostatic Energy = -0.69 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.25 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.25 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: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 9.033 4.269 -14.066 -0.54 +0.03 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 8.081 5.062 -14.049 -1.03 -0.19 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 8.838 3.126 -14.695 -0.83 -0.24 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 10.116 4.210 -13.048 -0.63 +0.01 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 11.270 3.249 -13.502 -0.68 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 11.422 2.072 -12.626 -0.55 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 11.730 2.388 -11.163 -0.54 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 10.988 1.806 -10.028 -0.53 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 11.133 2.516 -8.337 -0.80 -0.01 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.351 0.991 -7.690 -0.68 -0.03 +0.101 C
DOCKED: HETATM 11 C5 BTN A 300 11.000 -0.165 -8.445 -0.47 -0.05 +0.119 A
DOCKED: HETATM 12 N1 BTN A 300 12.287 -0.559 -7.873 -0.56 +0.27 -0.336 N
DOCKED: HETATM 13 C4 BTN A 300 11.379 0.321 -9.840 -0.38 -0.02 +0.123 A
DOCKED: HETATM 14 C3 BTN A 300 13.310 -0.367 -8.713 -0.58 -0.08 +0.316 A
DOCKED: HETATM 15 H1 BTN A 300 12.393 -0.940 -6.934 -0.59 -0.32 +0.164 HD
DOCKED: HETATM 16 O3 BTN A 300 14.526 -0.591 -8.528 -1.82 -0.06 -0.247 OA
DOCKED: HETATM 17 N2 BTN A 300 12.828 0.134 -9.873 -0.46 +0.05 -0.335 N
DOCKED: HETATM 18 H2 BTN A 300 13.410 0.355 -10.680 -0.44 -0.05 +0.164 HD
DOCKED: ENDBRANCH 7 8
DOCKED: ENDBRANCH 6 7
DOCKED: ENDBRANCH 5 6
DOCKED: ENDBRANCH 4 5
DOCKED: ENDBRANCH 1 4
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 10 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 10
DOCKED: USER Run = 10
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -7.17 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -8.66 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -8.22 kcal/mol
DOCKED: USER Electrostatic Energy = -0.44 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.19 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.19 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: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 8.999 4.971 -14.078 -0.58 +0.03 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 9.635 6.027 -13.957 -0.70 -0.07 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 7.737 4.993 -13.693 -1.04 -0.19 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 9.595 3.608 -14.081 -0.51 +0.03 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 10.148 3.226 -12.663 -0.55 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 11.410 2.466 -12.719 -0.60 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 11.468 1.237 -11.813 -0.45 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 10.828 1.170 -10.486 -0.44 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 11.117 2.480 -9.227 -0.81 -0.01 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.396 1.357 -7.973 -0.71 -0.02 +0.101 C
DOCKED: HETATM 11 C5 BTN A 300 10.979 -0.023 -8.262 -0.50 -0.05 +0.119 A
DOCKED: HETATM 12 N1 BTN A 300 12.310 -0.205 -7.687 -0.59 +0.27 -0.336 N
DOCKED: HETATM 13 C4 BTN A 300 11.235 -0.135 -9.762 -0.35 -0.02 +0.123 A
DOCKED: HETATM 14 C3 BTN A 300 13.257 -0.391 -8.613 -0.58 -0.10 +0.316 A
DOCKED: HETATM 15 H1 BTN A 300 12.498 -0.191 -6.684 -0.61 -0.28 +0.164 HD
DOCKED: HETATM 16 O3 BTN A 300 14.484 -0.565 -8.453 -1.80 -0.05 -0.247 OA
DOCKED: HETATM 17 N2 BTN A 300 12.676 -0.368 -9.834 -0.45 +0.07 -0.335 N
DOCKED: HETATM 18 H2 BTN A 300 13.186 -0.499 -10.707 -0.30 -0.04 +0.164 HD
DOCKED: ENDBRANCH 7 8
DOCKED: ENDBRANCH 6 7
DOCKED: ENDBRANCH 5 6
DOCKED: ENDBRANCH 4 5
DOCKED: ENDBRANCH 1 4
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 11 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 11
DOCKED: USER Run = 11
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -8.01 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -9.50 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -8.71 kcal/mol
DOCKED: USER Electrostatic Energy = -0.79 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:
DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
DOCKED: REMARK 1 A between atoms: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 8.921 4.277 -14.685 -0.50 +0.05 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 8.130 5.067 -14.151 -1.02 -0.19 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 8.418 3.460 -15.592 -0.86 -0.32 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 10.180 3.779 -14.071 -0.58 +0.02 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 9.885 2.830 -12.857 -0.48 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 11.043 2.002 -12.473 -0.53 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 11.549 2.216 -11.047 -0.54 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 10.896 1.645 -9.854 -0.52 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 11.119 2.408 -8.195 -0.83 -0.00 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.427 0.879 -7.461 -0.66 -0.04 +0.101 C
DOCKED: HETATM 11 C5 BTN A 300 11.066 -0.278 -8.222 -0.49 -0.06 +0.119 A
DOCKED: HETATM 12 N1 BTN A 300 12.396 -0.617 -7.720 -0.57 +0.30 -0.336 N
DOCKED: HETATM 13 C4 BTN A 300 11.344 0.179 -9.650 -0.38 -0.02 +0.123 A
DOCKED: HETATM 14 C3 BTN A 300 13.360 -0.419 -8.625 -0.58 -0.09 +0.316 A
DOCKED: HETATM 15 H1 BTN A 300 12.571 -0.967 -6.778 -0.61 -0.38 +0.164 HD
DOCKED: HETATM 16 O3 BTN A 300 14.591 -0.601 -8.509 -1.75 -0.07 -0.247 OA
DOCKED: HETATM 17 N2 BTN A 300 12.794 0.034 -9.767 -0.47 +0.06 -0.335 N
DOCKED: HETATM 18 H2 BTN A 300 13.319 0.250 -10.613 -0.43 -0.04 +0.164 HD
DOCKED: ENDBRANCH 7 8
DOCKED: ENDBRANCH 6 7
DOCKED: ENDBRANCH 5 6
DOCKED: ENDBRANCH 4 5
DOCKED: ENDBRANCH 1 4
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 12 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 12
DOCKED: USER Run = 12
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -8.11 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -9.61 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -8.86 kcal/mol
DOCKED: USER Electrostatic Energy = -0.74 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.18 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.18 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: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 8.921 4.701 -14.303 -0.56 +0.04 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 7.847 5.001 -13.764 -1.04 -0.19 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 8.860 3.845 -15.306 -0.81 -0.29 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 10.253 4.748 -13.643 -0.68 +0.01 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 10.331 3.738 -12.446 -0.59 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 11.505 2.848 -12.512 -0.63 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 12.037 2.373 -11.160 -0.47 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 11.181 1.813 -10.098 -0.53 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 11.165 2.545 -8.410 -0.79 -0.01 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.308 1.035 -7.825 -0.68 -0.03 +0.101 C
DOCKED: HETATM 11 C5 BTN A 300 11.017 -0.137 -8.497 -0.46 -0.05 +0.119 A
DOCKED: HETATM 12 N1 BTN A 300 12.237 -0.534 -7.796 -0.57 +0.28 -0.336 N
DOCKED: HETATM 13 C4 BTN A 300 11.536 0.328 -9.854 -0.38 -0.02 +0.123 A
DOCKED: HETATM 14 C3 BTN A 300 13.340 -0.363 -8.533 -0.59 -0.09 +0.316 A
DOCKED: HETATM 15 H1 BTN A 300 12.246 -0.904 -6.846 -0.60 -0.34 +0.164 HD
DOCKED: HETATM 16 O3 BTN A 300 14.529 -0.595 -8.226 -1.68 -0.06 -0.247 OA
DOCKED: HETATM 17 N2 BTN A 300 12.980 0.127 -9.741 -0.49 +0.06 -0.335 N
DOCKED: HETATM 18 H2 BTN A 300 13.641 0.333 -10.489 -0.49 -0.05 +0.164 HD
DOCKED: ENDBRANCH 7 8
DOCKED: ENDBRANCH 6 7
DOCKED: ENDBRANCH 5 6
DOCKED: ENDBRANCH 4 5
DOCKED: ENDBRANCH 1 4
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 13 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 13
DOCKED: USER Run = 13
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -8.15 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -9.64 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -8.88 kcal/mol
DOCKED: USER Electrostatic Energy = -0.76 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.20 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.20 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: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 9.283 4.335 -14.184 -0.57 +0.03 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 8.312 5.061 -13.928 -0.98 -0.18 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 9.043 3.262 -14.912 -0.84 -0.29 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 10.513 4.228 -13.355 -0.68 +0.01 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 11.215 2.840 -13.556 -0.62 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 10.847 1.849 -12.528 -0.51 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 11.443 2.098 -11.143 -0.54 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 10.821 1.630 -9.890 -0.52 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 11.122 2.504 -8.299 -0.80 -0.01 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.423 1.049 -7.433 -0.69 -0.04 +0.101 C
DOCKED: HETATM 11 C5 BTN A 300 11.007 -0.175 -8.131 -0.50 -0.06 +0.119 A
DOCKED: HETATM 12 N1 BTN A 300 12.347 -0.511 -7.652 -0.58 +0.31 -0.336 N
DOCKED: HETATM 13 C4 BTN A 300 11.243 0.172 -9.597 -0.38 -0.02 +0.123 A
DOCKED: HETATM 14 C3 BTN A 300 13.282 -0.402 -8.603 -0.58 -0.09 +0.316 A
DOCKED: HETATM 15 H1 BTN A 300 12.548 -0.797 -6.694 -0.62 -0.38 +0.164 HD
DOCKED: HETATM 16 O3 BTN A 300 14.512 -0.606 -8.516 -1.82 -0.06 -0.247 OA
DOCKED: HETATM 17 N2 BTN A 300 12.684 -0.017 -9.753 -0.46 +0.06 -0.335 N
DOCKED: HETATM 18 H2 BTN A 300 13.183 0.124 -10.631 -0.38 -0.04 +0.164 HD
DOCKED: ENDBRANCH 7 8
DOCKED: ENDBRANCH 6 7
DOCKED: ENDBRANCH 5 6
DOCKED: ENDBRANCH 4 5
DOCKED: ENDBRANCH 1 4
DOCKED: TORSDOF 5
DOCKED: TER
DOCKED: ENDMDL
________________________________________________________________________________
FINAL DOCKED STATE:
________________________
Run: 14 / 100
Time taken for this run: 0.004s
DOCKED: MODEL 14
DOCKED: USER Run = 14
DOCKED: USER
DOCKED: USER Estimated Free Energy of Binding = -8.11 kcal/mol [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER (1) Final Intermolecular Energy = -9.60 kcal/mol
DOCKED: USER vdW + Hbond + desolv Energy = -8.85 kcal/mol
DOCKED: USER Electrostatic Energy = -0.74 kcal/mol
DOCKED: USER (2) Final Total Internal Energy = -0.19 kcal/mol
DOCKED: USER (3) Torsional Free Energy = +1.49 kcal/mol
DOCKED: USER (4) Unbound System's Energy = -0.19 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: C11_1 and C10_4
DOCKED: REMARK 2 A between atoms: C10_4 and C9_5
DOCKED: REMARK 3 A between atoms: C9_5 and C8_6
DOCKED: REMARK 4 A between atoms: C8_6 and C7_7
DOCKED: REMARK 5 A between atoms: C7_7 and C2_8
DOCKED: USER x y z vdW Elec q Type
DOCKED: USER _______ _______ _______ _____ _____ ______ ____
DOCKED: ROOT
DOCKED: HETATM 1 C11 BTN A 300 8.841 4.409 -14.706 -0.51 +0.05 +0.172 C
DOCKED: HETATM 2 O11 BTN A 300 7.974 5.061 -14.107 -1.04 -0.19 -0.648 OA
DOCKED: HETATM 3 O12 BTN A 300 8.414 3.551 -15.612 -0.85 -0.32 -0.648 OA
DOCKED: ENDROOT
DOCKED: BRANCH 1 4
DOCKED: HETATM 4 C10 BTN A 300 10.191 4.086 -14.171 -0.61 +0.02 +0.113 C
DOCKED: BRANCH 4 5
DOCKED: HETATM 5 C9 BTN A 300 10.110 3.591 -12.685 -0.58 +0.00 +0.010 C
DOCKED: BRANCH 5 6
DOCKED: HETATM 6 C8 BTN A 300 11.434 3.404 -12.063 -0.52 +0.00 +0.002 C
DOCKED: BRANCH 6 7
DOCKED: HETATM 7 C7 BTN A 300 11.648 2.049 -11.388 -0.51 +0.00 +0.017 C
DOCKED: BRANCH 7 8
DOCKED: HETATM 8 C2 BTN A 300 10.928 1.619 -10.175 -0.50 -0.00 +0.072 C
DOCKED: HETATM 9 S1 BTN A 300 11.119 2.528 -8.587 -0.84 -0.01 -0.160 SA
DOCKED: HETATM 10 C6 BTN A 300 10.340 1.102 -7.742 -0.70 -0.03 +0.101 C