AutoDock 4.2 Release 4.2.6 (C) 1989-2012 The Scripps Research Institute AutoDock comes with ABSOLUTELY NO WARRANTY. AutoDock is free software, and you are welcome to redistribute it under certain conditions; for details type 'autodock4 -C' main.cc $Revision: 1.213 $ Compiled on Jul 18 2014 at 15:34:58 This file was created at: 5:07 13" p.m., 07/30/2021 on host: "LAPTOP-0CVOQQD5" Current Working Directory = "C:\Users\HP\Desktop\Docking" ________________________________________________________________ SETTING UP DEFAULT PARAMETER LIBRARY ________________________________________________________________ Random number generator was seeded with values 132, 1627645033. Docking parameter file (DPF) used for this docking: C:/Users/HP/Desktop/Docking/3fu8.dpf DPF> autodock_parameter_version 4.2 # used by autodock to validate parameter set Autodock parameter version 4.2. DPF> outlev 1 # diagnostic output level Output Level = 1 ADT-COMPATIBLE OUTPUT DURING DOCKING. DPF> intelec # calculate internal electrostatics Electrostatic energies will be calculated for all non-bonds between moving atoms. DPF> seed pid time # seeds for random generator Random number generator was seeded with values 132, 1627645033. DPF> ligand_types A C HD OA # atoms types in ligand DPF> fld 3FU8.maps.fld # grid_data_file Opening Grid Map Dimensions file: 3FU8.maps.fld Grid Point Spacing = 0.636 Angstroms Even Number of User-specified Grid Points = 60 x-points 40 y-points 36 z-points Coordinates of Central Grid Point of Maps = (-8.916, 29.730, 20.148) Macromolecule file used to create Grid Maps = 3FU8.pdbqt Grid Parameter file used to create Grid Maps = C:/Users/HP/Desktop/Docking/3fu8.gpf Minimum coordinates in grid = (-27.996, 17.010, 8.700) Maximum coordinates in grid = (10.164, 42.450, 31.596) DPF> map 3FU8.A.map # atom-specific affinity map DPF> map 3FU8.C.map # atom-specific affinity map DPF> map 3FU8.HD.map # atom-specific affinity map DPF> map 3FU8.OA.map # atom-specific affinity map DPF> elecmap 3FU8.e.map # electrostatics map DPF> desolvmap 3FU8.d.map # desolvation map DPF> move gossypol.pdbqt # small molecule 1,4-interactions will be _ignored_ in the non-bonded internal energy calculation. Ligand PDBQT file = "gossypol.pdbqt" INPUT LIGAND PDBQT FILE: ________________________ INPUT-LIGAND-PDBQT: REMARK 11 active torsions: INPUT-LIGAND-PDBQT: REMARK status: ('A' for Active; 'I' for Inactive) INPUT-LIGAND-PDBQT: REMARK 1 A between atoms: O_1 and C_23 INPUT-LIGAND-PDBQT: REMARK 2 A between atoms: O_2 and C_24 INPUT-LIGAND-PDBQT: REMARK 3 A between atoms: O_3 and C_31 INPUT-LIGAND-PDBQT: REMARK 4 A between atoms: O_4 and C_32 INPUT-LIGAND-PDBQT: REMARK 5 A between atoms: O_5 and C_33 INPUT-LIGAND-PDBQT: REMARK 6 A between atoms: O_6 and C_34 INPUT-LIGAND-PDBQT: REMARK 7 A between atoms: C_9 and C_10 INPUT-LIGAND-PDBQT: REMARK 8 A between atoms: C_15 and C_19 INPUT-LIGAND-PDBQT: REMARK 9 A between atoms: C_16 and C_21 INPUT-LIGAND-PDBQT: REMARK 10 A between atoms: C_29 and C_59 INPUT-LIGAND-PDBQT: REMARK 11 A between atoms: C_30 and C_61 INPUT-LIGAND-PDBQT: ROOT INPUT-LIGAND-PDBQT: HETATM 1 C UNK 0 0.720 0.094 -0.504 0.00 0.00 0.020 A INPUT-LIGAND-PDBQT: HETATM 2 C UNK 0 3.505 0.463 -0.513 0.00 0.00 -0.000 A INPUT-LIGAND-PDBQT: HETATM 3 C UNK 0 2.920 -0.489 0.355 0.00 0.00 0.027 A INPUT-LIGAND-PDBQT: HETATM 4 C UNK 0 4.898 0.636 -0.506 0.00 0.00 0.002 A INPUT-LIGAND-PDBQT: HETATM 5 C UNK 0 1.295 1.031 -1.359 0.00 0.00 -0.020 A INPUT-LIGAND-PDBQT: HETATM 6 C UNK 0 1.527 -0.661 0.347 0.00 0.00 0.089 A INPUT-LIGAND-PDBQT: HETATM 7 C UNK 0 2.678 1.215 -1.364 0.00 0.00 -0.004 A INPUT-LIGAND-PDBQT: HETATM 8 C UNK 0 3.747 -1.240 1.206 0.00 0.00 0.068 A INPUT-LIGAND-PDBQT: HETATM 9 C UNK 0 5.704 -0.119 0.347 0.00 0.00 0.108 A INPUT-LIGAND-PDBQT: HETATM 10 C UNK 0 5.130 -1.056 1.201 0.00 0.00 0.114 A INPUT-LIGAND-PDBQT: HETATM 11 C UNK 0 0.465 1.860 -2.287 0.00 0.00 0.031 C INPUT-LIGAND-PDBQT: ENDROOT INPUT-LIGAND-PDBQT: BRANCH 1 12 INPUT-LIGAND-PDBQT: HETATM 12 C UNK 0 -0.721 -0.094 -0.505 0.00 0.00 0.020 A INPUT-LIGAND-PDBQT: HETATM 13 C UNK 0 -1.295 -1.031 -1.359 0.00 0.00 -0.020 A INPUT-LIGAND-PDBQT: HETATM 14 C UNK 0 -2.678 -1.215 -1.364 0.00 0.00 -0.004 A INPUT-LIGAND-PDBQT: HETATM 15 C UNK 0 -0.465 -1.860 -2.287 0.00 0.00 0.031 C INPUT-LIGAND-PDBQT: HETATM 16 C UNK 0 -3.505 -0.464 -0.513 0.00 0.00 -0.000 A INPUT-LIGAND-PDBQT: HETATM 17 C UNK 0 -2.920 0.489 0.355 0.00 0.00 0.027 A INPUT-LIGAND-PDBQT: HETATM 18 C UNK 0 -4.898 -0.636 -0.506 0.00 0.00 0.002 A INPUT-LIGAND-PDBQT: HETATM 19 C UNK 0 -1.527 0.661 0.347 0.00 0.00 0.089 A INPUT-LIGAND-PDBQT: HETATM 20 C UNK 0 -3.747 1.240 1.206 0.00 0.00 0.068 A INPUT-LIGAND-PDBQT: HETATM 21 C UNK 0 -5.130 1.056 1.201 0.00 0.00 0.114 A INPUT-LIGAND-PDBQT: HETATM 22 C UNK 0 -5.705 0.119 0.347 0.00 0.00 0.108 A INPUT-LIGAND-PDBQT: BRANCH 19 23 INPUT-LIGAND-PDBQT: HETATM 23 O UNK 0 -0.904 1.566 1.164 0.00 0.00 -0.359 OA INPUT-LIGAND-PDBQT: HETATM 24 H UNK 0 0.059 1.576 1.059 0.00 0.00 0.218 HD INPUT-LIGAND-PDBQT: ENDBRANCH 19 23 INPUT-LIGAND-PDBQT: BRANCH 20 25 INPUT-LIGAND-PDBQT: HETATM 25 C UNK 0 -3.244 2.249 2.140 0.00 0.00 0.236 C INPUT-LIGAND-PDBQT: HETATM 26 O UNK 0 -3.110 3.431 1.832 0.00 0.00 -0.283 OA INPUT-LIGAND-PDBQT: ENDBRANCH 20 25 INPUT-LIGAND-PDBQT: BRANCH 21 27 INPUT-LIGAND-PDBQT: HETATM 27 O UNK 0 -5.934 1.788 2.027 0.00 0.00 -0.357 OA INPUT-LIGAND-PDBQT: HETATM 28 H UNK 0 -6.752 1.294 2.204 0.00 0.00 0.218 HD INPUT-LIGAND-PDBQT: ENDBRANCH 21 27 INPUT-LIGAND-PDBQT: BRANCH 22 29 INPUT-LIGAND-PDBQT: HETATM 29 O UNK 0 -7.058 -0.053 0.347 0.00 0.00 -0.357 OA INPUT-LIGAND-PDBQT: HETATM 30 H UNK 0 -7.489 0.762 0.650 0.00 0.00 0.218 HD INPUT-LIGAND-PDBQT: ENDBRANCH 22 29 INPUT-LIGAND-PDBQT: BRANCH 18 31 INPUT-LIGAND-PDBQT: HETATM 31 C UNK 0 -5.565 -1.631 -1.409 0.00 0.00 0.024 C INPUT-LIGAND-PDBQT: HETATM 32 C UNK 0 -6.527 -0.960 -2.402 0.00 0.00 0.005 C INPUT-LIGAND-PDBQT: HETATM 33 C UNK 0 -6.297 -2.730 -0.622 0.00 0.00 0.005 C INPUT-LIGAND-PDBQT: ENDBRANCH 18 31 INPUT-LIGAND-PDBQT: ENDBRANCH 1 12 INPUT-LIGAND-PDBQT: BRANCH 6 34 INPUT-LIGAND-PDBQT: HETATM 34 O UNK 0 0.904 -1.566 1.164 0.00 0.00 -0.359 OA INPUT-LIGAND-PDBQT: HETATM 35 H UNK 0 -0.059 -1.576 1.059 0.00 0.00 0.218 HD INPUT-LIGAND-PDBQT: ENDBRANCH 6 34 INPUT-LIGAND-PDBQT: BRANCH 8 36 INPUT-LIGAND-PDBQT: HETATM 36 C UNK 0 3.244 -2.249 2.140 0.00 0.00 0.236 C INPUT-LIGAND-PDBQT: HETATM 37 O UNK 0 3.110 -3.431 1.832 0.00 0.00 -0.283 OA INPUT-LIGAND-PDBQT: ENDBRANCH 8 36 INPUT-LIGAND-PDBQT: BRANCH 4 38 INPUT-LIGAND-PDBQT: HETATM 38 C UNK 0 5.565 1.631 -1.409 0.00 0.00 0.024 C INPUT-LIGAND-PDBQT: HETATM 39 C UNK 0 6.527 0.960 -2.402 0.00 0.00 0.005 C INPUT-LIGAND-PDBQT: HETATM 40 C UNK 0 6.297 2.730 -0.622 0.00 0.00 0.005 C INPUT-LIGAND-PDBQT: ENDBRANCH 4 38 INPUT-LIGAND-PDBQT: BRANCH 10 41 INPUT-LIGAND-PDBQT: HETATM 41 O UNK 0 5.934 -1.788 2.027 0.00 0.00 -0.357 OA INPUT-LIGAND-PDBQT: HETATM 42 H UNK 0 5.425 -2.418 2.558 0.00 0.00 0.218 HD INPUT-LIGAND-PDBQT: ENDBRANCH 10 41 INPUT-LIGAND-PDBQT: BRANCH 9 43 INPUT-LIGAND-PDBQT: HETATM 43 O UNK 0 7.058 0.053 0.347 0.00 0.00 -0.357 OA INPUT-LIGAND-PDBQT: HETATM 44 H UNK 0 7.446 -0.555 0.999 0.00 0.00 0.218 HD INPUT-LIGAND-PDBQT: ENDBRANCH 9 43 INPUT-LIGAND-PDBQT: TORSDOF 11 ________________________________________________________________________________ Total charge on ligand = +0.006 e REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_23 REMARK 2 A between atoms: O_2 and C_24 REMARK 3 A between atoms: O_3 and C_31 REMARK 4 A between atoms: O_4 and C_32 REMARK 5 A between atoms: O_5 and C_33 REMARK 6 A between atoms: O_6 and C_34 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_21 REMARK 10 A between atoms: C_29 and C_59 REMARK 11 A between atoms: C_30 and C_61 Number of Rotatable Bonds in Small Molecule = 11 torsions Number of atoms in ligand: 44 Number of non-hydrogen atoms in ligand: 38 Number of vibrational degrees of freedom of ligand: 126 Number of torsional degrees of freedom = 11 Estimated loss of torsional free energy upon binding = +3.2813 kcal/mol DPF> about -0.0312 -0.0209 0.1938 # small molecule center Small molecule center of rotation = (-0.031, -0.021, +0.194) DPF> tran0 random # initial coordinates/A or random Initial translation = (-18.106, 17.083, 10.383) Angstroms DPF> quaternion0 random # initial orientation Each run will begin with a new, random initial orientation. Initial quaternion, (x,y,z,w) = ( 0.424, 0.398, 0.746, 0.325 ), DPF> dihe0 random # initial dihedrals (relative) or random DPF> torsdof 11 # torsional degrees of freedom Number of torsional degrees of freedom = 11 Free energy coefficient for torsional degrees of freedom = 0.2983, the factory default value. Estimated loss of torsional free energy upon binding = +3.2813 kcal/mol DPF> rmstol 2.0 # cluster_tolerance/A Maximum RMS tolerance for conformational cluster analysis = 2.00 Angstroms DPF> extnrg 1000.0 # external grid energy External grid energy (beyond grid map walls) = 1000.00 DPF> e0max 0.0 10000 # max initial energy; max number of retries Using user-specified maximum number of retries for simanneal initialization, 10000 retries. If the simanneal initial energy is greater than e0max, 0.000, then a new, random initial state will be created. DPF> ga_pop_size 150 # number of individuals in population A population of 150 individuals will be used DPF> ga_num_evals 2500000 # maximum number of energy evaluations There will be at most 2500000 function evaluations used. DPF> ga_num_generations 27000 # maximum number of generations The GA will run for at most 27000 generations. DPF> ga_elitism 1 # number of top individuals to survive to next generation The 1 best will be preserved each GA generation. DPF> ga_mutation_rate 0.02 # rate of gene mutation The mutation rate is 0.020000. DPF> ga_crossover_rate 0.8 # rate of crossover The crossover rate is 0.800000. DPF> ga_window_size 10 # The GA's selection window is 10 generations. DPF> ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution The alpha parameter (for the Cauchy distribution) is being set to 0.000000. DPF> ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution The beta parameter (for the Cauchy distribution) is being set to 1.000000. DPF> set_ga # set the above parameters for GA or LGA DPF> sw_max_its 300 # iterations of Solis & Wets local search Solis & Wets algorithms will perform at most 300 iterations. DPF> sw_max_succ 4 # consecutive successes before changing rho Solis & Wets algorithms expand rho every 4 in a row successes. DPF> sw_max_fail 4 # consecutive failures before changing rho Solis & Wets algorithms contract rho every 4 in a row failures. DPF> sw_rho 1.0 # size of local search space to sample rho is set to 1.000000. DPF> sw_lb_rho 0.01 # lower bound on rho rho will never get smaller than 0.010000. DPF> ls_search_freq 0.06 # probability of performing local search on individual Local search will be performed with frequency 0.060000. DPF> set_psw1 # set the above pseudo-Solis & Wets parameters Creating a new Local Search object using the pseudo-Solis-Wets algorithm (pSW1) with the current settings. DPF> unbound_model bound # state of unbound ligand DPF> ga_run 250 # do this many hybrid GA-LS runs centering ligand on specified point: -0.031 -0.021 0.194 Furthest true ligand atom from "about" center is 7.539 Angstroms (maxrad). Number of requested GA dockings = 250 runs Unbound model to be used is 'same as bound' [AutoDock 4.2 default]. BEGINNING GENETIC ALGORITHM DOCKING 1 of 250 Run: 1 Seed: 979289617 335926867 [ Run 1 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.413 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.767 30.268 22.694 quatxyzw 0.546741 -0.290414 0.012046 -0.785232 center -0.031 -0.021 0.194 ntor 11 -124.5654 -163.4225 -28.5437 -16.1898 119.6328 -10.2021 174.5598 -19.6665 -6.4851 -180.0000 20.7454 State: -11.767 30.268 22.694 0.883 -0.469 0.019 -76.516 -124.57 -163.42 -28.54 -16.19 119.63 -10.20 174.56 -19.67 -6.49 -180.00 20.75 DOCKED: MODEL 1 DOCKED: USER Run = 1 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.55 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.91 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.83 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.91 kcal/mol DOCKED: USER Electrostatic Energy = +0.08 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.58 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.58 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.766566 30.267718 22.693501 DOCKED: USER NEWDPF quaternion0 0.546741 -0.290414 0.012046 -0.785232 DOCKED: USER NEWDPF axisangle0 0.882977 -0.469014 0.019454 -76.515722 DOCKED: USER NEWDPF quat0 0.882977 -0.469014 0.019454 -76.515722 DOCKED: USER NEWDPF dihe0 -124.57 -163.42 -28.54 -16.19 119.63 -10.20 174.56 -19.67 -6.49 -180.00 20.75 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.872 30.694 22.981 -0.27 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.678 30.018 24.600 -0.23 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.228 29.059 23.717 -0.22 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.581 29.665 25.403 -0.30 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -10.331 31.639 23.849 -0.19 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.324 29.413 22.915 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.241 31.304 24.654 -0.23 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.665 27.773 23.665 -0.22 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.035 28.383 25.337 -0.23 -0.15 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.575 27.439 24.469 -0.18 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.888 33.023 23.949 -0.41 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.006 31.049 22.144 -0.32 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.839 31.165 20.768 -0.40 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -12.924 31.507 19.960 -0.44 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.514 30.933 20.115 -0.44 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.192 31.736 20.520 -0.40 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -14.360 31.618 21.921 -0.28 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.294 32.081 19.723 -0.46 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -13.257 31.273 22.718 -0.24 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -15.627 31.846 22.481 -0.09 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -16.713 32.188 21.674 +0.00 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -16.547 32.304 20.296 -0.30 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -13.358 31.143 24.077 -0.14 +0.50 -0.359 OA DOCKED: ATOM 24 H UNK 0 -14.045 30.517 24.351 +0.12 -0.32 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -15.908 31.750 23.915 -0.29 -0.39 +0.236 C DOCKED: ATOM 26 O UNK 0 -15.975 30.676 24.508 -0.30 +0.49 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -17.944 32.412 22.219 -0.38 +0.49 -0.357 OA DOCKED: ATOM 28 H UNK 0 -18.564 32.681 21.520 +0.19 -0.26 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -17.613 32.641 19.515 -0.44 +0.38 -0.357 OA DOCKED: ATOM 30 H UNK 0 -18.358 32.905 20.077 +0.19 -0.23 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.165 32.221 18.235 -0.62 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -15.630 33.600 17.739 -0.54 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -15.910 31.108 17.480 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.899 28.528 22.043 -0.18 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.288 28.212 21.361 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -9.157 26.710 22.787 -0.24 -0.25 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.874 26.649 21.593 -0.27 +0.29 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -6.962 30.648 26.352 -0.47 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.948 31.105 27.439 -0.41 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.372 31.866 25.624 -0.53 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -7.027 26.189 24.416 -0.14 +0.44 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.240 26.118 24.976 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -5.968 28.048 26.119 -0.03 +0.56 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.923 27.078 26.180 +0.03 -0.34 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 2 of 250 Run: 2 Seed: 556591133 6199769 [ Run 2 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.345 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.217 31.381 21.408 quatxyzw 0.085567 -0.419607 0.107760 0.897216 center -0.031 -0.021 0.194 ntor 11 107.0853 -19.4621 -11.3904 -47.2390 -85.5418 -146.0763 -174.6972 -19.4636 -175.0952 11.2707 -23.8150 State: -11.217 31.381 21.408 0.194 -0.950 0.244 52.411 107.09 -19.46 -11.39 -47.24 -85.54 -146.08 -174.70 -19.46 -175.10 11.27 -23.82 DOCKED: MODEL 2 DOCKED: USER Run = 2 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.53 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 103.09 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.81 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.81 kcal/mol DOCKED: USER Electrostatic Energy = -0.00 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.53 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.53 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.216786 31.381447 21.407538 DOCKED: USER NEWDPF quaternion0 0.085567 -0.419607 0.107760 0.897216 DOCKED: USER NEWDPF axisangle0 0.193770 -0.950213 0.244025 52.411119 DOCKED: USER NEWDPF quat0 0.193770 -0.950213 0.244025 52.411119 DOCKED: USER NEWDPF dihe0 107.09 -19.46 -11.39 -47.24 -85.54 -146.08 -174.70 -19.46 -175.10 11.27 -23.82 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.272 31.249 20.386 -0.41 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.494 30.865 18.245 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.306 30.159 19.456 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.598 30.662 17.184 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.458 31.944 19.194 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.203 30.362 20.516 -0.36 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.576 31.754 18.130 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.224 29.271 19.571 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.528 29.776 17.316 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.342 29.080 18.507 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.592 32.903 19.013 -0.40 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.196 31.450 21.490 -0.36 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.520 31.042 21.365 -0.32 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.411 31.233 22.422 -0.08 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.029 30.396 20.116 -0.23 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -13.987 31.835 23.618 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.640 32.249 23.743 -0.28 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -14.871 32.035 24.690 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.757 32.049 22.670 -0.27 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.216 32.850 24.939 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.107 33.042 25.996 -0.24 -0.18 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.432 32.634 25.872 -0.29 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.443 32.428 22.733 +0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.319 33.387 22.676 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.847 33.314 25.171 -0.30 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.373 34.296 24.604 -0.60 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.695 33.628 27.158 -0.28 +0.58 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.361 33.479 27.850 -0.21 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.297 32.827 26.909 -0.29 +0.75 -0.357 OA DOCKED: ATOM 30 H UNK 0 -14.797 32.924 27.735 -0.37 -0.44 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.308 31.615 24.604 -0.50 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.464 30.088 24.539 +0.04 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.036 32.274 23.421 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.072 29.708 21.712 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.577 30.215 22.372 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.941 28.492 20.778 -0.31 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.778 29.011 21.880 -0.17 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.757 31.386 15.879 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.274 30.464 14.763 -0.60 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.457 32.076 15.436 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.291 28.215 18.618 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.708 28.258 17.846 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.661 29.582 16.279 -0.11 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.841 29.198 16.632 +0.18 -0.26 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 3 of 250 Run: 3 Seed: 157826515 279425195 [ Run 3 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.272 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.446 31.218 21.300 quatxyzw 0.409151 -0.092440 0.888561 -0.185767 center -0.031 -0.021 0.194 ntor 11 -63.3560 37.0687 -156.6072 -36.4385 -110.9943 -165.8171 -160.5591 -28.0608 3.5926 -175.6366 -24.5492 State: -11.446 31.218 21.300 0.416 -0.094 0.904 -158.588 -63.36 37.07 -156.61 -36.44 -110.99 -165.82 -160.56 -28.06 3.59 -175.64 -24.55 DOCKED: MODEL 3 DOCKED: USER Run = 3 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.48 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 112.32 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.76 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.81 kcal/mol DOCKED: USER Electrostatic Energy = +0.05 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.51 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.51 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.445794 31.218312 21.299999 DOCKED: USER NEWDPF quaternion0 0.409151 -0.092440 0.888561 -0.185767 DOCKED: USER NEWDPF axisangle0 0.416399 -0.094077 0.904302 -158.588346 DOCKED: USER NEWDPF quat0 0.416399 -0.094077 0.904302 -158.588346 DOCKED: USER NEWDPF dihe0 -63.36 37.07 -156.61 -36.44 -110.99 -165.82 -160.56 -28.06 3.59 -175.64 -24.55 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.424 31.525 21.418 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.240 31.900 23.529 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.904 32.346 23.657 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.136 32.094 24.592 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.739 31.086 21.291 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.009 32.151 22.594 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.642 31.271 22.338 +0.03 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.502 32.974 24.848 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.719 32.719 25.768 -0.35 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.405 33.159 25.895 -0.29 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.223 30.410 20.047 -0.03 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.489 31.331 20.323 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.691 31.993 19.116 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.797 31.810 18.061 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.855 32.910 18.909 -0.46 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.687 30.961 18.200 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.483 30.287 19.428 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.778 30.764 17.149 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.392 30.483 20.479 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.373 29.438 19.568 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.478 29.254 18.513 -0.38 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.680 29.916 17.305 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.246 29.860 21.690 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.096 30.477 22.421 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.070 28.696 20.793 -0.29 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.879 27.482 20.805 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.401 28.427 18.648 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.690 27.574 19.015 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.802 29.730 16.278 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.020 29.256 16.602 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.954 31.453 15.828 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.250 30.462 14.691 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.745 32.330 15.466 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.704 32.561 22.660 -0.04 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.176 32.054 23.294 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.146 33.472 25.083 -0.31 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.201 32.731 25.340 -0.24 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.563 31.640 24.502 -0.51 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.682 30.109 24.444 -0.06 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.301 32.275 23.313 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.015 33.771 27.052 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.606 33.557 27.789 -0.20 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.596 32.906 26.796 -0.30 +0.81 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.095 32.922 27.630 -0.28 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 4 of 250 Run: 4 Seed: 1420497673 396563728 [ Run 4 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.092 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -5.751 27.912 21.023 quatxyzw -0.842671 0.148358 -0.517584 -0.001372 center -0.031 -0.021 0.194 ntor 11 -101.2645 -157.8810 -22.0172 -25.6263 -128.1189 180.0000 168.9424 -19.5632 5.1934 170.2978 152.8089 State: -5.751 27.912 21.023 -0.843 0.148 -0.518 -179.843 -101.26 -157.88 -22.02 -25.63 -128.12 180.00 168.94 -19.56 5.19 170.30 152.81 DOCKED: MODEL 4 DOCKED: USER Run = 4 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.52 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 105.02 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.80 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.54 kcal/mol DOCKED: USER Electrostatic Energy = -0.26 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.29 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.29 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -5.751046 27.912311 21.023417 DOCKED: USER NEWDPF quaternion0 -0.842671 0.148358 -0.517584 -0.001372 DOCKED: USER NEWDPF axisangle0 -0.842672 0.148358 -0.517584 -179.842800 DOCKED: USER NEWDPF quat0 -0.842672 0.148358 -0.517584 -179.842800 DOCKED: USER NEWDPF dihe0 -101.26 -157.88 -22.02 -25.63 -128.12 180.00 168.94 -19.56 5.19 170.30 152.81 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.073 27.719 21.984 -0.31 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.002 26.667 24.359 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.254 27.593 23.595 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.454 26.151 25.544 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.810 26.808 22.737 -0.28 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -4.803 28.109 22.411 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.279 26.285 23.916 -0.31 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -2.977 27.975 24.038 -0.35 -0.11 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.183 26.541 25.968 -0.38 -0.21 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.446 27.452 25.217 -0.38 -0.22 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.175 26.365 22.314 -0.38 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.633 28.261 20.758 -0.35 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.007 28.006 19.541 -0.43 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.540 28.525 18.361 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -4.762 27.182 19.456 -0.48 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.708 29.305 18.382 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.343 29.564 19.621 -0.40 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.257 29.835 17.204 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.793 29.034 20.798 -0.21 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.511 30.344 19.642 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.044 30.862 18.462 -0.34 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.419 30.608 17.244 -0.36 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.363 29.249 22.025 -0.09 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.134 28.688 22.191 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.243 30.670 20.867 -0.21 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.847 29.825 21.525 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.178 31.623 18.484 -0.30 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.435 31.847 17.574 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -9.945 31.121 16.096 -0.26 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.745 31.629 16.304 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.619 29.591 15.869 -0.52 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.036 30.876 15.260 -0.52 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.586 28.926 14.876 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.127 29.007 21.629 -0.04 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.230 28.719 21.405 +0.14 -0.27 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.122 28.924 23.323 +0.10 -0.35 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.316 28.576 22.464 -0.09 +0.39 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.209 25.168 26.389 -0.53 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.705 23.963 25.575 -0.53 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.383 25.825 27.134 -0.31 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.205 27.824 25.649 -0.13 +0.91 -0.357 OA DOCKED: ATOM 42 H UNK 0 -1.028 27.509 26.547 -0.20 -0.73 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.657 26.036 27.122 -0.33 +0.76 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.693 26.159 27.101 -0.23 -0.65 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 5 of 250 Run: 5 Seed: 727382680 259436481 [ Run 5 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.770 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.369 31.588 21.160 quatxyzw 0.404481 0.030810 0.899802 -0.160633 center -0.031 -0.021 0.194 ntor 11 121.8286 -12.4612 -4.6155 -34.5646 -108.8938 -162.0966 178.6995 -180.0000 10.1418 -178.6993 -13.6209 State: -11.369 31.588 21.160 0.410 0.031 0.912 -161.513 121.83 -12.46 -4.62 -34.56 -108.89 -162.10 178.70 -180.00 10.14 -178.70 -13.62 DOCKED: MODEL 5 DOCKED: USER Run = 5 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.39 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 130.04 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.68 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.49 kcal/mol DOCKED: USER Electrostatic Energy = -0.18 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.09 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.09 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.368877 31.587814 21.159992 DOCKED: USER NEWDPF quaternion0 0.404481 0.030810 0.899802 -0.160633 DOCKED: USER NEWDPF axisangle0 0.409803 0.031215 0.911640 -161.512772 DOCKED: USER NEWDPF quat0 0.409803 0.031215 0.911640 -161.512772 DOCKED: USER NEWDPF dihe0 121.83 -12.46 -4.62 -34.56 -108.89 -162.10 178.70 -180.00 10.14 -178.70 -13.62 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.381 31.767 21.253 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.215 32.293 23.315 -0.29 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.960 32.946 23.300 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.121 32.566 24.351 -0.33 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.616 31.124 21.265 -0.32 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.055 32.672 22.263 -0.22 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.528 31.385 22.289 -0.10 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.647 33.853 24.326 -0.37 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.793 33.470 25.363 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.558 34.113 25.350 -0.36 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.004 30.148 20.201 +0.27 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.437 31.492 20.182 -0.43 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.634 32.056 18.925 -0.51 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.731 31.795 17.894 -0.49 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.802 32.945 18.638 -0.28 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.617 30.968 18.109 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.417 30.395 19.388 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.699 30.694 17.082 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.335 30.668 20.413 -0.32 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.302 29.568 19.602 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.399 29.307 18.571 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.596 29.870 17.313 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.195 30.144 21.671 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.177 29.176 21.681 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.004 28.928 20.885 -0.23 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.596 27.926 21.281 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.317 28.501 18.779 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.641 28.686 18.106 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.710 29.608 16.311 -0.16 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.939 29.141 16.672 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.869 31.275 15.710 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.308 30.219 14.683 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.601 31.994 15.222 -0.57 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.826 33.272 22.196 -0.06 +0.40 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.211 32.961 22.878 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.379 34.580 24.404 -0.31 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.318 34.036 24.703 -0.58 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.464 31.901 24.409 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.351 30.378 24.586 -0.34 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.328 32.229 23.181 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.255 34.997 26.345 -0.29 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.978 35.080 26.984 +0.20 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.679 33.732 26.367 -0.27 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.480 33.202 26.217 -0.30 -0.70 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 6 of 250 Run: 6 Seed: 1934518534 264502456 [ Run 6 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.162 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.465 31.186 21.347 quatxyzw -0.400054 0.086010 -0.892170 0.191289 center -0.031 -0.021 0.194 ntor 11 -97.9476 -154.3264 -28.5090 -39.0172 -100.8382 -156.4894 -172.1176 137.0488 -2.9991 -173.7603 -22.6687 State: -11.465 31.186 21.347 -0.408 0.088 -0.909 157.944 -97.95 -154.33 -28.51 -39.02 -100.84 -156.49 -172.12 137.05 -3.00 -173.76 -22.67 DOCKED: MODEL 6 DOCKED: USER Run = 6 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.58 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 95.20 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.86 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.65 kcal/mol DOCKED: USER Electrostatic Energy = -0.21 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.30 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.30 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.465463 31.185914 21.347457 DOCKED: USER NEWDPF quaternion0 -0.400054 0.086010 -0.892170 0.191289 DOCKED: USER NEWDPF axisangle0 -0.407580 0.087628 -0.908955 157.943916 DOCKED: USER NEWDPF quat0 -0.407580 0.087628 -0.908955 157.943916 DOCKED: USER NEWDPF dihe0 -97.95 -154.33 -28.51 -39.02 -100.84 -156.49 -172.12 137.05 -3.00 -173.76 -22.67 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.444 31.500 21.444 -0.36 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.291 31.925 23.518 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.954 32.368 23.659 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.202 32.145 24.563 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.759 31.064 21.305 -0.28 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.044 32.147 22.613 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.677 31.275 22.334 +0.08 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.569 33.017 24.843 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.801 32.791 25.732 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.487 33.228 25.872 -0.31 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.227 30.366 20.067 +0.01 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.493 31.279 20.368 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.651 31.948 19.158 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.741 31.739 18.121 -0.52 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.783 32.899 18.929 -0.45 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.660 30.858 18.282 -0.47 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.500 30.177 19.513 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.736 30.636 17.249 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.425 30.399 20.545 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.419 29.296 19.673 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.509 29.087 18.637 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.666 29.756 17.426 -0.42 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.322 29.771 21.757 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.691 30.198 22.356 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.163 28.544 20.903 -0.30 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.885 29.089 21.969 -0.17 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.459 28.228 18.793 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.959 28.173 17.961 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.774 29.545 16.417 -0.16 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.994 29.084 16.765 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.864 31.331 15.926 -0.58 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.004 30.340 14.760 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.698 32.298 15.663 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.739 32.553 22.692 -0.08 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.186 31.961 23.223 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.214 33.514 25.089 -0.31 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.245 32.768 25.211 -0.24 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.630 31.696 24.460 -0.49 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.759 30.164 24.476 -0.18 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.332 32.274 23.221 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.112 33.861 27.022 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.802 33.814 27.699 -0.06 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.693 33.003 26.743 -0.29 +0.83 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.533 33.303 26.355 -0.33 -0.73 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 7 of 250 Run: 7 Seed: 1283284834 548551068 [ Run 7 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.963 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.372 31.550 21.178 quatxyzw -0.397833 -0.018070 -0.902251 0.165367 center -0.031 -0.021 0.194 ntor 11 115.6231 -10.3288 -33.9752 -34.7127 -98.2135 -155.3785 174.8141 -179.6101 -5.1675 -178.7447 -15.2784 State: -11.372 31.550 21.178 -0.403 -0.018 -0.915 160.963 115.62 -10.33 -33.98 -34.71 -98.21 -155.38 174.81 -179.61 -5.17 -178.74 -15.28 DOCKED: MODEL 7 DOCKED: USER Run = 7 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.50 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 108.11 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.78 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.60 kcal/mol DOCKED: USER Electrostatic Energy = -0.19 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.18 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.18 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.371887 31.550298 21.177997 DOCKED: USER NEWDPF quaternion0 -0.397833 -0.018070 -0.902251 0.165367 DOCKED: USER NEWDPF axisangle0 -0.403387 -0.018322 -0.914846 160.962898 DOCKED: USER NEWDPF quat0 -0.403387 -0.018322 -0.914846 160.962898 DOCKED: USER NEWDPF dihe0 115.62 -10.33 -33.98 -34.71 -98.21 -155.38 174.81 -179.61 -5.17 -178.74 -15.28 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.382 31.746 21.255 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.244 32.269 23.292 -0.30 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.978 32.900 23.312 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.164 32.541 24.317 -0.33 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.629 31.125 21.235 -0.32 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.059 32.627 22.287 -0.23 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.554 31.384 22.246 -0.08 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.669 33.784 24.359 -0.36 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.839 33.422 25.349 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.594 34.043 25.370 -0.36 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.014 30.174 20.146 +0.15 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.423 31.473 20.198 -0.43 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.607 32.033 18.937 -0.51 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.689 31.774 17.918 -0.49 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.774 32.917 18.633 -0.34 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.575 30.951 18.149 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.389 30.381 19.431 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.643 30.679 17.135 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.322 30.653 20.444 -0.32 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.275 29.558 19.662 -0.36 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.358 29.299 18.643 -0.36 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.541 29.859 17.382 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.196 30.132 21.704 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.271 29.166 21.728 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -7.991 28.922 20.949 -0.22 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.558 27.897 21.322 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.275 28.497 18.866 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.823 28.322 18.025 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.640 29.598 16.391 -0.15 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.872 29.137 16.763 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.797 31.256 15.759 -0.58 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.845 30.168 14.675 -0.58 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.700 32.282 15.433 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.819 33.206 22.253 -0.08 +0.40 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.175 32.764 22.825 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.390 34.487 24.473 -0.34 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.325 33.903 24.663 -0.54 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.520 31.899 24.339 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.437 30.372 24.490 -0.32 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.355 32.264 23.101 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.294 34.904 26.386 -0.29 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.047 35.036 26.980 +0.20 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.739 33.683 26.342 -0.26 +0.86 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.544 33.165 26.172 -0.33 -0.72 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 8 of 250 Run: 8 Seed: 2147174245 607080963 [ Run 8 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.605 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.438 31.767 21.233 quatxyzw 0.149623 -0.405050 0.101584 0.896230 center -0.031 -0.021 0.194 ntor 11 -96.0723 -149.8011 -23.5510 161.5700 -39.4911 119.4779 -46.7249 10.5830 -174.9216 177.6751 -18.8518 State: -11.438 31.767 21.233 0.337 -0.913 0.229 52.666 -96.07 -149.80 -23.55 161.57 -39.49 119.48 -46.72 10.58 -174.92 177.68 -18.85 DOCKED: MODEL 8 DOCKED: USER Run = 8 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.34 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 143.56 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.62 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.44 kcal/mol DOCKED: USER Electrostatic Energy = -0.17 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.99 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.99 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.438219 31.766783 21.232849 DOCKED: USER NEWDPF quaternion0 0.149623 -0.405050 0.101584 0.896230 DOCKED: USER NEWDPF axisangle0 0.337300 -0.913119 0.229005 52.666289 DOCKED: USER NEWDPF quat0 0.337300 -0.913119 0.229005 52.666289 DOCKED: USER NEWDPF dihe0 -96.07 -149.80 -23.55 161.57 -39.49 119.48 -46.72 10.58 -174.92 177.68 -18.85 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.470 31.517 20.232 -0.43 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.641 31.015 18.160 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.423 30.464 19.445 -0.38 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.718 30.756 17.135 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.685 32.059 18.968 -0.51 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.347 30.724 20.469 -0.31 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.777 31.811 17.938 -0.49 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.286 29.670 19.667 -0.35 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.593 29.964 17.374 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.378 29.421 18.637 -0.34 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.877 32.913 18.673 -0.38 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.420 31.778 21.300 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.679 31.185 21.265 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.596 31.433 22.287 -0.12 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.089 30.278 20.149 +0.11 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.264 32.277 23.360 -0.30 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.983 32.879 23.394 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.174 32.537 24.396 -0.34 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.073 32.619 22.357 -0.24 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.651 33.723 24.467 -0.35 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.567 33.971 25.489 -0.36 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.827 33.378 25.455 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.821 33.171 22.337 -0.12 +0.40 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.177 32.678 22.867 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.356 34.394 24.598 -0.35 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.294 33.780 24.666 -0.50 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.245 34.793 26.531 -0.28 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.984 34.823 27.161 +0.20 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.717 33.628 26.457 -0.27 +0.86 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.496 33.060 26.348 -0.34 -0.70 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.543 31.925 24.403 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.497 30.402 24.600 -0.36 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.340 32.271 23.135 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.189 30.219 21.732 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.428 30.850 22.428 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.969 29.053 20.956 -0.18 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -6.817 28.827 21.318 -0.14 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.906 31.315 15.756 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.943 32.852 15.753 -0.48 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -10.160 30.753 15.067 -0.52 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.274 28.647 18.852 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.825 28.883 19.677 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.701 29.714 16.372 -0.22 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.089 29.020 16.670 +0.20 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 9 of 250 Run: 9 Seed: 1945513647 1691273765 [ Run 9 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.264 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.415 31.160 21.300 quatxyzw -0.408058 0.109079 -0.884740 0.197040 center -0.031 -0.021 0.194 ntor 11 -119.7318 -168.0296 -30.3309 -37.0470 111.5358 -14.7354 -170.3498 -24.7830 3.7230 -170.1551 -25.6689 State: -11.415 31.160 21.300 -0.416 0.111 -0.902 157.272 -119.73 -168.03 -30.33 -37.05 111.54 -14.74 -170.35 -24.78 3.72 -170.16 -25.67 DOCKED: MODEL 9 DOCKED: USER Run = 9 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.64 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 85.16 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.93 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.98 kcal/mol DOCKED: USER Electrostatic Energy = +0.05 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.34 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.34 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.414502 31.159817 21.299882 DOCKED: USER NEWDPF quaternion0 -0.408058 0.109079 -0.884740 0.197040 DOCKED: USER NEWDPF axisangle0 -0.416218 0.111260 -0.902432 157.272148 DOCKED: USER NEWDPF quat0 -0.416218 0.111260 -0.902432 157.272148 DOCKED: USER NEWDPF dihe0 -119.73 -168.03 -30.33 -37.05 111.54 -14.74 -170.35 -24.78 3.72 -170.16 -25.67 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.381 31.499 21.422 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.190 31.893 23.535 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.839 32.290 23.676 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.082 32.097 24.600 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.711 31.108 21.282 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.949 32.085 22.611 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.610 31.304 22.331 -0.01 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.420 32.878 24.881 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.647 32.683 25.789 -0.33 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.319 33.074 25.930 -0.27 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.215 30.476 20.023 -0.10 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.451 31.294 20.325 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.639 31.970 19.124 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.748 31.777 18.067 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.783 32.912 18.924 -0.44 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.656 30.904 18.200 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.466 30.216 19.423 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.751 30.697 17.147 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.371 30.423 20.475 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.374 29.343 19.555 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.483 29.150 18.499 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.671 29.826 17.297 -0.42 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.239 29.787 21.680 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.402 29.984 22.126 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.087 28.585 20.775 -0.30 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.560 29.091 21.763 -0.15 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.422 28.300 18.628 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.956 28.232 17.778 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.796 29.630 16.269 -0.18 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.019 29.146 16.591 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.912 31.400 15.832 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.231 30.426 14.688 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.684 32.253 15.475 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.631 32.448 22.689 +0.04 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.499 33.407 22.708 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.048 33.324 25.129 -0.30 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.584 34.350 24.638 -0.49 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.524 31.696 24.497 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.706 30.170 24.542 -0.17 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.200 32.273 23.243 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.912 33.648 27.099 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.585 33.569 27.792 -0.19 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.521 32.880 26.820 -0.30 +0.79 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.016 32.913 27.650 -0.31 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 10 of 250 Run: 10 Seed: 643362750 1505406810 [ Run 10 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.515 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.307 31.406 21.362 quatxyzw -0.088752 0.411224 -0.115477 -0.899824 center -0.031 -0.021 0.194 ntor 11 117.5675 -19.2680 -9.4775 -53.0268 -57.9087 42.1454 28.3991 -12.0770 -165.7018 0.7154 -25.8187 State: -11.307 31.406 21.362 -0.203 0.943 -0.265 -51.730 117.57 -19.27 -9.48 -53.03 -57.91 42.15 28.40 -12.08 -165.70 0.72 -25.82 DOCKED: MODEL 10 DOCKED: USER Run = 10 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.95 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 50.62 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.23 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.25 kcal/mol DOCKED: USER Electrostatic Energy = +0.01 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.28 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.28 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.307169 31.406105 21.362073 DOCKED: USER NEWDPF quaternion0 -0.088752 0.411224 -0.115477 -0.899824 DOCKED: USER NEWDPF axisangle0 -0.203441 0.942627 -0.264701 -51.730179 DOCKED: USER NEWDPF quat0 -0.203441 0.942627 -0.264701 -51.730179 DOCKED: USER NEWDPF dihe0 117.57 -19.27 -9.48 -53.03 -57.91 42.15 28.40 -12.08 -165.70 0.72 -25.82 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.345 31.260 20.341 -0.41 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.534 30.831 18.238 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.373 30.140 19.462 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.620 30.606 17.196 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.504 31.940 19.137 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.287 30.366 20.503 -0.36 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.605 31.728 18.091 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.302 29.243 19.608 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.561 29.712 17.359 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.403 29.031 18.563 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.625 32.907 18.923 -0.45 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.287 31.485 21.426 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.622 31.125 21.267 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.529 31.339 22.305 -0.07 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.124 30.508 20.000 -0.21 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.112 31.915 23.516 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.754 32.280 23.676 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.013 32.137 24.569 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.855 32.058 22.622 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.337 32.856 24.887 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.245 33.069 25.925 -0.27 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.580 32.710 25.767 -0.33 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.530 32.389 22.718 +0.13 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.381 33.339 22.834 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.958 33.269 25.154 -0.30 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.438 34.239 24.609 -0.57 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.839 33.631 27.101 -0.27 +0.58 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.513 33.474 27.784 -0.22 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.462 32.925 26.786 -0.33 +0.78 -0.357 OA DOCKED: ATOM 30 H UNK 0 -14.989 32.906 27.633 -0.31 -0.43 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.462 31.770 24.447 -0.49 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.692 30.258 24.596 -0.27 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.080 32.274 23.133 -0.35 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.184 29.727 21.709 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.100 30.336 22.458 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.047 28.479 20.830 -0.31 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.818 27.272 20.823 -0.27 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.749 31.313 15.879 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.001 30.337 14.719 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.530 32.197 15.573 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.363 28.158 18.704 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.577 27.440 19.318 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.678 29.496 16.341 -0.09 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.917 29.004 16.692 +0.22 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 11 of 250 Run: 11 Seed: 619609948 312581653 [ Run 11 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.450 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.398 31.414 21.330 quatxyzw 0.376451 0.001115 0.907735 -0.185202 center -0.031 -0.021 0.194 ntor 11 -114.6458 -171.5501 -24.2855 -35.9034 -80.1306 179.9815 179.9848 -37.6048 166.2453 -171.8006 -13.7361 State: -11.398 31.414 21.330 0.383 0.001 0.924 -158.654 -114.65 -171.55 -24.29 -35.90 -80.13 179.98 179.98 -37.60 166.25 -171.80 -13.74 DOCKED: MODEL 11 DOCKED: USER Run = 11 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.30 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 829.88 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -11.58 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.71 kcal/mol DOCKED: USER Electrostatic Energy = +0.13 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.87 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.87 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.397542 31.414297 21.329788 DOCKED: USER NEWDPF quaternion0 0.376451 0.001115 0.907735 -0.185202 DOCKED: USER NEWDPF axisangle0 0.383078 0.001135 0.923715 -158.654153 DOCKED: USER NEWDPF quat0 0.383078 0.001135 0.923715 -158.654153 DOCKED: USER NEWDPF dihe0 -114.65 -171.55 -24.29 -35.90 -80.13 179.98 179.98 -37.60 166.25 -171.80 -13.74 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.400 31.656 21.359 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.335 32.253 23.307 -0.30 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -13.043 32.823 23.395 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.290 32.560 24.288 -0.31 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.672 31.095 21.272 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.088 32.515 22.413 -0.26 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.633 31.390 22.239 -0.06 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.745 33.684 24.463 -0.35 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.976 33.418 25.343 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.706 33.980 25.430 -0.36 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.046 30.171 20.157 +0.29 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.404 31.346 20.348 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.480 31.947 19.095 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.527 31.652 18.120 -0.52 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.569 32.915 18.753 -0.40 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.483 30.752 18.387 -0.47 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.406 30.140 19.661 -0.41 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.516 30.443 17.418 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.374 30.449 20.630 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.362 29.240 19.928 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.408 28.945 18.954 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.484 29.546 17.700 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.352 29.890 21.880 -0.19 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.577 30.150 22.401 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.192 28.555 21.211 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.658 29.086 22.182 -0.14 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.395 28.067 19.213 -0.23 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.817 28.001 18.434 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.549 29.250 16.753 -0.09 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.825 28.746 17.157 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.556 31.063 16.052 -0.57 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.741 32.587 16.112 -0.39 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -9.636 30.432 15.159 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.822 33.035 22.445 -0.16 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.166 32.422 22.809 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.442 34.326 24.646 -0.36 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.532 33.811 25.292 -0.39 +0.37 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.674 31.982 24.237 -0.43 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.686 30.477 24.548 -0.41 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.367 32.251 22.892 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.417 34.819 26.468 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.169 34.918 27.070 +0.20 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.911 33.714 26.292 -0.25 +0.90 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.467 33.770 27.155 +0.11 -0.47 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 12 of 250 Run: 12 Seed: 529986159 103257732 [ Run 12 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.449 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.287 27.777 21.306 quatxyzw -0.531981 -0.273583 0.784664 -0.162639 center -0.031 -0.021 0.194 ntor 11 -133.3650 -180.0000 -43.2631 -36.7968 -117.6341 -159.7567 -175.8093 9.1793 -4.4464 1.7628 150.3867 State: -7.287 27.777 21.306 -0.539 -0.277 0.795 -161.280 -133.37 -180.00 -43.26 -36.80 -117.63 -159.76 -175.81 9.18 -4.45 1.76 150.39 DOCKED: MODEL 12 DOCKED: USER Run = 12 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.86 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 59.36 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.14 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.94 kcal/mol DOCKED: USER Electrostatic Energy = -0.20 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.31 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.31 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.286716 27.776599 21.306131 DOCKED: USER NEWDPF quaternion0 -0.531981 -0.273583 0.784664 -0.162639 DOCKED: USER NEWDPF axisangle0 -0.539160 -0.277275 0.795252 -161.279786 DOCKED: USER NEWDPF quat0 -0.539160 -0.277275 0.795252 -161.279786 DOCKED: USER NEWDPF dihe0 -133.37 -180.00 -43.26 -36.80 -117.63 -159.76 -175.81 9.18 -4.45 1.76 150.39 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.924 28.274 20.478 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.964 29.504 18.176 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.577 29.721 19.433 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.495 30.125 17.035 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.320 28.060 19.242 -0.44 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.045 29.099 20.573 -0.29 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.836 28.670 18.098 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.705 30.553 19.510 -0.36 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.617 30.949 17.131 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.221 31.163 18.366 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.117 27.184 19.098 -0.49 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.381 27.637 21.666 -0.30 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.171 26.759 22.401 -0.26 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.654 26.145 23.543 -0.32 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.578 26.446 22.003 -0.38 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.339 26.401 23.962 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.536 27.295 23.214 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.803 25.793 25.109 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.072 27.904 22.068 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.221 27.552 23.633 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.704 26.938 24.775 -0.29 -0.21 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.493 26.059 25.511 -0.36 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.345 28.776 21.303 -0.17 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.450 28.459 21.109 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.310 28.458 22.932 -0.17 -0.33 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.558 28.082 22.036 -0.32 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.426 27.190 25.184 -0.04 +0.91 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.323 26.917 26.111 -0.34 -0.73 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.981 25.465 26.627 -0.31 +0.71 -0.357 OA DOCKED: ATOM 30 H UNK 0 -2.023 25.617 26.665 -0.08 -0.57 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.615 24.841 25.936 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.734 25.299 27.398 -0.21 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -5.068 23.405 25.874 -0.46 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.595 29.271 21.815 -0.13 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.507 28.949 21.877 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.413 30.844 20.759 -0.22 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.080 30.002 21.356 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.879 29.927 15.681 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.314 31.235 15.105 -0.53 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.860 29.289 14.685 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.317 31.975 18.443 -0.31 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.614 32.261 17.566 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.127 31.551 16.018 -0.23 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.803 32.192 16.296 +0.24 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 13 of 250 Run: 13 Seed: 2016364386 1445399579 [ Run 13 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.766 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.630 30.548 22.868 quatxyzw 0.290656 0.394629 -0.870860 0.037282 center -0.031 -0.021 0.194 ntor 11 -49.4183 137.3579 98.2632 -31.5672 115.2711 -15.7215 172.2603 17.2760 -180.0000 -2.4826 27.8258 State: -11.630 30.548 22.868 0.291 0.395 -0.871 175.727 -49.42 137.36 98.26 -31.57 115.27 -15.72 172.26 17.28 -180.00 -2.48 27.83 DOCKED: MODEL 13 DOCKED: USER Run = 13 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.55 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.95 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.83 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.93 kcal/mol DOCKED: USER Electrostatic Energy = +0.11 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.94 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.94 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.629741 30.547938 22.868370 DOCKED: USER NEWDPF quaternion0 0.290656 0.394629 -0.870860 0.037282 DOCKED: USER NEWDPF axisangle0 0.290858 0.394904 -0.871466 175.726763 DOCKED: USER NEWDPF quat0 0.290858 0.394904 -0.871466 175.726763 DOCKED: USER NEWDPF dihe0 -49.42 137.36 98.26 -31.57 115.27 -15.72 172.26 17.28 -180.00 -2.48 27.83 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.859 31.155 22.066 -0.33 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.100 31.727 20.472 -0.41 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.237 31.630 21.877 -0.30 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.229 32.014 19.689 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.723 31.251 20.683 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.108 31.344 22.659 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.836 31.535 19.891 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.502 31.822 22.457 -0.10 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.478 32.201 20.283 -0.32 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.614 32.106 21.665 -0.01 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.402 31.056 20.009 -0.41 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.696 30.860 22.886 -0.24 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.265 31.786 23.831 -0.16 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.148 31.508 24.621 -0.20 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.969 33.090 24.032 -0.41 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.449 30.299 24.475 -0.19 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.889 29.358 23.513 -0.21 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.324 30.004 25.260 -0.32 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.014 29.654 22.727 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.190 28.149 23.367 -0.21 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.074 27.871 24.157 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.642 28.796 25.102 -0.25 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.487 28.784 21.782 -0.18 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -11.439 28.623 21.853 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.561 27.110 22.404 -0.27 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.643 25.922 22.707 -0.26 +0.28 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.393 26.696 24.013 -0.09 +0.45 -0.357 OA DOCKED: ATOM 28 H UNK 0 -7.005 25.950 24.132 +0.14 -0.26 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.548 28.517 25.868 -0.18 +0.56 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.254 27.609 25.696 +0.01 -0.35 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.818 30.969 26.291 -0.43 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.851 31.231 27.398 -0.42 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.361 32.298 25.667 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.178 31.237 24.022 -0.12 +0.49 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.413 32.069 24.459 +0.14 -0.32 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.751 31.744 23.898 -0.29 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.406 32.627 24.680 -0.25 +0.51 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.135 32.129 18.196 -0.60 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.568 33.515 17.692 -0.51 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.933 31.030 17.477 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.843 32.295 22.229 -0.45 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.498 32.584 21.577 +0.20 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.571 32.482 19.515 -0.42 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.266 32.845 20.090 +0.22 -0.22 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 14 of 250 Run: 14 Seed: 741935464 1384206633 [ Run 14 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.095 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.458 31.648 21.305 quatxyzw 0.127309 -0.389196 0.123481 0.903920 center -0.031 -0.021 0.194 ntor 11 -86.7892 -147.0291 -26.5779 -179.8298 109.2602 -17.5906 172.1528 -3.9156 -165.9167 0.5997 -19.9656 State: -11.458 31.648 21.305 0.298 -0.910 0.289 50.644 -86.79 -147.03 -26.58 -179.83 109.26 -17.59 172.15 -3.92 -165.92 0.60 -19.97 DOCKED: MODEL 14 DOCKED: USER Run = 14 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.77 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 69.34 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.05 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.90 kcal/mol DOCKED: USER Electrostatic Energy = -0.15 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.05 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.05 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.458199 31.647719 21.304956 DOCKED: USER NEWDPF quaternion0 0.127309 -0.389196 0.123481 0.903920 DOCKED: USER NEWDPF axisangle0 0.297659 -0.909971 0.288709 50.643648 DOCKED: USER NEWDPF quat0 0.297659 -0.909971 0.288709 50.643648 DOCKED: USER NEWDPF dihe0 -86.79 -147.03 -26.58 -179.83 109.26 -17.59 172.15 -3.92 -165.92 0.60 -19.97 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.456 31.420 20.299 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.561 30.867 18.300 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.431 30.279 19.581 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.605 30.581 17.312 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.585 31.998 19.038 -0.51 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.386 30.566 20.568 -0.32 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.644 31.724 18.045 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.347 29.423 19.836 -0.36 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.535 29.728 17.584 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.406 29.149 18.843 -0.38 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.717 32.918 18.709 -0.36 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.441 31.708 21.328 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.731 31.201 21.211 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.680 31.475 22.196 -0.09 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.142 30.359 20.044 -0.08 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.350 32.260 23.313 -0.30 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.036 32.775 23.431 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.292 32.546 24.313 -0.32 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.094 32.489 22.430 -0.27 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.705 33.559 24.548 -0.34 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.654 33.834 25.533 -0.35 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.946 33.327 25.416 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.809 32.958 22.490 -0.15 +0.41 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.195 32.338 22.909 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.379 34.139 24.765 -0.35 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.356 33.459 24.812 -0.38 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.333 34.598 26.617 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.114 34.696 27.188 +0.19 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.868 33.602 26.383 -0.25 +0.89 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.540 32.901 26.399 -0.38 -0.71 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.697 32.025 24.231 -0.42 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.785 30.534 24.595 -0.46 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.329 32.273 22.852 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.313 30.028 21.825 -0.19 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.513 29.081 21.848 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.121 28.765 21.124 -0.25 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.814 27.833 21.524 -0.25 +0.32 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.701 31.177 15.939 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.888 30.106 14.853 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.491 32.065 15.606 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.354 28.315 19.090 -0.23 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.842 28.134 18.288 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.611 29.452 16.618 -0.12 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.915 28.895 17.006 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 15 of 250 Run: 15 Seed: 110005744 1542929591 [ Run 15 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.861 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.351 31.385 21.390 quatxyzw -0.367098 0.008486 -0.909331 0.195663 center -0.031 -0.021 0.194 ntor 11 -107.1890 -159.7358 -21.2745 -30.2222 -107.0923 -160.3667 171.5622 -150.3862 10.6787 -167.2261 -14.1922 State: -11.351 31.385 21.390 -0.374 0.009 -0.927 157.433 -107.19 -159.74 -21.27 -30.22 -107.09 -160.37 171.56 -150.39 10.68 -167.23 -14.19 DOCKED: MODEL 15 DOCKED: USER Run = 15 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.49 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 110.11 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.77 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.64 kcal/mol DOCKED: USER Electrostatic Energy = -0.13 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.09 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.09 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.350942 31.385477 21.389747 DOCKED: USER NEWDPF quaternion0 -0.367098 0.008486 -0.909331 0.195663 DOCKED: USER NEWDPF axisangle0 -0.374334 0.008653 -0.927254 157.433045 DOCKED: USER NEWDPF quat0 -0.374334 0.008653 -0.927254 157.433045 DOCKED: USER NEWDPF dihe0 -107.19 -159.74 -21.27 -30.22 -107.09 -160.37 171.56 -150.39 10.68 -167.23 -14.19 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.347 31.653 21.399 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.308 32.287 23.308 -0.29 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -13.004 32.824 23.428 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.277 32.614 24.270 -0.30 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.631 31.125 21.280 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.036 32.497 22.465 -0.27 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.605 31.439 22.228 -0.11 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.708 33.671 24.508 -0.35 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.964 33.457 25.337 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.682 33.985 25.456 -0.36 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.004 30.217 20.152 +0.05 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.338 31.323 20.407 -0.41 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.377 31.926 19.154 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.410 31.613 18.198 -0.53 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.439 32.915 18.791 -0.42 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.390 30.691 18.485 -0.45 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.351 30.078 19.760 -0.39 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.410 30.364 17.535 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.332 30.405 20.710 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.331 29.156 20.047 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.364 28.843 19.091 -0.38 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.403 29.446 17.837 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.346 29.846 21.959 -0.19 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.641 30.178 22.535 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.201 28.467 21.332 -0.29 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.873 29.046 22.366 -0.16 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.374 27.945 19.370 -0.22 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.755 27.902 18.621 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.455 29.132 16.908 -0.14 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.797 28.538 17.304 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.410 30.985 16.169 -0.56 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.853 29.994 15.081 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.046 31.593 15.808 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.759 32.985 22.528 -0.08 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.230 32.582 23.232 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.393 34.278 24.723 -0.35 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.409 33.627 25.065 -0.40 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.673 32.072 24.186 -0.42 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.748 30.593 24.596 -0.46 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.288 32.267 22.791 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.394 34.811 26.504 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.186 35.031 27.016 +0.20 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.912 33.771 26.268 -0.26 +0.89 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.534 33.028 26.337 -0.36 -0.71 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 16 of 250 Run: 16 Seed: 1214434957 1915270852 [ Run 16 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.352 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.412 31.637 21.226 quatxyzw 0.071921 -0.399297 0.139966 0.903216 center -0.031 -0.021 0.194 ntor 11 -102.3034 -156.6362 -29.9542 166.2179 -111.1676 -164.5540 175.2491 -21.2578 179.9268 0.9563 -6.2676 State: -11.412 31.637 21.226 0.168 -0.930 0.326 50.832 -102.30 -156.64 -29.95 166.22 -111.17 -164.55 175.25 -21.26 179.93 0.96 -6.27 DOCKED: MODEL 16 DOCKED: USER Run = 16 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.84 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 328.98 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.13 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.97 kcal/mol DOCKED: USER Electrostatic Energy = -0.16 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.23 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.23 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.411639 31.636993 21.226244 DOCKED: USER NEWDPF quaternion0 0.071921 -0.399297 0.139966 0.903216 DOCKED: USER NEWDPF axisangle0 0.167575 -0.930357 0.326120 50.831955 DOCKED: USER NEWDPF quat0 0.167575 -0.930357 0.326120 50.831955 DOCKED: USER NEWDPF dihe0 -102.30 -156.64 -29.95 166.22 -111.17 -164.55 175.25 -21.26 179.93 0.96 -6.27 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.424 31.500 20.204 -0.43 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.571 30.987 18.156 -0.51 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.489 30.279 19.378 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.638 30.719 17.142 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.506 32.197 19.001 -0.52 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.423 30.548 20.391 -0.33 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.586 31.943 17.983 -0.50 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.474 29.324 19.551 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.636 29.767 17.331 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.554 29.070 18.533 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.565 33.226 18.760 +0.49 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.387 31.769 21.259 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.626 31.136 21.241 -0.32 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.554 31.390 22.252 -0.09 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.003 30.177 20.157 +0.13 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.253 32.282 23.294 -0.30 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.992 32.925 23.311 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.175 32.549 24.318 -0.33 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.071 32.657 22.287 -0.23 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.691 33.816 24.354 -0.36 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.619 34.071 25.365 -0.36 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.858 33.438 25.347 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.836 33.248 22.250 -0.08 +0.40 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.205 32.854 22.870 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.419 34.532 24.465 -0.34 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.352 33.961 24.680 -0.54 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.326 34.939 26.377 -0.29 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.106 35.045 26.948 +0.20 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.760 33.694 26.338 -0.26 +0.86 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.485 33.051 26.292 -0.33 -0.70 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.524 31.895 24.343 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.425 30.366 24.467 -0.31 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.376 32.273 23.120 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.394 29.896 21.595 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.626 30.129 22.137 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.302 28.538 20.774 -0.32 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.839 29.013 21.809 -0.18 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.685 31.442 15.828 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.958 30.491 14.652 -0.57 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.407 32.255 15.566 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.568 28.140 18.700 -0.25 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.039 28.029 17.897 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.733 29.510 16.340 -0.12 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.945 29.103 16.739 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 17 of 250 Run: 17 Seed: 1107257565 1588852930 [ Run 17 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.124 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.542 31.182 21.276 quatxyzw 0.401488 -0.104227 0.890132 -0.188704 center -0.031 -0.021 0.194 ntor 11 -58.5800 -18.0829 -15.4473 -30.1835 -92.4650 -152.8118 -164.8406 126.8618 6.7907 -173.8826 -25.1706 State: -11.542 31.182 21.276 0.409 -0.106 0.906 -158.246 -58.58 -18.08 -15.45 -30.18 -92.46 -152.81 -164.84 126.86 6.79 -173.88 -25.17 DOCKED: MODEL 17 DOCKED: USER Run = 17 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.82 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 63.64 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.10 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.86 kcal/mol DOCKED: USER Electrostatic Energy = -0.24 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.03 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.03 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.541546 31.182092 21.276284 DOCKED: USER NEWDPF quaternion0 0.401488 -0.104227 0.890132 -0.188704 DOCKED: USER NEWDPF axisangle0 0.408833 -0.106134 0.906417 -158.245639 DOCKED: USER NEWDPF quat0 0.408833 -0.106134 0.906417 -158.245639 DOCKED: USER NEWDPF dihe0 -58.58 -18.08 -15.45 -30.18 -92.46 -152.81 -164.84 126.86 6.79 -173.88 -25.17 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.517 31.503 21.381 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.366 31.873 23.463 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -13.026 32.297 23.623 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.279 32.066 24.512 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.836 31.086 21.222 -0.28 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.114 32.104 22.574 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.755 31.270 22.255 +0.24 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.637 32.900 24.831 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.875 32.666 25.705 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.557 33.083 25.864 -0.30 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.307 30.437 19.959 -0.03 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.565 31.310 20.300 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.741 31.984 19.096 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.830 31.802 18.055 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.894 32.912 18.876 -0.47 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.729 30.944 18.206 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.551 30.258 19.432 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.804 30.749 17.169 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.477 30.453 20.469 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.450 29.400 19.583 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.539 29.218 18.543 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.715 29.892 17.337 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.357 29.819 21.676 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.288 30.431 22.424 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.174 28.645 20.808 -0.30 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.849 27.680 21.159 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.470 28.381 18.690 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.862 28.498 17.941 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.821 29.707 16.324 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.095 29.141 16.631 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.951 31.450 15.851 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.312 30.481 14.715 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.697 32.259 15.480 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.805 32.492 22.670 -0.15 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.235 31.818 23.069 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.278 33.373 25.098 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.307 32.621 25.132 -0.22 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.711 31.636 24.389 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.856 30.106 24.348 -0.14 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.404 32.267 23.171 -0.43 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.179 33.672 27.037 -0.26 +0.60 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.822 33.511 27.743 -0.22 -0.39 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.768 32.852 26.720 -0.28 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.542 33.323 26.368 -0.34 -0.74 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 18 of 250 Run: 18 Seed: 785950634 1824683992 [ Run 18 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.652 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.393 31.523 21.325 quatxyzw 0.103319 -0.390217 0.138665 0.904338 center -0.031 -0.021 0.194 ntor 11 -103.3100 -158.1871 -18.3807 166.6020 -106.9328 -159.9102 175.7085 -10.3669 180.0000 -1.4412 -10.6752 State: -11.393 31.523 21.325 0.242 -0.914 0.325 50.531 -103.31 -158.19 -18.38 166.60 -106.93 -159.91 175.71 -10.37 180.00 -1.44 -10.68 DOCKED: MODEL 18 DOCKED: USER Run = 18 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.10 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 212.76 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.38 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.23 kcal/mol DOCKED: USER Electrostatic Energy = -0.15 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.27 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.27 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.392741 31.522544 21.324536 DOCKED: USER NEWDPF quaternion0 0.103319 -0.390217 0.138665 0.904338 DOCKED: USER NEWDPF axisangle0 0.242069 -0.914251 0.324882 50.531377 DOCKED: USER NEWDPF quat0 0.242069 -0.914251 0.324882 50.531377 DOCKED: USER NEWDPF dihe0 -103.31 -158.19 -18.38 166.60 -106.93 -159.91 175.71 -10.37 180.00 -1.44 -10.68 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.392 31.327 20.312 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.506 30.750 18.311 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.415 30.117 19.573 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.556 30.451 17.321 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.483 31.950 19.069 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.365 30.416 20.562 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.547 31.664 18.075 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.375 29.204 19.808 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.529 29.542 17.573 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.438 28.918 18.814 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.569 32.931 18.761 -0.36 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.372 31.627 21.342 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.626 31.027 21.299 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.570 31.313 22.286 -0.02 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.002 30.070 20.212 +0.46 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.270 32.203 23.330 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.994 32.813 23.372 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.209 32.502 24.330 -0.34 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.056 32.514 22.371 -0.26 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.694 33.704 24.416 -0.35 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.638 33.989 25.403 -0.36 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.893 33.389 25.361 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.806 33.073 22.360 -0.11 +0.41 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.205 32.677 23.008 +0.12 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.406 34.387 24.552 -0.36 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.365 33.794 24.823 -0.47 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.347 34.857 26.417 -0.28 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.068 34.847 27.068 +0.20 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.811 33.676 26.328 -0.26 +0.87 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.548 33.047 26.273 -0.36 -0.71 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.575 31.883 24.327 -0.46 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.519 30.353 24.466 -0.31 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.387 32.273 23.082 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.329 29.836 21.801 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.610 30.171 22.359 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.191 28.495 21.076 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.831 29.060 22.107 -0.16 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.612 31.095 15.967 -0.57 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.788 30.064 14.841 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.383 31.976 15.692 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.428 28.028 19.043 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.884 27.892 18.253 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.610 29.254 16.606 -0.04 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.890 28.739 17.007 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 19 of 250 Run: 19 Seed: 268447768 1577804722 [ Run 19 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.031 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.722 30.289 22.767 quatxyzw -0.284829 -0.449349 0.843010 -0.079323 center -0.031 -0.021 0.194 ntor 11 -115.8292 -145.7609 -21.2605 -19.3721 -116.9935 -158.5016 174.6770 7.8132 178.6682 -5.2640 20.8490 State: -11.722 30.289 22.767 -0.286 -0.451 0.846 -170.901 -115.83 -145.76 -21.26 -19.37 -116.99 -158.50 174.68 7.81 178.67 -5.26 20.85 DOCKED: MODEL 19 DOCKED: USER Run = 19 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.26 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 4.80 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.54 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.60 kcal/mol DOCKED: USER Electrostatic Energy = +0.06 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.49 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.49 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.722270 30.288879 22.766627 DOCKED: USER NEWDPF quaternion0 -0.284829 -0.449349 0.843010 -0.079323 DOCKED: USER NEWDPF axisangle0 -0.285729 -0.450769 0.845675 -170.900659 DOCKED: USER NEWDPF quat0 -0.285729 -0.450769 0.845675 -170.900659 DOCKED: USER NEWDPF dihe0 -115.83 -145.76 -21.26 -19.37 -116.99 -158.50 174.68 7.81 178.67 -5.26 20.85 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.943 31.012 22.064 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.191 31.888 20.625 -0.37 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.304 31.597 22.006 -0.27 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.323 32.325 19.920 -0.36 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.832 31.298 20.706 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.171 31.161 22.710 -0.24 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.948 31.733 19.991 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.547 31.752 22.639 -0.17 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.551 32.472 20.567 +0.00 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.663 32.187 21.924 +0.01 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.534 31.152 19.977 -0.40 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.777 30.561 22.804 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.201 31.391 23.761 -0.17 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.081 30.963 24.474 -0.15 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.753 32.750 24.055 -0.38 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.522 29.696 24.239 -0.22 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.108 28.852 23.265 -0.24 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.395 29.250 24.946 -0.27 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.235 29.299 22.557 -0.27 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.549 27.586 23.030 -0.26 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.429 27.157 23.742 -0.20 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.853 27.988 24.700 -0.20 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.845 28.528 21.605 -0.08 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -11.228 27.713 21.961 +0.12 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -9.077 26.638 22.047 -0.27 -0.25 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.243 26.251 22.057 -0.18 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.884 25.926 23.512 -0.16 +0.42 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.160 25.770 24.141 +0.14 -0.28 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.756 27.562 25.390 -0.14 +0.52 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.454 26.714 25.029 +0.14 -0.32 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.737 30.109 25.986 -0.43 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.688 30.451 27.143 -0.53 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.147 31.396 25.387 -0.45 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.218 30.864 24.046 -0.13 +0.49 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.811 30.126 24.252 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.771 31.479 24.060 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.728 30.346 24.534 -0.29 +0.48 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.254 32.648 18.456 -0.64 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.707 34.085 18.157 -0.68 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -16.055 31.651 17.604 -0.67 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.872 32.339 22.541 -0.36 +0.52 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.537 32.706 21.942 +0.17 -0.29 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.647 32.899 19.875 -0.54 +0.39 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.368 33.060 20.507 +0.17 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 20 of 250 Run: 20 Seed: 183410994 550123092 [ Run 20 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.402 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.956 28.164 21.824 quatxyzw 0.900950 -0.229711 0.368003 -0.009826 center -0.031 -0.021 0.194 ntor 11 -82.0910 -152.9638 -31.6100 -26.9285 -91.7399 -153.3829 -165.7066 8.7511 21.0785 -171.3796 -31.8168 State: -6.956 28.164 21.824 0.901 -0.230 0.368 -178.874 -82.09 -152.96 -31.61 -26.93 -91.74 -153.38 -165.71 8.75 21.08 -171.38 -31.82 DOCKED: MODEL 20 DOCKED: USER Run = 20 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.61 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.65 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.89 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.44 kcal/mol DOCKED: USER Electrostatic Energy = -0.45 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.51 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.51 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.955707 28.164449 21.823503 DOCKED: USER NEWDPF quaternion0 0.900950 -0.229711 0.368003 -0.009826 DOCKED: USER NEWDPF axisangle0 0.900993 -0.229722 0.368021 -178.873994 DOCKED: USER NEWDPF quat0 0.900993 -0.229722 0.368021 -178.873994 DOCKED: USER NEWDPF dihe0 -82.09 -152.96 -31.61 -26.93 -91.74 -153.38 -165.71 8.75 21.08 -171.38 -31.82 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.995 27.887 22.816 -0.27 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.420 26.426 24.626 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.812 27.353 23.747 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.619 25.703 25.525 -0.42 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.594 26.974 23.682 -0.27 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -5.614 28.075 22.849 -0.26 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.813 26.248 24.581 -0.32 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.420 27.529 23.793 -0.30 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.237 25.891 25.556 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.638 26.803 24.692 -0.24 -0.21 +0.114 A DOCKED: ATOM 11 C UNK 0 -9.072 26.744 23.678 -0.32 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -7.815 28.641 21.883 -0.23 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -8.842 29.449 22.363 -0.10 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.632 30.175 21.471 -0.11 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -9.130 29.567 23.826 -0.25 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.405 30.102 20.088 -0.39 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.361 29.279 19.601 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -10.191 30.825 19.177 -0.44 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.575 28.556 20.512 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.134 29.207 18.217 -0.42 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -8.924 29.933 17.326 -0.28 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.951 30.741 17.804 -0.23 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -6.552 27.745 20.102 -0.20 +0.40 -0.359 OA DOCKED: ATOM 24 H UNK 0 -5.683 28.170 20.154 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -7.082 28.387 17.612 -0.33 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -5.887 28.579 17.822 -0.26 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -8.704 29.860 15.980 -0.24 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -9.400 30.350 15.511 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -10.720 31.446 16.926 -0.17 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.407 31.288 16.021 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -11.310 31.709 19.643 -0.52 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -12.673 31.002 19.577 -0.44 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -11.363 33.036 18.870 -0.32 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -5.083 28.985 21.974 -0.16 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -4.803 28.590 21.135 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.693 28.462 22.929 -0.15 -0.33 +0.236 C DOCKED: ATOM 37 O UNK 0 -2.657 28.343 21.706 -0.12 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.217 24.711 26.478 -0.54 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.720 23.448 25.761 -0.47 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.344 25.324 27.324 +0.20 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.284 26.976 24.737 -0.06 +0.85 -0.357 OA DOCKED: ATOM 42 H UNK 0 -0.846 26.259 25.218 -0.19 -0.82 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.465 25.187 26.434 -0.31 +0.79 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.562 25.547 26.409 -0.17 -0.73 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 21 of 250 Run: 21 Seed: 1771599250 3280275 [ Run 21 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.071 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.746 30.419 22.854 quatxyzw 0.298960 0.406441 -0.861936 0.049952 center -0.031 -0.021 0.194 ntor 11 139.6145 17.4699 179.5673 -22.5102 -102.1998 -158.3262 -180.0000 14.2969 180.0000 -3.3652 23.7943 State: -11.746 30.419 22.854 0.299 0.407 -0.863 174.274 139.61 17.47 179.57 -22.51 -102.20 -158.33 -180.00 14.30 180.00 -3.37 23.79 DOCKED: MODEL 21 DOCKED: USER Run = 21 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.59 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.75 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.87 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.99 kcal/mol DOCKED: USER Electrostatic Energy = +0.13 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.20 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.20 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.746435 30.419070 22.854023 DOCKED: USER NEWDPF quaternion0 0.298960 0.406441 -0.861936 0.049952 DOCKED: USER NEWDPF axisangle0 0.299334 0.406949 -0.863013 174.273514 DOCKED: USER NEWDPF quat0 0.299334 0.406949 -0.863013 174.273514 DOCKED: USER NEWDPF dihe0 139.61 17.47 179.57 -22.51 -102.20 -158.33 -180.00 14.30 180.00 -3.37 23.79 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.954 31.058 22.071 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.164 31.735 20.475 -0.41 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.318 31.593 21.874 -0.27 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.278 32.074 19.690 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.801 31.198 20.694 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.204 31.255 22.657 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.898 31.534 19.900 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.584 31.794 22.448 -0.11 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.528 32.269 20.278 -0.33 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.682 32.130 21.654 +0.00 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.477 30.996 20.027 -0.45 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.806 30.709 22.892 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.313 31.627 23.815 -0.18 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.211 31.297 24.605 -0.22 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.934 32.976 23.990 -0.40 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.590 30.043 24.483 -0.21 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.092 29.111 23.543 -0.23 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.480 29.696 25.269 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.201 29.460 22.757 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.471 27.858 23.421 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.369 27.528 24.211 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.875 28.445 25.135 -0.23 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.733 28.601 21.832 -0.16 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.061 28.116 21.330 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.911 26.825 22.482 -0.27 -0.25 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.280 26.536 21.468 -0.29 +0.29 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.764 26.311 24.090 -0.12 +0.44 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.924 25.956 23.200 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.797 28.116 25.902 -0.15 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.472 27.237 25.646 +0.08 -0.34 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.910 30.650 26.277 -0.45 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.918 31.000 27.382 -0.45 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.374 31.934 25.622 -0.53 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.292 31.103 24.015 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.687 30.260 24.281 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.851 31.672 23.882 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.807 30.598 24.477 -0.29 +0.48 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.164 32.238 18.204 -0.61 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.582 33.643 17.741 -0.52 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.961 31.169 17.439 -0.57 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.912 32.327 22.213 -0.42 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.581 32.536 21.544 +0.22 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.607 32.600 19.510 -0.44 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.317 32.915 20.094 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 22 of 250 Run: 22 Seed: 1257859455 288157121 [ Run 22 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.411 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.440 31.223 21.290 quatxyzw -0.412643 0.095309 -0.885885 0.189341 center -0.031 -0.021 0.194 ntor 11 -58.7260 31.2975 -168.1503 -27.4855 -93.3006 -153.0878 -166.0916 -27.9511 7.4701 -172.4040 -25.3086 State: -11.440 31.223 21.290 -0.420 0.097 -0.902 158.171 -58.73 31.30 -168.15 -27.49 -93.30 -153.09 -166.09 -27.95 7.47 -172.40 -25.31 DOCKED: MODEL 22 DOCKED: USER Run = 22 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.56 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 98.75 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.84 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.87 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.57 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.57 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.439984 31.223330 21.289861 DOCKED: USER NEWDPF quaternion0 -0.412643 0.095309 -0.885885 0.189341 DOCKED: USER NEWDPF axisangle0 -0.420245 0.097065 -0.902204 158.171308 DOCKED: USER NEWDPF quat0 -0.420245 0.097065 -0.902204 158.171308 DOCKED: USER NEWDPF dihe0 -58.73 31.30 -168.15 -27.49 -93.30 -153.09 -166.09 -27.95 7.47 -172.40 -25.31 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.414 31.539 21.417 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.210 31.921 23.543 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.869 32.355 23.663 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.096 32.119 24.614 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.734 31.111 21.298 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.984 32.156 22.592 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.627 31.301 22.354 -0.01 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.452 32.974 24.853 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.664 32.736 25.789 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.345 33.163 25.908 -0.29 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.235 30.445 20.056 -0.04 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.490 31.340 20.313 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.705 31.997 19.106 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.821 31.809 18.043 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.871 32.912 18.906 -0.46 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.709 30.962 18.175 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.491 30.294 19.404 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.810 30.761 17.116 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.391 30.494 20.463 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.379 29.447 19.537 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.495 29.259 18.474 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.709 29.916 17.265 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.232 29.877 21.675 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.146 30.499 22.412 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.064 28.710 20.762 -0.29 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.974 27.485 20.797 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.415 28.433 18.602 -0.24 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.661 27.660 19.138 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.841 29.725 16.231 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.125 29.135 16.513 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.999 31.445 15.794 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.398 30.460 14.684 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.757 32.245 15.371 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.675 32.554 22.649 +0.00 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.092 31.894 23.051 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.090 33.460 25.079 -0.31 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.114 32.713 25.099 -0.25 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.527 31.678 24.535 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.665 30.148 24.551 -0.12 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.247 32.262 23.308 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.940 33.768 27.064 -0.27 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.573 33.627 27.784 -0.16 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.531 32.927 26.826 -0.31 +0.79 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.023 32.936 27.655 -0.30 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 23 of 250 Run: 23 Seed: 52582130 2132812305 [ Run 23 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.500 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.370 31.587 21.148 quatxyzw 0.402169 0.025571 0.900928 -0.161042 center -0.031 -0.021 0.194 ntor 11 -52.4812 24.9365 -171.4650 -30.5747 -106.3212 -161.2625 173.2449 176.7777 -179.6887 -177.0215 -14.8274 State: -11.370 31.587 21.148 0.407 0.026 0.913 -161.465 -52.48 24.94 -171.46 -30.57 -106.32 -161.26 173.24 176.78 -179.69 -177.02 -14.83 DOCKED: MODEL 23 DOCKED: USER Run = 23 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.32 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 148.31 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.60 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.41 kcal/mol DOCKED: USER Electrostatic Energy = -0.19 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.90 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.90 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.370135 31.587483 21.147931 DOCKED: USER NEWDPF quaternion0 0.402169 0.025571 0.900928 -0.161042 DOCKED: USER NEWDPF axisangle0 0.407488 0.025910 0.912843 -161.465237 DOCKED: USER NEWDPF quat0 0.407488 0.025910 0.912843 -161.465237 DOCKED: USER NEWDPF dihe0 -52.48 24.94 -171.46 -30.57 -106.32 -161.26 173.24 176.78 -179.69 -177.02 -14.83 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.382 31.770 21.235 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.227 32.287 23.289 -0.29 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.969 32.934 23.289 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.139 32.556 24.322 -0.33 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.620 31.133 21.234 -0.32 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.059 32.665 22.255 -0.22 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.537 31.389 22.254 -0.09 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.660 33.831 24.324 -0.37 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.814 33.450 25.343 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.577 34.087 25.344 -0.36 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.005 30.168 20.159 +0.16 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.432 31.501 20.169 -0.43 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.632 32.055 18.908 -0.52 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.723 31.799 17.881 -0.48 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.809 32.930 18.613 -0.31 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.600 30.985 18.103 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.398 30.421 19.386 -0.40 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.677 30.716 17.081 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.322 30.690 20.408 -0.32 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.275 29.608 19.608 -0.36 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.366 29.351 18.581 -0.35 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.566 29.905 17.320 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.179 30.174 21.668 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.215 30.848 22.363 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -7.973 28.978 20.895 -0.21 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.975 27.759 21.054 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.275 28.558 18.797 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.505 27.857 19.428 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.673 29.648 16.321 -0.18 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.928 29.136 16.675 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.849 31.288 15.705 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.797 32.824 15.704 -0.49 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -10.142 30.801 15.032 -0.52 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.827 33.260 22.202 -0.07 +0.40 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.206 32.913 22.859 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.389 34.552 24.417 -0.32 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.330 33.998 24.704 -0.56 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.486 31.896 24.365 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.382 30.377 24.571 -0.33 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.324 32.206 23.114 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.276 34.961 26.349 -0.29 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.033 35.107 26.936 +0.20 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.706 33.708 26.343 -0.27 +0.85 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.527 33.222 26.156 -0.32 -0.71 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 24 of 250 Run: 24 Seed: 688612251 101881927 [ Run 24 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.192 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.320 31.274 21.510 quatxyzw -0.105094 0.371464 -0.124327 -0.914064 center -0.031 -0.021 0.194 ntor 11 -94.7761 -155.7862 -8.5836 -174.5051 -88.2213 -153.2018 -175.1562 -2.4163 -165.0319 0.2638 -28.7972 State: -11.320 31.274 21.510 -0.259 0.916 -0.307 -47.854 -94.78 -155.79 -8.58 -174.51 -88.22 -153.20 -175.16 -2.42 -165.03 0.26 -28.80 DOCKED: MODEL 24 DOCKED: USER Run = 24 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.61 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 90.14 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.89 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.82 kcal/mol DOCKED: USER Electrostatic Energy = -0.07 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.30 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.30 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.320043 31.273647 21.509785 DOCKED: USER NEWDPF quaternion0 -0.105094 0.371464 -0.124327 -0.914064 DOCKED: USER NEWDPF axisangle0 -0.259127 0.915905 -0.306548 -47.853751 DOCKED: USER NEWDPF quat0 -0.259127 0.915905 -0.306548 -47.853751 DOCKED: USER NEWDPF dihe0 -94.78 -155.79 -8.58 -174.51 -88.22 -153.20 -175.16 -2.42 -165.03 0.26 -28.80 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.274 31.083 20.497 -0.41 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.295 30.582 18.567 -0.44 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.231 29.945 19.829 -0.39 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.299 30.321 17.613 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.339 31.710 19.255 -0.48 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.228 30.207 20.782 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.356 31.461 18.296 -0.50 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.169 29.066 20.100 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.251 29.445 17.900 -0.40 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.187 28.818 19.141 -0.37 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.445 32.656 18.909 -0.50 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.302 31.345 21.490 -0.36 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.627 31.023 21.215 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.618 31.273 22.166 +0.07 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.032 30.409 19.913 -0.27 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.294 31.848 23.405 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.945 32.175 23.684 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.278 32.106 24.372 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.962 31.917 22.717 -0.27 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.621 32.750 24.924 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.612 33.000 25.875 -0.30 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.938 32.678 25.600 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.642 32.211 22.929 -0.03 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.166 31.513 23.403 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.260 33.125 25.311 -0.28 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.365 32.300 25.476 -0.20 +0.37 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.297 33.560 27.079 -0.25 +0.61 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.027 33.417 27.704 -0.26 -0.40 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.900 32.927 26.534 -0.31 +0.88 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.607 32.267 26.456 -0.36 -0.63 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.721 31.780 24.123 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -17.011 30.279 24.277 -0.37 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.199 32.274 22.748 -0.30 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.218 29.622 22.020 -0.19 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.753 30.147 22.687 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.010 28.358 21.371 -0.28 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.828 28.940 22.438 -0.16 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.325 30.969 16.261 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.465 29.941 15.127 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.096 31.860 16.020 -0.57 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.156 27.962 19.404 -0.22 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.502 27.956 18.690 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.287 29.194 16.967 -0.17 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.629 28.595 17.358 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 25 of 250 Run: 25 Seed: 32320505 244448871 [ Run 25 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.478 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.274 31.407 21.405 quatxyzw 0.088755 -0.415769 0.109112 0.898529 center -0.031 -0.021 0.194 ntor 11 110.0034 -21.0517 -2.9093 -48.1289 -58.0783 38.5953 36.4600 -16.8913 -170.3734 -4.2151 -25.2120 State: -11.274 31.407 21.405 0.202 -0.947 0.249 52.069 110.00 -21.05 -2.91 -48.13 -58.08 38.60 36.46 -16.89 -170.37 -4.22 -25.21 DOCKED: MODEL 25 DOCKED: USER Run = 25 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.84 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 61.36 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.12 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.11 kcal/mol DOCKED: USER Electrostatic Energy = -0.01 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.36 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.36 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.274479 31.407010 21.405462 DOCKED: USER NEWDPF quaternion0 0.088755 -0.415769 0.109112 0.898529 DOCKED: USER NEWDPF axisangle0 0.202215 -0.947264 0.248594 52.069341 DOCKED: USER NEWDPF quat0 0.202215 -0.947264 0.248594 52.069341 DOCKED: USER NEWDPF dihe0 110.00 -21.05 -2.91 -48.13 -58.08 38.60 36.46 -16.89 -170.37 -4.22 -25.21 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.322 31.267 20.384 -0.41 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.528 30.869 18.259 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.348 30.172 19.478 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.623 30.659 17.207 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.500 31.953 19.186 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.253 30.382 20.529 -0.35 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.609 31.756 18.130 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.266 29.286 19.607 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.553 29.775 17.354 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.375 29.089 18.551 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.633 32.909 18.990 -0.41 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.254 31.475 21.480 -0.36 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.584 31.091 21.337 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.483 31.289 22.386 -0.07 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.090 30.464 20.077 -0.20 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.062 31.873 23.591 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.709 32.264 23.735 -0.28 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -14.954 32.081 24.655 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.818 32.057 22.670 -0.27 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.288 32.848 24.940 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.187 33.046 25.989 -0.24 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.518 32.662 25.847 -0.31 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.498 32.413 22.750 +0.15 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.360 33.371 22.747 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.914 33.286 25.191 -0.30 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.408 34.247 24.615 -0.59 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.778 33.616 27.160 -0.27 +0.58 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.385 33.360 27.874 -0.26 -0.39 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.391 32.862 26.876 -0.31 +0.77 -0.357 OA DOCKED: ATOM 30 H UNK 0 -14.899 32.929 27.710 -0.34 -0.43 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.397 31.687 24.551 -0.50 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.587 30.162 24.588 -0.11 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.070 32.274 23.300 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.130 29.737 21.731 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.043 30.343 22.482 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.990 28.517 20.822 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.811 27.301 20.812 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.773 31.373 15.896 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.906 30.397 14.716 -0.58 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.625 32.363 15.639 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.325 28.226 18.677 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.565 27.439 19.187 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.679 29.575 16.325 -0.13 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.876 29.157 16.680 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 26 of 250 Run: 26 Seed: 1548164618 2065416358 [ Run 26 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.138 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.183 31.486 22.331 quatxyzw 0.741175 0.083745 0.340542 0.572431 center -0.031 -0.021 0.194 ntor 11 41.4784 141.0300 173.3681 -23.4454 40.9418 143.7930 -50.8246 29.6323 -1.3867 2.4098 -156.5411 State: -11.183 31.486 22.331 0.904 0.102 0.415 110.160 41.48 141.03 173.37 -23.45 40.94 143.79 -50.82 29.63 -1.39 2.41 -156.54 DOCKED: MODEL 26 DOCKED: USER Run = 26 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -6.37 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 21.36 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -9.65 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -9.61 kcal/mol DOCKED: USER Electrostatic Energy = -0.05 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.48 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.48 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.182995 31.485878 22.331298 DOCKED: USER NEWDPF quaternion0 0.741175 0.083745 0.340542 0.572431 DOCKED: USER NEWDPF axisangle0 0.903924 0.102134 0.415319 110.160119 DOCKED: USER NEWDPF quat0 0.903924 0.102134 0.415319 110.160119 DOCKED: USER NEWDPF dihe0 41.48 141.03 173.37 -23.45 40.94 143.79 -50.82 29.63 -1.39 2.41 -156.54 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.843 30.616 22.770 -0.28 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.557 29.746 24.152 -0.22 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.132 31.002 24.456 -0.13 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.415 29.325 24.851 -0.27 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -10.277 29.379 22.470 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.274 31.422 23.757 -0.14 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.142 28.947 23.156 -0.26 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.547 31.802 25.452 -0.31 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -6.846 30.133 25.837 -0.32 -0.15 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.411 31.369 26.137 -0.35 -0.15 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.856 28.486 21.420 +0.59 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.026 31.061 22.054 -0.33 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.945 31.343 20.693 -0.40 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -13.079 31.770 20.001 -0.45 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.662 31.202 19.937 -0.43 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.309 31.919 20.661 -0.35 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -14.390 31.632 22.045 -0.29 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.459 32.348 19.979 -0.33 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -13.240 31.203 22.726 -0.24 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -15.621 31.781 22.705 -0.16 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -16.754 32.208 22.012 +0.00 -0.15 +0.114 A DOCKED: ATOM 22 C UNK 0 -16.674 32.491 20.651 +0.16 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -13.257 30.910 24.063 -0.14 +0.49 -0.359 OA DOCKED: ATOM 24 H UNK 0 -12.475 31.232 24.535 +0.12 -0.30 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -15.812 31.511 24.131 -0.31 -0.40 +0.236 C DOCKED: ATOM 26 O UNK 0 -16.710 30.787 24.555 -0.32 +0.53 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -17.950 32.355 22.655 -0.33 +0.54 -0.357 OA DOCKED: ATOM 28 H UNK 0 -17.797 32.421 23.612 +0.09 -0.42 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -17.786 32.910 19.983 -0.57 +0.38 -0.357 OA DOCKED: ATOM 30 H UNK 0 -18.528 32.988 20.603 +0.18 -0.24 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.423 32.668 18.514 -0.64 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -15.798 34.130 18.229 -0.72 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -16.313 31.722 17.692 -0.69 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.875 32.627 24.007 -0.15 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -11.843 32.580 24.001 +0.14 -0.28 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -9.063 33.115 25.843 -0.21 -0.28 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.364 34.125 25.857 -0.59 +0.29 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -6.770 28.001 24.566 -0.28 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -6.848 27.047 25.768 -0.39 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -5.311 28.153 24.104 -0.35 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.844 32.145 27.107 -0.21 +0.46 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.704 33.054 26.803 +0.18 -0.27 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -5.737 29.716 26.514 +0.03 +0.53 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.755 30.105 27.405 +0.35 -0.34 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 27 of 250 Run: 27 Seed: 128918522 1797498808 [ Run 27 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.228 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.446 31.312 21.336 quatxyzw -0.405557 0.067615 -0.893257 0.181779 center -0.031 -0.021 0.194 ntor 11 -53.5151 35.9254 -169.7309 -30.2546 122.2859 -12.0853 -159.3172 143.3241 9.8995 -174.8328 -23.1239 State: -11.446 31.312 21.336 -0.412 0.069 -0.908 159.053 -53.52 35.93 -169.73 -30.25 122.29 -12.09 -159.32 143.32 9.90 -174.83 -23.12 DOCKED: MODEL 27 DOCKED: USER Run = 27 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.95 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 50.57 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.23 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.01 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.99 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.99 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.445883 31.312278 21.336424 DOCKED: USER NEWDPF quaternion0 -0.405557 0.067615 -0.893257 0.181779 DOCKED: USER NEWDPF axisangle0 -0.412429 0.068760 -0.908391 159.053206 DOCKED: USER NEWDPF quat0 -0.412429 0.068760 -0.908391 159.053206 DOCKED: USER NEWDPF dihe0 -53.52 35.93 -169.73 -30.25 122.29 -12.09 -159.32 143.32 9.90 -174.83 -23.12 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.432 31.596 21.440 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.264 32.009 23.531 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.941 32.498 23.641 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.167 32.223 24.583 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.734 31.114 21.330 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.038 32.284 22.588 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.644 31.318 22.368 -0.02 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.560 33.188 24.804 -0.31 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.771 32.910 25.732 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.470 33.392 25.842 -0.33 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.196 30.372 20.116 -0.00 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.490 31.381 20.355 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.692 32.009 19.130 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.791 31.806 18.085 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.864 32.908 18.892 -0.47 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.673 30.972 18.253 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.469 30.333 19.500 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.757 30.756 17.212 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.386 30.549 20.540 -0.32 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.351 29.500 19.668 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.450 29.296 18.623 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.651 29.924 17.397 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.240 29.961 21.768 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.251 30.595 22.500 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.048 28.794 20.914 -0.26 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.866 27.580 20.962 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.365 28.484 18.786 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.604 27.733 19.355 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.766 29.718 16.380 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.026 29.177 16.698 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.932 31.407 15.872 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.364 30.404 14.791 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.669 32.160 15.423 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.746 32.733 22.638 -0.08 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.679 33.692 22.762 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.219 33.735 25.019 -0.32 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.837 34.780 24.499 -0.38 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.580 31.725 24.512 -0.49 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.657 30.190 24.539 -0.17 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.327 32.271 23.284 -0.43 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.101 34.065 26.971 -0.28 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.675 33.851 27.721 -0.04 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.655 33.116 26.750 -0.29 +0.82 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.534 33.281 26.368 -0.34 -0.73 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 28 of 250 Run: 28 Seed: 218603103 111922491 [ Run 28 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.312 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.724 30.524 22.863 quatxyzw 0.295258 0.414758 -0.859825 0.038740 center -0.031 -0.021 0.194 ntor 11 -114.1595 -155.7521 -23.0740 -20.0027 -114.4724 -167.9859 163.9658 20.4199 176.9915 -2.9839 27.9796 State: -11.724 30.524 22.863 0.295 0.415 -0.860 175.560 -114.16 -155.75 -23.07 -20.00 -114.47 -167.99 163.97 20.42 176.99 -2.98 27.98 DOCKED: MODEL 28 DOCKED: USER Run = 28 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.70 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.26 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.98 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.04 kcal/mol DOCKED: USER Electrostatic Energy = +0.06 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.33 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.33 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.724380 30.523993 22.863252 DOCKED: USER NEWDPF quaternion0 0.295258 0.414758 -0.859825 0.038740 DOCKED: USER NEWDPF axisangle0 0.295479 0.415069 -0.860470 175.559601 DOCKED: USER NEWDPF quat0 0.295479 0.415069 -0.860470 175.559601 DOCKED: USER NEWDPF dihe0 -114.16 -155.75 -23.07 -20.00 -114.47 -167.99 163.97 20.42 176.99 -2.98 27.98 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.945 31.165 22.085 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.166 31.798 20.485 -0.40 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.323 31.638 21.882 -0.30 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.284 32.114 19.698 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.789 31.322 20.710 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.203 31.322 22.667 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.892 31.636 19.915 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.596 31.798 22.451 -0.11 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.543 32.269 20.282 -0.33 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.699 32.112 21.656 +0.01 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.458 31.163 20.048 -0.36 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.793 30.839 22.909 -0.26 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.382 31.723 23.902 -0.21 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.276 31.415 24.695 -0.23 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -11.098 33.012 24.152 -0.40 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.567 30.218 24.504 -0.21 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.986 29.320 23.493 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.452 29.893 25.293 -0.31 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.100 29.646 22.705 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.277 28.123 23.302 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.171 27.815 24.095 -0.17 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.759 28.698 25.089 -0.24 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.553 28.817 21.713 -0.18 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.894 27.974 22.045 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.626 27.128 22.286 -0.27 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.674 26.487 22.318 -0.26 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.480 26.652 23.908 -0.10 +0.45 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.772 26.585 24.571 +0.14 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.675 28.391 25.859 -0.18 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.263 27.577 25.528 +0.05 -0.34 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.968 30.813 26.374 -0.48 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.045 31.076 27.438 -0.42 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.441 32.143 25.813 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.293 31.154 24.023 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.833 30.392 24.279 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.867 31.656 23.883 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.966 30.562 24.434 -0.29 +0.49 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.168 32.295 18.214 -0.62 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.613 33.696 17.764 -0.53 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.940 31.218 17.435 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.936 32.271 22.210 -0.43 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.550 32.705 21.599 +0.19 -0.26 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.626 32.579 19.511 -0.43 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.313 32.960 20.084 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 29 of 250 Run: 29 Seed: 475643139 301125631 [ Run 29 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.372 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.082 27.721 21.597 quatxyzw -0.520518 -0.298975 0.788036 -0.136655 center -0.031 -0.021 0.194 ntor 11 -131.5377 170.2224 -25.1235 -44.8569 -115.6590 -159.9712 -175.5853 17.5111 18.7286 -175.6202 155.6755 State: -7.082 27.721 21.597 -0.525 -0.302 0.795 -164.291 -131.54 170.22 -25.12 -44.86 -115.66 -159.97 -175.59 17.51 18.73 -175.62 155.68 DOCKED: MODEL 29 DOCKED: USER Run = 29 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.98 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 263.58 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.26 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.94 kcal/mol DOCKED: USER Electrostatic Energy = -0.32 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.11 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.11 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.081720 27.720841 21.597326 DOCKED: USER NEWDPF quaternion0 -0.520518 -0.298975 0.788036 -0.136655 DOCKED: USER NEWDPF axisangle0 -0.525448 -0.301806 0.795498 -164.291306 DOCKED: USER NEWDPF quat0 -0.525448 -0.301806 0.795498 -164.291306 DOCKED: USER NEWDPF dihe0 -131.54 170.22 -25.12 -44.86 -115.66 -159.97 -175.59 17.51 18.73 -175.62 155.68 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.757 28.256 20.777 -0.35 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.886 29.436 18.491 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.514 29.589 19.750 -0.39 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.462 30.032 17.358 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.138 28.105 19.539 -0.42 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.937 28.993 20.882 -0.24 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.698 28.691 18.403 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.701 30.333 19.837 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.643 30.768 17.464 -0.35 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.261 30.919 18.701 -0.34 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -4.872 27.324 19.384 -0.48 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.168 27.645 21.956 -0.30 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.843 26.621 22.614 -0.26 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.282 26.031 23.747 -0.33 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.172 26.124 22.140 -0.34 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.036 26.458 24.236 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.351 27.500 23.566 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.458 25.876 25.375 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.930 28.082 22.428 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.106 27.926 24.055 -0.34 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.544 27.337 25.188 -0.38 -0.22 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.219 26.312 25.847 -0.39 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.315 29.091 21.738 -0.06 +0.44 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.384 28.909 21.544 +0.14 -0.27 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.316 28.994 23.438 +0.19 -0.35 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.367 28.770 22.691 -0.10 +0.40 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.334 27.753 25.665 -0.14 +0.90 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.097 27.230 26.448 -0.21 -0.78 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.664 25.743 26.955 -0.32 +0.75 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.712 25.929 26.974 -0.23 -0.66 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.146 24.771 26.121 -0.55 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.887 25.285 27.366 -0.12 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -4.179 23.641 26.508 -0.57 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.499 29.105 22.125 -0.15 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.371 28.689 22.190 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.429 30.552 21.089 -0.24 -0.28 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.034 29.655 21.671 -0.24 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.832 29.900 16.003 -0.55 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.869 28.454 15.483 -0.18 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.392 30.436 15.977 -0.47 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.415 31.644 18.787 -0.29 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.734 31.917 17.914 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.196 31.346 16.358 -0.25 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.826 32.027 16.649 +0.19 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 30 of 250 Run: 30 Seed: 382382121 375440237 [ Run 30 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.334 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.637 30.353 22.546 quatxyzw -0.610249 0.269394 -0.047177 0.743504 center -0.031 -0.021 0.194 ntor 11 -117.2804 -165.6521 -36.0104 -10.0811 -110.3371 -152.0434 171.7097 -10.1225 -4.4313 180.0000 28.3312 State: -11.637 30.353 22.546 -0.913 0.403 -0.071 83.939 -117.28 -165.65 -36.01 -10.08 -110.34 -152.04 171.71 -10.12 -4.43 180.00 28.33 DOCKED: MODEL 30 DOCKED: USER Run = 30 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.72 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.18 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -11.01 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.07 kcal/mol DOCKED: USER Electrostatic Energy = +0.06 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.33 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.33 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.636511 30.352969 22.546080 DOCKED: USER NEWDPF quaternion0 -0.610249 0.269394 -0.047177 0.743504 DOCKED: USER NEWDPF axisangle0 -0.912546 0.402844 -0.070546 83.938536 DOCKED: USER NEWDPF quat0 -0.912546 0.402844 -0.070546 83.938536 DOCKED: USER NEWDPF dihe0 -117.28 -165.65 -36.01 -10.08 -110.34 -152.04 171.71 -10.12 -4.43 180.00 28.33 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.804 30.838 22.915 -0.26 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.580 30.219 24.515 -0.21 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.995 29.322 23.503 -0.22 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.467 29.896 25.307 -0.31 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -10.396 31.722 23.911 -0.21 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.109 29.647 22.712 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.291 31.415 24.706 -0.23 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.284 28.126 23.313 -0.22 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -6.773 28.702 25.104 -0.24 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.180 27.819 24.109 -0.17 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -11.114 33.010 24.159 -0.40 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.954 31.165 22.089 -0.32 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.797 31.316 20.714 -0.40 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -12.898 31.630 19.917 -0.45 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.465 31.151 20.053 -0.37 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.172 31.795 20.485 -0.40 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -14.330 31.642 21.883 -0.30 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.290 32.112 19.697 -0.46 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -13.212 31.326 22.670 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -15.604 31.808 22.451 -0.10 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -16.705 32.121 21.653 +0.01 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -16.549 32.273 20.278 -0.33 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -13.303 31.164 24.027 -0.13 +0.50 -0.359 OA DOCKED: ATOM 24 H UNK 0 -13.879 30.430 24.286 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -15.875 31.671 23.883 -0.30 -0.39 +0.236 C DOCKED: ATOM 26 O UNK 0 -15.936 30.581 24.446 -0.29 +0.49 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -17.943 32.285 22.206 -0.42 +0.48 -0.357 OA DOCKED: ATOM 28 H UNK 0 -18.548 32.655 21.542 +0.20 -0.26 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -17.630 32.582 19.506 -0.43 +0.38 -0.357 OA DOCKED: ATOM 30 H UNK 0 -18.353 32.896 20.072 +0.19 -0.23 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.172 32.288 18.212 -0.61 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -15.647 33.675 17.752 -0.54 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -15.916 31.189 17.436 -0.57 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.558 28.819 21.719 -0.18 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.952 27.999 22.053 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.630 27.132 22.296 -0.27 -0.26 +0.236 C DOCKED: ATOM 37 O UNK 0 -9.705 26.537 22.287 -0.29 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -6.987 30.815 26.391 -0.48 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.042 31.017 27.490 -0.41 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.529 32.175 25.838 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.488 26.657 23.922 -0.10 +0.45 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.686 26.625 24.465 +0.14 -0.30 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -5.690 28.395 25.876 -0.18 +0.55 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.440 27.472 25.703 +0.05 -0.34 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 31 of 250 Run: 31 Seed: 697245153 1725184622 [ Run 31 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.467 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.365 31.543 21.152 quatxyzw 0.397477 0.026035 0.902116 -0.165893 center -0.031 -0.021 0.194 ntor 11 -112.7324 -163.4824 -21.4492 -48.2981 -114.3379 -156.2073 177.5397 -179.6785 -0.8450 -178.7203 -8.1227 State: -11.365 31.543 21.152 0.403 0.026 0.915 -160.902 -112.73 -163.48 -21.45 -48.30 -114.34 -156.21 177.54 -179.68 -0.84 -178.72 -8.12 DOCKED: MODEL 31 DOCKED: USER Run = 31 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.02 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 245.04 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.30 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.12 kcal/mol DOCKED: USER Electrostatic Energy = -0.18 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.17 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.17 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.365489 31.543433 21.151513 DOCKED: USER NEWDPF quaternion0 0.397477 0.026035 0.902116 -0.165893 DOCKED: USER NEWDPF axisangle0 0.403062 0.026401 0.914792 -160.901718 DOCKED: USER NEWDPF quat0 0.403062 0.026401 0.914792 -160.901718 DOCKED: USER NEWDPF dihe0 -112.73 -163.48 -21.45 -48.30 -114.34 -156.21 177.54 -179.68 -0.84 -178.72 -8.12 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.376 31.735 21.228 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.237 32.278 23.261 -0.29 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.974 32.916 23.269 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.157 32.560 24.284 -0.32 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.620 31.107 21.219 -0.32 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.056 32.633 22.246 -0.23 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.544 31.376 22.229 -0.07 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.668 33.817 24.301 -0.37 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.834 33.458 25.302 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.592 34.086 25.311 -0.36 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.002 30.138 20.146 +0.20 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.418 31.451 20.173 -0.43 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.523 32.107 18.950 -0.52 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.606 31.838 17.933 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.603 33.107 18.685 +0.13 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.571 30.909 18.128 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.466 30.242 19.372 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.641 30.626 17.116 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.397 30.525 20.384 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.431 29.313 19.567 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.514 29.044 18.550 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.618 29.700 17.327 -0.42 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.346 29.912 21.607 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.566 30.159 22.126 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.234 28.570 20.813 -0.31 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.791 29.091 21.834 -0.17 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.509 28.139 18.739 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.932 28.128 17.957 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.718 29.429 16.338 -0.07 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.905 29.070 16.728 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.712 31.305 15.780 -0.58 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.931 30.306 14.633 -0.58 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.471 32.169 15.501 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.819 33.218 22.200 -0.07 +0.40 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.248 32.962 22.939 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.392 34.529 24.402 -0.32 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.326 33.955 24.614 -0.56 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.509 31.912 24.318 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.417 30.387 24.492 -0.32 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.349 32.254 23.076 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.295 34.964 26.313 -0.29 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.034 35.068 26.931 +0.20 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.734 33.729 26.292 -0.26 +0.85 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.537 33.205 26.131 -0.32 -0.72 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 32 of 250 Run: 32 Seed: 146786642 1826034821 [ Run 32 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.949 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.417 31.471 21.325 quatxyzw -0.106053 0.413370 -0.100525 -0.898762 center -0.031 -0.021 0.194 ntor 11 -86.7574 -149.3067 -0.6479 -53.1310 -62.2908 42.8879 -23.6664 -7.1724 -172.6059 176.2057 -25.7472 State: -11.417 31.471 21.325 -0.242 0.943 -0.229 -52.008 -86.76 -149.31 -0.65 -53.13 -62.29 42.89 -23.67 -7.17 -172.61 176.21 -25.75 DOCKED: MODEL 32 DOCKED: USER Run = 32 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.23 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 170.34 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.52 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.54 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.43 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.43 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.417334 31.470909 21.325033 DOCKED: USER NEWDPF quaternion0 -0.106053 0.413370 -0.100525 -0.898762 DOCKED: USER NEWDPF axisangle0 -0.241889 0.942826 -0.229280 -52.008432 DOCKED: USER NEWDPF quat0 -0.241889 0.942826 -0.229280 -52.008432 DOCKED: USER NEWDPF dihe0 -86.76 -149.31 -0.65 -53.13 -62.29 42.89 -23.67 -7.17 -172.61 176.21 -25.75 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.461 31.304 20.308 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.656 30.909 18.191 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.455 30.248 19.426 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.746 30.702 17.143 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.660 31.955 19.093 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.366 30.456 20.473 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.765 31.759 18.041 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.346 29.399 19.575 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.650 29.854 17.310 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.451 29.203 18.524 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.822 32.872 18.875 -0.48 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.398 31.511 21.399 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.719 31.094 21.263 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.623 31.290 22.307 +0.01 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.209 30.432 20.014 -0.08 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.217 31.906 23.502 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.873 32.330 23.639 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.114 32.112 24.562 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.977 32.125 22.578 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.467 32.946 24.834 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.371 33.143 25.878 -0.30 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.693 32.726 25.743 -0.34 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.666 32.512 22.652 +0.01 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.077 31.811 22.968 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.104 33.421 25.076 -0.30 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.126 32.678 25.042 -0.24 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.976 33.744 27.039 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.557 33.459 27.764 -0.23 -0.39 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.570 32.923 26.768 -0.31 +0.80 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.088 32.939 27.610 -0.27 -0.43 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.548 31.683 24.464 -0.50 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.698 30.153 24.474 -0.13 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.249 32.276 23.231 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.223 29.845 21.690 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.089 30.470 22.418 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.047 28.668 20.808 -0.29 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.756 27.475 20.819 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.918 31.378 15.815 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.937 32.909 15.942 -0.40 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -10.174 30.892 15.074 -0.50 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.374 28.375 18.669 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.134 28.259 19.600 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.770 29.656 16.286 -0.19 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.021 29.133 16.620 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 33 of 250 Run: 33 Seed: 1320675137 797783344 [ Run 33 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.372 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.732 30.256 22.627 quatxyzw -0.559560 0.285183 -0.015609 0.778023 center -0.031 -0.021 0.194 ntor 11 118.7820 -19.0974 -40.8933 -11.4059 115.5617 -12.4934 180.0000 10.1599 -3.6631 -180.0000 20.9805 State: -11.732 30.256 22.627 -0.891 0.454 -0.025 77.840 118.78 -19.10 -40.89 -11.41 115.56 -12.49 180.00 10.16 -3.66 -180.00 20.98 DOCKED: MODEL 33 DOCKED: USER Run = 33 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.51 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 3.14 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.79 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.88 kcal/mol DOCKED: USER Electrostatic Energy = +0.09 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.58 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.58 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.732077 30.255597 22.626833 DOCKED: USER NEWDPF quaternion0 -0.559560 0.285183 -0.015609 0.778023 DOCKED: USER NEWDPF axisangle0 -0.890685 0.453942 -0.024846 77.840171 DOCKED: USER NEWDPF quat0 -0.890685 0.453942 -0.024846 77.840171 DOCKED: USER NEWDPF dihe0 118.78 -19.10 -40.89 -11.41 115.56 -12.49 180.00 10.16 -3.66 -180.00 20.98 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.845 30.691 22.925 -0.27 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.638 30.015 24.526 -0.22 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.170 29.069 23.619 -0.23 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.534 29.663 25.319 -0.30 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -10.322 31.623 23.817 -0.18 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.274 29.422 22.826 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.225 31.288 24.613 -0.22 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.583 27.796 23.533 -0.22 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -6.964 28.393 25.220 -0.23 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.487 27.461 24.328 -0.18 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.905 32.994 23.953 -0.40 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.986 31.046 22.098 -0.32 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.824 31.196 20.724 -0.40 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -12.916 31.538 19.926 -0.44 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.496 31.001 20.064 -0.45 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.186 31.733 20.493 -0.41 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -14.350 31.580 21.891 -0.26 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.295 32.078 19.704 -0.46 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -13.240 31.236 22.678 -0.24 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -15.620 31.775 22.457 -0.12 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -16.712 32.117 21.659 +0.02 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -16.551 32.267 20.285 -0.32 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -13.337 31.074 24.034 -0.13 +0.50 -0.359 OA DOCKED: ATOM 24 H UNK 0 -13.615 31.879 24.497 +0.13 -0.32 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -15.897 31.642 23.889 -0.30 -0.39 +0.236 C DOCKED: ATOM 26 O UNK 0 -15.495 32.452 24.721 -0.26 +0.52 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -17.946 32.309 22.211 -0.41 +0.48 -0.357 OA DOCKED: ATOM 28 H UNK 0 -18.519 32.765 21.572 +0.18 -0.26 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -17.623 32.604 19.512 -0.44 +0.38 -0.357 OA DOCKED: ATOM 30 H UNK 0 -18.347 32.914 20.079 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.171 32.254 18.220 -0.62 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -15.594 33.659 17.765 -0.53 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -15.956 31.186 17.441 -0.57 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.832 28.550 21.931 -0.17 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.236 28.312 21.206 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -9.056 26.746 22.628 -0.26 -0.25 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.806 26.744 21.425 -0.27 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -6.933 30.632 26.293 -0.46 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.926 31.043 27.391 -0.44 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.367 31.880 25.597 -0.52 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.915 26.225 24.242 -0.13 +0.44 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.178 26.126 24.863 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -5.890 28.058 25.993 -0.09 +0.55 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.534 27.211 25.675 +0.08 -0.34 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 34 of 250 Run: 34 Seed: 1051407512 989845111 [ Run 34 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.386 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.493 31.557 21.337 quatxyzw -0.112391 0.412101 -0.097901 -0.898864 center -0.031 -0.021 0.194 ntor 11 -81.6642 -146.2861 -8.7198 122.4671 109.9301 -23.0739 -180.0000 -2.0200 -166.4742 8.9439 -27.5308 State: -11.493 31.557 21.337 -0.256 0.940 -0.223 -51.982 -81.66 -146.29 -8.72 122.47 109.93 -23.07 -180.00 -2.02 -166.47 8.94 -27.53 DOCKED: MODEL 34 DOCKED: USER Run = 34 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.13 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 37.66 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.41 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.17 kcal/mol DOCKED: USER Electrostatic Energy = -0.24 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.98 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.98 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.492953 31.557387 21.337164 DOCKED: USER NEWDPF quaternion0 -0.112391 0.412101 -0.097901 -0.898864 DOCKED: USER NEWDPF axisangle0 -0.256466 0.940381 -0.223402 -51.981708 DOCKED: USER NEWDPF quat0 -0.256466 0.940381 -0.223402 -51.981708 DOCKED: USER NEWDPF dihe0 -81.66 -146.29 -8.72 122.47 109.93 -23.07 -180.00 -2.02 -166.47 8.94 -27.53 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.534 31.381 20.322 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.724 30.984 18.210 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.517 30.337 19.450 -0.44 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.812 30.776 17.164 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.739 32.018 19.100 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.430 30.546 20.495 -0.33 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.841 31.822 18.051 -0.50 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.400 29.500 19.609 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.707 29.942 17.340 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.502 29.304 18.559 -0.38 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.910 32.920 18.873 -0.45 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.474 31.588 21.410 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.800 31.190 21.263 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.707 31.387 22.305 +0.00 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.292 30.547 20.005 -0.09 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.298 31.985 23.508 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.950 32.390 23.656 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.198 32.191 24.566 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.051 32.184 22.598 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.542 32.988 24.860 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.448 33.185 25.901 -0.30 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.774 32.787 25.756 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.736 32.553 22.682 -0.08 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.147 31.821 22.918 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.173 33.442 25.114 -0.30 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.199 32.698 25.024 -0.24 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.052 33.768 27.071 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.710 33.588 27.762 -0.19 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.655 32.985 26.778 -0.29 +0.82 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.541 33.148 26.417 -0.36 -0.73 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.637 31.782 24.457 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.821 30.263 24.601 -0.33 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.282 32.272 23.151 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.282 29.947 21.718 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.445 28.993 21.698 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.094 28.785 20.849 -0.27 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.799 27.877 21.283 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.990 31.438 15.829 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.404 30.440 14.737 -0.61 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.735 32.212 15.393 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.417 28.489 18.713 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.873 28.461 17.913 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.824 29.742 16.318 -0.24 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.112 29.162 16.635 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 35 of 250 Run: 35 Seed: 2106550581 1665478906 [ Run 35 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.672 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -10.157 29.039 24.303 quatxyzw 0.933610 -0.184974 -0.121148 -0.281922 center -0.031 -0.021 0.194 ntor 11 101.4299 -22.7227 -44.0700 -20.9459 -110.6578 -161.0057 176.7830 54.6767 14.3224 -14.2970 -176.7263 State: -10.157 29.039 24.303 0.973 -0.193 -0.126 -147.250 101.43 -22.72 -44.07 -20.95 -110.66 -161.01 176.78 54.68 14.32 -14.30 -176.73 DOCKED: MODEL 35 DOCKED: USER Run = 35 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.11 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 6.13 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.39 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.29 kcal/mol DOCKED: USER Electrostatic Energy = -0.10 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.28 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.28 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -10.157327 29.038529 24.303271 DOCKED: USER NEWDPF quaternion0 0.933610 -0.184974 -0.121148 -0.281922 DOCKED: USER NEWDPF axisangle0 0.973081 -0.192795 -0.126270 -147.250056 DOCKED: USER NEWDPF quat0 0.973081 -0.192795 -0.126270 -147.250056 DOCKED: USER NEWDPF dihe0 101.43 -22.72 -44.07 -20.95 -110.66 -161.01 176.78 54.68 14.32 -14.30 -176.73 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -9.281 28.975 24.844 -0.21 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -6.867 27.542 24.722 -0.26 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -7.418 28.102 23.545 -0.23 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -5.661 26.829 24.646 -0.30 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -8.739 28.425 26.003 -0.28 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.625 28.815 23.623 -0.19 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -7.541 27.713 25.943 -0.32 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -6.745 27.930 22.325 -0.26 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -5.006 26.668 23.424 -0.26 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -5.547 27.218 22.265 -0.25 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -9.411 28.575 27.331 -0.44 -0.05 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.528 29.717 24.913 -0.24 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.741 29.040 24.819 -0.27 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -12.941 29.748 24.884 -0.26 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -11.800 27.556 24.647 -0.25 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -12.944 31.143 25.046 -0.34 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -11.710 31.830 25.141 -0.28 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -14.143 31.870 25.113 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.512 31.102 25.073 -0.22 -0.12 +0.089 A DOCKED: ATOM 20 C UNK 0 -11.713 33.225 25.302 -0.33 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -12.914 33.933 25.368 -0.35 -0.18 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.127 33.257 25.274 -0.33 -0.18 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -9.289 31.711 25.160 -0.13 +0.45 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.012 32.133 24.333 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.495 34.030 25.411 -0.08 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.709 34.174 24.478 -0.66 +0.28 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.916 35.290 25.523 -0.30 +0.60 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.783 35.644 25.261 -0.17 -0.42 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.296 33.957 25.337 -0.25 +0.71 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.104 34.907 25.373 +0.14 -0.42 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.475 31.188 25.014 -0.43 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.122 31.375 23.633 -0.37 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -16.443 31.641 26.119 -0.21 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -9.206 29.378 22.519 -0.14 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.553 28.724 21.894 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.228 28.468 21.052 -0.26 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.213 28.017 20.471 -0.29 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.036 26.219 25.866 -0.42 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -3.539 26.546 25.976 -0.44 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -5.254 24.699 25.931 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -4.892 27.053 21.079 -0.13 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -4.061 26.568 21.191 +0.13 -0.23 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -3.832 25.975 23.357 +0.18 +0.48 -0.357 OA DOCKED: ATOM 44 H UNK 0 -3.163 26.542 22.939 +0.14 -0.29 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 36 of 250 Run: 36 Seed: 1617189149 478284888 [ Run 36 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.888 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.492 31.392 21.324 quatxyzw 0.409122 -0.052417 0.893802 -0.176040 center -0.031 -0.021 0.194 ntor 11 -38.8089 33.1204 173.8436 -26.1260 -89.8943 -163.0572 -179.6712 -179.5781 9.0780 -177.1012 -22.9582 State: -11.492 31.392 21.324 0.416 -0.053 0.908 -159.722 -38.81 33.12 173.84 -26.13 -89.89 -163.06 -179.67 -179.58 9.08 -177.10 -22.96 DOCKED: MODEL 36 DOCKED: USER Run = 36 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.63 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 87.21 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.91 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.73 kcal/mol DOCKED: USER Electrostatic Energy = -0.18 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.98 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.98 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.491674 31.391652 21.324088 DOCKED: USER NEWDPF quaternion0 0.409122 -0.052417 0.893802 -0.176040 DOCKED: USER NEWDPF axisangle0 0.415612 -0.053249 0.907982 -159.721654 DOCKED: USER NEWDPF quat0 0.415612 -0.053249 0.907982 -159.721654 DOCKED: USER NEWDPF dihe0 -38.81 33.12 173.84 -26.13 -89.89 -163.06 -179.67 -179.58 9.08 -177.10 -22.96 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.483 31.655 21.433 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.302 32.070 23.534 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.990 32.592 23.620 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.199 32.285 24.591 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.775 31.140 21.347 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.094 32.376 22.561 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.678 31.346 22.390 -0.01 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.613 33.315 24.763 -0.32 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.807 33.006 25.720 -0.38 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.517 33.520 25.806 -0.34 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.232 30.362 20.154 +0.10 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.548 31.438 20.342 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.775 32.038 19.107 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.880 31.833 18.057 -0.49 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.968 32.908 18.864 -0.48 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.744 31.026 18.229 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.513 30.417 19.486 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.834 30.810 17.183 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.424 30.634 20.532 -0.32 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.377 29.610 19.658 -0.36 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.482 29.405 18.608 -0.36 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.709 30.005 17.372 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.254 30.072 21.769 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.493 30.668 22.495 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.047 28.935 20.915 -0.23 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.887 27.719 20.994 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.378 28.619 18.776 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.507 28.040 19.545 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.830 29.798 16.350 -0.24 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.108 29.224 16.654 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -9.036 31.431 15.833 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.438 30.395 14.771 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.801 32.218 15.365 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.812 32.856 22.588 -0.17 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.180 32.238 22.985 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.283 33.897 24.952 -0.33 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.290 33.217 25.198 -0.32 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.601 31.753 24.546 -0.48 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.639 30.217 24.550 -0.19 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.391 32.300 23.346 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.151 34.225 26.917 -0.28 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.868 34.269 27.567 +0.15 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.686 33.213 26.744 -0.28 +0.83 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.528 32.784 26.519 -0.38 -0.69 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 37 of 250 Run: 37 Seed: 557711330 627538387 [ Run 37 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.146 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.582 31.472 21.347 quatxyzw -0.098375 0.398276 -0.115425 -0.904641 center -0.031 -0.021 0.194 ntor 11 -95.6454 -146.1494 -12.5279 95.0512 -112.1567 -171.1130 180.0000 -14.8973 -155.9838 2.0222 -30.1019 State: -11.582 31.472 21.347 -0.231 0.935 -0.271 -50.450 -95.65 -146.15 -12.53 95.05 -112.16 -171.11 180.00 -14.90 -155.98 2.02 -30.10 DOCKED: MODEL 37 DOCKED: USER Run = 37 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.17 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 35.36 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.45 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.24 kcal/mol DOCKED: USER Electrostatic Energy = -0.21 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.70 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.70 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.581901 31.471717 21.346941 DOCKED: USER NEWDPF quaternion0 -0.098375 0.398276 -0.115425 -0.904641 DOCKED: USER NEWDPF axisangle0 -0.230833 0.934538 -0.270839 -50.449972 DOCKED: USER NEWDPF quat0 -0.230833 0.934538 -0.270839 -50.449972 DOCKED: USER NEWDPF dihe0 -95.65 -146.15 -12.53 95.05 -112.16 -171.11 180.00 -14.90 -155.98 2.02 -30.10 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.593 31.306 20.329 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.724 30.857 18.280 -0.46 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.587 30.191 19.521 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.782 30.623 17.265 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.729 31.961 19.107 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.529 30.427 20.534 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.801 31.739 18.089 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.510 29.311 19.711 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.718 29.744 17.473 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.582 29.089 18.693 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.855 32.910 18.847 -0.46 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.563 31.540 21.384 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.906 31.245 21.167 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.842 31.468 22.177 +0.06 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.386 30.687 19.865 -0.22 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.446 31.990 23.420 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.080 32.290 23.640 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.375 32.221 24.446 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.152 32.059 22.612 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.684 32.811 24.882 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.620 33.035 25.892 -0.29 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.963 32.740 25.675 -0.37 -0.21 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.819 32.328 22.766 -0.16 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.332 31.612 23.200 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.300 33.155 25.212 -0.28 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.378 32.347 25.130 -0.19 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.235 33.544 27.100 -0.25 +0.60 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.959 33.440 27.740 -0.26 -0.40 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.872 32.963 26.668 -0.28 +0.87 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.545 33.589 26.357 -0.31 -0.75 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.833 31.922 24.260 -0.41 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -17.171 30.459 24.589 -0.54 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.323 32.275 22.847 -0.35 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.449 29.813 21.755 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.685 30.100 22.278 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.277 28.573 20.954 -0.31 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.732 29.077 21.933 -0.16 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.886 31.303 15.932 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.130 30.305 14.789 -0.60 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.654 32.169 15.625 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.536 28.230 18.877 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.964 28.188 18.097 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.807 29.519 16.481 -0.17 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.030 29.083 16.870 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 38 of 250 Run: 38 Seed: 1442374289 909206103 [ Run 38 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.370 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.306 31.126 21.343 quatxyzw -0.405306 0.111003 -0.885457 0.198421 center -0.031 -0.021 0.194 ntor 11 -101.9057 -158.7158 -24.1855 -37.2410 98.7252 -21.4751 -165.6598 -19.3714 0.8312 -170.8491 -25.0154 State: -11.306 31.126 21.343 -0.414 0.113 -0.903 157.111 -101.91 -158.72 -24.19 -37.24 98.73 -21.48 -165.66 -19.37 0.83 -170.85 -25.02 DOCKED: MODEL 38 DOCKED: USER Run = 38 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.62 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 88.56 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.90 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.93 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.47 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.47 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.305760 31.125955 21.343020 DOCKED: USER NEWDPF quaternion0 -0.405306 0.111003 -0.885457 0.198421 DOCKED: USER NEWDPF axisangle0 -0.413528 0.113255 -0.903420 157.110764 DOCKED: USER NEWDPF quat0 -0.413528 0.113255 -0.903420 157.110764 DOCKED: USER NEWDPF dihe0 -101.91 -158.72 -24.19 -37.24 98.73 -21.48 -165.66 -19.37 0.83 -170.85 -25.02 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.272 31.469 21.460 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.091 31.869 23.562 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.740 32.260 23.712 -0.28 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -14.989 32.076 24.622 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.602 31.084 21.311 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.844 32.052 22.652 -0.27 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.507 31.283 22.355 -0.05 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.325 32.845 24.920 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.559 32.658 25.815 -0.32 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.229 33.043 25.963 -0.25 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.101 30.456 20.049 -0.19 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.335 31.261 20.368 -0.41 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.506 31.950 19.171 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.610 31.754 18.120 -0.52 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.637 32.908 18.971 -0.42 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.530 30.866 18.253 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.358 30.165 19.472 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.620 30.656 17.206 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.269 30.375 20.519 -0.35 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.278 29.277 19.605 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.382 29.081 18.554 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.552 29.770 17.356 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.153 29.728 21.720 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.471 30.106 22.293 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.010 28.506 20.820 -0.31 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.641 29.026 21.870 -0.16 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.333 28.216 18.683 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.805 28.224 17.868 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.673 29.570 16.333 -0.13 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.903 29.077 16.658 +0.19 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.762 31.372 15.895 -0.58 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.014 30.404 14.729 -0.58 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.550 32.267 15.589 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.524 32.409 22.738 +0.13 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.370 33.349 22.562 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.952 33.284 25.177 -0.30 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.442 34.240 24.597 -0.57 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.432 31.681 24.511 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.620 30.156 24.536 -0.10 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.102 32.277 23.262 -0.37 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.826 33.614 27.136 -0.27 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.472 33.475 27.844 -0.22 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.437 32.858 26.840 -0.30 +0.78 -0.357 OA DOCKED: ATOM 44 H UNK 0 -14.930 32.974 27.662 -0.30 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 39 of 250 Run: 39 Seed: 2054580925 469994089 [ Run 39 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.222 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.565 31.460 21.113 quatxyzw -0.408506 0.020377 -0.889397 0.204157 center -0.031 -0.021 0.194 ntor 11 129.2202 -35.5342 -10.2297 -6.4896 -85.1896 -173.6147 -179.6075 -180.0000 -21.5756 -158.9062 -25.6469 State: -11.565 31.460 21.113 -0.417 0.021 -0.909 156.440 129.22 -35.53 -10.23 -6.49 -85.19 -173.61 -179.61 -180.00 -21.58 -158.91 -25.65 DOCKED: MODEL 39 DOCKED: USER Run = 39 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.92 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 287.09 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.21 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.01 kcal/mol DOCKED: USER Electrostatic Energy = -0.19 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.02 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.02 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.565182 31.459930 21.112783 DOCKED: USER NEWDPF quaternion0 -0.408506 0.020377 -0.889397 0.204157 DOCKED: USER NEWDPF axisangle0 -0.417295 0.020815 -0.908533 156.439746 DOCKED: USER NEWDPF quat0 -0.417295 0.020815 -0.908533 156.439746 DOCKED: USER NEWDPF dihe0 129.22 -35.53 -10.23 -6.49 -85.19 -173.61 -179.61 -180.00 -21.58 -158.91 -25.65 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.548 31.757 21.216 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.318 32.386 23.305 -0.22 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.992 32.878 23.328 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.191 32.708 24.356 -0.31 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.853 31.271 21.192 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.120 32.555 22.276 -0.24 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.733 31.583 22.229 -0.20 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.577 33.680 24.404 -0.35 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.761 33.506 25.417 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.457 33.992 25.441 -0.36 -0.18 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.351 30.413 20.072 +0.13 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.637 31.430 20.131 -0.43 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.902 31.888 18.844 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -11.031 31.577 17.800 -0.36 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -13.110 32.716 18.539 -0.40 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.882 30.803 18.030 -0.39 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.614 30.337 19.340 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.996 30.480 16.991 -0.47 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.501 30.660 20.378 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.465 29.563 19.570 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.594 29.252 18.525 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.858 29.710 17.238 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.294 30.239 21.665 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.130 29.287 21.734 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.096 29.033 20.884 -0.23 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.858 28.346 21.561 -0.25 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.478 28.497 18.749 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.873 28.582 17.993 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -7.003 29.399 16.222 -0.19 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.458 28.637 16.478 +0.22 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -9.239 30.948 15.586 -0.58 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.914 29.862 14.548 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.468 32.238 15.262 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.827 33.002 22.244 -0.14 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.194 32.369 22.615 +0.12 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.230 34.240 24.524 -0.35 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.286 33.605 24.988 -0.42 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.606 32.212 24.375 -0.40 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.713 30.786 24.940 +0.00 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.265 32.283 22.988 -0.32 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.054 34.773 26.486 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.758 34.886 27.142 +0.20 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.615 33.818 26.435 -0.28 +0.83 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.475 33.399 26.255 -0.28 -0.72 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 40 of 250 Run: 40 Seed: 1559109708 597860900 [ Run 40 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.277 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.486 31.368 21.314 quatxyzw -0.409581 0.057923 -0.892893 0.177849 center -0.031 -0.021 0.194 ntor 11 -51.3752 34.4192 -163.8602 -31.3255 -107.0397 -162.7876 -161.6394 140.7811 6.9366 -175.4406 -23.1867 State: -11.486 31.368 21.314 -0.416 0.059 -0.907 159.511 -51.38 34.42 -163.86 -31.33 -107.04 -162.79 -161.64 140.78 6.94 -175.44 -23.19 DOCKED: MODEL 40 DOCKED: USER Run = 40 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.85 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 60.59 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.13 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.89 kcal/mol DOCKED: USER Electrostatic Energy = -0.24 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.15 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.15 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.485664 31.367982 21.313671 DOCKED: USER NEWDPF quaternion0 -0.409581 0.057923 -0.892893 0.177849 DOCKED: USER NEWDPF axisangle0 -0.416217 0.058861 -0.907358 159.511040 DOCKED: USER NEWDPF quat0 -0.416217 0.058861 -0.907358 159.511040 DOCKED: USER NEWDPF dihe0 -51.38 34.42 -163.86 -31.33 -107.04 -162.79 -161.64 140.78 6.94 -175.44 -23.19 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.475 31.638 21.424 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.291 32.049 23.529 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.975 32.560 23.619 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.186 32.263 24.588 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.771 31.135 21.334 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.080 32.346 22.559 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.673 31.339 22.379 -0.01 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.593 33.270 24.769 -0.31 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.789 32.970 25.723 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.495 33.474 25.814 -0.33 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.234 30.371 20.134 +0.06 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.541 31.424 20.332 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.766 32.032 19.101 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.873 31.829 18.049 -0.49 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.955 32.909 18.864 -0.48 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.740 31.015 18.216 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.512 30.397 19.469 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.832 30.800 17.168 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.422 30.612 20.516 -0.32 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.380 29.584 19.636 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.486 29.381 18.584 -0.36 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.711 29.989 17.352 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.254 30.042 21.750 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.300 30.682 22.476 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.052 28.900 20.888 -0.24 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.876 27.685 20.956 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.386 28.588 18.746 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.631 27.794 19.251 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.833 29.783 16.328 -0.24 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.073 29.273 16.650 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -9.031 31.431 15.822 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.387 30.396 14.743 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.812 32.258 15.381 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.794 32.816 22.590 -0.14 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.224 32.328 23.202 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.258 33.840 24.963 -0.32 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.269 33.150 25.198 -0.31 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.593 31.743 24.538 -0.49 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.645 30.207 24.570 -0.19 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.365 32.274 23.319 -0.44 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.124 34.166 26.931 -0.29 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.710 33.981 27.680 +0.03 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.666 33.176 26.749 -0.28 +0.83 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.543 33.362 26.372 -0.34 -0.74 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 41 of 250 Run: 41 Seed: 2069065749 177672823 [ Run 41 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.398 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.453 31.515 21.376 quatxyzw 0.106146 -0.404950 0.102382 0.902367 center -0.031 -0.021 0.194 ntor 11 114.6795 -18.8998 -2.5838 109.3987 -61.1542 39.6847 51.4153 -3.3584 -170.6971 0.0875 -25.2085 State: -11.453 31.515 21.376 0.246 -0.940 0.238 51.058 114.68 -18.90 -2.58 109.40 -61.15 39.68 51.42 -3.36 -170.70 0.09 -25.21 DOCKED: MODEL 41 DOCKED: USER Run = 41 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.12 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 38.22 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.40 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.17 kcal/mol DOCKED: USER Electrostatic Energy = -0.23 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.00 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.00 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.453340 31.514898 21.376349 DOCKED: USER NEWDPF quaternion0 0.106146 -0.404950 0.102382 0.902367 DOCKED: USER NEWDPF axisangle0 0.246295 -0.939629 0.237563 51.058068 DOCKED: USER NEWDPF quat0 0.246295 -0.939629 0.237563 51.058068 DOCKED: USER NEWDPF dihe0 114.68 -18.90 -2.58 109.40 -61.15 39.68 51.42 -3.36 -170.70 0.09 -25.21 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.478 31.346 20.359 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.635 30.944 18.277 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.457 30.286 19.517 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.706 30.733 17.246 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.655 31.993 19.139 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.387 30.497 20.547 -0.33 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.740 31.794 18.104 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.352 29.436 19.689 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.614 29.885 17.436 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.437 29.237 18.655 -0.37 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.811 32.910 18.897 -0.46 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.436 31.556 21.432 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.751 31.129 21.277 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.674 31.329 22.304 +0.03 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.216 30.453 20.026 -0.08 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.292 31.958 23.500 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.954 32.392 23.656 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.209 32.167 24.543 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.038 32.182 22.613 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.572 33.021 24.852 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.495 33.220 25.879 -0.31 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.811 32.794 25.725 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.731 32.579 22.706 -0.08 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.626 33.541 22.751 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.216 33.506 25.114 -0.31 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.741 34.488 24.549 -0.42 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.124 33.834 27.041 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.734 33.576 27.753 -0.19 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.708 32.995 26.733 -0.29 +0.83 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.539 33.335 26.365 -0.34 -0.74 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.638 31.728 24.424 -0.48 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.783 30.200 24.492 -0.23 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.308 32.268 23.150 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.267 29.889 21.767 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.163 30.517 22.498 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.076 28.708 20.930 -0.27 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.843 27.502 20.954 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.853 31.406 15.914 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.042 30.396 14.771 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.674 32.343 15.603 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.365 28.409 18.822 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.632 27.534 19.140 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.715 29.683 16.429 -0.21 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.003 29.110 16.761 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 42 of 250 Run: 42 Seed: 1815755632 1591389702 [ Run 42 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.385 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -12.006 30.397 23.156 quatxyzw 0.321122 0.423366 -0.845242 0.056641 center -0.031 -0.021 0.194 ntor 11 111.5017 -17.8647 -8.9305 -11.5142 -116.7827 -164.4311 174.6591 1.9685 180.0000 -6.4869 13.6382 State: -12.006 30.397 23.156 0.322 0.424 -0.847 173.506 111.50 -17.86 -8.93 -11.51 -116.78 -164.43 174.66 1.97 180.00 -6.49 13.64 DOCKED: MODEL 42 DOCKED: USER Run = 42 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.43 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 3.59 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.71 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.78 kcal/mol DOCKED: USER Electrostatic Energy = +0.07 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.68 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.68 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -12.006213 30.397112 23.155796 DOCKED: USER NEWDPF quaternion0 0.321122 0.423366 -0.845242 0.056641 DOCKED: USER NEWDPF axisangle0 0.321639 0.424046 -0.846601 173.505887 DOCKED: USER NEWDPF quat0 0.321639 0.424046 -0.846601 173.505887 DOCKED: USER NEWDPF dihe0 111.50 -17.86 -8.93 -11.51 -116.78 -164.43 174.66 1.97 180.00 -6.49 13.64 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.165 31.074 22.394 -0.30 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.288 31.870 20.734 -0.35 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.508 31.670 22.117 -0.27 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.358 32.268 19.918 -0.42 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.948 31.271 21.032 -0.38 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.436 31.272 22.933 -0.24 -0.12 +0.089 A DOCKED: ATOM 7 C UNK 0 -13.001 31.666 20.207 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.794 31.873 22.643 -0.11 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.630 32.464 20.458 -0.02 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.847 32.268 21.818 -0.01 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.600 31.070 20.416 -0.38 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.063 30.665 23.248 -0.25 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.454 31.595 24.084 -0.24 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.395 31.207 24.906 -0.26 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.903 33.021 24.131 -0.41 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.933 29.881 24.902 -0.23 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.553 28.935 24.051 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.869 29.474 25.722 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.617 29.343 23.231 -0.23 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.091 27.609 24.047 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -8.032 27.221 24.869 -0.20 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.422 28.151 25.706 -0.24 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -11.257 28.474 22.388 -0.11 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.704 28.184 21.647 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -9.662 26.555 23.207 -0.13 -0.25 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.490 26.510 21.991 -0.27 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -7.582 25.932 24.864 -0.23 +0.44 -0.357 OA DOCKED: ATOM 28 H UNK 0 -7.044 25.774 25.657 +0.06 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.387 27.764 26.504 -0.18 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.061 26.897 26.215 +0.07 -0.33 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.177 30.440 26.638 -0.48 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.127 31.011 27.703 -0.36 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.494 31.582 25.870 -0.51 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.588 31.063 24.277 -0.16 +0.51 -0.359 OA DOCKED: ATOM 35 H UNK 0 -14.201 30.342 24.485 +0.11 -0.32 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -16.127 31.694 24.058 -0.31 -0.41 +0.236 C DOCKED: ATOM 37 O UNK 0 -16.238 30.587 24.579 -0.31 +0.51 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.174 32.494 18.446 -0.63 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.615 33.902 18.016 -0.61 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.895 31.432 17.601 -0.66 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -18.097 32.467 22.331 -0.33 +0.50 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.712 32.800 21.660 +0.18 -0.28 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.665 32.852 19.659 -0.46 +0.39 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.456 32.969 20.213 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 43 of 250 Run: 43 Seed: 238524694 583089263 [ Run 43 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.310 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.421 31.416 21.408 quatxyzw -0.088961 0.406771 -0.113104 -0.902126 center -0.031 -0.021 0.194 ntor 11 114.0415 -14.7865 -7.4906 130.1693 -53.8320 31.7275 32.1198 -11.7603 -172.1533 13.1697 -23.1134 State: -11.421 31.416 21.408 -0.206 0.943 -0.262 -51.122 114.04 -14.79 -7.49 130.17 -53.83 31.73 32.12 -11.76 -172.15 13.17 -23.11 DOCKED: MODEL 43 DOCKED: USER Run = 43 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.03 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 44.17 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.32 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.09 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.99 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.99 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.420579 31.416103 21.408163 DOCKED: USER NEWDPF quaternion0 -0.088961 0.406771 -0.113104 -0.902126 DOCKED: USER NEWDPF axisangle0 -0.206179 0.942749 -0.262135 -51.122210 DOCKED: USER NEWDPF quat0 -0.206179 0.942749 -0.262135 -51.122210 DOCKED: USER NEWDPF dihe0 114.04 -14.79 -7.49 130.17 -53.83 31.73 32.12 -11.76 -172.15 13.17 -23.11 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.448 31.271 20.387 -0.41 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.614 30.854 18.300 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.462 30.163 19.525 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.690 30.635 17.267 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.600 31.951 19.182 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.387 30.382 20.558 -0.35 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.689 31.745 18.145 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.387 29.272 19.680 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.627 29.747 17.439 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.476 29.066 18.643 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.724 32.912 18.958 -0.42 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.401 31.489 21.463 -0.36 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.720 31.071 21.313 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.639 31.278 22.342 +0.02 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.193 30.396 20.064 -0.05 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.249 31.906 23.536 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.907 32.331 23.687 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.160 32.123 24.581 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.996 32.114 22.642 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.517 32.959 24.881 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.436 33.166 25.911 -0.29 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.755 32.749 25.762 -0.35 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.686 32.502 22.730 -0.03 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.574 33.464 22.764 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.157 33.436 25.139 -0.30 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.703 34.456 24.626 -0.44 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.057 33.779 27.071 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.709 33.589 27.766 -0.19 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.647 32.957 26.772 -0.29 +0.82 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.548 32.980 26.411 -0.38 -0.72 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.593 31.693 24.467 -0.49 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.745 30.164 24.502 -0.18 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.273 32.265 23.213 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.291 29.743 21.765 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.281 30.350 22.519 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.139 28.508 20.904 -0.31 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.087 27.281 20.922 -0.27 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.811 31.343 15.949 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.345 30.421 14.842 -0.61 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.484 31.984 15.511 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.432 28.199 18.794 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.668 27.448 19.359 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.734 29.538 16.429 -0.15 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.975 29.045 16.786 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 44 of 250 Run: 44 Seed: 751920419 1290185935 [ Run 44 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.099 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.780 30.395 22.914 quatxyzw -0.304073 -0.409867 0.858600 -0.048517 center -0.031 -0.021 0.194 ntor 11 -142.1242 -28.4092 -41.1660 -27.9727 -113.0796 -165.6523 166.6833 14.2497 180.0000 -2.9947 21.2760 State: -11.780 30.395 22.914 -0.304 -0.410 0.860 -174.438 -142.12 -28.41 -41.17 -27.97 -113.08 -165.65 166.68 14.25 180.00 -2.99 21.28 DOCKED: MODEL 44 DOCKED: USER Run = 44 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.53 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 3.02 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.81 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.89 kcal/mol DOCKED: USER Electrostatic Energy = +0.08 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.29 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.29 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.779924 30.394560 22.914460 DOCKED: USER NEWDPF quaternion0 -0.304073 -0.409867 0.858600 -0.048517 DOCKED: USER NEWDPF axisangle0 -0.304431 -0.410350 0.859613 -174.438191 DOCKED: USER NEWDPF quat0 -0.304431 -0.410350 0.859613 -174.438191 DOCKED: USER NEWDPF dihe0 -142.12 -28.41 -41.17 -27.97 -113.08 -165.65 166.68 14.25 180.00 -2.99 21.28 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.977 31.039 22.134 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.168 31.728 20.515 -0.40 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.340 31.576 21.911 -0.25 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.272 32.073 19.720 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.808 31.189 20.759 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.235 31.231 22.706 -0.24 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.895 31.531 19.955 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.613 31.772 22.471 -0.12 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.530 32.263 20.293 -0.33 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.700 32.114 21.666 +0.01 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.476 30.992 20.107 -0.44 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.840 30.685 22.966 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.325 31.614 23.865 -0.19 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.234 31.279 24.666 -0.23 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.913 32.983 24.002 -0.40 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.643 30.007 24.579 -0.23 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.168 29.063 23.664 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.544 29.654 25.377 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.267 29.417 22.866 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.578 27.792 23.577 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.486 27.456 24.379 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.970 28.385 25.278 -0.23 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.818 28.547 21.965 -0.18 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.835 27.630 22.279 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -9.042 26.744 22.666 -0.26 -0.25 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.039 26.877 21.445 -0.25 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.911 26.221 24.292 -0.13 +0.44 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.039 26.238 24.722 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.901 28.050 26.056 -0.05 +0.56 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.653 27.127 25.886 +0.08 -0.34 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.951 30.621 26.359 -0.47 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.952 31.025 27.452 -0.42 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.383 31.872 25.671 -0.53 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.339 31.070 24.061 -0.14 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.884 30.310 24.315 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.897 31.640 23.901 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.989 30.551 24.462 -0.29 +0.49 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.140 32.247 18.236 -0.62 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.544 33.658 17.779 -0.52 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.935 31.189 17.453 -0.58 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.937 32.307 22.211 -0.42 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.547 32.718 21.581 +0.19 -0.26 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.599 32.600 19.514 -0.44 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.316 32.910 20.092 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 45 of 250 Run: 45 Seed: 1019618950 415108149 [ Run 45 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.639 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.533 31.320 21.221 quatxyzw 0.394629 -0.085510 0.893971 -0.194351 center -0.031 -0.021 0.194 ntor 11 -32.8532 34.5976 -163.3100 -26.6273 -68.5732 -2.3873 -158.1434 -158.8745 -19.8912 -165.3183 -26.0499 State: -11.533 31.320 21.221 0.402 -0.087 0.911 -157.586 -32.85 34.60 -163.31 -26.63 -68.57 -2.39 -158.14 -158.87 -19.89 -165.32 -26.05 DOCKED: MODEL 45 DOCKED: USER Run = 45 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.97 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 49.03 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.25 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.14 kcal/mol DOCKED: USER Electrostatic Energy = -0.12 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.39 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.39 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.533225 31.319795 21.221031 DOCKED: USER NEWDPF quaternion0 0.394629 -0.085510 0.893971 -0.194351 DOCKED: USER NEWDPF axisangle0 0.402300 -0.087172 0.911348 -157.586397 DOCKED: USER NEWDPF quat0 0.402300 -0.087172 0.911348 -157.586397 DOCKED: USER NEWDPF dihe0 -32.85 34.60 -163.31 -26.63 -68.57 -2.39 -158.14 -158.87 -19.89 -165.32 -26.05 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.511 31.639 21.306 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.377 32.086 23.358 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -13.040 32.523 23.510 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.298 32.317 24.392 -0.38 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.827 31.210 21.155 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.120 32.292 22.475 -0.29 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.754 31.431 22.173 +0.04 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.663 33.177 24.694 -0.30 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.905 32.968 25.561 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.590 33.398 25.712 -0.33 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.286 30.507 19.917 -0.12 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.550 31.407 20.240 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.731 32.016 19.002 -0.51 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.812 31.796 17.976 -0.49 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.898 32.912 18.730 -0.41 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.698 30.964 18.176 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.515 30.346 19.436 -0.44 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.764 30.732 17.154 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.449 30.578 20.457 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.401 29.514 19.636 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.482 29.294 18.610 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.662 29.902 17.371 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.325 30.009 21.696 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.657 30.573 22.411 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.120 28.828 20.899 -0.26 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.962 27.612 20.973 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.400 28.484 18.805 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.673 27.691 19.296 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.760 29.680 16.373 -0.21 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.055 29.097 16.696 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.916 31.362 15.802 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.602 30.378 14.664 -0.53 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.063 32.632 15.654 -0.50 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.813 32.690 22.565 -0.16 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.192 31.951 22.640 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.308 33.668 24.951 -0.31 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.929 34.785 24.606 -0.40 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.727 31.875 24.276 -0.44 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.888 30.364 24.508 -0.44 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.351 32.274 22.930 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.224 34.036 26.863 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.815 33.818 27.599 -0.04 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.807 33.191 26.562 -0.29 +0.87 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.543 32.564 26.458 -0.37 -0.66 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 46 of 250 Run: 46 Seed: 642932150 1859406350 [ Run 46 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.921 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.803 28.501 21.927 quatxyzw -0.102111 -0.858762 -0.219255 0.451695 center -0.031 -0.021 0.194 ntor 11 -102.9135 180.0000 -17.0106 -10.5062 -98.7002 -154.6267 170.6513 -0.1705 -16.2901 5.7117 -35.8494 State: -6.803 28.501 21.927 -0.114 -0.963 -0.246 126.295 -102.91 180.00 -17.01 -10.51 -98.70 -154.63 170.65 -0.17 -16.29 5.71 -35.85 DOCKED: MODEL 46 DOCKED: USER Run = 46 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.44 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 3.51 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.72 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.24 kcal/mol DOCKED: USER Electrostatic Energy = -0.48 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.20 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.20 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.802775 28.501259 21.926533 DOCKED: USER NEWDPF quaternion0 -0.102111 -0.858762 -0.219255 0.451695 DOCKED: USER NEWDPF axisangle0 -0.114452 -0.962552 -0.245754 126.295025 DOCKED: USER NEWDPF quat0 -0.114452 -0.962552 -0.245754 126.295025 DOCKED: USER NEWDPF dihe0 -102.91 180.00 -17.01 -10.51 -98.70 -154.63 170.65 -0.17 -16.29 5.71 -35.85 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -7.807 28.685 21.777 -0.22 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.413 30.048 19.919 -0.41 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.345 29.236 19.470 -0.44 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -10.207 30.723 18.978 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -8.858 29.484 22.220 -0.08 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.552 28.562 20.411 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.656 30.161 21.298 -0.17 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.102 29.124 18.091 -0.41 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.950 30.600 17.612 -0.10 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -8.900 29.801 17.169 -0.25 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -9.165 29.642 23.676 -0.25 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.981 27.980 22.743 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.577 27.147 23.685 -0.26 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.788 26.469 24.614 -0.30 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -9.059 26.952 23.735 -0.32 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.391 26.615 24.613 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.786 27.463 23.654 -0.30 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.583 25.941 25.541 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.595 28.138 22.727 -0.26 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.389 27.609 23.653 -0.30 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.600 26.931 24.582 -0.24 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.196 26.097 25.525 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -5.067 28.970 21.776 -0.16 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -4.662 28.496 21.035 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.666 28.460 22.706 -0.11 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -2.254 28.049 21.624 -0.21 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.242 27.075 24.582 -0.17 +0.81 -0.357 OA DOCKED: ATOM 28 H UNK 0 -0.848 26.434 25.197 -0.25 -0.81 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.417 25.440 26.431 -0.28 +0.82 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.530 25.832 26.443 -0.24 -0.77 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.177 25.033 26.578 -0.52 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -4.583 25.280 27.974 +0.20 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -5.040 23.550 26.198 -0.47 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -6.506 27.762 20.037 -0.20 +0.40 -0.359 OA DOCKED: ATOM 35 H UNK 0 -5.698 28.258 19.837 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.026 28.310 17.523 -0.23 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -5.837 28.555 17.714 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -11.351 31.594 19.405 -0.52 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -12.712 31.005 19.000 -0.33 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -11.217 33.031 18.874 -0.37 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -8.665 29.690 15.828 -0.24 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -9.365 30.106 15.305 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.727 31.258 16.703 -0.08 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.398 31.053 15.811 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 47 of 250 Run: 47 Seed: 808792026 622890278 [ Run 47 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.949 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -10.235 29.028 24.254 quatxyzw -0.942349 0.276360 0.106488 0.155767 center -0.031 -0.021 0.194 ntor 11 57.9142 180.0000 -40.2809 -16.9700 -110.0730 -157.1677 -167.5261 -115.9038 14.5999 2.1280 -153.0471 State: -10.235 29.028 24.254 -0.954 0.280 0.108 162.077 57.91 180.00 -40.28 -16.97 -110.07 -157.17 -167.53 -115.90 14.60 2.13 -153.05 DOCKED: MODEL 47 DOCKED: USER Run = 47 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.92 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 1.58 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -11.20 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.11 kcal/mol DOCKED: USER Electrostatic Energy = -0.09 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.75 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.75 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -10.235377 29.027611 24.254135 DOCKED: USER NEWDPF quaternion0 -0.942349 0.276360 0.106488 0.155767 DOCKED: USER NEWDPF axisangle0 -0.953994 0.279775 0.107804 162.077416 DOCKED: USER NEWDPF quat0 -0.953994 0.279775 0.107804 162.077416 DOCKED: USER NEWDPF dihe0 57.91 180.00 -40.28 -16.97 -110.07 -157.17 -167.53 -115.90 14.60 2.13 -153.05 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -9.472 28.683 24.857 -0.22 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.353 26.848 24.676 -0.28 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -7.620 27.729 23.601 -0.23 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -6.291 25.936 24.571 -0.35 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -9.209 27.817 25.915 -0.29 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.682 28.640 23.708 -0.19 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -8.157 26.905 25.826 -0.32 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -6.816 27.671 22.451 -0.26 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -5.502 25.893 23.420 -0.29 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -5.764 26.759 22.362 -0.10 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.032 27.833 27.164 -0.31 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.568 29.632 24.956 -0.24 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.875 29.168 25.076 -0.31 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -12.931 30.075 25.172 -0.34 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.189 27.706 25.104 -0.25 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -12.693 31.459 25.150 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -11.363 31.930 25.029 -0.28 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -13.743 32.385 25.245 -0.36 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.313 31.003 24.934 -0.21 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -11.125 33.313 25.008 -0.35 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -12.181 34.220 25.103 -0.38 -0.17 +0.114 A DOCKED: ATOM 22 C UNK 0 -13.488 33.757 25.223 -0.33 -0.17 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -9.007 31.398 24.815 -0.12 +0.45 -0.359 OA DOCKED: ATOM 24 H UNK 0 -8.573 31.050 24.022 +0.11 -0.27 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -9.790 33.903 24.885 +0.15 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.091 34.171 25.860 -0.70 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.949 35.566 25.080 -0.35 +0.55 -0.357 OA DOCKED: ATOM 28 H UNK 0 -12.785 36.036 24.925 -0.27 -0.40 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -14.515 34.650 25.314 -0.26 +0.64 -0.357 OA DOCKED: ATOM 30 H UNK 0 -14.182 35.546 25.145 -0.16 -0.42 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.169 31.935 25.372 -0.48 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -15.941 32.071 24.050 -0.44 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -15.912 32.673 26.498 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.989 29.516 22.701 -0.13 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.357 29.083 21.917 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.006 28.536 21.286 -0.17 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.994 28.462 20.558 -0.28 +0.32 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.967 24.984 25.684 -0.40 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -4.583 25.254 26.294 -0.56 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.074 23.516 25.241 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -4.981 26.704 21.245 +0.00 +0.39 -0.357 OA DOCKED: ATOM 42 H UNK 0 -4.437 25.902 21.226 +0.19 -0.21 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -4.470 25.005 23.325 -0.07 +0.50 -0.357 OA DOCKED: ATOM 44 H UNK 0 -4.835 24.104 23.341 -0.36 -0.35 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 48 of 250 Run: 48 Seed: 227116172 1806435983 [ Run 48 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.146 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.413 31.444 21.395 quatxyzw 0.092827 -0.396877 0.112783 0.906174 center -0.031 -0.021 0.194 ntor 11 116.7674 -16.4227 -3.7028 99.7733 -52.9106 12.0184 -179.6319 -24.6272 -170.0785 8.4299 -24.0298 State: -11.413 31.444 21.395 0.219 -0.938 0.267 50.036 116.77 -16.42 -3.70 99.77 -52.91 12.02 -179.63 -24.63 -170.08 8.43 -24.03 DOCKED: MODEL 48 DOCKED: USER Run = 48 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.10 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 39.78 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.38 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.15 kcal/mol DOCKED: USER Electrostatic Energy = -0.23 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.77 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.77 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.412530 31.443607 21.395452 DOCKED: USER NEWDPF quaternion0 0.092827 -0.396877 0.112783 0.906174 DOCKED: USER NEWDPF axisangle0 0.219499 -0.938455 0.266686 50.036155 DOCKED: USER NEWDPF quat0 0.219499 -0.938455 0.266686 50.036155 DOCKED: USER NEWDPF dihe0 116.77 -16.42 -3.70 99.77 -52.91 12.02 -179.63 -24.63 -170.08 8.43 -24.03 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.419 31.290 20.375 -0.41 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.540 30.868 18.329 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.408 30.187 19.563 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.594 30.647 17.317 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.550 31.960 19.161 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.355 30.410 20.575 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.617 31.751 18.145 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.331 29.306 19.747 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.529 29.767 17.518 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.398 29.097 18.731 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.676 32.911 18.908 -0.45 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.394 31.510 21.429 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.712 31.100 21.249 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.652 31.310 22.257 +0.04 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.160 30.431 19.988 -0.14 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.286 31.933 23.462 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.946 32.350 23.644 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.220 32.152 24.486 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.013 32.131 22.619 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.580 32.973 24.848 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.521 33.183 25.857 -0.31 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.839 32.773 25.677 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.703 32.512 22.738 -0.05 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.590 33.471 22.819 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.224 33.442 25.137 -0.30 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.742 34.445 24.616 -0.43 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.165 33.791 27.027 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.801 33.554 27.722 -0.20 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.752 32.984 26.668 -0.29 +0.84 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.511 33.473 26.311 -0.30 -0.73 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.652 31.730 24.339 -0.48 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.819 30.204 24.418 -0.24 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.286 32.267 23.046 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.280 29.781 21.788 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.303 30.394 22.538 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.103 28.553 20.982 -0.29 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.385 27.363 21.096 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.692 31.343 15.991 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.086 30.381 14.859 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.397 32.087 15.629 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.352 28.237 18.909 -0.23 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.774 28.209 18.133 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.614 29.555 16.528 -0.15 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.782 29.259 16.935 +0.15 -0.26 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 49 of 250 Run: 49 Seed: 939379194 1582512144 [ Run 49 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.901 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.371 31.499 21.426 quatxyzw -0.100956 0.379684 -0.140131 -0.908851 center -0.031 -0.021 0.194 ntor 11 -111.3871 -167.4331 -24.0005 -180.0000 113.4533 -15.6532 176.6580 -0.3605 -174.2909 1.3949 -13.8341 State: -11.371 31.499 21.426 -0.242 0.910 -0.336 -49.306 -111.39 -167.43 -24.00 -180.00 113.45 -15.65 176.66 -0.36 -174.29 1.39 -13.83 DOCKED: MODEL 49 DOCKED: USER Run = 49 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.40 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 128.20 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.68 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.55 kcal/mol DOCKED: USER Electrostatic Energy = -0.13 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.22 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.22 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.370926 31.498954 21.426001 DOCKED: USER NEWDPF quaternion0 -0.100956 0.379684 -0.140131 -0.908851 DOCKED: USER NEWDPF axisangle0 -0.242032 0.910252 -0.335948 -49.305790 DOCKED: USER NEWDPF quat0 -0.242032 0.910252 -0.335948 -49.305790 DOCKED: USER NEWDPF dihe0 -111.39 -167.43 -24.00 -180.00 113.45 -15.65 176.66 -0.36 -174.29 1.39 -13.83 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.347 31.304 20.413 -0.41 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.415 30.728 18.457 -0.45 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.354 30.093 19.720 -0.40 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.442 30.429 17.489 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.407 31.929 19.170 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.327 30.392 20.686 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.448 31.643 18.198 -0.53 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.320 29.179 19.979 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.422 29.518 17.764 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.361 28.893 19.006 -0.38 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.485 32.912 18.837 -0.45 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.350 31.605 21.421 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.625 31.058 21.311 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.591 31.343 22.276 -0.04 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -13.999 30.159 20.176 +0.20 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.294 32.180 23.364 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.997 32.737 23.474 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.255 32.479 24.342 -0.34 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.037 32.439 22.494 -0.27 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.700 33.574 24.561 -0.34 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.667 33.860 25.526 -0.35 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.942 33.313 25.417 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.766 32.946 22.547 -0.09 +0.41 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.243 32.590 23.281 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.393 34.199 24.768 -0.35 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.425 33.584 25.210 -0.37 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.378 34.675 26.582 -0.28 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.155 34.741 27.163 +0.19 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.882 33.599 26.363 -0.25 +0.89 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.536 32.883 26.399 -0.38 -0.70 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.644 31.916 24.268 -0.45 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.666 30.395 24.488 -0.37 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.345 32.271 22.947 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.320 29.811 21.926 -0.19 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.501 28.859 21.902 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.167 28.468 21.250 -0.29 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.894 27.535 21.580 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.465 31.074 16.135 -0.57 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.686 30.052 15.009 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.196 31.898 15.863 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.357 28.002 19.257 -0.23 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.787 27.877 18.485 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.481 29.231 16.818 -0.11 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.856 28.585 17.191 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 50 of 250 Run: 50 Seed: 570028813 1287540870 [ Run 50 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.891 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.353 27.921 21.227 quatxyzw 0.533972 0.263786 -0.787451 0.158781 center -0.031 -0.021 0.194 ntor 11 -124.3035 -172.6452 -36.7957 -22.9774 -116.8808 -163.1415 -167.9904 19.8683 -180.0000 4.3298 146.7404 State: -7.353 27.921 21.227 0.541 0.267 -0.798 161.728 -124.30 -172.65 -36.80 -22.98 -116.88 -163.14 -167.99 19.87 -180.00 4.33 146.74 DOCKED: MODEL 50 DOCKED: USER Run = 50 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.55 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 99.46 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.83 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.60 kcal/mol DOCKED: USER Electrostatic Energy = -0.23 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.06 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.06 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.353056 27.921069 21.226528 DOCKED: USER NEWDPF quaternion0 0.533972 0.263786 -0.787451 0.158781 DOCKED: USER NEWDPF axisangle0 0.540833 0.267175 -0.797569 161.727739 DOCKED: USER NEWDPF quat0 0.540833 0.267175 -0.797569 161.727739 DOCKED: USER NEWDPF dihe0 -124.30 -172.65 -36.80 -22.98 -116.88 -163.14 -167.99 19.87 -180.00 4.33 146.74 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.989 28.399 20.388 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.026 29.583 18.060 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.636 29.830 19.313 -0.40 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.555 30.182 16.907 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.387 28.156 19.156 -0.44 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.106 29.231 20.466 -0.17 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.901 28.743 17.999 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.761 30.669 19.373 -0.35 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.673 31.013 16.986 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.275 31.257 18.217 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.188 27.271 19.030 -0.50 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.448 27.785 21.589 -0.32 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.263 26.987 22.385 -0.28 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.748 26.396 23.539 -0.31 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.697 26.739 22.039 -0.42 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.409 26.595 23.911 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.580 27.407 23.100 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.875 26.009 25.069 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.115 27.994 21.942 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.240 27.607 23.472 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.725 27.015 24.626 -0.29 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.541 26.217 25.423 -0.35 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.362 28.788 21.119 -0.18 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.556 28.355 20.803 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.301 28.427 22.705 -0.12 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.696 28.001 21.724 -0.35 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.423 27.211 24.988 -0.10 +0.86 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.285 26.880 25.891 -0.33 -0.73 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -3.030 25.645 26.551 -0.30 +0.71 -0.357 OA DOCKED: ATOM 30 H UNK 0 -2.109 25.926 26.669 -0.10 -0.56 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.714 25.142 25.961 -0.50 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -6.222 23.885 25.238 -0.40 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.892 25.913 26.578 -0.32 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.654 29.432 21.704 -0.11 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.563 29.106 21.778 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.466 30.990 20.616 -0.23 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.185 30.182 21.199 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.941 29.952 15.557 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.315 31.231 14.979 -0.37 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.945 29.355 14.557 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.367 32.075 18.276 -0.31 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.736 32.245 17.397 +0.27 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.181 31.593 15.860 -0.21 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.724 32.355 16.124 +0.32 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 51 of 250 Run: 51 Seed: 1268404267 830162945 [ Run 51 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.800 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.318 31.326 21.380 quatxyzw 0.387800 -0.024169 0.902701 -0.184820 center -0.031 -0.021 0.194 ntor 11 -102.3173 -159.3115 -20.8620 -26.7079 -100.1515 -157.2239 180.0000 -178.5466 3.8337 -175.4285 -15.9025 State: -11.318 31.326 21.380 0.395 -0.025 0.919 -158.699 -102.32 -159.31 -20.86 -26.71 -100.15 -157.22 180.00 -178.55 3.83 -175.43 -15.90 DOCKED: MODEL 51 DOCKED: USER Run = 51 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.29 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 156.20 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.57 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.41 kcal/mol DOCKED: USER Electrostatic Energy = -0.16 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.23 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.23 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.317528 31.326387 21.380246 DOCKED: USER NEWDPF quaternion0 0.387800 -0.024169 0.902701 -0.184820 DOCKED: USER NEWDPF axisangle0 0.394598 -0.024593 0.918525 -158.698743 DOCKED: USER NEWDPF quat0 0.394598 -0.024593 0.918525 -158.698743 DOCKED: USER NEWDPF dihe0 -102.32 -159.31 -20.86 -26.71 -100.15 -157.22 180.00 -178.55 3.83 -175.43 -15.90 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.314 31.587 21.437 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.208 32.122 23.443 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.903 32.661 23.539 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.143 32.398 24.452 -0.37 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.598 31.056 21.342 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.969 32.384 22.528 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.539 31.321 22.337 -0.06 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.572 33.461 24.644 -0.33 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.795 33.195 25.544 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.513 33.727 25.640 -0.35 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.008 30.196 20.188 +0.16 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.340 31.308 20.396 -0.41 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.448 31.940 19.161 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.515 31.675 18.158 -0.53 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.550 32.907 18.868 -0.47 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.460 30.775 18.378 -0.47 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.351 30.133 19.635 -0.40 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.513 30.497 17.380 -0.48 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.298 30.411 20.633 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.295 29.233 19.856 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.362 28.969 18.853 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.470 29.600 17.617 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.244 29.822 21.868 -0.19 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.572 30.211 22.448 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.092 28.518 21.117 -0.29 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.743 29.082 22.152 -0.15 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.337 28.092 19.067 -0.23 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.747 28.089 18.295 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.555 29.334 16.641 -0.06 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.896 28.706 16.977 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.588 31.150 16.032 -0.57 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.887 30.140 14.913 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.316 31.947 15.701 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.692 32.877 22.567 +0.01 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.107 32.378 23.155 +0.14 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.253 34.067 24.839 -0.34 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.244 33.403 25.061 -0.38 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.538 31.851 24.394 -0.48 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.569 30.322 24.540 -0.29 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.276 32.277 23.114 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.191 34.507 26.713 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.932 34.590 27.331 +0.18 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.710 33.462 26.521 -0.27 +0.86 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.537 32.997 26.305 -0.36 -0.71 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 52 of 250 Run: 52 Seed: 959594390 414072164 [ Run 52 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.977 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.643 30.357 22.554 quatxyzw -0.595567 0.271484 -0.038208 0.755074 center -0.031 -0.021 0.194 ntor 11 129.0208 4.5578 180.0000 -17.2326 -105.4323 -149.6592 176.8363 -2.3497 -5.6623 179.7842 26.1053 State: -11.643 30.357 22.554 -0.908 0.414 -0.058 81.936 129.02 4.56 180.00 -17.23 -105.43 -149.66 176.84 -2.35 -5.66 179.78 26.11 DOCKED: MODEL 52 DOCKED: USER Run = 52 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.63 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.56 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.91 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.93 kcal/mol DOCKED: USER Electrostatic Energy = +0.02 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.07 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.07 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.642630 30.356690 22.554456 DOCKED: USER NEWDPF quaternion0 -0.595567 0.271484 -0.038208 0.755074 DOCKED: USER NEWDPF axisangle0 -0.908375 0.414075 -0.058276 81.936357 DOCKED: USER NEWDPF quat0 -0.908375 0.414075 -0.058276 81.936357 DOCKED: USER NEWDPF dihe0 129.02 4.56 180.00 -17.23 -105.43 -149.66 176.84 -2.35 -5.66 179.78 26.11 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.794 30.832 22.898 -0.26 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.565 30.207 24.489 -0.21 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.015 29.290 23.510 -0.22 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.450 29.880 25.277 -0.31 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -10.351 31.736 23.860 -0.19 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.131 29.618 22.724 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.244 31.426 24.651 -0.22 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.337 28.071 23.349 -0.22 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -6.788 28.664 25.103 -0.24 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.230 27.761 24.140 -0.17 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -11.034 33.049 24.078 -0.41 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.946 31.162 22.076 -0.33 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.794 31.312 20.701 -0.40 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -12.897 31.629 19.908 -0.45 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.465 31.144 20.035 -0.38 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.168 31.799 20.481 -0.40 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -14.322 31.646 21.879 -0.30 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.288 32.118 19.697 -0.46 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -13.201 31.327 22.662 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -15.593 31.815 22.452 -0.10 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -16.696 32.132 21.659 +0.01 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -16.544 32.283 20.284 -0.32 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -13.287 31.165 24.019 -0.13 +0.50 -0.359 OA DOCKED: ATOM 24 H UNK 0 -13.726 31.905 24.465 +0.13 -0.32 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -15.859 31.679 23.886 -0.30 -0.39 +0.236 C DOCKED: ATOM 26 O UNK 0 -15.865 32.638 24.654 -0.26 +0.55 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -17.931 32.299 22.217 -0.42 +0.48 -0.357 OA DOCKED: ATOM 28 H UNK 0 -17.833 32.567 23.146 +0.15 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -17.628 32.594 19.516 -0.43 +0.38 -0.357 OA DOCKED: ATOM 30 H UNK 0 -18.383 32.802 20.089 +0.27 -0.21 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.176 32.293 18.212 -0.61 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -15.677 33.671 17.750 -0.55 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -15.901 31.179 17.439 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.613 28.771 21.762 -0.17 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -11.089 28.010 22.126 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.720 27.055 22.367 -0.27 -0.26 +0.236 C DOCKED: ATOM 37 O UNK 0 -9.825 26.518 22.364 -0.27 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -6.933 30.820 26.325 -0.46 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.970 31.086 27.428 -0.42 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.444 32.148 25.725 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.569 26.577 23.981 -0.10 +0.45 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.805 26.509 24.573 +0.14 -0.30 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -5.703 28.354 25.870 -0.18 +0.55 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.402 27.460 25.632 +0.05 -0.34 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 53 of 250 Run: 53 Seed: 463934115 414115047 [ Run 53 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.266 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.501 31.447 21.164 quatxyzw 0.406579 -0.042470 0.894331 -0.181827 center -0.031 -0.021 0.194 ntor 11 -47.0352 38.1363 -153.5646 -31.3013 -100.3914 -158.9760 -179.8625 179.8635 8.1197 -169.7311 -22.7891 State: -11.501 31.447 21.164 0.413 -0.043 0.909 -159.048 -47.04 38.14 -153.56 -31.30 -100.39 -158.98 -179.86 179.86 8.12 -169.73 -22.79 DOCKED: MODEL 53 DOCKED: USER Run = 53 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.88 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 57.27 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.16 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.98 kcal/mol DOCKED: USER Electrostatic Energy = -0.18 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.10 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.10 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.501033 31.446871 21.163567 DOCKED: USER NEWDPF quaternion0 0.406579 -0.042470 0.894331 -0.181827 DOCKED: USER NEWDPF axisangle0 0.413472 -0.043190 0.909492 -159.047565 DOCKED: USER NEWDPF quat0 0.413472 -0.043190 0.909492 -159.047565 DOCKED: USER NEWDPF dihe0 -47.04 38.14 -153.56 -31.30 -100.39 -158.98 -179.86 179.86 8.12 -169.73 -22.79 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.492 31.715 21.265 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.311 32.183 23.354 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.998 32.704 23.429 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.209 32.425 24.406 -0.36 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.785 31.201 21.190 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.102 32.461 22.377 -0.27 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.689 31.433 22.227 -0.04 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.621 33.453 24.556 -0.33 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.817 33.171 25.518 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.525 33.685 25.593 -0.34 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.243 30.397 20.016 -0.02 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.556 31.471 20.181 -0.43 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.780 32.044 18.933 -0.51 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.884 31.813 17.888 -0.44 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.968 32.914 18.670 -0.39 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.751 31.005 18.080 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.525 30.422 19.350 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.841 30.762 17.040 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.436 30.665 20.389 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.393 29.614 19.541 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.497 29.383 18.497 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.720 29.956 17.248 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.270 30.130 21.638 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.385 30.777 22.350 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.067 28.965 20.812 -0.25 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.825 27.764 20.902 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.397 28.595 18.683 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.669 27.743 19.063 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.840 29.723 16.232 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.081 29.221 16.568 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -9.039 31.355 15.676 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.421 30.294 14.632 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.808 32.145 15.203 -0.58 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.819 32.939 22.393 -0.16 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.221 32.411 22.943 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.290 34.036 24.732 -0.34 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.286 33.354 24.922 -0.36 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.612 31.896 24.371 -0.45 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.665 30.376 24.594 -0.39 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.341 32.267 23.070 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.159 34.414 26.687 -0.27 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.877 34.477 27.334 +0.17 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.695 33.405 26.536 -0.28 +0.85 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.542 32.980 26.316 -0.37 -0.71 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 54 of 250 Run: 54 Seed: 550939738 1208821358 [ Run 54 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.709 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.368 31.545 21.164 quatxyzw -0.398840 -0.023208 -0.901883 0.164304 center -0.031 -0.021 0.194 ntor 11 120.1222 -13.3505 -29.0654 -42.8437 -103.9443 -155.4020 -178.2244 -178.6468 172.7153 -177.1291 -14.5557 State: -11.368 31.545 21.164 -0.404 -0.024 -0.914 161.086 120.12 -13.35 -29.07 -42.84 -103.94 -155.40 -178.22 -178.65 172.72 -177.13 -14.56 DOCKED: MODEL 54 DOCKED: USER Run = 54 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.38 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 134.23 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.66 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.47 kcal/mol DOCKED: USER Electrostatic Energy = -0.18 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.05 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.05 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.368484 31.544778 21.164055 DOCKED: USER NEWDPF quaternion0 -0.398840 -0.023208 -0.901883 0.164304 DOCKED: USER NEWDPF axisangle0 -0.404335 -0.023528 -0.914308 161.086390 DOCKED: USER NEWDPF quat0 -0.404335 -0.023528 -0.914308 161.086390 DOCKED: USER NEWDPF dihe0 120.12 -13.35 -29.07 -42.84 -103.94 -155.40 -178.22 -178.65 172.72 -177.13 -14.56 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.379 31.735 21.244 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.237 32.264 23.284 -0.30 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.974 32.902 23.293 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.155 32.539 24.310 -0.33 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.622 31.107 21.233 -0.32 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.058 32.627 22.267 -0.23 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.545 31.369 22.246 -0.07 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.666 33.796 24.332 -0.36 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.831 33.430 25.334 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.589 34.058 25.344 -0.36 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.006 30.145 20.154 +0.20 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.423 31.459 20.185 -0.43 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.607 32.020 18.924 -0.51 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.692 31.758 17.904 -0.49 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.772 32.908 18.622 -0.35 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.580 30.931 18.133 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.394 30.361 19.415 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.650 30.656 17.118 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.324 30.635 20.430 -0.32 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.282 29.534 19.643 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.367 29.272 18.623 -0.36 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.550 29.833 17.362 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.198 30.114 21.689 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.207 29.145 21.704 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -7.999 28.896 20.930 -0.23 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.606 27.905 21.328 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.287 28.466 18.845 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.792 28.353 18.017 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.652 29.569 16.370 -0.13 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.832 29.223 16.758 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.805 31.235 15.742 -0.58 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.924 32.767 15.767 -0.50 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -9.994 30.623 14.985 -0.57 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.821 33.213 22.223 -0.08 +0.40 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.197 32.836 22.861 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.391 34.508 24.435 -0.33 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.322 33.932 24.626 -0.55 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.506 31.889 24.342 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.415 30.368 24.545 -0.33 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.334 32.207 23.086 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.290 34.929 26.352 -0.29 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.002 34.979 27.007 +0.20 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.729 33.694 26.327 -0.26 +0.85 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.525 33.158 26.173 -0.33 -0.71 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 55 of 250 Run: 55 Seed: 623464826 1669345713 [ Run 55 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.563 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.523 31.486 21.280 quatxyzw 0.099941 -0.386293 0.134500 0.907028 center -0.031 -0.021 0.194 ntor 11 129.9816 -17.6160 -8.5781 -162.0463 -90.7763 -149.2105 -176.5303 -7.6239 -144.5020 -1.2169 -31.2439 State: -11.523 31.486 21.280 0.237 -0.917 0.319 49.804 129.98 -17.62 -8.58 -162.05 -90.78 -149.21 -176.53 -7.62 -144.50 -1.22 -31.24 DOCKED: MODEL 55 DOCKED: USER Run = 55 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.49 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 20.39 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.77 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.70 kcal/mol DOCKED: USER Electrostatic Energy = -0.07 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -2.79 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -2.79 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.523496 31.485516 21.280186 DOCKED: USER NEWDPF quaternion0 0.099941 -0.386293 0.134500 0.907028 DOCKED: USER NEWDPF axisangle0 0.237350 -0.917406 0.319424 49.804404 DOCKED: USER NEWDPF quat0 0.237350 -0.917406 0.319424 49.804404 DOCKED: USER NEWDPF dihe0 129.98 -17.62 -8.58 -162.05 -90.78 -149.21 -176.53 -7.62 -144.50 -1.22 -31.24 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.512 31.299 20.266 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.604 30.752 18.277 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.521 30.108 19.535 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.643 30.468 17.294 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.596 31.932 19.028 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.482 30.393 20.517 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.648 31.661 18.040 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.476 29.200 19.772 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.612 29.563 17.548 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.529 28.929 18.784 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.685 32.909 18.718 -0.39 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.503 31.584 21.290 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.850 31.347 21.033 -0.34 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.805 31.620 22.012 -0.22 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.315 30.802 19.720 -0.38 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.425 32.132 23.263 -0.30 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.054 32.373 23.523 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.373 32.413 24.259 -0.34 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.107 32.093 22.526 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.673 32.886 24.774 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.629 33.158 25.754 -0.31 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.976 32.922 25.497 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.768 32.304 22.719 -0.10 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.565 33.190 23.056 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.286 33.170 25.144 -0.28 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.656 34.119 24.682 -0.45 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.258 33.659 26.969 -0.25 +0.60 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.983 33.535 27.605 -0.19 -0.39 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.904 33.193 26.460 -0.28 +0.89 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.546 32.467 26.506 -0.37 -0.65 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.836 32.177 24.031 -0.42 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -17.307 30.836 24.617 -0.58 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.214 32.267 22.543 -0.29 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.453 29.802 21.752 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.922 30.291 22.397 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.300 28.481 21.035 -0.31 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.142 29.056 22.110 -0.18 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.691 31.123 15.945 -0.57 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.855 30.101 14.809 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.462 32.010 15.687 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.515 28.043 19.014 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.894 28.008 18.272 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.683 29.290 16.586 -0.07 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.985 28.738 16.979 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 56 of 250 Run: 56 Seed: 959590549 1874029814 [ Run 56 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -13.720 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.049 28.576 22.505 quatxyzw 0.519057 -0.226023 -0.008429 0.824271 center -0.031 -0.021 0.194 ntor 11 -18.7793 33.6861 -162.4326 -29.2485 122.4468 -19.6187 161.2699 44.3645 176.8748 -1.0628 29.5302 State: -7.049 28.576 22.505 0.917 -0.399 -0.015 68.971 -18.78 33.69 -162.43 -29.25 122.45 -19.62 161.27 44.36 176.87 -1.06 29.53 DOCKED: MODEL 56 DOCKED: USER Run = 56 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -6.89 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 8.87 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.17 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.25 kcal/mol DOCKED: USER Electrostatic Energy = +0.08 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.55 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.55 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.049281 28.575762 22.504947 DOCKED: USER NEWDPF quaternion0 0.519057 -0.226023 -0.008429 0.824271 DOCKED: USER NEWDPF axisangle0 0.916745 -0.399195 -0.014887 68.970659 DOCKED: USER NEWDPF quat0 0.916745 -0.399195 -0.014887 68.970659 DOCKED: USER NEWDPF dihe0 -18.78 33.69 -162.43 -29.25 122.45 -19.62 161.27 44.36 176.87 -1.06 29.53 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.657 27.863 21.870 -0.31 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -4.252 27.411 20.490 -0.37 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.225 27.847 21.836 -0.35 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -3.042 27.189 19.814 -0.36 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.685 27.433 20.546 -0.28 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -5.436 28.068 22.511 -0.27 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -5.491 27.209 19.860 -0.30 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -2.986 28.050 22.466 -0.23 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -1.821 27.396 20.456 -0.12 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -1.792 27.825 21.780 -0.25 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -7.974 27.201 19.823 -0.11 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -7.905 28.094 22.579 -0.28 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -8.192 27.362 23.727 -0.25 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.388 27.579 24.412 -0.27 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -7.246 26.332 24.260 -0.35 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -10.312 28.533 23.957 -0.25 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -10.019 29.277 22.789 -0.28 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -11.521 28.764 24.633 -0.28 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -8.811 29.046 22.113 -0.26 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -10.943 30.232 22.333 -0.28 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -12.139 30.449 23.018 -0.19 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -12.428 29.717 24.166 +0.02 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.471 29.734 20.979 -0.11 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -7.523 29.704 20.783 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.737 31.052 21.139 -0.23 -0.28 +0.236 C DOCKED: ATOM 26 O UNK 0 -11.534 31.077 20.204 -0.28 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.039 31.375 22.573 -0.14 +0.45 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.128 31.304 21.608 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -13.600 29.934 24.828 -0.21 +0.51 -0.357 OA DOCKED: ATOM 30 H UNK 0 -14.082 30.662 24.404 +0.12 -0.32 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -11.878 27.999 25.873 -0.30 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -10.842 28.190 26.991 -0.50 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -12.086 26.502 25.592 -0.50 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -5.473 28.491 23.813 -0.13 +0.47 -0.359 OA DOCKED: ATOM 35 H UNK 0 -5.012 27.894 24.421 +0.13 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.847 28.498 23.853 -0.25 -0.36 +0.236 C DOCKED: ATOM 37 O UNK 0 -3.131 27.786 24.813 -0.27 +0.48 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -3.019 26.724 18.388 -0.62 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -2.327 25.361 18.233 -0.61 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -2.373 27.757 17.451 -0.47 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -0.588 28.020 22.394 -0.32 +0.49 -0.357 OA DOCKED: ATOM 42 H UNK 0 0.132 27.580 21.919 +0.22 -0.27 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -0.648 27.177 19.793 -0.60 +0.33 -0.357 OA DOCKED: ATOM 44 H UNK 0 -0.048 26.688 20.382 +0.21 -0.20 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 57 of 250 Run: 57 Seed: 587510969 1358431296 [ Run 57 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.427 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.442 31.203 21.287 quatxyzw -0.406539 0.115373 -0.884920 0.195785 center -0.031 -0.021 0.194 ntor 11 -60.3413 32.6347 -162.5632 -24.0493 -98.3209 -158.9265 -166.6771 -23.0805 5.9300 -168.2550 -27.9701 State: -11.442 31.203 21.287 -0.415 0.118 -0.902 157.419 -60.34 32.63 -162.56 -24.05 -98.32 -158.93 -166.68 -23.08 5.93 -168.26 -27.97 DOCKED: MODEL 57 DOCKED: USER Run = 57 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.68 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 80.52 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.96 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.00 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.47 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.47 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.442459 31.203184 21.286862 DOCKED: USER NEWDPF quaternion0 -0.406539 0.115373 -0.884920 0.195785 DOCKED: USER NEWDPF axisangle0 -0.414562 0.117649 -0.902384 157.418836 DOCKED: USER NEWDPF quat0 -0.414562 0.117649 -0.902384 157.418836 DOCKED: USER NEWDPF dihe0 -60.34 32.63 -162.56 -24.05 -98.32 -158.93 -166.68 -23.08 5.93 -168.26 -27.97 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.409 31.544 21.408 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.228 31.920 23.515 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.877 32.310 23.668 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.126 32.114 24.577 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.739 31.159 21.255 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.981 32.115 22.606 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.643 31.346 22.302 -0.03 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.463 32.883 24.882 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.696 32.685 25.775 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.367 33.070 25.928 -0.26 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.238 30.543 19.987 -0.14 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.473 31.348 20.313 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.679 32.002 19.102 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.783 31.818 18.049 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.848 32.910 18.889 -0.47 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.668 30.977 18.194 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.459 30.312 19.426 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.757 30.780 17.144 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.370 30.509 20.476 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.344 29.471 19.571 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.448 29.287 18.518 -0.38 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.654 29.941 17.306 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.221 29.895 21.690 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.121 30.519 22.424 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.037 28.739 20.801 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.916 27.516 20.834 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.365 28.468 18.659 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.632 27.653 19.116 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.774 29.753 16.281 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.087 29.125 16.553 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.937 31.460 15.819 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.282 30.466 14.699 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.709 32.297 15.425 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.662 32.472 22.695 +0.00 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.119 31.817 23.157 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.091 33.322 25.143 -0.30 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.153 32.536 25.261 -0.22 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.568 31.718 24.462 -0.49 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.760 30.196 24.535 -0.23 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.222 32.274 23.186 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.964 33.629 27.106 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.617 33.495 27.809 -0.22 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.574 32.873 26.803 -0.29 +0.80 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.071 32.921 27.634 -0.29 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 58 of 250 Run: 58 Seed: 643577465 1252958330 [ Run 58 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.164 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.072 28.569 22.562 quatxyzw 0.125466 0.865741 0.270467 -0.401992 center -0.031 -0.021 0.194 ntor 11 -101.1661 -158.5665 -36.1517 -7.7324 -105.0632 -161.9738 -176.1267 2.4109 180.0000 168.6252 -36.5409 State: -7.072 28.569 22.562 0.137 0.946 0.295 -132.594 -101.17 -158.57 -36.15 -7.73 -105.06 -161.97 -176.13 2.41 180.00 168.63 -36.54 DOCKED: MODEL 58 DOCKED: USER Run = 58 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.54 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.95 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.82 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.31 kcal/mol DOCKED: USER Electrostatic Energy = -0.52 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.34 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.34 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.072436 28.569494 22.561733 DOCKED: USER NEWDPF quaternion0 0.125466 0.865741 0.270467 -0.401992 DOCKED: USER NEWDPF axisangle0 0.137025 0.945501 0.295385 -132.594480 DOCKED: USER NEWDPF quat0 0.137025 0.945501 0.295385 -132.594480 DOCKED: USER NEWDPF dihe0 -101.17 -158.57 -36.15 -7.73 -105.06 -161.97 -176.13 2.41 180.00 168.63 -36.54 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -8.090 28.734 22.525 -0.23 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.894 30.245 20.991 -0.30 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.854 29.527 20.356 -0.37 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -10.788 30.995 20.210 -0.43 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -9.115 29.440 23.151 -0.22 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.961 28.777 21.137 -0.25 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.011 30.191 22.390 -0.21 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.737 29.581 18.958 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -10.656 31.038 18.822 -0.37 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -9.633 30.332 18.196 -0.24 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -9.288 29.420 24.637 -0.25 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -7.161 27.953 23.324 -0.24 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.647 27.007 24.222 -0.26 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.759 26.255 24.991 -0.33 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -9.114 26.767 24.393 -0.33 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.372 26.438 24.871 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.879 27.401 23.958 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.465 25.690 25.638 -0.43 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.786 28.149 23.192 -0.24 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.492 27.584 23.838 -0.31 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.604 26.832 24.607 -0.23 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.089 25.886 25.506 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -5.369 29.092 22.292 -0.14 +0.44 -0.359 OA DOCKED: ATOM 24 H UNK 0 -5.057 28.713 21.457 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.879 28.551 22.925 +0.11 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -2.915 28.426 21.703 -0.14 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.255 27.012 24.492 -0.14 +0.80 -0.357 OA DOCKED: ATOM 28 H UNK 0 -0.802 26.535 25.207 -0.28 -0.82 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.214 25.156 26.255 -0.27 +0.85 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.348 25.593 26.260 -0.19 -0.80 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -4.939 24.661 26.621 -0.52 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.713 23.521 25.940 -0.41 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -5.786 25.279 27.746 +0.15 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -6.934 28.062 20.580 -0.20 +0.40 -0.359 OA DOCKED: ATOM 35 H UNK 0 -6.201 28.619 20.278 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.699 28.876 18.204 -0.37 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -6.520 29.222 18.214 -0.29 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -11.909 31.771 20.837 -0.44 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -11.421 32.674 21.981 -0.25 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -13.044 30.859 21.328 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -9.521 30.383 16.836 -0.25 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -10.157 31.001 16.446 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -11.530 31.768 18.069 -0.25 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -11.306 31.646 17.131 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 59 of 250 Run: 59 Seed: 2033997804 640041726 [ Run 59 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.922 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.705 30.888 21.113 quatxyzw 0.938936 -0.072657 -0.332334 -0.051712 center -0.031 -0.021 0.194 ntor 11 119.0942 -25.4728 -25.5805 156.0353 115.5034 -20.0232 -179.9457 -8.7525 -175.7543 -8.1210 166.8010 State: -11.705 30.888 21.113 0.940 -0.073 -0.333 -174.072 119.09 -25.47 -25.58 156.04 115.50 -20.02 -179.95 -8.75 -175.75 -8.12 166.80 DOCKED: MODEL 59 DOCKED: USER Run = 59 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.51 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 3.10 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.80 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.61 kcal/mol DOCKED: USER Electrostatic Energy = -0.19 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.13 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.13 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.704504 30.888340 21.113046 DOCKED: USER NEWDPF quaternion0 0.938936 -0.072657 -0.332334 -0.051712 DOCKED: USER NEWDPF axisangle0 0.940194 -0.072755 -0.332780 -174.071598 DOCKED: USER NEWDPF quat0 0.940194 -0.072755 -0.332780 -174.071598 DOCKED: USER NEWDPF dihe0 119.09 -25.47 -25.58 156.04 115.50 -20.02 -179.95 -8.75 -175.75 -8.12 166.80 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.698 30.681 21.207 -0.34 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.590 29.843 19.550 -0.38 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.490 30.837 19.101 -0.35 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.541 29.434 18.711 -0.43 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -9.812 29.702 21.650 -0.34 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.538 31.245 19.941 -0.29 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -8.765 29.285 20.828 -0.34 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.316 31.393 17.823 -0.31 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.383 29.998 17.444 -0.40 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -8.268 30.976 17.001 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -9.948 29.074 23.000 -0.31 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.786 31.112 22.068 -0.33 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.080 30.659 21.827 -0.16 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.127 31.071 22.652 -0.18 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -13.389 29.732 20.695 +1.10 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -13.894 31.940 23.730 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.577 32.400 23.974 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -14.936 32.364 24.568 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.535 31.976 23.134 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.344 33.270 25.051 -0.32 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.391 33.681 25.876 -0.35 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.686 33.229 25.635 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.242 32.386 23.321 -0.03 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.131 33.346 23.243 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.023 33.803 25.390 -0.27 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.398 34.553 24.643 -0.55 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.164 34.528 26.922 -0.28 +0.58 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.001 34.704 27.384 +0.19 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.704 33.638 26.445 -0.27 +0.85 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.532 33.217 26.162 -0.32 -0.72 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.348 31.907 24.349 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.515 30.400 24.597 -0.36 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -16.867 32.274 22.949 -0.26 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -11.441 32.202 19.561 -0.28 +0.40 -0.359 OA DOCKED: ATOM 35 H UNK 0 -11.042 33.076 19.437 +0.15 -0.23 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.189 32.427 17.264 -0.28 -0.26 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.207 33.581 17.685 -0.40 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -6.560 28.385 19.143 -0.49 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.106 28.869 19.029 -0.49 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.742 27.067 18.373 -0.50 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -8.097 31.519 15.760 -0.27 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -7.346 31.123 15.295 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.360 29.597 16.634 -0.15 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.491 29.991 15.755 +0.16 -0.26 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 60 of 250 Run: 60 Seed: 2038058467 1889836496 [ Run 60 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.360 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.481 31.476 21.342 quatxyzw -0.100072 0.410110 -0.104934 -0.900435 center -0.031 -0.021 0.194 ntor 11 113.2149 -20.2543 -13.1337 123.2051 -64.7753 133.7354 -41.9106 -12.4678 -166.7335 5.9165 -27.0870 State: -11.481 31.476 21.342 -0.230 0.943 -0.241 -51.569 113.21 -20.25 -13.13 123.21 -64.78 133.74 -41.91 -12.47 -166.73 5.92 -27.09 DOCKED: MODEL 60 DOCKED: USER Run = 60 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.22 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 32.40 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.50 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.28 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.86 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.86 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.481396 31.475894 21.342413 DOCKED: USER NEWDPF quaternion0 -0.100072 0.410110 -0.104934 -0.900435 DOCKED: USER NEWDPF axisangle0 -0.230055 0.942805 -0.241233 -51.569270 DOCKED: USER NEWDPF quat0 -0.230055 0.942805 -0.241233 -51.569270 DOCKED: USER NEWDPF dihe0 113.21 -20.25 -13.13 123.21 -64.78 133.74 -41.91 -12.47 -166.73 5.92 -27.09 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.517 31.317 20.324 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.698 30.914 18.221 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.516 30.243 19.453 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.780 30.703 17.180 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.698 31.978 19.111 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.434 30.455 20.493 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.794 31.779 18.067 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.419 29.379 19.607 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.696 29.842 17.352 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.516 29.180 18.563 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.846 32.910 18.889 -0.47 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.463 31.527 21.407 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.793 31.152 21.246 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.705 31.352 22.283 +0.05 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.286 30.532 19.977 -0.10 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.296 31.930 23.496 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.943 32.311 23.659 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.200 32.139 24.549 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.039 32.102 22.605 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.534 32.889 24.872 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.446 33.089 25.909 -0.28 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.777 32.714 25.748 -0.35 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.718 32.449 22.704 -0.06 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.578 33.407 22.756 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.161 33.318 25.142 -0.29 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.646 34.285 24.587 -0.47 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.049 33.653 27.088 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.746 33.536 27.754 -0.21 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.662 32.915 26.766 -0.29 +0.82 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.544 33.086 26.401 -0.37 -0.72 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.645 31.754 24.424 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.854 30.236 24.543 -0.31 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.274 32.275 23.122 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.310 29.834 21.707 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.137 30.449 22.435 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.140 28.637 20.838 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.012 28.545 21.317 -0.20 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.932 31.391 15.855 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.285 30.407 14.728 -0.60 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.684 32.204 15.477 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.451 28.339 18.712 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.042 28.428 19.586 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.809 29.640 16.334 -0.20 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.030 29.179 16.691 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 61 of 250 Run: 61 Seed: 207918009 703859738 [ Run 61 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.703 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -8.439 30.200 24.456 quatxyzw 0.224767 0.950072 0.202573 -0.076211 center -0.031 -0.021 0.194 ntor 11 55.6042 -150.4806 -22.3938 -20.4656 36.5677 143.4748 -46.1062 26.1293 5.0182 -19.1452 -152.5222 State: -8.439 30.200 24.456 0.225 0.953 0.203 -171.258 55.60 -150.48 -22.39 -20.47 36.57 143.47 -46.11 26.13 5.02 -19.15 -152.52 DOCKED: MODEL 61 DOCKED: USER Run = 61 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.43 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 666.71 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -11.71 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.59 kcal/mol DOCKED: USER Electrostatic Energy = -0.12 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.00 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.00 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -8.439004 30.200027 24.455925 DOCKED: USER NEWDPF quaternion0 0.224767 0.950072 0.202573 -0.076211 DOCKED: USER NEWDPF axisangle0 0.225422 0.952843 0.203163 -171.258361 DOCKED: USER NEWDPF quat0 0.225422 0.952843 0.203163 -171.258361 DOCKED: USER NEWDPF dihe0 55.60 -150.48 -22.39 -20.47 36.57 143.47 -46.11 26.13 5.02 -19.15 -152.52 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -9.225 30.393 25.096 -0.23 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -11.552 31.967 25.109 -0.30 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -11.205 31.226 23.955 -0.24 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -12.718 32.749 25.101 -0.33 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -9.565 31.122 26.233 -0.33 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.039 30.444 23.965 -0.19 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.721 31.904 26.240 -0.37 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.036 31.289 22.824 -0.26 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -13.531 32.800 23.968 -0.26 -0.15 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.191 32.071 22.832 -0.25 -0.15 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.719 31.094 27.466 -0.42 -0.05 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -8.021 29.579 25.096 -0.25 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.777 30.185 25.254 -0.35 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -5.619 29.408 25.254 -0.38 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -6.640 31.664 25.425 -0.47 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.689 28.014 25.096 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -6.954 27.400 24.936 -0.25 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.533 27.218 25.093 -0.34 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -8.110 28.196 24.938 -0.19 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -7.024 26.006 24.779 -0.31 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -5.866 25.229 24.778 -0.35 -0.16 +0.114 A DOCKED: ATOM 22 C UNK 0 -4.622 25.833 24.936 -0.31 -0.17 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -9.360 27.660 24.788 -0.09 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.860 28.053 24.057 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.280 25.273 24.605 +0.09 -0.24 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.175 25.281 25.448 -0.71 +0.29 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -5.934 23.874 24.623 -0.30 +0.53 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.043 23.494 24.700 -0.32 -0.41 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -3.494 25.067 24.933 -0.14 +0.62 -0.357 OA DOCKED: ATOM 30 H UNK 0 -3.727 24.146 24.732 -0.25 -0.42 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -3.170 27.822 25.257 -0.48 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -2.322 27.698 23.981 -0.45 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -2.413 27.230 26.457 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -9.652 29.706 22.879 -0.13 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.243 28.861 23.117 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.769 30.562 21.582 -0.27 -0.28 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.723 31.115 20.486 -0.26 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -13.128 33.550 26.300 -0.49 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -14.635 33.441 26.583 -0.46 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -12.717 35.027 26.181 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -14.000 32.131 21.733 -0.18 +0.43 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.490 32.243 20.917 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -14.664 33.561 23.967 -0.03 +0.55 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.290 33.180 23.328 +0.18 -0.31 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 62 of 250 Run: 62 Seed: 282896482 1001639614 [ Run 62 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.263 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.434 31.154 21.262 quatxyzw 0.403391 -0.117511 0.886585 -0.193478 center -0.031 -0.021 0.194 ntor 11 108.3455 -17.5909 -35.6104 -26.4136 -67.1748 -24.8186 -167.3983 -18.5940 6.9429 -171.8139 -26.8080 State: -11.434 31.154 21.262 0.411 -0.120 0.904 -157.688 108.35 -17.59 -35.61 -26.41 -67.17 -24.82 -167.40 -18.59 6.94 -171.81 -26.81 DOCKED: MODEL 62 DOCKED: USER Run = 62 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.78 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 68.08 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.06 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.08 kcal/mol DOCKED: USER Electrostatic Energy = +0.02 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.20 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.20 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.433680 31.153913 21.262438 DOCKED: USER NEWDPF quaternion0 0.403391 -0.117511 0.886585 -0.193478 DOCKED: USER NEWDPF axisangle0 0.411160 -0.119774 0.903660 -157.688346 DOCKED: USER NEWDPF quat0 0.411160 -0.119774 0.903660 -157.688346 DOCKED: USER NEWDPF dihe0 108.35 -17.59 -35.61 -26.41 -67.17 -24.82 -167.40 -18.59 6.94 -171.81 -26.81 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.402 31.492 21.376 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.240 31.855 23.470 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.891 32.248 23.636 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.146 32.043 24.525 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.730 31.105 21.212 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.985 32.059 22.580 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.643 31.285 22.251 +0.05 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.488 32.817 24.855 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.727 32.610 25.730 -0.33 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.401 32.997 25.895 -0.28 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.217 30.493 19.937 -0.15 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.456 31.303 20.289 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.641 31.980 19.088 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.736 31.802 18.041 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.796 32.907 18.878 -0.47 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.633 30.944 18.184 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.446 30.256 19.406 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.713 30.753 17.140 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.366 30.447 20.449 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.344 29.398 19.549 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.438 29.220 18.502 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.622 29.897 17.300 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.238 29.810 21.654 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.439 28.863 21.609 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.060 28.641 20.769 -0.30 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.726 27.669 21.118 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.368 28.385 18.641 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.940 28.260 17.777 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.734 29.716 16.281 -0.22 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.037 29.102 16.563 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.869 31.458 15.825 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.240 30.492 14.689 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.617 32.266 15.447 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.668 32.419 22.682 -0.00 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.064 31.662 22.683 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.119 33.257 25.130 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.586 34.186 24.526 -0.49 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.587 31.645 24.397 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.767 30.119 24.374 -0.10 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.256 32.276 23.165 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.009 33.553 27.079 -0.26 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.672 33.424 27.773 -0.25 -0.39 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.615 32.792 26.751 -0.28 +0.81 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.115 32.910 27.576 -0.27 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 63 of 250 Run: 63 Seed: 2095800984 372334981 [ Run 63 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.628 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -8.839 29.678 25.512 quatxyzw 0.425071 -0.105554 -0.331141 -0.835774 center -0.031 -0.021 0.194 ntor 11 -124.4108 -161.4685 -58.2303 -4.3345 65.4900 -160.3936 180.0000 3.5023 -5.4022 -0.6024 -150.5002 State: -8.839 29.678 25.512 0.774 -0.192 -0.603 -66.607 -124.41 -161.47 -58.23 -4.33 65.49 -160.39 180.00 3.50 -5.40 -0.60 -150.50 DOCKED: MODEL 63 DOCKED: USER Run = 63 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.31 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 807.69 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -11.59 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.48 kcal/mol DOCKED: USER Electrostatic Energy = -0.11 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.03 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.03 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -8.838657 29.678309 25.511575 DOCKED: USER NEWDPF quaternion0 0.425071 -0.105554 -0.331141 -0.835774 DOCKED: USER NEWDPF axisangle0 0.774161 -0.192241 -0.603090 -66.606956 DOCKED: USER NEWDPF quat0 0.774161 -0.192241 -0.603090 -66.606956 DOCKED: USER NEWDPF dihe0 -124.41 -161.47 -58.23 -4.33 65.49 -160.39 180.00 3.50 -5.40 -0.60 -150.50 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -7.896 29.690 25.092 -0.25 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.609 28.059 25.082 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -6.891 27.480 24.936 -0.25 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.475 27.231 25.075 -0.35 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.634 30.261 25.236 -0.36 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.024 28.309 24.943 -0.19 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -5.497 29.452 25.231 -0.38 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -7.002 26.088 24.787 -0.30 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -4.605 25.850 24.927 -0.31 -0.17 +0.108 A DOCKED: ATOM 10 C UNK 0 -5.866 25.279 24.782 -0.34 -0.16 +0.114 A DOCKED: ATOM 11 C UNK 0 -6.454 31.737 25.398 -0.48 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -9.076 30.539 25.096 -0.24 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -9.363 31.318 26.214 -0.34 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.494 32.134 26.223 -0.38 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.485 31.307 27.425 -0.33 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -11.353 32.182 25.112 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -11.060 31.390 23.977 -0.24 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -12.496 32.997 25.105 -0.34 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -9.917 30.575 23.985 -0.18 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -11.919 31.439 22.866 -0.26 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.050 32.255 22.875 -0.26 -0.15 +0.114 A DOCKED: ATOM 22 C UNK 0 -13.338 33.034 23.993 -0.27 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -9.582 29.787 22.916 -0.13 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.504 30.282 22.087 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.707 30.660 21.645 -0.27 -0.28 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.810 30.913 20.843 -0.27 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.886 32.300 21.797 -0.16 +0.43 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.797 32.452 22.099 +0.14 -0.27 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -14.448 33.827 23.994 +0.07 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.081 33.501 23.335 +0.20 -0.30 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -12.850 33.853 26.285 -0.53 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -14.258 33.548 26.821 -0.45 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -12.714 35.353 25.977 -0.65 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -9.290 27.807 24.805 -0.08 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.729 28.095 23.991 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.279 25.390 24.628 +0.02 -0.24 +0.236 C DOCKED: ATOM 37 O UNK 0 -9.093 25.278 25.542 -0.65 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -3.094 27.798 25.225 -0.49 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -2.217 27.521 23.994 -0.41 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -2.395 27.295 26.498 -0.30 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -5.974 23.926 24.636 -0.31 +0.52 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.109 23.491 24.669 -0.37 -0.41 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -3.498 25.051 24.919 -0.13 +0.62 -0.357 OA DOCKED: ATOM 44 H UNK 0 -3.780 24.136 24.750 -0.26 -0.42 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 64 of 250 Run: 64 Seed: 408301449 1982829354 [ Run 64 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.410 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.350 31.165 21.338 quatxyzw 0.402125 -0.102731 0.887514 -0.200152 center -0.031 -0.021 0.194 ntor 11 -86.5331 -150.0340 -27.0233 -33.5702 110.3861 -18.5189 -162.8433 -32.2079 -1.9293 -168.2775 -24.8642 State: -11.350 31.165 21.338 0.410 -0.105 0.906 -156.908 -86.53 -150.03 -27.02 -33.57 110.39 -18.52 -162.84 -32.21 -1.93 -168.28 -24.86 DOCKED: MODEL 64 DOCKED: USER Run = 64 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.72 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 75.46 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.00 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.05 kcal/mol DOCKED: USER Electrostatic Energy = +0.05 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.41 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.41 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.350438 31.165374 21.338218 DOCKED: USER NEWDPF quaternion0 0.402125 -0.102731 0.887514 -0.200152 DOCKED: USER NEWDPF axisangle0 0.410430 -0.104853 0.905844 -156.908302 DOCKED: USER NEWDPF quat0 0.410430 -0.104853 0.905844 -156.908302 DOCKED: USER NEWDPF dihe0 -86.53 -150.03 -27.02 -33.57 110.39 -18.52 -162.84 -32.21 -1.93 -168.28 -24.86 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.318 31.506 21.445 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.147 31.937 23.534 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.797 32.335 23.682 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.049 32.159 24.587 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.647 31.115 21.299 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.897 32.113 22.629 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.555 31.328 22.336 -0.06 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.389 32.944 24.880 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.625 32.765 25.770 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.298 33.157 25.917 -0.29 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.139 30.462 20.046 -0.15 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.377 31.283 20.361 -0.41 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.544 31.952 19.152 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.643 31.741 18.108 -0.52 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.675 32.905 18.932 -0.44 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.562 30.857 18.260 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.394 30.177 19.490 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.648 30.632 17.219 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.309 30.401 20.530 -0.35 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.313 29.293 19.642 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.413 29.081 18.598 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.579 29.750 17.388 -0.42 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.198 29.774 21.742 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.702 30.289 22.395 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.049 28.541 20.871 -0.30 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.836 29.087 21.951 -0.16 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.363 28.221 18.746 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.857 28.182 17.917 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.695 29.536 16.372 -0.13 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.953 28.999 16.694 +0.21 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.785 31.327 15.897 -0.58 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.963 30.336 14.736 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.607 32.271 15.612 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.579 32.476 22.713 +0.08 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.445 33.435 22.700 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.019 33.393 25.134 -0.30 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.527 34.372 24.578 -0.51 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.490 31.757 24.477 -0.49 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.678 30.236 24.592 -0.24 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.141 32.275 23.184 -0.37 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.902 33.751 27.081 -0.28 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.528 33.584 27.800 -0.18 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.508 32.979 26.789 -0.31 +0.79 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.029 32.908 27.632 -0.30 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 65 of 250 Run: 65 Seed: 1164769059 431743353 [ Run 65 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.814 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.396 31.584 21.143 quatxyzw 0.408395 0.012505 0.898389 -0.161106 center -0.031 -0.021 0.194 ntor 11 -53.0569 34.2265 179.9582 -27.0089 -108.6887 -155.3132 177.8906 169.1202 7.6257 180.0000 -17.5568 State: -11.396 31.584 21.143 0.414 0.013 0.910 -161.458 -53.06 34.23 179.96 -27.01 -108.69 -155.31 177.89 169.12 7.63 180.00 -17.56 DOCKED: MODEL 65 DOCKED: USER Run = 65 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.53 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 103.66 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.81 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.61 kcal/mol DOCKED: USER Electrostatic Energy = -0.20 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.00 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.00 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.396179 31.584053 21.142611 DOCKED: USER NEWDPF quaternion0 0.408395 0.012505 0.898389 -0.161106 DOCKED: USER NEWDPF axisangle0 0.413801 0.012670 0.910279 -161.457810 DOCKED: USER NEWDPF quat0 0.413801 0.012670 0.910279 -161.457810 DOCKED: USER NEWDPF dihe0 -53.06 34.23 179.96 -27.01 -108.69 -155.31 177.89 169.12 7.63 180.00 -17.56 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.405 31.776 21.244 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.226 32.262 23.327 -0.30 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.960 32.895 23.332 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.125 32.515 24.375 -0.34 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.651 31.154 21.238 -0.32 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.062 32.641 22.283 -0.23 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.556 31.395 22.272 -0.09 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.631 33.761 24.386 -0.36 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.780 33.379 25.415 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.536 34.002 25.421 -0.36 -0.18 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.057 30.221 20.142 +0.17 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.467 31.523 20.162 -0.43 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.703 32.065 18.903 -0.52 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.806 31.824 17.861 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.905 32.910 18.623 -0.37 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.661 31.038 18.067 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.423 30.487 19.349 -0.38 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.749 30.785 17.031 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.335 30.740 20.386 -0.31 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.277 29.701 19.556 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.381 29.460 18.514 -0.35 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.616 30.002 17.254 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.158 30.235 21.646 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.189 30.913 22.337 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -7.939 29.086 20.840 -0.19 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.746 27.879 20.968 -0.25 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.268 28.694 18.715 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.427 28.079 19.450 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.735 29.760 16.241 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.000 29.220 16.571 +0.18 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.959 31.345 15.655 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.316 30.254 14.633 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.747 32.154 15.165 -0.58 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.824 33.223 22.233 -0.08 +0.40 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.212 32.878 22.901 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.351 34.465 24.486 -0.33 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.282 33.880 24.643 -0.55 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.479 31.870 24.413 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.390 30.339 24.506 -0.28 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.351 32.279 23.215 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.216 34.847 26.445 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.941 34.930 27.081 +0.20 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.660 33.622 26.430 -0.27 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.525 33.254 26.182 -0.32 -0.72 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 66 of 250 Run: 66 Seed: 1916010930 820323697 [ Run 66 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.409 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.787 30.449 22.899 quatxyzw -0.301742 -0.398926 0.864377 -0.051593 center -0.031 -0.021 0.194 ntor 11 119.3241 -10.5482 -37.2566 -28.4821 -113.7910 -164.5559 170.8187 10.3274 179.8274 -8.5463 23.1522 State: -11.787 30.449 22.899 -0.302 -0.399 0.866 -174.085 119.32 -10.55 -37.26 -28.48 -113.79 -164.56 170.82 10.33 179.83 -8.55 23.15 DOCKED: MODEL 66 DOCKED: USER Run = 66 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.60 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.71 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.88 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.95 kcal/mol DOCKED: USER Electrostatic Energy = +0.08 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.53 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.53 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.787238 30.449348 22.898945 DOCKED: USER NEWDPF quaternion0 -0.301742 -0.398926 0.864377 -0.051593 DOCKED: USER NEWDPF axisangle0 -0.302145 -0.399458 0.865530 -174.085262 DOCKED: USER NEWDPF quat0 -0.302145 -0.399458 0.865530 -174.085262 DOCKED: USER NEWDPF dihe0 119.32 -10.55 -37.26 -28.48 -113.79 -164.56 170.82 10.33 179.83 -8.55 23.15 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.988 31.079 22.107 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.190 31.754 20.498 -0.40 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.347 31.634 21.899 -0.30 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.299 32.092 19.707 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.832 31.198 20.728 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.237 31.296 22.688 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.925 31.533 19.928 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.612 31.854 22.468 -0.09 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.549 32.307 20.291 -0.30 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.705 32.189 21.668 -0.00 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.509 30.974 20.065 -0.45 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.845 30.731 22.934 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.335 31.662 23.835 -0.18 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.238 31.333 24.631 -0.22 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.935 33.025 23.979 -0.41 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.636 30.068 24.537 -0.22 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.155 29.122 23.620 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.531 29.721 25.330 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.259 29.470 22.827 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.553 27.857 23.526 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.456 27.528 24.322 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.946 28.458 25.224 -0.23 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.806 28.598 21.923 -0.17 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.185 28.328 21.230 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -9.011 26.809 22.612 -0.26 -0.25 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.728 26.801 21.416 -0.27 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.870 26.298 24.229 -0.13 +0.44 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.025 26.305 24.709 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.871 28.129 25.997 -0.09 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.620 27.207 25.828 +0.08 -0.34 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.944 30.689 26.314 -0.46 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.947 31.083 27.410 -0.43 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.386 31.947 25.629 -0.53 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.327 31.164 24.048 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.885 30.421 24.324 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.882 31.755 23.904 -0.29 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.958 30.680 24.493 -0.30 +0.49 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.182 32.234 18.219 -0.62 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.706 33.590 17.722 -0.56 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.882 31.089 17.470 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.934 32.406 22.222 -0.38 +0.49 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.565 32.749 21.573 +0.18 -0.26 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.623 32.637 19.516 -0.44 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.352 32.907 20.100 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 67 of 250 Run: 67 Seed: 617647124 1146404922 [ Run 67 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.978 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.700 30.540 22.866 quatxyzw -0.293603 -0.409938 0.862754 -0.037471 center -0.031 -0.021 0.194 ntor 11 -127.8040 179.9073 -57.1391 -31.6814 -108.7379 -162.1070 167.8795 20.9952 179.8965 -12.1754 28.1668 State: -11.700 30.540 22.866 -0.294 -0.410 0.863 -175.705 -127.80 179.91 -57.14 -31.68 -108.74 -162.11 167.88 21.00 179.90 -12.18 28.17 DOCKED: MODEL 67 DOCKED: USER Run = 67 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.58 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.79 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.86 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.91 kcal/mol DOCKED: USER Electrostatic Energy = +0.06 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.12 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.12 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.700034 30.540128 22.865616 DOCKED: USER NEWDPF quaternion0 -0.293603 -0.409938 0.862754 -0.037471 DOCKED: USER NEWDPF axisangle0 -0.293809 -0.410226 0.863360 -175.705082 DOCKED: USER NEWDPF quat0 -0.293809 -0.410226 0.863360 -175.705082 DOCKED: USER NEWDPF dihe0 -127.80 179.91 -57.14 -31.68 -108.74 -162.11 167.88 21.00 179.90 -12.18 28.17 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.924 31.172 22.081 -0.33 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.152 31.784 20.482 -0.40 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.303 31.640 21.882 -0.30 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.274 32.091 19.697 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.774 31.314 20.704 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.180 31.334 22.666 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.880 31.618 19.909 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.575 31.806 22.454 -0.11 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.530 32.251 20.283 -0.33 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.680 32.110 21.659 +0.01 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.445 31.148 20.038 -0.37 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.768 30.857 22.904 -0.26 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.357 31.750 23.888 -0.20 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.247 31.452 24.680 -0.23 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -11.076 33.039 24.129 -0.40 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.536 30.255 24.498 -0.20 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.955 29.348 23.496 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.417 29.941 25.285 -0.31 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.073 29.663 22.708 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.244 28.151 23.313 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.134 27.853 24.105 -0.17 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.722 28.746 25.090 -0.24 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.527 28.825 21.725 -0.18 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.667 27.917 22.032 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.594 27.147 22.307 -0.27 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.366 26.219 22.536 -0.14 +0.29 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.441 26.691 23.926 -0.10 +0.45 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.505 26.834 24.144 +0.14 -0.29 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.635 28.448 25.859 -0.18 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.332 27.549 25.657 +0.03 -0.34 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.932 30.871 26.357 -0.47 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.982 31.084 27.459 -0.41 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.478 32.225 25.789 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.265 31.182 24.024 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.728 30.374 24.290 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.839 31.679 23.889 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.831 30.598 24.473 -0.29 +0.48 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.164 32.255 18.210 -0.61 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.818 33.557 17.720 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.741 31.052 17.448 -0.52 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.916 32.274 22.217 -0.44 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.549 32.644 21.584 +0.19 -0.26 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.616 32.551 19.513 -0.42 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.298 32.947 20.083 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 68 of 250 Run: 68 Seed: 584755623 918468807 [ Run 68 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.159 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.109 27.840 20.633 quatxyzw -0.841084 0.196034 -0.503991 0.011891 center -0.031 -0.021 0.194 ntor 11 -134.5146 180.0000 -31.6704 6.8090 -123.3494 -172.9717 175.2504 -0.8072 5.6713 1.1670 149.2007 State: -6.109 27.840 20.633 -0.841 0.196 -0.504 178.637 -134.51 180.00 -31.67 6.81 -123.35 -172.97 175.25 -0.81 5.67 1.17 149.20 DOCKED: MODEL 68 DOCKED: USER Run = 68 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.77 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 68.70 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.05 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.81 kcal/mol DOCKED: USER Electrostatic Energy = -0.24 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.11 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.11 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.108633 27.839947 20.632555 DOCKED: USER NEWDPF quaternion0 -0.841084 0.196034 -0.503991 0.011891 DOCKED: USER NEWDPF axisangle0 -0.841143 0.196048 -0.504027 178.637333 DOCKED: USER NEWDPF quat0 -0.841143 0.196048 -0.504027 178.637333 DOCKED: USER NEWDPF dihe0 -134.51 180.00 -31.67 6.81 -123.35 -172.97 175.25 -0.81 5.67 1.17 149.20 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.424 27.647 21.596 -0.30 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.402 26.423 23.909 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.588 27.299 23.152 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.877 25.820 25.062 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.227 26.786 22.340 -0.26 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -5.114 27.902 21.999 -0.30 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.720 26.177 23.489 -0.32 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.270 27.544 23.572 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.565 26.075 25.464 -0.35 -0.19 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.763 26.936 24.721 -0.28 -0.20 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.637 26.486 21.941 -0.36 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.959 28.279 20.401 -0.38 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.343 28.065 19.172 -0.45 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.853 28.669 18.022 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -5.134 27.195 19.040 -0.50 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.986 29.495 18.088 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.612 29.712 19.339 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.511 30.111 16.941 -0.46 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -8.086 29.096 20.485 -0.31 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.746 30.538 19.404 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.255 31.143 18.255 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.640 30.929 17.024 -0.40 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.648 29.268 21.722 -0.15 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.613 29.189 21.717 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.466 30.827 20.646 -0.25 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -11.400 30.138 21.048 -0.23 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.356 31.947 18.319 -0.31 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.512 32.354 17.450 +0.21 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -10.143 31.526 15.906 -0.22 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.529 32.384 16.142 +0.27 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.883 29.914 15.593 -0.56 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.235 31.203 15.061 -0.52 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.879 29.357 14.564 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.374 28.758 21.227 -0.18 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.547 28.367 20.910 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.347 28.432 22.863 -0.16 -0.33 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.689 28.067 21.891 -0.31 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.701 24.886 25.898 -0.51 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.934 25.429 27.317 -0.12 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -5.094 23.475 25.963 -0.50 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.483 27.176 25.130 -0.07 +0.88 -0.357 OA DOCKED: ATOM 42 H UNK 0 -1.284 26.733 25.968 -0.32 -0.77 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -3.062 25.486 26.587 -0.31 +0.70 -0.357 OA DOCKED: ATOM 44 H UNK 0 -2.139 25.771 26.698 -0.06 -0.55 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 69 of 250 Run: 69 Seed: 1240376559 1353880255 [ Run 69 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.768 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.282 31.577 21.332 quatxyzw -0.128202 0.418210 -0.093772 -0.894355 center -0.031 -0.021 0.194 ntor 11 -108.2609 -164.1399 2.7796 -51.9575 -52.6122 31.1974 35.7075 2.3077 -175.0064 -180.0000 -24.4822 State: -11.282 31.577 21.332 -0.287 0.935 -0.210 -53.149 -108.26 -164.14 2.78 -51.96 -52.61 31.20 35.71 2.31 -175.01 -180.00 -24.48 DOCKED: MODEL 69 DOCKED: USER Run = 69 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.00 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 252.74 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.28 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.31 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.49 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.49 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.281594 31.576698 21.331789 DOCKED: USER NEWDPF quaternion0 -0.128202 0.418210 -0.093772 -0.894355 DOCKED: USER NEWDPF axisangle0 -0.286576 0.934846 -0.209613 -53.148540 DOCKED: USER NEWDPF quat0 -0.286576 0.934846 -0.209613 -53.148540 DOCKED: USER NEWDPF dihe0 -108.26 -164.14 2.78 -51.96 -52.61 31.20 35.71 2.31 -175.01 -180.00 -24.48 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.338 31.374 20.322 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.561 30.957 18.186 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.318 30.345 19.439 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.664 30.740 17.129 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.578 31.977 19.089 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.216 30.564 20.495 -0.32 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.696 31.770 18.028 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.184 29.533 19.596 -0.34 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.541 29.930 17.304 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.302 29.327 18.535 -0.36 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.769 32.852 18.862 -0.47 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.262 31.592 21.422 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.565 31.110 21.337 -0.32 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.455 31.316 22.390 -0.10 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.049 30.366 20.132 -0.19 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.053 32.007 23.545 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.728 32.497 23.631 -0.30 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -14.937 32.224 24.614 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.845 32.280 22.561 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.326 33.188 24.785 -0.31 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.217 33.395 25.839 -0.32 -0.18 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.520 32.913 25.754 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.552 32.729 22.587 +0.20 +0.41 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.989 32.237 23.203 +0.16 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.981 33.735 24.975 -0.32 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.006 33.028 25.219 -0.33 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.826 34.069 26.961 -0.29 +0.57 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.341 33.755 27.723 -0.06 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.385 33.121 26.788 -0.33 +0.77 -0.357 OA DOCKED: ATOM 30 H UNK 0 -14.886 33.218 27.615 -0.18 -0.42 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.352 31.727 24.569 -0.49 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.429 30.193 24.595 -0.11 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.122 32.276 23.356 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.034 29.999 21.729 -0.19 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.054 30.644 22.451 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.842 28.854 20.848 -0.22 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.720 27.634 20.930 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.879 31.365 15.782 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.847 32.900 15.843 -0.41 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -10.183 30.888 15.122 -0.49 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.199 28.535 18.688 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.381 27.773 19.258 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.674 29.721 16.271 -0.21 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.982 29.106 16.569 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 70 of 250 Run: 70 Seed: 39813926 1481443414 [ Run 70 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.366 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.759 30.445 22.860 quatxyzw 0.298824 0.417112 -0.857162 0.044662 center -0.031 -0.021 0.194 ntor 11 113.0758 -14.7718 -19.6044 -26.4487 -116.0398 -164.2325 169.9379 14.9962 174.3738 -3.0676 26.5814 State: -11.759 30.445 22.860 0.299 0.418 -0.858 174.880 113.08 -14.77 -19.60 -26.45 -116.04 -164.23 169.94 15.00 174.37 -3.07 26.58 DOCKED: MODEL 70 DOCKED: USER Run = 70 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.66 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.42 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.94 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.01 kcal/mol DOCKED: USER Electrostatic Energy = +0.07 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.42 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.42 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.758641 30.445477 22.859824 DOCKED: USER NEWDPF quaternion0 0.298824 0.417112 -0.857162 0.044662 DOCKED: USER NEWDPF axisangle0 0.299122 0.417529 -0.858018 174.880406 DOCKED: USER NEWDPF quat0 0.299122 0.417529 -0.858018 174.880406 DOCKED: USER NEWDPF dihe0 113.08 -14.77 -19.60 -26.45 -116.04 -164.23 169.94 15.00 174.37 -3.07 26.58 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.969 31.096 22.087 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.177 31.771 20.486 -0.40 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.340 31.600 21.881 -0.27 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.290 32.108 19.700 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.808 31.265 20.714 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.227 31.263 22.667 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.904 31.600 19.919 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.614 31.770 22.449 -0.12 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.548 32.272 20.281 -0.33 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.710 32.105 21.653 +0.02 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.476 31.096 20.054 -0.40 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.823 30.749 22.911 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.387 31.631 23.895 -0.21 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.287 31.303 24.688 -0.23 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -11.069 32.941 24.133 -0.39 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.610 30.086 24.507 -0.22 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.054 29.190 23.506 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.501 29.741 25.296 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.163 29.536 22.717 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.377 27.973 23.325 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.277 27.644 24.118 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.840 28.526 25.102 -0.23 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.639 28.710 21.735 -0.16 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.028 28.610 20.990 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.755 26.978 22.320 -0.28 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.516 27.119 21.123 -0.25 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.617 26.462 23.941 -0.11 +0.44 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.946 26.358 24.635 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.763 28.198 25.872 -0.18 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.434 27.322 25.614 +0.07 -0.34 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.991 30.658 26.367 -0.48 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.077 31.011 27.395 -0.45 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.373 31.941 25.787 -0.54 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.323 31.084 24.021 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.892 30.340 24.269 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.890 31.617 23.878 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.938 30.521 24.432 -0.29 +0.48 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.167 32.302 18.217 -0.62 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.596 33.711 17.779 -0.53 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.948 31.240 17.426 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.947 32.272 22.205 -0.42 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.579 32.634 21.567 +0.20 -0.26 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.625 32.602 19.510 -0.43 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.341 32.905 20.094 +0.19 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 71 of 250 Run: 71 Seed: 259951341 1231911025 [ Run 71 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.972 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.400 31.404 21.337 quatxyzw -0.085429 0.397954 -0.101167 -0.907799 center -0.031 -0.021 0.194 ntor 11 -95.8944 -154.9278 -3.2398 160.8684 -97.6251 -160.6029 -175.7663 -7.7946 180.0000 4.6562 -23.7010 State: -11.400 31.404 21.337 -0.204 0.949 -0.241 -49.594 -95.89 -154.93 -3.24 160.87 -97.63 -160.60 -175.77 -7.79 180.00 4.66 -23.70 DOCKED: MODEL 71 DOCKED: USER Run = 71 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.45 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 118.77 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.73 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.60 kcal/mol DOCKED: USER Electrostatic Energy = -0.13 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.24 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.24 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.400337 31.403786 21.337213 DOCKED: USER NEWDPF quaternion0 -0.085429 0.397954 -0.101167 -0.907799 DOCKED: USER NEWDPF axisangle0 -0.203692 0.948854 -0.241217 -49.594039 DOCKED: USER NEWDPF quat0 -0.203692 0.948854 -0.241217 -49.594039 DOCKED: USER NEWDPF dihe0 -95.89 -154.93 -3.24 160.87 -97.63 -160.60 -175.77 -7.79 180.00 4.66 -23.70 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.405 31.274 20.314 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.523 30.928 18.257 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.379 30.221 19.474 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.575 30.745 17.238 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.548 31.969 19.116 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.328 30.405 20.492 -0.35 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.614 31.798 18.094 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.288 29.352 19.637 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.497 29.877 17.418 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.354 29.181 18.615 -0.38 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.689 32.909 18.885 -0.46 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.383 31.455 21.374 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.692 31.022 21.187 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.635 31.194 22.202 +0.15 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.130 30.369 19.915 -0.17 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.278 31.801 23.417 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.946 32.241 23.605 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.214 31.982 24.447 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.011 32.060 22.574 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.590 32.848 24.821 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.532 33.019 25.835 -0.30 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.842 32.587 25.649 -0.35 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.709 32.464 22.698 -0.05 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.150 31.818 23.155 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.242 33.337 25.116 -0.29 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.270 32.591 25.206 -0.22 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.186 33.612 27.016 -0.26 +0.60 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.812 33.343 27.709 -0.27 -0.40 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.758 32.761 26.645 -0.30 +0.84 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.588 32.320 26.404 -0.34 -0.64 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.638 31.535 24.295 -0.50 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.751 30.015 24.099 +0.12 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.359 32.272 23.154 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.241 29.750 21.690 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.634 30.174 22.315 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.047 28.575 20.854 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.690 29.089 21.911 -0.15 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.686 31.470 15.930 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.975 30.516 14.760 -0.58 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.439 32.316 15.627 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.295 28.334 18.772 -0.23 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.685 28.378 18.021 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.580 29.702 16.423 -0.21 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.847 29.166 16.770 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 72 of 250 Run: 72 Seed: 1480524230 1302232126 [ Run 72 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.831 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.017 27.842 20.593 quatxyzw 0.842528 -0.193199 0.502738 -0.008637 center -0.031 -0.021 0.194 ntor 11 65.4600 55.6331 -171.7076 -20.4728 -113.6104 -166.9731 147.3613 -2.5729 9.2649 1.0953 149.8707 State: -6.017 27.842 20.593 0.843 -0.193 0.503 -179.010 65.46 55.63 -171.71 -20.47 -113.61 -166.97 147.36 -2.57 9.26 1.10 149.87 DOCKED: MODEL 72 DOCKED: USER Run = 72 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.81 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 64.20 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.09 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.91 kcal/mol DOCKED: USER Electrostatic Energy = -0.18 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.74 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.74 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.016968 27.841526 20.593326 DOCKED: USER NEWDPF quaternion0 0.842528 -0.193199 0.502738 -0.008637 DOCKED: USER NEWDPF axisangle0 0.842560 -0.193206 0.502757 -179.010208 DOCKED: USER NEWDPF quat0 0.842560 -0.193206 0.502757 -179.010208 DOCKED: USER NEWDPF dihe0 65.46 55.63 -171.71 -20.47 -113.61 -166.97 147.36 -2.57 9.26 1.10 149.87 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.329 27.643 21.557 -0.30 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.290 26.421 23.863 -0.33 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.485 27.306 23.108 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.757 25.818 25.013 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.122 26.772 22.300 -0.23 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -5.020 27.908 21.958 -0.30 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.607 26.165 23.445 -0.32 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.169 27.561 23.525 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.447 26.083 25.413 -0.35 -0.19 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.654 26.953 24.671 -0.27 -0.20 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.531 26.462 21.904 -0.35 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.872 28.274 20.365 -0.38 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.265 28.058 19.131 -0.45 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.783 28.661 17.985 -0.46 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -5.057 27.186 18.992 -0.51 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.915 29.488 18.058 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.531 29.708 19.314 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.448 30.104 16.914 -0.47 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.997 29.092 20.457 -0.30 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.663 30.535 19.387 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.181 31.138 18.240 -0.41 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.575 30.923 17.005 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.550 29.266 21.697 -0.14 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -7.965 29.731 22.314 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.374 30.826 20.633 -0.23 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.903 31.912 20.858 -0.25 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.281 31.944 18.312 -0.31 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.275 32.426 19.156 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -10.085 31.518 15.890 -0.23 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.810 32.113 16.142 +0.26 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.829 29.905 15.562 -0.56 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.108 31.166 15.062 -0.51 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.854 29.431 14.519 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.289 28.772 21.187 -0.17 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.539 28.349 20.744 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.255 28.459 22.817 -0.14 -0.33 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.679 28.137 21.781 -0.29 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.572 24.875 25.848 -0.52 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.804 25.410 27.270 -0.26 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -4.953 23.469 25.906 -0.35 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.375 27.203 25.078 -0.06 +0.89 -0.357 OA DOCKED: ATOM 42 H UNK 0 -1.289 27.157 26.041 -0.36 -0.69 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.936 25.495 26.534 -0.31 +0.72 -0.357 OA DOCKED: ATOM 44 H UNK 0 -2.007 25.766 26.628 -0.12 -0.58 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 73 of 250 Run: 73 Seed: 360547211 1242123216 [ Run 73 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.274 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.495 31.270 21.338 quatxyzw -0.402150 0.084560 -0.892445 0.186190 center -0.031 -0.021 0.194 ntor 11 -59.9840 33.0918 -161.3571 -29.9644 -109.5048 -162.9338 -164.4373 131.5651 8.8198 -172.6655 -24.5285 State: -11.495 31.270 21.338 -0.409 0.086 -0.908 158.539 -59.98 33.09 -161.36 -29.96 -109.50 -162.93 -164.44 131.57 8.82 -172.67 -24.53 DOCKED: MODEL 73 DOCKED: USER Run = 73 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.88 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 57.50 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.16 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.92 kcal/mol DOCKED: USER Electrostatic Energy = -0.23 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.12 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.12 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.495369 31.270412 21.337502 DOCKED: USER NEWDPF quaternion0 -0.402150 0.084560 -0.892445 0.186190 DOCKED: USER NEWDPF axisangle0 -0.409307 0.086065 -0.908328 158.538917 DOCKED: USER NEWDPF quat0 -0.409307 0.086065 -0.908328 158.538917 DOCKED: USER NEWDPF dihe0 -59.98 33.09 -161.36 -29.96 -109.50 -162.93 -164.44 131.57 8.82 -172.67 -24.53 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.476 31.573 21.438 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.321 31.974 23.518 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.989 32.431 23.656 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.232 32.182 24.567 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.787 31.124 21.302 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.080 32.223 22.607 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.704 31.322 22.334 +0.06 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.607 33.082 24.840 -0.30 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.833 32.830 25.736 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.524 33.280 25.873 -0.32 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.252 30.424 20.064 -0.00 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.527 31.365 20.358 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.717 32.006 19.137 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.809 31.809 18.097 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.883 32.912 18.900 -0.46 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.696 30.969 18.265 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.504 30.317 19.507 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.773 30.759 17.229 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.427 30.527 20.543 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.391 29.477 19.676 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.482 29.280 18.635 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.672 29.920 17.414 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.294 29.926 21.766 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.208 30.558 22.495 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.100 28.758 20.918 -0.27 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.973 27.537 20.964 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.402 28.462 18.799 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.679 27.644 19.245 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.780 29.721 16.402 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.047 29.169 16.719 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.935 31.424 15.894 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.338 30.428 14.795 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.675 32.197 15.474 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.779 32.642 22.683 -0.13 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.250 32.134 23.315 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.256 33.593 25.083 -0.31 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.300 32.857 25.315 -0.25 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.655 31.718 24.467 -0.48 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.770 30.186 24.508 -0.21 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.359 32.269 23.217 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.152 33.915 27.023 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.784 33.759 27.740 -0.09 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.724 33.030 26.751 -0.28 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.540 33.404 26.375 -0.33 -0.74 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 74 of 250 Run: 74 Seed: 745760118 461556910 [ Run 74 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.375 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.491 31.557 21.368 quatxyzw 0.113959 -0.410367 0.096947 0.899563 center -0.031 -0.021 0.194 ntor 11 -91.7154 -149.2608 1.0074 110.4546 -57.7565 55.0673 31.8507 -0.4241 -173.9453 3.9789 -24.3326 State: -11.491 31.557 21.368 0.261 -0.940 0.222 51.799 -91.72 -149.26 1.01 110.45 -57.76 55.07 31.85 -0.42 -173.95 3.98 -24.33 DOCKED: MODEL 74 DOCKED: USER Run = 74 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.93 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 52.19 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.22 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.97 kcal/mol DOCKED: USER Electrostatic Energy = -0.24 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.16 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.16 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.490637 31.557406 21.368092 DOCKED: USER NEWDPF quaternion0 0.113959 -0.410367 0.096947 0.899563 DOCKED: USER NEWDPF axisangle0 0.260899 -0.939504 0.221953 51.798625 DOCKED: USER NEWDPF quat0 0.260899 -0.939504 0.221953 51.798625 DOCKED: USER NEWDPF dihe0 -91.72 -149.26 1.01 110.45 -57.76 55.07 31.85 -0.42 -173.95 3.98 -24.33 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.528 31.378 20.353 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.710 30.983 18.247 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.504 30.340 19.490 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.793 30.776 17.205 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.732 32.012 19.129 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.422 30.548 20.532 -0.33 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.829 31.817 18.083 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.385 29.508 19.654 -0.37 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.686 29.946 17.386 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.483 29.312 18.608 -0.37 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.905 32.910 18.897 -0.47 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.472 31.585 21.438 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.779 31.122 21.314 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.690 31.318 22.353 +0.04 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.247 30.410 20.084 +0.02 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.304 31.979 23.530 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.975 32.450 23.654 -0.30 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.208 32.185 24.584 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.072 32.244 22.600 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.590 33.112 24.832 -0.30 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.500 33.308 25.870 -0.32 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.807 32.845 25.747 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.774 32.676 22.662 -0.12 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.176 32.031 23.068 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.242 33.636 25.061 -0.31 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.241 32.925 25.046 -0.26 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.126 33.953 27.014 -0.28 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.680 33.650 27.753 -0.15 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.692 33.042 26.766 -0.28 +0.83 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.543 33.338 26.405 -0.34 -0.74 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.627 31.707 24.498 -0.49 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.725 30.174 24.517 -0.18 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.356 32.270 23.267 -0.43 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.275 29.953 21.756 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.222 30.588 22.486 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.080 28.796 20.897 -0.26 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.566 27.680 20.914 -0.25 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.970 31.435 15.869 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.256 30.417 14.753 -0.60 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.765 32.311 15.490 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.396 28.501 18.767 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.584 27.761 19.363 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.800 29.748 16.367 -0.24 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.100 29.150 16.680 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 75 of 250 Run: 75 Seed: 396588477 1243628096 [ Run 75 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.978 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.101 27.813 21.293 quatxyzw -0.518883 -0.258904 0.800563 -0.151086 center -0.031 -0.021 0.194 ntor 11 -112.9843 180.0000 -52.4289 -31.8198 -119.9075 -160.9716 -178.3677 12.3831 180.0000 12.0077 147.0340 State: -7.101 27.813 21.293 -0.525 -0.262 0.810 -162.620 -112.98 180.00 -52.43 -31.82 -119.91 -160.97 -178.37 12.38 180.00 12.01 147.03 DOCKED: MODEL 75 DOCKED: USER Run = 75 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.91 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 54.21 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.19 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.80 kcal/mol DOCKED: USER Electrostatic Energy = -0.39 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.78 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.78 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.100511 27.812516 21.293482 DOCKED: USER NEWDPF quaternion0 -0.518883 -0.258904 0.800563 -0.151086 DOCKED: USER NEWDPF axisangle0 -0.524909 -0.261911 0.809860 -162.620220 DOCKED: USER NEWDPF quat0 -0.524909 -0.261911 0.809860 -162.620220 DOCKED: USER NEWDPF dihe0 -112.98 180.00 -52.43 -31.82 -119.91 -160.97 -178.37 12.38 180.00 12.01 147.03 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.776 28.282 20.434 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.916 29.403 18.124 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.487 29.662 19.393 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.497 29.971 16.979 -0.45 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.212 28.027 19.186 -0.44 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.905 29.094 20.537 -0.27 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.778 28.584 18.038 -0.46 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.624 30.481 19.478 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.627 30.782 17.084 -0.36 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.190 31.037 18.331 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.001 27.162 19.033 -0.49 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.180 27.700 21.626 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.951 26.897 22.461 -0.26 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.384 26.337 23.606 -0.31 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.389 26.610 22.167 -0.42 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.038 26.573 23.930 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.256 27.390 23.080 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.453 26.018 25.079 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.842 27.946 21.932 -0.31 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -2.910 27.626 23.403 -0.26 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.343 27.066 24.549 -0.25 -0.21 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.113 26.262 25.385 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.136 28.743 21.071 -0.15 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.432 28.271 20.602 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.016 28.455 22.593 -0.03 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.332 27.998 21.680 -0.52 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.035 27.298 24.864 +0.40 +0.91 -0.357 OA DOCKED: ATOM 28 H UNK 0 -0.915 27.220 25.826 -0.31 -0.80 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.552 25.721 26.504 -0.31 +0.79 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.600 25.909 26.514 -0.26 -0.75 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.241 25.147 26.012 -0.52 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.743 23.867 25.326 -0.55 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.416 25.900 26.655 -0.43 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.413 29.307 21.790 -0.09 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.329 29.007 21.888 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.291 30.811 20.739 -0.20 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.942 29.990 21.381 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.927 29.728 15.613 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.179 30.956 15.070 -0.50 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.998 29.272 14.610 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.295 31.835 18.414 -0.30 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.603 32.115 17.540 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.186 31.332 15.966 -0.24 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.825 32.010 16.243 +0.23 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 76 of 250 Run: 76 Seed: 1929058967 1871203352 [ Run 76 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.195 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.489 31.345 21.326 quatxyzw -0.406654 0.060918 -0.893852 0.178749 center -0.031 -0.021 0.194 ntor 11 -51.7173 31.4254 -162.6295 -30.1943 -107.8672 -163.5854 -169.3738 -180.0000 3.2572 -176.1370 -23.0000 State: -11.489 31.345 21.326 -0.413 0.062 -0.908 159.406 -51.72 31.43 -162.63 -30.19 -107.87 -163.59 -169.37 -180.00 3.26 -176.14 -23.00 DOCKED: MODEL 76 DOCKED: USER Run = 76 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.74 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 71.95 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.03 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.84 kcal/mol DOCKED: USER Electrostatic Energy = -0.18 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.17 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.17 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.488557 31.345436 21.326006 DOCKED: USER NEWDPF quaternion0 -0.406654 0.060918 -0.893852 0.178749 DOCKED: USER NEWDPF axisangle0 -0.413310 0.061916 -0.908483 159.406236 DOCKED: USER NEWDPF quat0 -0.413310 0.061916 -0.908483 159.406236 DOCKED: USER NEWDPF dihe0 -51.72 31.43 -162.63 -30.19 -107.87 -163.59 -169.37 -180.00 3.26 -176.14 -23.00 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.478 31.619 21.431 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.306 32.031 23.524 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.989 32.536 23.625 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.208 32.244 24.578 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.775 31.121 21.330 -0.28 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.088 32.322 22.571 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.683 31.325 22.369 +0.02 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.612 33.240 24.780 -0.31 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.816 32.946 25.718 -0.38 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.521 33.444 25.819 -0.33 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.233 30.363 20.124 +0.07 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.537 31.405 20.344 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.749 32.021 19.115 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.849 31.818 18.068 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.930 32.907 18.874 -0.48 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.723 30.996 18.239 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.508 30.370 19.490 -0.44 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.808 30.781 17.197 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.424 30.585 20.532 -0.32 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.382 29.548 19.662 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.482 29.345 18.615 -0.36 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.694 29.961 17.385 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.269 30.007 21.764 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.312 30.644 22.493 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.069 28.855 20.912 -0.25 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.954 27.634 20.984 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.389 28.544 18.781 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.646 27.740 19.262 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.810 29.756 16.367 -0.24 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.064 29.223 16.686 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.993 31.421 15.853 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.259 30.385 14.749 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.804 32.315 15.466 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.800 32.786 22.612 -0.15 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.239 32.302 23.236 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.276 33.804 24.985 -0.32 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.294 33.110 25.239 -0.30 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.616 31.730 24.516 -0.48 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.674 30.194 24.525 -0.18 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.383 32.282 23.303 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.155 34.131 26.941 -0.28 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.811 34.041 27.648 +0.07 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.699 33.152 26.738 -0.28 +0.83 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.548 32.741 26.499 -0.39 -0.69 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 77 of 250 Run: 77 Seed: 780817435 1834257811 [ Run 77 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.371 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.403 31.111 21.312 quatxyzw -0.383242 0.134219 -0.888575 0.213413 center -0.031 -0.021 0.194 ntor 11 -89.3112 -149.1649 -26.0719 -41.3577 111.2670 -15.9845 -159.5621 -22.0004 1.9322 -157.9927 -27.8107 State: -11.403 31.111 21.312 -0.392 0.137 -0.910 155.355 -89.31 -149.16 -26.07 -41.36 111.27 -15.98 -159.56 -22.00 1.93 -157.99 -27.81 DOCKED: MODEL 77 DOCKED: USER Run = 77 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.94 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 51.37 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.23 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.30 kcal/mol DOCKED: USER Electrostatic Energy = +0.08 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.15 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.15 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.402809 31.111194 21.312141 DOCKED: USER NEWDPF quaternion0 -0.383242 0.134219 -0.888575 0.213413 DOCKED: USER NEWDPF axisangle0 -0.392279 0.137384 -0.909529 155.355138 DOCKED: USER NEWDPF quat0 -0.392279 0.137384 -0.909529 155.355138 DOCKED: USER NEWDPF dihe0 -89.31 -149.16 -26.07 -41.36 111.27 -15.98 -159.56 -22.00 1.93 -157.99 -27.81 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.356 31.499 21.391 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.252 31.950 23.413 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.892 32.271 23.634 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.188 32.182 24.433 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.694 31.184 21.172 -0.32 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.957 32.039 22.613 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.637 31.408 22.176 -0.06 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.508 32.813 24.872 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.788 32.720 25.657 -0.35 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.450 33.036 25.876 -0.29 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.162 30.604 19.875 -0.27 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.379 31.265 20.340 -0.41 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.492 31.941 19.128 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.558 31.720 18.117 -0.52 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.601 32.911 18.871 -0.46 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.496 30.820 18.304 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.382 30.133 19.537 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.548 30.585 17.297 -0.48 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.331 30.368 20.544 -0.35 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.320 29.233 19.725 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.386 29.012 18.713 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.498 29.687 17.501 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.273 29.735 21.757 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.757 30.220 22.417 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.112 28.474 20.959 -0.31 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.946 29.013 22.051 -0.17 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.355 28.135 18.895 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.811 28.103 18.091 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.581 29.463 16.516 -0.09 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.803 29.021 16.891 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.627 31.286 15.973 -0.58 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.873 30.309 14.812 -0.58 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.380 32.140 15.692 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.628 32.328 22.769 +0.02 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.446 33.279 22.812 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.129 33.179 25.202 -0.28 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.578 34.176 24.741 -0.50 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.642 31.861 24.246 -0.46 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.953 30.385 24.544 -0.47 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.143 32.236 22.842 -0.32 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.077 33.565 27.078 -0.26 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.718 33.363 27.774 -0.27 -0.40 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.704 32.944 26.644 -0.30 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.237 32.978 27.496 -0.18 -0.44 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 78 of 250 Run: 78 Seed: 283989772 366900109 [ Run 78 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.468 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.428 31.133 21.276 quatxyzw 0.398242 -0.128092 0.883907 -0.209054 center -0.031 -0.021 0.194 ntor 11 -101.3152 -156.8143 -21.3846 -38.3516 -81.7226 -145.2234 -147.8384 -23.9346 -1.5291 -161.4981 -27.9772 State: -11.428 31.133 21.276 0.407 -0.131 0.904 -155.866 -101.32 -156.81 -21.38 -38.35 -81.72 -145.22 -147.84 -23.93 -1.53 -161.50 -27.98 DOCKED: MODEL 78 DOCKED: USER Run = 78 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.77 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 68.56 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.05 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.09 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.41 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.41 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.428228 31.133038 21.276463 DOCKED: USER NEWDPF quaternion0 0.398242 -0.128092 0.883907 -0.209054 DOCKED: USER NEWDPF axisangle0 0.407240 -0.130987 0.903879 -155.866205 DOCKED: USER NEWDPF quat0 0.407240 -0.130987 0.903879 -155.866205 DOCKED: USER NEWDPF dihe0 -101.32 -156.81 -21.38 -38.35 -81.72 -145.22 -147.84 -23.93 -1.53 -161.50 -27.98 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.384 31.507 21.385 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.222 31.931 23.467 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.860 32.271 23.645 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.128 32.149 24.516 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.724 31.173 21.209 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.954 32.053 22.595 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.637 31.383 22.242 -0.05 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.444 32.819 24.870 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.697 32.694 25.727 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.358 33.029 25.903 -0.27 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.224 30.586 19.927 -0.20 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.438 31.287 20.304 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.601 31.958 19.096 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.696 31.751 18.055 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.734 32.910 18.873 -0.47 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.614 30.869 18.210 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.449 30.187 19.439 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.694 30.648 17.172 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.369 30.408 20.476 -0.35 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.367 29.305 19.594 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.462 29.097 18.553 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.624 29.768 17.344 -0.42 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.261 29.778 21.687 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.590 30.172 22.264 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.106 28.552 20.822 -0.31 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.780 29.092 21.876 -0.16 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.411 28.238 18.703 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.851 28.269 17.910 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.736 29.557 16.331 -0.15 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.959 29.087 16.673 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.828 31.345 15.851 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.009 30.355 14.689 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.645 32.284 15.568 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.625 32.361 22.708 +0.04 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.074 31.598 22.934 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.062 33.205 25.156 -0.29 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.118 32.427 25.042 -0.21 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.582 31.807 24.375 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.850 30.310 24.597 -0.39 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.154 32.252 23.020 -0.35 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.954 33.563 27.093 -0.26 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.461 33.207 27.837 -0.31 -0.40 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.584 32.905 26.742 -0.31 +0.81 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.095 32.914 27.582 -0.28 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 79 of 250 Run: 79 Seed: 2025592642 502381567 [ Run 79 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.737 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.371 31.432 21.333 quatxyzw 0.374752 0.013638 0.908728 -0.183272 center -0.031 -0.021 0.194 ntor 11 -98.4652 -156.1732 -29.7912 -29.8432 -105.4629 -157.8807 173.6755 -151.8808 8.4969 -172.8799 -11.6325 State: -11.371 31.432 21.333 0.381 0.014 0.924 -158.879 -98.47 -156.17 -29.79 -29.84 -105.46 -157.88 173.68 -151.88 8.50 -172.88 -11.63 DOCKED: MODEL 79 DOCKED: USER Run = 79 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.26 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 161.78 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.55 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.42 kcal/mol DOCKED: USER Electrostatic Energy = -0.13 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.19 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.19 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.370906 31.431894 21.333010 DOCKED: USER NEWDPF quaternion0 0.374752 0.013638 0.908728 -0.183272 DOCKED: USER NEWDPF axisangle0 0.381209 0.013873 0.924385 -158.879220 DOCKED: USER NEWDPF quat0 0.381209 0.013873 0.924385 -158.879220 DOCKED: USER NEWDPF dihe0 -98.47 -156.17 -29.79 -29.84 -105.46 -157.88 173.68 -151.88 8.50 -172.88 -11.63 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.377 31.661 21.358 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.317 32.274 23.294 -0.30 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -13.033 32.863 23.368 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.277 32.590 24.269 -0.30 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.641 31.081 21.284 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.075 32.546 22.393 -0.26 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.605 31.385 22.245 -0.06 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.746 33.752 24.417 -0.36 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.973 33.475 25.305 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.710 34.056 25.379 -0.36 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.004 30.128 20.190 +0.29 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.377 31.342 20.353 -0.41 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.437 31.948 19.101 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.480 31.645 18.133 -0.53 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.512 32.930 18.755 -0.36 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.449 30.731 18.404 -0.46 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.389 30.114 19.677 -0.40 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.479 30.414 17.440 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.360 30.431 20.639 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.358 29.200 19.948 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.401 28.897 18.979 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.461 29.503 17.727 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.354 29.869 21.888 -0.19 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.734 30.297 22.497 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.206 28.509 21.229 -0.29 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.932 29.097 22.273 -0.16 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.400 28.006 19.242 -0.23 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.869 27.869 18.440 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.522 29.199 16.785 -0.08 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.858 28.605 17.169 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.502 31.038 16.077 -0.57 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.899 30.033 14.984 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.163 31.706 15.721 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.816 33.084 22.412 -0.14 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.249 32.704 23.099 +0.12 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.451 34.415 24.585 -0.36 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.426 33.805 24.879 -0.45 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.652 31.993 24.232 -0.43 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.641 30.490 24.550 -0.40 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.360 32.246 22.891 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.432 34.921 26.397 -0.29 +0.60 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.213 35.100 26.941 +0.20 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.911 33.780 26.248 -0.26 +0.89 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.517 33.024 26.335 -0.35 -0.71 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 80 of 250 Run: 80 Seed: 182839913 457681192 [ Run 80 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.003 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -10.972 30.748 21.859 quatxyzw 0.308691 -0.110448 0.907227 -0.263534 center -0.031 -0.021 0.194 ntor 11 -140.1060 -26.2383 -26.8461 -19.2628 123.7146 -14.4121 -160.3115 -156.4537 -179.9708 -149.2183 160.0584 State: -10.972 30.748 21.859 0.320 -0.114 0.940 -149.440 -140.11 -26.24 -26.85 -19.26 123.71 -14.41 -160.31 -156.45 -179.97 -149.22 160.06 DOCKED: MODEL 80 DOCKED: USER Run = 80 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.90 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 301.24 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.18 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.02 kcal/mol DOCKED: USER Electrostatic Energy = -0.16 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -2.82 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -2.82 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -10.971895 30.748235 21.858569 DOCKED: USER NEWDPF quaternion0 0.308691 -0.110448 0.907227 -0.263534 DOCKED: USER NEWDPF axisangle0 0.320003 -0.114495 0.940473 -149.440308 DOCKED: USER NEWDPF quat0 0.320003 -0.114495 0.940473 -149.440308 DOCKED: USER NEWDPF dihe0 -140.11 -26.24 -26.85 -19.26 123.71 -14.41 -160.31 -156.45 -179.97 -149.22 160.06 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.889 31.213 21.771 -0.34 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -13.962 32.050 23.472 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.614 32.291 23.828 -0.28 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -14.987 32.474 24.332 -0.35 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.215 30.976 21.420 -0.33 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.590 31.867 22.966 -0.26 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.246 31.391 22.264 -0.20 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.331 32.950 25.035 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.687 33.126 25.529 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.362 33.365 25.880 -0.32 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -13.577 30.279 20.147 +0.12 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.820 30.780 20.886 -0.38 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -9.996 29.725 21.264 -0.37 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -8.968 29.305 20.418 -0.41 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.177 29.014 22.567 -0.34 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.753 29.937 19.182 -0.42 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.592 31.011 18.800 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.724 29.528 18.320 -0.47 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.621 31.419 19.662 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.377 31.642 17.564 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -8.350 31.223 16.718 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.525 30.167 17.095 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -11.465 32.451 19.347 -0.28 +0.40 -0.359 OA DOCKED: ATOM 24 H UNK 0 -11.725 32.460 18.414 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.186 32.760 17.074 -0.11 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.225 33.850 17.640 -0.37 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -8.139 31.838 15.518 -0.28 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -7.377 31.431 15.074 +0.16 -0.26 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.521 29.765 16.263 -0.21 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.459 30.374 15.511 +0.16 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.807 28.397 18.682 -0.52 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.561 27.067 18.842 -0.40 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -5.986 28.697 19.947 -0.30 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.268 32.072 23.257 -0.01 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.049 33.004 23.404 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.974 33.249 25.496 -0.30 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.296 34.156 25.019 -0.59 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.431 32.242 23.998 -0.42 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.965 30.935 24.605 -0.56 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -16.688 32.267 22.483 -0.14 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.086 34.007 27.053 -0.28 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.825 33.949 27.676 +0.02 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.689 33.537 26.359 -0.26 +0.85 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.477 32.996 26.183 -0.32 -0.69 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 81 of 250 Run: 81 Seed: 6981670 137571914 [ Run 81 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.206 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.427 31.477 21.368 quatxyzw 0.100173 -0.405426 0.096037 0.903533 center -0.031 -0.021 0.194 ntor 11 112.7359 -15.1717 -11.8038 110.0912 -40.8916 40.7112 43.5539 -3.9330 180.0000 4.4063 -23.8790 State: -11.427 31.477 21.368 0.234 -0.946 0.224 50.747 112.74 -15.17 -11.80 110.09 -40.89 40.71 43.55 -3.93 180.00 4.41 -23.88 DOCKED: MODEL 81 DOCKED: USER Run = 81 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.77 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 68.49 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.06 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.84 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.15 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.15 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.426732 31.476519 21.367690 DOCKED: USER NEWDPF quaternion0 0.100173 -0.405426 0.096037 0.903533 DOCKED: USER NEWDPF axisangle0 0.233767 -0.946111 0.224113 50.747154 DOCKED: USER NEWDPF quat0 0.233767 -0.946111 0.224113 50.747154 DOCKED: USER NEWDPF dihe0 112.74 -15.17 -11.80 110.09 -40.89 40.71 43.55 -3.93 180.00 4.41 -23.88 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.450 31.324 20.348 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.605 30.968 18.259 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.422 30.291 19.488 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.674 30.780 17.225 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.631 31.990 19.138 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.353 30.480 20.522 -0.33 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.715 31.814 18.101 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.312 29.446 19.647 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.577 29.937 17.401 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.396 29.270 18.610 -0.37 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.794 32.903 18.911 -0.46 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.409 31.510 21.424 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.715 31.052 21.273 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.639 31.229 22.303 +0.07 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.167 30.366 20.023 -0.08 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.268 31.865 23.498 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.940 32.331 23.650 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.186 32.052 24.544 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.023 32.145 22.604 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.570 32.968 24.846 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.494 33.144 25.876 -0.30 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.800 32.687 25.726 -0.35 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.726 32.572 22.693 -0.07 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.642 33.537 22.709 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.225 33.485 25.104 -0.30 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.800 34.517 24.589 -0.40 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.134 33.766 27.037 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.815 33.610 27.713 -0.17 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.698 32.866 26.737 -0.29 +0.83 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.542 33.176 26.371 -0.35 -0.73 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.605 31.579 24.429 -0.50 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.697 30.053 24.266 +0.06 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.361 32.280 23.290 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.229 29.853 21.732 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.440 30.427 22.484 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.031 28.701 20.875 -0.27 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.771 27.500 20.879 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.826 31.474 15.904 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.115 30.488 14.761 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.605 32.342 15.560 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.317 28.447 18.763 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.563 27.608 19.181 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.677 29.757 16.391 -0.23 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.957 29.191 16.717 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 82 of 250 Run: 82 Seed: 1833935202 2017222938 [ Run 82 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.859 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.374 31.673 21.241 quatxyzw 0.133290 -0.405672 0.107189 0.897872 center -0.031 -0.021 0.194 ntor 11 -123.5389 -159.9781 -21.1373 110.8595 106.0488 -18.5581 -176.4211 -3.5538 179.9183 -2.3324 -16.6461 State: -11.374 31.673 21.241 0.303 -0.921 0.243 52.240 -123.54 -159.98 -21.14 110.86 106.05 -18.56 -176.42 -3.55 179.92 -2.33 -16.65 DOCKED: MODEL 82 DOCKED: USER Run = 82 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.38 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 133.42 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.66 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.46 kcal/mol DOCKED: USER Electrostatic Energy = -0.20 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.20 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.20 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.374261 31.672896 21.241018 DOCKED: USER NEWDPF quaternion0 0.133290 -0.405672 0.107189 0.897872 DOCKED: USER NEWDPF axisangle0 0.302756 -0.921445 0.243469 52.240450 DOCKED: USER NEWDPF quat0 0.302756 -0.921445 0.243469 52.240450 DOCKED: USER NEWDPF dihe0 -123.54 -159.98 -21.14 110.86 106.05 -18.56 -176.42 -3.55 179.92 -2.33 -16.65 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.406 31.449 20.234 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.577 30.958 18.159 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.380 30.370 19.431 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.655 30.703 17.132 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.602 32.028 18.983 -0.51 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.303 30.625 20.457 -0.32 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.694 31.785 17.952 -0.50 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.263 29.544 19.638 -0.36 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.551 29.880 17.356 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.355 29.300 18.606 -0.36 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.772 32.917 18.704 -0.37 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.356 31.705 21.304 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.612 31.106 21.270 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.528 31.349 22.294 -0.07 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.019 30.196 20.155 +0.14 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.199 32.194 23.366 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.921 32.803 23.399 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.108 32.450 24.404 -0.36 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.012 32.547 22.361 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.592 33.648 24.471 -0.35 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.508 33.891 25.495 -0.35 -0.18 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.764 33.292 25.462 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.762 33.106 22.338 -0.02 +0.41 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.244 32.917 23.134 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.300 34.326 24.600 -0.35 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.257 33.726 24.848 -0.48 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.188 34.715 26.536 -0.28 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.910 34.711 27.186 +0.19 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.654 33.537 26.466 -0.27 +0.84 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.535 33.693 26.089 -0.25 -0.73 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.475 31.830 24.413 -0.48 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.416 30.296 24.483 -0.22 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.321 32.275 23.209 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.164 30.085 21.707 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.383 29.142 21.742 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.967 28.887 20.912 -0.22 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.627 27.945 21.343 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.823 31.302 15.767 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.950 30.228 14.674 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.690 32.280 15.419 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.271 28.495 18.807 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.690 28.475 18.033 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.659 29.635 16.352 -0.17 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.936 29.091 16.709 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 83 of 250 Run: 83 Seed: 1521772146 1219327104 [ Run 83 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.297 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.515 31.567 21.321 quatxyzw 0.115874 -0.416990 0.090934 0.896897 center -0.031 -0.021 0.194 ntor 11 -100.1022 -157.7765 -8.4227 131.4398 -69.2758 125.0862 -35.0489 3.7069 -173.7226 8.8204 -25.7463 State: -11.515 31.567 21.321 0.262 -0.943 0.206 52.494 -100.10 -157.78 -8.42 131.44 -69.28 125.09 -35.05 3.71 -173.72 8.82 -25.75 DOCKED: MODEL 83 DOCKED: USER Run = 83 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.86 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 59.62 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.14 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.92 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.16 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.16 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.515147 31.566950 21.320965 DOCKED: USER NEWDPF quaternion0 0.115874 -0.416990 0.090934 0.896897 DOCKED: USER NEWDPF axisangle0 0.262017 -0.942904 0.205620 52.493796 DOCKED: USER NEWDPF quat0 0.262017 -0.942904 0.205620 52.493796 DOCKED: USER NEWDPF dihe0 -100.10 -157.78 -8.42 131.44 -69.28 125.09 -35.05 3.71 -173.72 8.82 -25.75 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.567 31.390 20.306 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.779 31.018 18.171 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.546 30.374 19.409 -0.44 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.876 30.823 17.114 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.796 32.024 19.087 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.449 30.570 20.466 -0.33 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.909 31.840 18.027 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.416 29.553 19.553 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.758 30.004 17.276 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.528 29.369 18.493 -0.38 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.983 32.910 18.875 -0.49 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.496 31.584 21.406 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.808 31.134 21.290 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.704 31.318 22.344 +0.06 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.296 30.448 20.054 +0.02 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.298 31.955 23.528 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.964 32.413 23.644 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.187 32.149 24.596 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.076 32.219 22.575 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.558 33.050 24.828 -0.30 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.455 33.234 25.882 -0.31 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.767 32.784 25.767 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.774 32.639 22.629 -0.11 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.200 32.040 23.130 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.204 33.560 25.050 -0.31 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.227 32.823 25.162 -0.25 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.061 33.856 27.032 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.697 33.661 27.740 -0.14 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.637 32.971 26.800 -0.29 +0.82 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.548 32.952 26.465 -0.39 -0.72 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.611 31.685 24.520 -0.49 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.722 30.152 24.518 -0.15 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.349 32.271 23.306 -0.44 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.277 29.974 21.686 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.043 30.600 22.388 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.084 28.842 20.789 -0.27 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -6.928 28.666 21.165 -0.18 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -9.080 31.482 15.782 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.491 30.477 14.694 -0.62 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.844 32.276 15.331 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.431 28.569 18.633 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.070 28.607 19.531 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.886 29.816 16.243 -0.24 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.211 29.174 16.521 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 84 of 250 Run: 84 Seed: 2060428047 1534526542 [ Run 84 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.225 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.502 31.279 21.326 quatxyzw 0.400598 -0.082989 0.892666 -0.189163 center -0.031 -0.021 0.194 ntor 11 -56.8838 28.1103 -176.5226 -31.5514 -118.9502 -166.3116 -166.3247 129.5284 5.3913 -169.7286 -24.5520 State: -11.502 31.279 21.326 0.408 -0.085 0.909 -158.192 -56.88 28.11 -176.52 -31.55 -118.95 -166.31 -166.32 129.53 5.39 -169.73 -24.55 DOCKED: MODEL 84 DOCKED: USER Run = 84 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.91 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 54.63 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.19 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.96 kcal/mol DOCKED: USER Electrostatic Energy = -0.23 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.04 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.04 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.502269 31.278901 21.325770 DOCKED: USER NEWDPF quaternion0 0.400598 -0.082989 0.892666 -0.189163 DOCKED: USER NEWDPF axisangle0 0.407963 -0.084515 0.909078 -158.192126 DOCKED: USER NEWDPF quat0 0.407963 -0.084515 0.909078 -158.192126 DOCKED: USER NEWDPF dihe0 -56.88 28.11 -176.52 -31.55 -118.95 -166.31 -166.32 129.53 5.39 -169.73 -24.55 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.482 31.587 21.423 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.329 32.007 23.497 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.996 32.459 23.635 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.241 32.225 24.543 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.795 31.142 21.286 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.085 32.241 22.589 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.713 31.350 22.316 +0.05 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.613 33.115 24.816 -0.30 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.842 32.878 25.709 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.530 33.324 25.846 -0.32 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.260 30.437 20.052 -0.01 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.532 31.368 20.346 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.717 32.002 19.121 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.808 31.795 18.083 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.879 32.911 18.875 -0.47 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.699 30.952 18.259 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.511 30.307 19.505 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.775 30.732 17.225 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.436 30.527 20.538 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.402 29.464 19.681 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.492 29.257 18.643 -0.38 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.677 29.890 17.418 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.306 29.933 21.765 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.267 30.568 22.495 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.116 28.751 20.927 -0.27 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.082 27.525 20.998 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.415 28.435 18.813 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.634 27.745 19.462 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.785 29.681 16.408 -0.22 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.042 29.150 16.736 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.932 31.389 15.886 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.254 30.376 14.776 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.700 32.225 15.501 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.782 32.655 22.664 -0.13 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.295 32.251 23.398 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.260 33.622 25.058 -0.31 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.320 32.889 25.355 -0.25 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.666 31.766 24.443 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.794 30.240 24.565 -0.29 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.344 32.254 23.153 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.158 33.964 26.993 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.807 33.839 27.701 -0.05 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.734 33.088 26.721 -0.28 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.535 33.493 26.346 -0.31 -0.74 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 85 of 250 Run: 85 Seed: 1588878264 1686478460 [ Run 85 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.979 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.501 31.531 21.381 quatxyzw -0.109684 0.402086 -0.090305 -0.904512 center -0.031 -0.021 0.194 ntor 11 -103.1285 -152.3274 -2.6210 91.5872 -53.9493 -0.0323 -177.7807 -3.2304 179.5581 7.2387 -24.2860 State: -11.501 31.531 21.381 -0.257 0.943 -0.212 -50.485 -103.13 -152.33 -2.62 91.59 -53.95 -0.03 -177.78 -3.23 179.56 7.24 -24.29 DOCKED: MODEL 85 DOCKED: USER Run = 85 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.67 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 81.50 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.95 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.71 kcal/mol DOCKED: USER Electrostatic Energy = -0.24 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.03 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.03 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.500658 31.531318 21.380809 DOCKED: USER NEWDPF quaternion0 -0.109684 0.402086 -0.090305 -0.904512 DOCKED: USER NEWDPF axisangle0 -0.257202 0.942870 -0.211761 -50.484783 DOCKED: USER NEWDPF quat0 -0.257202 0.942870 -0.211761 -50.484783 DOCKED: USER NEWDPF dihe0 -103.13 -152.33 -2.62 91.59 -53.95 -0.03 -177.78 -3.23 179.56 7.24 -24.29 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.517 31.365 20.363 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.657 31.017 18.286 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.467 30.360 19.525 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.719 30.834 17.258 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.706 32.012 19.144 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.405 30.544 20.552 -0.32 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.783 31.840 18.112 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.341 29.538 19.698 -0.36 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.606 30.014 17.449 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.418 29.366 18.667 -0.35 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.885 32.899 18.901 -0.47 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.484 31.547 21.433 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.782 31.070 21.280 -0.28 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.714 31.242 22.304 +0.18 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.219 30.368 20.033 -0.02 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.358 31.894 23.496 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.037 32.379 23.650 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.283 32.076 24.535 -0.41 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.112 32.197 22.610 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.681 33.030 24.842 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.612 33.203 25.866 -0.32 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.911 32.726 25.714 -0.36 -0.21 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.821 32.643 22.701 -0.17 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.262 32.083 23.261 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.344 33.568 25.102 -0.31 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.341 32.860 25.152 -0.25 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.266 33.839 27.024 -0.27 +0.60 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.867 33.563 27.737 -0.20 -0.39 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.816 32.901 26.719 -0.28 +0.85 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.545 33.460 26.406 -0.33 -0.75 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.694 31.583 24.418 -0.50 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.764 30.056 24.256 +0.01 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.458 32.273 23.276 -0.45 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.274 29.935 21.771 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.301 30.557 22.513 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.051 28.814 20.937 -0.25 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.459 27.675 21.152 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.879 31.507 15.927 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.213 30.509 14.808 -0.60 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.643 32.338 15.545 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.325 28.566 18.835 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.745 28.581 18.060 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.699 29.838 16.445 -0.24 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.975 29.281 16.777 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 86 of 250 Run: 86 Seed: 1598666346 1182730406 [ Run 86 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.602 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.518 31.319 21.034 quatxyzw 0.389232 -0.085187 0.897109 -0.190883 center -0.031 -0.021 0.194 ntor 11 -32.1008 31.8157 -177.0697 -35.8387 -70.8839 -146.2181 -150.9595 -152.8209 -179.8438 -167.1752 -26.2139 State: -11.518 31.319 21.034 0.397 -0.087 0.914 -157.991 -32.10 31.82 -177.07 -35.84 -70.88 -146.22 -150.96 -152.82 -179.84 -167.18 -26.21 DOCKED: MODEL 86 DOCKED: USER Run = 86 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.61 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 90.26 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.89 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.80 kcal/mol DOCKED: USER Electrostatic Energy = -0.09 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.71 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.71 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.517862 31.319336 21.034389 DOCKED: USER NEWDPF quaternion0 0.389232 -0.085187 0.897109 -0.190883 DOCKED: USER NEWDPF axisangle0 0.396523 -0.086783 0.913914 -157.991304 DOCKED: USER NEWDPF quat0 0.396523 -0.086783 0.913914 -157.991304 DOCKED: USER NEWDPF dihe0 -32.10 31.82 -177.07 -35.84 -70.88 -146.22 -150.96 -152.82 -179.84 -167.18 -26.21 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.498 31.632 21.107 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.393 32.067 23.135 -0.29 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -13.061 32.513 23.303 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.329 32.292 24.157 -0.36 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.810 31.194 20.939 -0.33 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.127 32.288 22.281 -0.29 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.751 31.409 21.946 +0.13 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.704 33.170 24.492 -0.30 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.955 32.947 25.331 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.645 33.386 25.498 -0.32 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.248 30.488 19.696 -0.27 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.523 31.406 20.054 -0.43 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.694 32.010 18.812 -0.51 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.761 31.796 17.797 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.865 32.895 18.524 -0.32 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.642 30.975 18.013 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.469 30.361 19.277 -0.44 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.694 30.748 17.003 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.418 30.587 20.286 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.350 29.540 19.492 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.417 29.326 18.478 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.587 29.929 17.235 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.304 30.022 21.528 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.659 30.580 22.235 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.078 28.859 20.760 -0.27 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.960 27.639 20.846 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.330 28.525 18.687 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.548 27.851 19.353 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.671 29.713 16.249 -0.20 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.896 29.260 16.618 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.835 31.374 15.647 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.789 32.909 15.709 -0.46 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -10.109 30.910 14.923 -0.52 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.824 32.695 22.387 -0.17 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.202 31.962 22.506 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.355 33.671 24.766 -0.31 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.360 32.950 24.733 -0.26 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.753 31.840 24.024 -0.47 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.900 30.322 24.209 -0.35 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.378 32.275 22.688 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.298 34.027 26.653 -0.26 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.824 33.721 27.406 -0.04 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.871 33.164 26.320 -0.28 +0.88 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.552 32.472 26.266 -0.34 -0.64 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 87 of 250 Run: 87 Seed: 1198335209 1322399072 [ Run 87 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.271 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.478 31.185 21.283 quatxyzw 0.403587 -0.116460 0.887469 -0.189613 center -0.031 -0.021 0.194 ntor 11 -42.2432 50.5851 -163.1070 -30.4074 -90.3799 -152.0917 -162.9005 -17.8959 -0.9179 -172.7148 -27.7261 State: -11.478 31.185 21.283 0.411 -0.119 0.904 -158.140 -42.24 50.59 -163.11 -30.41 -90.38 -152.09 -162.90 -17.90 -0.92 -172.71 -27.73 DOCKED: MODEL 87 DOCKED: USER Run = 87 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.40 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 128.45 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.68 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.73 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.59 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.59 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.478029 31.185199 21.282822 DOCKED: USER NEWDPF quaternion0 0.403587 -0.116460 0.887469 -0.189613 DOCKED: USER NEWDPF axisangle0 0.411044 -0.118612 0.903866 -158.139551 DOCKED: USER NEWDPF quat0 0.411044 -0.118612 0.903866 -158.139551 DOCKED: USER NEWDPF dihe0 -42.24 50.59 -163.11 -30.41 -90.38 -152.09 -162.90 -17.90 -0.92 -172.71 -27.73 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.449 31.515 21.396 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.291 31.861 23.489 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.946 32.265 23.657 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.200 32.041 24.543 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.773 31.118 21.230 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.038 32.085 22.601 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.689 31.289 22.269 +0.11 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.548 32.836 24.877 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.787 32.610 25.749 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.464 33.007 25.915 -0.26 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.254 30.503 19.954 -0.12 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.501 31.335 20.310 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.700 31.997 19.102 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.793 31.828 18.056 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.874 32.898 18.885 -0.48 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.673 30.994 18.205 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.471 30.321 19.434 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.751 30.811 17.163 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.394 30.503 20.476 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.351 29.487 19.583 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.444 29.317 18.537 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.643 29.979 17.329 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.252 29.879 21.687 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.440 30.459 22.440 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.051 28.746 20.810 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.610 27.600 20.803 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.356 28.504 18.682 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.621 27.688 19.138 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.752 29.806 16.310 -0.24 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.010 29.260 16.617 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.922 31.501 15.841 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.083 30.503 14.683 -0.58 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.775 32.479 15.544 -0.54 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.724 32.455 22.705 -0.06 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.156 31.754 23.057 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.183 33.287 25.153 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.220 32.524 25.155 -0.22 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.637 31.631 24.413 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.804 30.104 24.367 -0.11 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.317 32.275 23.194 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.078 33.565 27.100 -0.26 +0.60 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.707 33.370 27.811 -0.27 -0.40 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.677 32.783 26.769 -0.27 +0.82 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.179 32.915 27.594 -0.25 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 88 of 250 Run: 88 Seed: 553607281 1620428021 [ Run 88 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.741 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.997 30.395 22.987 quatxyzw -0.307000 -0.423217 0.849998 -0.064352 center -0.031 -0.021 0.194 ntor 11 98.1668 40.0717 -153.1937 -19.3784 114.7260 -21.8172 169.5828 2.4168 175.2690 -5.7417 16.7164 State: -11.997 30.395 22.987 -0.308 -0.424 0.852 -172.621 98.17 40.07 -153.19 -19.38 114.73 -21.82 169.58 2.42 175.27 -5.74 16.72 DOCKED: MODEL 88 DOCKED: USER Run = 88 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.28 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 4.63 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.56 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.69 kcal/mol DOCKED: USER Electrostatic Energy = +0.13 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.18 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.18 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.996504 30.395046 22.987186 DOCKED: USER NEWDPF quaternion0 -0.307000 -0.423217 0.849998 -0.064352 DOCKED: USER NEWDPF axisangle0 -0.307638 -0.424096 0.851764 -172.620742 DOCKED: USER NEWDPF quat0 -0.307638 -0.424096 0.851764 -172.620742 DOCKED: USER NEWDPF dihe0 98.17 40.07 -153.19 -19.38 114.73 -21.82 169.58 2.42 175.27 -5.74 16.72 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.180 31.074 22.233 -0.31 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.357 31.875 20.647 -0.36 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.530 31.672 22.036 -0.27 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.454 32.275 19.867 -0.44 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -12.008 31.274 20.865 -0.39 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.433 31.272 22.814 -0.24 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -13.089 31.672 20.077 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.798 31.874 22.605 -0.10 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.706 32.471 20.450 +0.03 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.878 32.272 21.817 -0.02 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.682 31.074 20.203 -0.43 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.051 30.662 23.048 -0.26 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.454 31.574 23.914 -0.22 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.369 31.183 24.699 -0.24 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.944 32.982 24.031 -0.40 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.867 29.873 24.629 -0.23 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.475 28.946 23.748 -0.23 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.776 29.464 25.411 -0.28 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.566 29.357 22.966 -0.24 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.974 27.636 23.678 -0.23 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.888 27.246 24.464 -0.19 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.291 28.157 25.329 -0.22 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -11.195 28.506 22.097 -0.15 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.742 28.426 21.245 +0.12 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -9.529 26.603 22.802 -0.21 -0.25 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.831 25.922 22.054 -0.29 +0.28 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -7.400 25.973 24.394 -0.21 +0.43 -0.357 OA DOCKED: ATOM 28 H UNK 0 -7.214 25.747 23.467 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.229 27.768 26.092 -0.13 +0.54 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.961 26.869 25.840 +0.12 -0.33 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.097 30.409 26.357 -0.47 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.070 30.995 27.391 -0.46 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.363 31.541 25.619 -0.50 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.539 31.059 24.163 -0.15 +0.51 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.739 31.865 24.662 +0.13 -0.33 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -16.084 31.693 24.030 -0.31 -0.41 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.627 32.432 24.898 -0.28 +0.55 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.319 32.505 18.391 -0.63 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.756 33.920 17.982 -0.64 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -16.084 31.455 17.568 -0.64 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -18.110 32.471 22.371 -0.32 +0.51 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.725 32.879 21.743 +0.17 -0.28 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.768 32.862 19.687 -0.45 +0.39 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.537 32.984 20.268 +0.19 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 89 of 250 Run: 89 Seed: 97546481 990492953 [ Run 89 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.298 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.015 27.866 20.563 quatxyzw 0.857929 -0.194715 0.473085 -0.047258 center -0.031 -0.021 0.194 ntor 11 -135.5640 -158.1010 -29.2277 -130.1855 -128.6363 -179.8589 -155.1584 -0.1400 -176.0674 -180.0000 147.1740 State: -6.015 27.866 20.563 0.859 -0.195 0.474 -174.583 -135.56 -158.10 -29.23 -130.19 -128.64 -179.86 -155.16 -0.14 -176.07 -180.00 147.17 DOCKED: MODEL 89 DOCKED: USER Run = 89 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.57 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 96.86 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.85 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.35 kcal/mol DOCKED: USER Electrostatic Energy = -0.50 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.45 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.45 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.014641 27.865536 20.562910 DOCKED: USER NEWDPF quaternion0 0.857929 -0.194715 0.473085 -0.047258 DOCKED: USER NEWDPF axisangle0 0.858889 -0.194933 0.473614 -174.582637 DOCKED: USER NEWDPF quat0 0.858889 -0.194933 0.473614 -174.582637 DOCKED: USER NEWDPF dihe0 -135.56 -158.10 -29.23 -130.19 -128.64 -179.86 -155.16 -0.14 -176.07 -180.00 147.17 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.254 27.728 21.557 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.074 26.585 23.836 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.303 27.399 22.973 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.470 26.021 24.971 -0.38 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.013 26.926 22.406 -0.26 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -4.908 27.963 21.839 -0.31 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.428 26.358 23.538 -0.31 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -2.949 27.625 23.271 -0.25 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.123 26.255 25.250 -0.35 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.364 27.057 24.402 -0.15 -0.20 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.459 26.650 22.140 -0.42 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.870 28.318 20.381 -0.38 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.339 28.062 19.120 -0.45 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.926 28.626 17.988 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -5.138 27.188 18.937 -0.51 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.055 29.454 18.102 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.595 29.714 19.385 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.658 30.030 16.973 -0.43 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.991 29.138 20.513 -0.22 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.724 30.541 19.499 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.311 31.106 18.367 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.780 30.850 17.105 -0.34 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.468 29.351 21.779 -0.09 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.432 29.288 21.839 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.358 30.873 20.776 -0.20 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.956 30.042 21.456 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.408 31.912 18.478 -0.30 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.646 32.258 17.602 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -10.360 31.408 16.004 +0.08 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.868 30.733 15.527 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.122 29.787 15.594 -0.56 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.275 28.321 15.161 -0.57 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.657 30.231 15.453 -0.28 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.214 28.759 20.967 -0.16 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.384 28.361 20.665 +0.14 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.066 28.451 22.445 +0.10 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.406 27.993 21.516 -0.54 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.245 25.152 25.916 -0.52 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.770 23.878 25.236 -0.56 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.402 25.911 26.586 -0.45 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.048 27.278 24.693 +0.04 +0.86 -0.357 OA DOCKED: ATOM 42 H UNK 0 -0.670 26.558 25.218 -0.29 -0.87 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.543 25.705 26.356 -0.30 +0.78 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.610 25.977 26.383 -0.24 -0.73 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 90 of 250 Run: 90 Seed: 437260493 2142447924 [ Run 90 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.727 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.531 31.637 21.216 quatxyzw -0.128521 0.402629 -0.100066 -0.900754 center -0.031 -0.021 0.194 ntor 11 -113.7525 -164.4086 -7.5479 176.1897 -65.1937 -5.4355 175.7738 -6.9657 -167.0682 177.0204 -25.7521 State: -11.531 31.637 21.216 -0.296 0.927 -0.230 -51.485 -113.75 -164.41 -7.55 176.19 -65.19 -5.44 175.77 -6.97 -167.07 177.02 -25.75 DOCKED: MODEL 90 DOCKED: USER Run = 90 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.66 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 82.82 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.94 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.82 kcal/mol DOCKED: USER Electrostatic Energy = -0.12 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.78 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.78 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.530907 31.636892 21.215564 DOCKED: USER NEWDPF quaternion0 -0.128521 0.402629 -0.100066 -0.900754 DOCKED: USER NEWDPF axisangle0 -0.295908 0.927015 -0.230392 -51.485160 DOCKED: USER NEWDPF quat0 -0.295908 0.927015 -0.230392 -51.485160 DOCKED: USER NEWDPF dihe0 -113.75 -164.41 -7.55 176.19 -65.19 -5.44 175.77 -6.97 -167.07 177.02 -25.75 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.554 31.427 20.206 -0.43 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.706 30.985 18.136 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.511 30.381 19.401 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.774 30.755 17.112 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.747 32.022 18.961 -0.51 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.443 30.612 20.424 -0.33 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.829 31.803 17.933 -0.48 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.387 29.563 19.603 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.663 29.940 17.332 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.469 29.344 18.575 -0.37 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.924 32.903 18.687 -0.40 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.514 31.658 21.272 -0.38 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.823 31.206 21.133 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.748 31.425 22.153 +0.05 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.277 30.482 19.905 -0.12 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.376 32.099 23.328 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.044 32.559 23.468 -0.30 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.294 32.329 24.364 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.126 32.329 22.431 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.671 33.233 24.642 -0.31 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.597 33.452 25.663 -0.33 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.906 33.000 25.524 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.825 32.749 22.510 -0.18 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.319 32.298 23.202 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.323 33.747 24.887 -0.32 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.374 33.018 25.167 -0.27 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.235 34.109 26.804 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.885 33.927 27.503 +0.03 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.805 33.221 26.526 -0.29 +0.87 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.534 32.583 26.455 -0.37 -0.66 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.717 31.864 24.261 -0.45 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.848 30.347 24.468 -0.40 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.368 32.275 22.931 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.308 30.055 21.667 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.155 30.710 22.364 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.093 28.891 20.870 -0.25 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.581 27.806 21.176 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.938 31.371 15.755 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.972 32.906 15.815 -0.44 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -10.182 30.841 15.023 -0.51 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.378 28.548 18.772 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.856 28.447 17.963 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.761 29.718 16.331 -0.23 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.009 29.224 16.698 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 91 of 250 Run: 91 Seed: 663297115 1209790255 [ Run 91 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.203 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.145 27.763 21.281 quatxyzw -0.534126 -0.264786 0.786990 -0.158889 center -0.031 -0.021 0.194 ntor 11 -120.9662 -174.1651 -58.4977 -32.9739 -122.6901 -162.9426 171.8986 -9.0350 21.7938 6.1839 150.3403 State: -7.145 27.763 21.281 -0.541 -0.268 0.797 -161.715 -120.97 -174.17 -58.50 -32.97 -122.69 -162.94 171.90 -9.04 21.79 6.18 150.34 DOCKED: MODEL 91 DOCKED: USER Run = 91 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.90 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 55.82 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.18 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.01 kcal/mol DOCKED: USER Electrostatic Energy = -0.17 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.03 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.03 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.145045 27.762919 21.280695 DOCKED: USER NEWDPF quaternion0 -0.534126 -0.264786 0.786990 -0.158889 DOCKED: USER NEWDPF axisangle0 -0.540998 -0.268193 0.797116 -161.715140 DOCKED: USER NEWDPF quat0 -0.540998 -0.268193 0.797116 -161.715140 DOCKED: USER NEWDPF dihe0 -120.97 -174.17 -58.50 -32.97 -122.69 -162.94 171.90 -9.04 21.79 6.18 150.34 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.781 28.243 20.443 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.815 29.431 18.117 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.428 29.675 19.369 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.344 30.031 16.964 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.177 28.002 19.211 -0.44 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.898 29.074 20.522 -0.28 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.690 28.591 18.056 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.553 30.513 19.430 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.463 30.861 17.044 -0.40 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.066 31.102 18.274 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -4.977 27.118 19.085 -0.44 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.240 27.627 21.643 -0.30 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.033 26.767 22.396 -0.24 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.519 26.174 23.550 -0.32 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.442 26.453 22.005 -0.40 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.202 26.433 23.964 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.396 27.308 23.197 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.670 25.845 25.122 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.930 27.896 22.040 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.080 27.567 23.611 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.565 26.974 24.765 -0.29 -0.21 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.358 26.113 25.519 -0.36 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.199 28.749 21.258 -0.15 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.387 28.350 20.912 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.165 28.455 22.892 -0.17 -0.33 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.491 28.080 21.935 -0.36 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.286 27.228 25.168 -0.00 +0.93 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.242 27.206 26.139 -0.35 -0.70 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.848 25.539 26.646 -0.31 +0.73 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.901 25.739 26.712 -0.15 -0.60 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.485 24.913 25.969 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -6.143 25.634 27.156 -0.24 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -4.664 23.713 26.467 -0.52 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.447 29.272 21.760 -0.11 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.383 29.027 21.807 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.259 30.831 20.672 -0.20 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.975 30.020 21.255 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.729 29.804 15.614 -0.55 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.063 31.073 15.060 -0.50 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.743 29.251 14.600 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.159 31.919 18.334 -0.31 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.339 32.341 17.481 +0.19 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -9.971 31.443 15.918 -0.24 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.819 31.862 16.143 +0.22 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 92 of 250 Run: 92 Seed: 885540548 1414669773 [ Run 92 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.218 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.501 31.436 21.375 quatxyzw -0.090694 0.391030 -0.111422 -0.909096 center -0.031 -0.021 0.194 ntor 11 -78.9212 -155.8741 -3.6093 77.0893 -104.7329 -161.1186 180.0000 -19.5300 -165.2314 2.7612 -27.1172 State: -11.501 31.436 21.375 -0.218 0.939 -0.267 -49.239 -78.92 -155.87 -3.61 77.09 -104.73 -161.12 180.00 -19.53 -165.23 2.76 -27.12 DOCKED: MODEL 92 DOCKED: USER Run = 92 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.85 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 59.79 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.14 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.97 kcal/mol DOCKED: USER Electrostatic Energy = -0.17 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.08 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.08 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.500536 31.435529 21.374648 DOCKED: USER NEWDPF quaternion0 -0.090694 0.391030 -0.111422 -0.909096 DOCKED: USER NEWDPF axisangle0 -0.217707 0.938652 -0.267464 -49.238573 DOCKED: USER NEWDPF quat0 -0.217707 0.938652 -0.267464 -49.238573 DOCKED: USER NEWDPF dihe0 -78.92 -155.87 -3.61 77.09 -104.73 -161.12 180.00 -19.53 -165.23 2.76 -27.12 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.493 31.286 20.354 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.587 30.877 18.331 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.469 30.192 19.563 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.626 30.663 17.330 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.610 31.961 19.141 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.430 30.408 20.563 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.663 31.758 18.136 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.392 29.312 19.758 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.563 29.785 17.542 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.446 29.110 18.753 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.735 32.910 18.876 -0.47 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.483 31.500 21.396 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.810 31.145 21.172 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.764 31.349 22.169 +0.19 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.254 30.544 19.876 -0.19 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.402 31.909 23.405 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.053 32.270 23.632 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.350 32.121 24.418 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.106 32.058 22.617 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.691 32.830 24.867 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.645 33.033 25.865 -0.30 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.973 32.679 25.641 -0.36 -0.21 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.786 32.385 22.779 -0.13 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.226 31.622 22.987 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.325 33.237 25.203 -0.28 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.402 32.434 25.315 -0.20 +0.37 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.294 33.580 27.065 -0.25 +0.61 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.953 33.338 27.737 -0.29 -0.41 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.900 32.884 26.620 -0.29 +0.87 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.426 33.672 26.411 -0.25 -0.71 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.793 31.759 24.225 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -17.034 30.247 24.356 -0.37 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.345 32.269 22.884 -0.37 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.369 29.774 21.776 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.686 30.134 22.361 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.179 28.555 20.993 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.820 29.084 22.043 -0.16 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.709 31.364 16.006 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.948 30.386 14.845 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.467 32.226 15.727 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.400 28.252 18.942 -0.23 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.814 28.225 18.171 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.634 29.579 16.563 -0.17 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.833 29.207 16.971 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 93 of 250 Run: 93 Seed: 1038162307 620965766 [ Run 93 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.386 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.969 30.300 22.885 quatxyzw -0.489838 0.309722 0.010880 0.814870 center -0.031 -0.021 0.194 ntor 11 -112.5823 -165.9326 -33.5790 -21.3414 106.2178 -23.8726 -169.3846 4.1109 -8.6836 -180.0000 13.8139 State: -11.969 30.300 22.885 -0.845 0.534 0.019 70.851 -112.58 -165.93 -33.58 -21.34 106.22 -23.87 -169.38 4.11 -8.68 -180.00 13.81 DOCKED: MODEL 93 DOCKED: USER Run = 93 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.44 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 3.53 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.72 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.80 kcal/mol DOCKED: USER Electrostatic Energy = +0.08 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.67 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.67 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.968859 30.299939 22.884772 DOCKED: USER NEWDPF quaternion0 -0.489838 0.309722 0.010880 0.814870 DOCKED: USER NEWDPF axisangle0 -0.845067 0.534331 0.018770 70.851034 DOCKED: USER NEWDPF quat0 -0.845067 0.534331 0.018770 70.851034 DOCKED: USER NEWDPF dihe0 -112.58 -165.93 -33.58 -21.34 106.22 -23.87 -169.38 4.11 -8.68 -180.00 13.81 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.035 30.671 23.119 -0.26 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.886 29.975 24.790 -0.23 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.534 28.981 24.019 -0.22 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.813 29.612 25.619 -0.30 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -10.398 31.650 23.877 -0.20 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.606 29.345 23.190 -0.23 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.330 31.305 24.707 -0.24 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.090 27.652 24.102 -0.22 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.386 28.286 25.690 -0.24 -0.15 +0.108 A DOCKED: ATOM 10 C UNK 0 -8.022 27.307 24.932 -0.20 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.827 33.082 23.830 -0.41 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.145 31.037 22.256 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.950 31.129 20.881 -0.39 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -13.012 31.480 20.047 -0.44 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.617 30.861 20.258 -0.43 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.285 31.743 20.579 -0.39 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -14.482 31.649 21.978 -0.28 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.364 32.098 19.755 -0.46 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -13.403 31.294 22.801 -0.24 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -15.755 31.911 22.510 -0.06 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -16.818 32.262 21.676 -0.01 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -16.623 32.355 20.301 -0.18 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -13.533 31.186 24.160 -0.15 +0.51 -0.359 OA DOCKED: ATOM 24 H UNK 0 -14.102 30.451 24.432 +0.12 -0.32 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -16.066 31.842 23.939 -0.29 -0.40 +0.236 C DOCKED: ATOM 26 O UNK 0 -16.210 30.778 24.536 -0.31 +0.51 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -18.055 32.519 22.194 -0.33 +0.49 -0.357 OA DOCKED: ATOM 28 H UNK 0 -18.633 32.866 21.494 +0.17 -0.27 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -17.667 32.701 19.494 -0.45 +0.39 -0.357 OA DOCKED: ATOM 30 H UNK 0 -18.443 32.910 20.038 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.204 32.213 18.268 -0.63 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -15.682 33.574 17.737 -0.56 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -15.912 31.073 17.518 -0.64 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -11.272 28.428 22.421 -0.11 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.766 28.139 21.647 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -9.689 26.549 23.348 -0.11 -0.25 +0.236 C DOCKED: ATOM 37 O UNK 0 -9.630 26.473 22.123 -0.28 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.093 30.630 26.454 -0.49 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.017 31.290 27.490 -0.36 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.408 31.705 25.595 -0.51 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -7.590 26.014 25.011 -0.22 +0.45 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.976 25.886 25.749 +0.09 -0.30 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.342 27.940 26.497 -0.15 +0.55 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.148 26.997 26.365 +0.05 -0.34 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 94 of 250 Run: 94 Seed: 1746292482 1703694870 [ Run 94 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.486 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.758 31.236 20.875 quatxyzw 0.937003 -0.096039 -0.331561 -0.053565 center -0.031 -0.021 0.194 ntor 11 -113.5598 -161.2312 -30.3975 177.0675 -49.7917 50.2481 46.0977 2.2427 -163.6900 -9.7118 177.4548 State: -11.758 31.236 20.875 0.938 -0.096 -0.332 -173.859 -113.56 -161.23 -30.40 177.07 -49.79 50.25 46.10 2.24 -163.69 -9.71 177.45 DOCKED: MODEL 94 DOCKED: USER Run = 94 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.68 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.35 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.96 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.79 kcal/mol DOCKED: USER Electrostatic Energy = -0.17 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.52 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.52 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.758381 31.235884 20.874959 DOCKED: USER NEWDPF quaternion0 0.937003 -0.096039 -0.331561 -0.053565 DOCKED: USER NEWDPF axisangle0 0.938350 -0.096177 -0.332037 -173.858984 DOCKED: USER NEWDPF quat0 0.938350 -0.096177 -0.332037 -173.858984 DOCKED: USER NEWDPF dihe0 -113.56 -161.23 -30.40 177.07 -49.79 50.25 46.10 2.24 -163.69 -9.71 177.45 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.762 30.987 20.975 -0.36 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.688 30.028 19.341 -0.37 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.545 31.051 18.870 -0.39 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.657 29.558 18.513 -0.45 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -9.919 29.981 21.440 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.576 31.519 19.699 -0.29 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -8.889 29.503 20.629 -0.36 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.344 31.574 17.582 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.473 30.090 17.236 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -8.314 31.097 16.771 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.085 29.385 22.801 -0.32 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.832 31.482 21.826 -0.34 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.101 30.917 21.738 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.131 31.388 22.552 -0.25 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -13.401 29.805 20.784 +0.74 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -13.905 32.430 23.466 -0.29 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.614 33.004 23.554 -0.33 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -14.931 32.916 24.292 -0.27 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.589 32.517 22.727 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.387 34.046 24.468 -0.39 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.418 34.517 25.282 -0.38 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.688 33.952 25.195 -0.35 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.320 33.031 22.768 +0.27 +0.41 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.866 32.863 23.607 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.092 34.706 24.637 -0.25 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.129 34.155 25.166 -0.65 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.198 35.531 26.169 -0.34 +0.61 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.036 35.778 26.594 +0.17 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.690 34.420 25.993 -0.30 +0.82 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.374 33.739 26.088 -0.18 -0.68 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.316 32.343 24.233 -0.37 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.424 31.009 24.988 -0.41 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -16.815 32.178 22.789 -0.24 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -11.436 32.506 19.299 -0.28 +0.40 -0.359 OA DOCKED: ATOM 35 H UNK 0 -12.368 32.278 19.430 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.171 32.633 17.001 -0.13 -0.26 +0.236 C DOCKED: ATOM 37 O UNK 0 -9.703 33.544 16.322 -0.26 +0.29 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -6.722 28.477 18.968 -0.51 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.247 28.881 18.812 -0.51 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.985 27.143 18.251 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -8.117 31.607 15.520 -0.27 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -8.129 32.576 15.522 +0.16 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.466 29.630 16.437 -0.15 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.472 30.141 15.609 +0.16 -0.26 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 95 of 250 Run: 95 Seed: 2004608091 1265230527 [ Run 95 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.418 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -12.229 30.279 23.020 quatxyzw 0.319607 0.425911 -0.843441 0.071120 center -0.031 -0.021 0.194 ntor 11 53.9002 179.9487 -33.9752 -7.7440 -126.3188 -164.0764 174.0739 3.3587 -179.9856 -2.5043 -163.1618 State: -12.229 30.279 23.020 0.320 0.427 -0.846 171.843 53.90 179.95 -33.98 -7.74 -126.32 -164.08 174.07 3.36 -179.99 -2.50 -163.16 DOCKED: MODEL 95 DOCKED: USER Run = 95 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -6.79 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 10.50 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.07 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.00 kcal/mol DOCKED: USER Electrostatic Energy = -0.07 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.34 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.34 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -12.229323 30.279479 23.019554 DOCKED: USER NEWDPF quaternion0 0.319607 0.425911 -0.843441 0.071120 DOCKED: USER NEWDPF axisangle0 0.320418 0.426992 -0.845582 171.843317 DOCKED: USER NEWDPF quat0 0.320418 0.426992 -0.845582 171.843317 DOCKED: USER NEWDPF dihe0 53.90 179.95 -33.98 -7.74 -126.32 -164.08 174.07 3.36 -179.99 -2.50 -163.16 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.383 30.972 22.270 -0.30 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.510 31.839 20.652 -0.35 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.716 31.622 22.035 -0.24 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.582 32.272 19.856 -0.44 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -12.180 31.185 20.909 -0.39 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.643 31.189 22.829 -0.22 -0.12 +0.089 A DOCKED: ATOM 7 C UNK 0 -13.235 31.615 20.105 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.990 31.845 22.581 -0.10 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.842 32.487 20.416 +0.11 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -17.046 32.275 21.776 -0.02 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.845 30.964 20.271 -0.46 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.279 30.525 23.103 -0.26 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.826 29.213 23.005 -0.28 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.767 28.779 23.802 -0.24 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -11.448 28.236 22.057 +0.39 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.146 29.654 24.708 -0.23 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.608 30.988 24.808 -0.24 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.080 29.233 25.519 -0.27 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.675 31.408 23.998 -0.20 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.987 31.863 25.714 -0.31 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.928 31.429 26.512 -0.35 -0.15 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.474 30.117 26.414 -0.34 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -11.164 32.685 24.049 -0.14 +0.45 -0.359 OA DOCKED: ATOM 24 H UNK 0 -12.120 32.723 24.199 +0.15 -0.29 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -9.387 33.260 25.894 -0.14 -0.29 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.898 34.180 25.243 -0.84 +0.26 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -7.325 32.279 27.394 -0.05 +0.47 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.705 31.781 27.952 +0.11 -0.32 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.439 29.700 27.199 +0.02 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.325 30.317 27.940 +0.06 -0.37 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.557 27.829 25.452 -0.31 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -6.986 27.488 24.066 -0.28 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.618 26.794 25.858 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.781 30.962 24.172 -0.17 +0.51 -0.359 OA DOCKED: ATOM 35 H UNK 0 -14.508 30.359 24.385 +0.11 -0.33 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -16.309 31.651 23.997 -0.32 -0.41 +0.236 C DOCKED: ATOM 37 O UNK 0 -16.430 30.539 24.504 -0.31 +0.51 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.413 32.517 18.386 -0.64 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.735 33.969 17.999 -0.64 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -16.246 31.545 17.535 -0.63 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -18.284 32.494 22.308 -0.31 +0.50 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.897 32.858 21.653 +0.18 -0.28 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.879 32.911 19.637 -0.48 +0.39 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.653 33.057 20.207 +0.19 -0.24 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 96 of 250 Run: 96 Seed: 865735697 455832184 [ Run 96 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.142 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.015 27.771 21.578 quatxyzw -0.537846 -0.266997 0.791078 -0.116746 center -0.031 -0.021 0.194 ntor 11 -129.7527 179.9883 -29.4681 -45.7231 -110.9313 -160.6541 -176.4432 6.1990 174.2992 0.3402 150.5033 State: -7.015 27.771 21.578 -0.542 -0.269 0.797 -166.591 -129.75 179.99 -29.47 -45.72 -110.93 -160.65 -176.44 6.20 174.30 0.34 150.50 DOCKED: MODEL 96 DOCKED: USER Run = 96 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.60 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 91.26 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.89 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.62 kcal/mol DOCKED: USER Electrostatic Energy = -0.26 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.26 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.26 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.015461 27.771334 21.578354 DOCKED: USER NEWDPF quaternion0 -0.537846 -0.266997 0.791078 -0.116746 DOCKED: USER NEWDPF axisangle0 -0.541549 -0.268835 0.796525 -166.591318 DOCKED: USER NEWDPF quat0 -0.541549 -0.268835 0.796525 -166.591318 DOCKED: USER NEWDPF dihe0 -129.75 179.99 -29.47 -45.72 -110.93 -160.65 -176.44 6.20 174.30 0.34 150.50 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.662 28.238 20.728 -0.35 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.714 29.248 18.327 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.374 29.505 19.552 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.252 29.760 17.136 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.012 27.985 19.523 -0.43 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.835 28.993 20.743 -0.24 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.534 28.486 18.330 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.554 30.266 19.549 -0.41 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.426 30.514 17.152 -0.34 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.076 30.767 18.356 -0.27 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -4.753 27.180 19.464 -0.47 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.113 27.714 21.968 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.865 26.833 22.739 -0.28 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.342 26.328 23.930 -0.31 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.237 26.403 22.328 -0.39 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.058 26.697 24.363 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.294 27.593 23.578 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.517 26.198 25.559 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.836 28.092 22.383 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.011 27.963 24.012 -0.34 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.488 27.457 25.202 -0.38 -0.22 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.239 26.576 25.975 -0.35 -0.21 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.145 28.961 21.581 -0.07 +0.44 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.244 28.664 21.384 +0.14 -0.27 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.141 28.881 23.275 +0.17 -0.35 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.341 28.500 22.424 -0.21 +0.39 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.240 27.818 25.625 -0.17 +0.90 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.066 27.422 26.495 -0.19 -0.74 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.721 26.088 27.138 -0.32 +0.75 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.755 26.179 27.127 -0.21 -0.63 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.288 25.248 26.427 -0.52 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.721 23.987 25.664 -0.52 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.508 25.918 27.080 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.429 29.207 21.958 -0.12 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.275 28.746 22.057 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.312 30.589 20.759 -0.26 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.954 29.748 21.385 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.588 29.517 15.813 -0.49 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.122 30.822 15.149 -0.51 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.486 28.723 14.850 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.222 31.509 18.354 -0.28 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.507 31.728 17.454 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -9.942 31.010 15.990 -0.26 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.695 31.585 16.208 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 97 of 250 Run: 97 Seed: 1661968282 573347813 [ Run 97 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.302 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.354 31.417 21.331 quatxyzw 0.090657 -0.410009 0.115190 0.900225 center -0.031 -0.021 0.194 ntor 11 -70.8502 -20.4134 -14.3295 -45.7315 120.0342 -16.5589 -180.0000 -20.9505 -162.9909 -4.0842 -27.0935 State: -11.354 31.417 21.331 0.208 -0.942 0.265 51.625 -70.85 -20.41 -14.33 -45.73 120.03 -16.56 -180.00 -20.95 -162.99 -4.08 -27.09 DOCKED: MODEL 97 DOCKED: USER Run = 97 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.02 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 45.13 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.30 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.32 kcal/mol DOCKED: USER Electrostatic Energy = +0.02 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.00 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.00 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.353766 31.417131 21.330981 DOCKED: USER NEWDPF quaternion0 0.090657 -0.410009 0.115190 0.900225 DOCKED: USER NEWDPF axisangle0 0.208203 -0.941630 0.264546 51.624679 DOCKED: USER NEWDPF quat0 0.208203 -0.941630 0.264546 51.624679 DOCKED: USER NEWDPF dihe0 -70.85 -20.41 -14.33 -45.73 120.03 -16.56 -180.00 -20.95 -162.99 -4.08 -27.09 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.389 31.267 20.311 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.572 30.835 18.212 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.413 30.149 19.439 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.656 30.609 17.173 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.547 31.943 19.103 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.330 30.376 20.477 -0.35 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.645 31.730 18.061 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.340 29.256 19.590 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.596 29.718 17.341 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.438 29.042 18.548 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.670 32.907 18.884 -0.46 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.334 31.493 21.392 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.673 31.155 21.223 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.583 31.370 22.258 -0.06 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.176 30.559 19.946 -0.21 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.165 31.926 23.477 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.802 32.271 23.649 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.067 32.150 24.528 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.900 32.047 22.597 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.384 32.827 24.868 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.294 33.042 25.903 -0.28 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.634 32.704 25.734 -0.34 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.571 32.359 22.704 +0.09 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.000 31.579 22.766 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.001 33.217 25.148 -0.29 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.457 34.174 24.601 -0.57 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.887 33.585 27.088 -0.27 +0.58 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.598 33.498 27.746 -0.21 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.518 32.920 26.751 -0.32 +0.79 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.035 33.000 27.589 -0.25 -0.43 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.521 31.805 24.394 -0.48 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.781 30.303 24.591 -0.36 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.108 32.273 23.053 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.227 29.742 21.686 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.282 28.777 21.618 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.086 28.496 20.816 -0.31 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.774 27.537 21.157 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.784 31.311 15.854 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.914 30.326 14.682 -0.58 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.624 32.287 15.600 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.396 28.171 18.694 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.843 28.137 17.900 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.710 29.501 16.326 -0.10 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.890 29.140 16.704 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 98 of 250 Run: 98 Seed: 1894198963 1555198179 [ Run 98 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.909 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.325 31.310 21.450 quatxyzw -0.368608 0.046516 -0.906583 0.200179 center -0.031 -0.021 0.194 ntor 11 -125.1058 -164.1754 -30.2844 -30.8304 -99.5350 -156.1992 180.0000 -156.6133 9.1723 -165.1692 -18.6113 State: -11.325 31.310 21.450 -0.376 0.047 -0.925 156.905 -125.11 -164.18 -30.28 -30.83 -99.53 -156.20 180.00 -156.61 9.17 -165.17 -18.61 DOCKED: MODEL 98 DOCKED: USER Run = 98 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.62 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 88.80 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.90 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.78 kcal/mol DOCKED: USER Electrostatic Energy = -0.12 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.01 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.01 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.325197 31.310290 21.450398 DOCKED: USER NEWDPF quaternion0 -0.368608 0.046516 -0.906583 0.200179 DOCKED: USER NEWDPF axisangle0 -0.376223 0.047477 -0.925312 156.905134 DOCKED: USER NEWDPF quat0 -0.376223 0.047477 -0.925312 156.905134 DOCKED: USER NEWDPF dihe0 -125.11 -164.18 -30.28 -30.83 -99.53 -156.20 180.00 -156.61 9.17 -165.17 -18.61 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.311 31.614 21.469 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.269 32.193 23.399 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.947 32.671 23.565 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.236 32.491 24.372 -0.35 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.611 31.143 21.304 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.981 32.373 22.591 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.584 31.430 22.262 -0.11 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.632 33.433 24.702 -0.33 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.904 33.250 25.495 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.605 33.721 25.660 -0.35 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.006 30.327 20.114 -0.17 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.303 31.313 20.466 -0.41 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.360 31.931 19.221 -0.49 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.395 31.645 18.255 -0.53 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.440 32.908 18.878 -0.47 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.359 30.736 18.523 -0.44 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.302 30.107 19.790 -0.38 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.381 30.437 17.562 -0.48 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.281 30.407 20.750 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.265 29.198 20.058 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.300 28.912 19.092 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.357 29.531 17.846 -0.40 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.278 29.831 21.992 -0.19 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.440 29.947 22.465 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.115 28.495 21.333 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.714 29.049 22.354 -0.15 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.294 28.027 19.352 -0.22 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.762 27.896 18.549 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.411 29.244 16.907 -0.16 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.735 28.664 17.293 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.400 31.075 16.205 -0.56 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.799 30.082 15.102 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.059 31.742 15.858 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.687 32.807 22.698 -0.03 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.150 32.264 23.293 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.298 33.975 24.968 -0.33 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.326 33.261 25.202 -0.33 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.650 32.009 24.239 -0.43 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.792 30.521 24.598 -0.46 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.225 32.274 22.838 -0.33 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.298 34.464 26.764 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.062 34.568 27.350 +0.18 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.850 33.537 26.436 -0.25 +0.89 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.552 32.867 26.382 -0.37 -0.71 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 99 of 250 Run: 99 Seed: 702049425 914555904 [ Run 99 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.325 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.064 27.842 20.715 quatxyzw -0.844065 0.193383 -0.500145 0.003494 center -0.031 -0.021 0.194 ntor 11 -122.4026 -158.1737 -21.3499 -15.4768 -136.4497 -177.2038 153.8270 -3.8358 -5.5664 -3.2403 150.5844 State: -6.064 27.842 20.715 -0.844 0.193 -0.500 179.600 -122.40 -158.17 -21.35 -15.48 -136.45 -177.20 153.83 -3.84 -5.57 -3.24 150.58 DOCKED: MODEL 99 DOCKED: USER Run = 99 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.81 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 64.94 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.09 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.90 kcal/mol DOCKED: USER Electrostatic Energy = -0.18 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.24 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.24 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.064268 27.842134 20.715145 DOCKED: USER NEWDPF quaternion0 -0.844065 0.193383 -0.500145 0.003494 DOCKED: USER NEWDPF axisangle0 -0.844070 0.193384 -0.500148 179.599567 DOCKED: USER NEWDPF quat0 -0.844070 0.193384 -0.500148 179.599567 DOCKED: USER NEWDPF dihe0 -122.40 -158.17 -21.35 -15.48 -136.45 -177.20 153.83 -3.84 -5.57 -3.24 150.58 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.371 27.632 21.678 -0.30 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.317 26.393 23.968 -0.33 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.520 27.290 23.218 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.776 25.782 25.110 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.157 26.750 22.415 -0.25 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -5.062 27.901 22.076 -0.30 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.634 26.134 23.553 -0.33 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.203 27.548 23.633 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.466 26.050 25.507 -0.36 -0.19 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.681 26.932 24.771 -0.29 -0.21 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.565 26.436 22.022 -0.39 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.922 28.272 20.495 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.328 28.059 19.254 -0.44 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.853 28.671 18.116 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -5.126 27.183 19.099 -0.49 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.981 29.504 18.204 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.584 29.719 19.466 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.522 30.127 17.068 -0.46 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -8.043 29.095 20.601 -0.29 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.712 30.551 19.554 -0.36 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.237 31.163 18.415 -0.41 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.644 30.951 17.174 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.583 29.265 21.848 -0.13 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.516 29.011 21.898 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.409 30.839 20.809 -0.21 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -11.048 29.989 21.424 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.332 31.974 18.502 -0.31 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.598 32.256 17.610 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -10.162 31.555 16.067 -0.23 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.827 32.210 16.335 +0.24 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.917 29.932 15.710 -0.56 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.520 31.264 15.054 -0.52 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.838 29.135 14.773 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.339 28.776 21.311 -0.17 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.430 28.484 21.151 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.297 28.458 22.930 -0.17 -0.33 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.584 28.096 21.997 -0.32 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.582 24.826 25.939 -0.51 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.722 25.295 27.395 -0.21 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -5.015 23.398 25.894 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.401 27.185 25.175 -0.03 +0.91 -0.357 OA DOCKED: ATOM 42 H UNK 0 -1.288 27.032 26.125 -0.36 -0.72 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.947 25.454 26.620 -0.31 +0.72 -0.357 OA DOCKED: ATOM 44 H UNK 0 -2.014 25.713 26.702 -0.10 -0.57 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 100 of 250 Run: 100 Seed: 1486131413 1232701186 [ Run 100 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.192 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.040 27.886 20.582 quatxyzw -0.845874 0.197801 -0.493635 0.041195 center -0.031 -0.021 0.194 ntor 11 -118.1310 -162.4210 -21.7256 -12.7596 -119.2451 -172.0913 152.3945 -6.6167 14.0388 179.4854 146.4840 State: -6.040 27.886 20.582 -0.847 0.198 -0.494 175.278 -118.13 -162.42 -21.73 -12.76 -119.25 -172.09 152.39 -6.62 14.04 179.49 146.48 DOCKED: MODEL 100 DOCKED: USER Run = 100 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.99 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 47.62 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.27 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.02 kcal/mol DOCKED: USER Electrostatic Energy = -0.25 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.92 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.92 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.040489 27.886254 20.581668 DOCKED: USER NEWDPF quaternion0 -0.845874 0.197801 -0.493635 0.041195 DOCKED: USER NEWDPF axisangle0 -0.846592 0.197969 -0.494054 175.278026 DOCKED: USER NEWDPF quat0 -0.846592 0.197969 -0.494054 175.278026 DOCKED: USER NEWDPF dihe0 -118.13 -162.42 -21.73 -12.76 -119.25 -172.09 152.39 -6.62 14.04 179.49 146.48 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.329 27.745 21.562 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.265 26.590 23.892 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.451 27.406 23.071 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.719 26.019 25.052 -0.38 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.131 26.942 22.369 -0.27 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -4.998 27.975 21.911 -0.30 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.603 26.368 23.526 -0.31 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.113 27.627 23.436 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.387 26.250 25.399 -0.35 -0.19 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.585 27.053 24.593 -0.28 -0.20 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.562 26.670 22.031 -0.42 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.885 28.341 20.359 -0.38 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.284 28.101 19.127 -0.45 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.814 28.672 17.970 -0.46 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -5.069 27.238 19.001 -0.51 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.954 29.490 18.030 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.564 29.734 19.284 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.499 30.072 16.875 -0.46 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -8.017 29.152 20.438 -0.23 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.704 30.552 19.344 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.234 31.123 18.186 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.633 30.883 16.954 -0.39 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.564 29.350 21.678 -0.12 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.473 29.024 21.751 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.409 30.867 20.588 -0.24 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -11.100 30.045 21.186 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.340 31.920 18.246 -0.31 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.604 32.176 17.346 +0.24 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -10.156 31.446 15.827 -0.22 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.800 32.129 16.075 +0.28 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.887 29.846 15.525 -0.56 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.082 31.062 15.041 -0.46 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.935 29.451 14.471 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.260 28.773 21.078 -0.16 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.490 28.323 20.701 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.188 28.454 22.659 -0.09 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.588 28.032 21.673 -0.39 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.542 25.149 25.955 -0.51 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -6.046 23.885 25.241 -0.45 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.722 25.911 26.579 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.285 27.270 24.949 -0.10 +0.87 -0.357 OA DOCKED: ATOM 42 H UNK 0 -1.156 27.187 25.905 -0.34 -0.73 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.863 25.694 26.530 -0.30 +0.74 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.909 25.877 26.550 -0.21 -0.61 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 101 of 250 Run: 101 Seed: 203070861 1187835183 [ Run 101 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.100 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.493 31.459 21.377 quatxyzw -0.095335 0.390866 -0.110053 -0.908858 center -0.031 -0.021 0.194 ntor 11 -59.0805 -23.3206 -11.7285 85.7800 127.1305 -4.7083 -178.4725 -13.2639 -168.1023 4.0036 -25.8361 State: -11.493 31.459 21.377 -0.229 0.937 -0.264 -49.304 -59.08 -23.32 -11.73 85.78 127.13 -4.71 -178.47 -13.26 -168.10 4.00 -25.84 DOCKED: MODEL 101 DOCKED: USER Run = 101 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.08 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 40.72 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.36 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.16 kcal/mol DOCKED: USER Electrostatic Energy = -0.21 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.74 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.74 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.492860 31.459386 21.377359 DOCKED: USER NEWDPF quaternion0 -0.095335 0.390866 -0.110053 -0.908858 DOCKED: USER NEWDPF axisangle0 -0.228563 0.937093 -0.263849 -49.303909 DOCKED: USER NEWDPF quat0 -0.228563 0.937093 -0.263849 -49.303909 DOCKED: USER NEWDPF dihe0 -59.08 -23.32 -11.73 85.78 127.13 -4.71 -178.47 -13.26 -168.10 4.00 -25.84 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.485 31.302 20.358 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.579 30.890 18.336 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.456 30.215 19.573 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.619 30.674 17.335 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.608 31.967 19.140 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.417 30.432 20.573 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.661 31.763 18.135 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.373 29.343 19.773 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.549 29.804 17.552 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.427 29.139 18.768 -0.38 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.739 32.908 18.870 -0.46 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.476 31.518 21.399 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.795 31.129 21.189 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.750 31.334 22.186 +0.18 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.231 30.489 19.910 -0.15 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.395 31.930 23.407 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.053 32.325 23.620 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.343 32.145 24.420 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.106 32.112 22.606 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.698 32.922 24.841 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.653 33.127 25.838 -0.31 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.973 32.738 25.628 -0.37 -0.21 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.793 32.471 22.753 -0.14 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.180 31.725 22.672 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.340 33.366 25.161 -0.29 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.791 34.297 24.576 -0.40 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.308 33.708 27.024 -0.26 +0.60 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.022 33.574 27.670 -0.19 -0.39 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.900 32.944 26.607 -0.29 +0.88 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.529 33.625 26.321 -0.29 -0.74 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.778 31.746 24.242 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.974 30.225 24.338 -0.32 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.368 32.274 22.924 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.350 29.808 21.789 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.274 28.844 21.721 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.154 28.596 21.013 -0.29 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.685 27.512 21.238 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.707 31.365 16.006 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.971 30.380 14.857 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.457 32.208 15.706 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.376 28.289 18.962 -0.23 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.778 28.277 18.200 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.620 29.597 16.574 -0.18 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.856 29.141 16.966 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 102 of 250 Run: 102 Seed: 692408153 688451621 [ Run 102 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.809 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.279 31.029 21.531 quatxyzw -0.370762 0.105958 -0.896875 0.216618 center -0.031 -0.021 0.194 ntor 11 -24.6074 143.3989 110.8823 -28.8094 -70.7338 -12.9570 -159.3255 -175.9889 -3.5197 -163.2944 -26.6223 State: -11.279 31.029 21.531 -0.380 0.109 -0.919 154.979 -24.61 143.40 110.88 -28.81 -70.73 -12.96 -159.33 -175.99 -3.52 -163.29 -26.62 DOCKED: MODEL 102 DOCKED: USER Run = 102 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.02 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 45.05 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.30 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.14 kcal/mol DOCKED: USER Electrostatic Energy = -0.17 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.51 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.51 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.279157 31.029066 21.530972 DOCKED: USER NEWDPF quaternion0 -0.370762 0.105958 -0.896875 0.216618 DOCKED: USER NEWDPF axisangle0 -0.379779 0.108535 -0.918688 154.979090 DOCKED: USER NEWDPF quat0 -0.379779 0.108535 -0.918688 154.979090 DOCKED: USER NEWDPF dihe0 -24.61 143.40 110.88 -28.81 -70.73 -12.96 -159.33 -175.99 -3.52 -163.29 -26.62 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.239 31.405 21.571 -0.36 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.175 31.945 23.534 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.824 32.301 23.756 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.131 32.222 24.524 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.569 31.055 21.352 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.869 32.024 22.765 -0.27 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.531 31.323 22.326 -0.06 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.468 32.923 24.964 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.759 32.840 25.719 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.430 33.190 25.939 -0.28 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.007 30.391 20.085 -0.26 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.242 31.125 20.552 -0.40 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.333 31.744 19.308 -0.48 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.378 31.478 18.326 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.437 32.699 18.985 -0.46 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.320 30.589 18.576 -0.44 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.229 29.960 19.841 -0.39 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.352 30.310 17.598 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.198 30.240 20.817 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.170 29.072 20.090 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.216 28.806 19.108 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.306 29.425 17.864 -0.40 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.162 29.663 22.059 -0.18 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.611 30.189 22.737 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -7.985 28.371 21.362 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -6.932 28.410 21.995 -0.19 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.188 27.941 19.350 -0.22 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.824 28.110 20.235 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.370 29.157 16.908 -0.13 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.694 28.565 17.273 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.407 30.949 16.242 -0.56 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.494 29.910 15.114 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.222 31.898 15.999 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.547 32.344 22.923 +0.04 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.979 31.570 23.054 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.101 33.331 25.293 -0.30 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.577 34.338 24.822 -0.48 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.576 31.866 24.335 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.845 30.375 24.591 -0.44 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.095 32.268 22.945 -0.31 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.084 33.797 27.112 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.732 33.623 27.811 -0.18 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.694 33.108 26.677 -0.29 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.547 32.743 26.385 -0.38 -0.68 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 103 of 250 Run: 103 Seed: 4443311 1277147355 [ Run 103 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.524 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.140 27.719 21.315 quatxyzw 0.533581 0.276218 -0.784649 0.152712 center -0.031 -0.021 0.194 ntor 11 -133.8431 158.5099 110.8516 -29.3101 -115.3474 -160.3022 173.1651 -3.8398 21.1078 4.4623 149.5075 State: -7.140 27.719 21.315 0.540 0.279 -0.794 162.432 -133.84 158.51 110.85 -29.31 -115.35 -160.30 173.17 -3.84 21.11 4.46 149.51 DOCKED: MODEL 103 DOCKED: USER Run = 103 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.53 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 104.12 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.81 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.85 kcal/mol DOCKED: USER Electrostatic Energy = +0.05 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.72 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.72 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.140043 27.718851 21.314557 DOCKED: USER NEWDPF quaternion0 0.533581 0.276218 -0.784649 0.152712 DOCKED: USER NEWDPF axisangle0 0.539914 0.279496 -0.793962 162.431721 DOCKED: USER NEWDPF quat0 0.539914 0.279496 -0.793962 162.431721 DOCKED: USER NEWDPF dihe0 -133.84 158.51 110.85 -29.31 -115.35 -160.30 173.17 -3.84 21.11 4.46 149.51 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.779 28.217 20.486 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.820 29.412 18.167 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.448 29.627 19.416 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.351 30.016 17.017 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.160 28.005 19.257 -0.44 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.915 29.023 20.566 -0.28 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.676 28.598 18.104 -0.46 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.591 30.440 19.478 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.489 30.821 17.097 -0.39 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.107 31.034 18.326 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -4.940 27.149 19.129 -0.47 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.235 27.598 21.683 -0.30 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.022 26.725 22.428 -0.24 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.505 26.128 23.578 -0.32 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.427 26.400 22.031 -0.40 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.192 26.396 23.997 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.392 27.285 23.239 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.656 25.805 25.152 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.929 27.876 22.085 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.079 27.553 23.658 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.562 26.956 24.809 -0.30 -0.21 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.348 26.083 25.554 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.204 28.742 21.311 -0.15 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.305 28.431 21.128 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.171 28.455 22.947 -0.18 -0.34 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.170 28.058 22.355 -0.36 +0.38 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.286 27.219 25.217 +0.02 +0.94 -0.357 OA DOCKED: ATOM 28 H UNK 0 -0.690 27.205 24.449 -0.15 -0.52 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.836 25.505 26.678 -0.32 +0.73 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.905 25.761 26.779 -0.15 -0.59 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.465 24.859 25.990 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -6.119 25.562 27.191 -0.17 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -4.638 23.654 26.467 -0.50 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.479 29.193 21.802 -0.14 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.372 28.825 21.868 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.314 30.727 20.718 -0.23 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.980 29.880 21.310 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.720 29.820 15.670 -0.55 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.114 31.120 15.118 -0.51 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.702 29.219 14.651 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.217 31.826 18.386 -0.30 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.411 32.239 17.532 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -9.999 31.407 15.975 -0.25 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.817 31.874 16.216 +0.21 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 104 of 250 Run: 104 Seed: 1890474000 818862909 [ Run 104 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.345 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.135 27.839 20.719 quatxyzw -0.841778 0.193345 -0.504008 0.001932 center -0.031 -0.021 0.194 ntor 11 -137.4131 -169.4481 -33.9254 -10.0957 -128.7797 -178.0837 -179.5623 -3.7698 4.3493 -3.0157 151.2922 State: -6.135 27.839 20.719 -0.842 0.193 -0.504 179.779 -137.41 -169.45 -33.93 -10.10 -128.78 -178.08 -179.56 -3.77 4.35 -3.02 151.29 DOCKED: MODEL 104 DOCKED: USER Run = 104 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.77 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 68.98 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.05 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.80 kcal/mol DOCKED: USER Electrostatic Energy = -0.25 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.29 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.29 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.134677 27.839269 20.718812 DOCKED: USER NEWDPF quaternion0 -0.841778 0.193345 -0.504008 0.001932 DOCKED: USER NEWDPF axisangle0 -0.841779 0.193345 -0.504009 179.778642 DOCKED: USER NEWDPF quat0 -0.841779 0.193345 -0.504009 179.778642 DOCKED: USER NEWDPF dihe0 -137.41 -169.45 -33.93 -10.10 -128.78 -178.08 -179.56 -3.77 4.35 -3.02 151.29 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.450 27.628 21.678 -0.30 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.417 26.387 23.977 -0.33 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.614 27.286 23.236 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.887 25.775 25.123 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.242 26.745 22.407 -0.26 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -5.145 27.897 22.089 -0.30 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.730 26.128 23.549 -0.33 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.301 27.544 23.663 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.580 26.044 25.533 -0.36 -0.19 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.789 26.927 24.805 -0.30 -0.20 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.647 26.430 22.000 -0.37 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.991 28.269 20.491 -0.38 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.394 28.046 19.253 -0.44 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.909 28.659 18.111 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -5.199 27.158 19.106 -0.46 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.029 29.502 18.191 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.635 29.728 19.450 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.559 30.127 17.052 -0.46 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -8.104 29.103 20.590 -0.29 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.756 30.570 19.531 -0.36 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.271 31.183 18.388 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.674 30.961 17.150 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.648 29.282 21.834 -0.14 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.616 29.262 21.834 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.455 30.870 20.782 -0.22 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -11.263 30.097 21.292 -0.24 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.359 32.005 18.467 -0.31 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.497 32.442 17.610 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -10.183 31.566 16.038 -0.23 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.778 32.285 16.303 +0.24 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.951 29.921 15.696 -0.56 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.320 31.208 15.142 -0.53 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.960 29.349 14.687 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.416 28.774 21.332 -0.18 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.546 28.431 21.081 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.389 28.455 22.970 -0.18 -0.33 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.656 28.091 22.053 -0.29 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.700 24.818 25.943 -0.50 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.858 25.288 27.398 -0.12 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -5.128 23.391 25.907 -0.49 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.513 27.181 25.222 -0.06 +0.90 -0.357 OA DOCKED: ATOM 42 H UNK 0 -1.284 26.667 26.010 -0.32 -0.78 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -3.071 25.447 26.650 -0.31 +0.70 -0.357 OA DOCKED: ATOM 44 H UNK 0 -2.139 25.708 26.742 -0.04 -0.55 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 105 of 250 Run: 105 Seed: 1357414408 1752322416 [ Run 105 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.351 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.441 31.432 21.371 quatxyzw 0.091923 -0.395599 0.109614 0.907213 center -0.031 -0.021 0.194 ntor 11 -106.6572 -163.4265 -6.7921 102.9077 -92.8616 -157.7359 -172.2616 -10.1678 -165.5432 5.5394 -27.5192 State: -11.441 31.432 21.371 0.219 -0.940 0.261 49.754 -106.66 -163.43 -6.79 102.91 -92.86 -157.74 -172.26 -10.17 -165.54 5.54 -27.52 DOCKED: MODEL 105 DOCKED: USER Run = 105 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.94 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 51.63 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.22 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.01 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.13 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.13 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.441027 31.432224 21.370880 DOCKED: USER NEWDPF quaternion0 0.091923 -0.395599 0.109614 0.907213 DOCKED: USER NEWDPF axisangle0 0.218516 -0.940401 0.260569 49.753889 DOCKED: USER NEWDPF quat0 0.218516 -0.940401 0.260569 49.753889 DOCKED: USER NEWDPF dihe0 -106.66 -163.43 -6.79 102.91 -92.86 -157.74 -172.26 -10.17 -165.54 5.54 -27.52 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.443 31.283 20.350 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.557 30.879 18.308 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.425 30.195 19.539 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.607 30.667 17.297 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.575 31.957 19.138 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.376 30.407 20.549 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.639 31.757 18.124 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.343 29.318 19.722 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.538 29.793 17.497 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.407 29.118 18.708 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.705 32.903 18.885 -0.46 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.423 31.494 21.402 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.753 31.143 21.189 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.698 31.344 22.196 +0.09 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.210 30.549 19.895 -0.21 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.323 31.898 23.431 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.970 32.254 23.647 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.261 32.107 24.454 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.033 32.045 22.623 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.596 32.808 24.882 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.541 33.009 25.889 -0.28 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.871 32.658 25.676 -0.35 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.712 32.369 22.773 -0.06 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.234 31.764 23.360 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.226 33.210 25.206 -0.28 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.333 32.399 25.438 -0.21 +0.37 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.177 33.550 27.089 -0.25 +0.60 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.855 33.347 27.754 -0.29 -0.41 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.788 32.860 26.665 -0.29 +0.85 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.546 33.351 26.310 -0.33 -0.74 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.706 31.748 24.272 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.948 30.235 24.391 -0.33 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.272 32.273 22.943 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.300 29.774 21.760 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.748 30.243 22.403 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.115 28.562 20.955 -0.29 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.806 29.099 22.016 -0.14 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.705 31.368 15.974 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.021 30.398 14.825 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.440 32.179 15.651 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.356 28.264 18.886 -0.23 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.716 28.327 18.162 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.619 29.590 16.509 -0.16 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.874 29.085 16.879 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 106 of 250 Run: 106 Seed: 860790795 2086814945 [ Run 106 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.889 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.374 31.571 21.155 quatxyzw -0.399573 -0.026163 -0.901863 0.162172 center -0.031 -0.021 0.194 ntor 11 117.1422 -9.6567 -28.0948 -34.6757 -99.3583 -157.1257 -179.9579 178.3717 2.5684 -176.4053 -12.6941 State: -11.374 31.571 21.155 -0.405 -0.027 -0.914 161.334 117.14 -9.66 -28.09 -34.68 -99.36 -157.13 -179.96 178.37 2.57 -176.41 -12.69 DOCKED: MODEL 106 DOCKED: USER Run = 106 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.41 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 125.89 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.69 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.50 kcal/mol DOCKED: USER Electrostatic Energy = -0.19 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.19 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.19 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.374151 31.571204 21.154873 DOCKED: USER NEWDPF quaternion0 -0.399573 -0.026163 -0.901863 0.162172 DOCKED: USER NEWDPF axisangle0 -0.404933 -0.026514 -0.913962 161.334006 DOCKED: USER NEWDPF quat0 -0.404933 -0.026514 -0.913962 161.334006 DOCKED: USER NEWDPF dihe0 117.14 -9.66 -28.09 -34.68 -99.36 -157.13 -179.96 178.37 2.57 -176.41 -12.69 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.386 31.755 21.236 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.242 32.280 23.279 -0.30 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.983 32.926 23.284 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.159 32.552 24.306 -0.32 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.625 31.120 21.231 -0.32 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.067 32.653 22.256 -0.22 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.547 31.380 22.245 -0.08 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.678 33.825 24.318 -0.37 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.838 33.449 25.326 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.600 34.085 25.332 -0.36 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.006 30.152 20.156 +0.19 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.431 31.482 20.176 -0.43 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.599 32.068 18.925 -0.52 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.685 31.809 17.904 -0.49 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.747 32.982 18.635 -0.17 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.589 30.959 18.121 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.418 30.362 19.394 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.660 30.686 17.105 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.347 30.635 20.410 -0.32 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.322 29.512 19.611 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.407 29.252 18.590 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.576 29.839 17.339 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.235 30.088 21.660 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.307 29.122 21.663 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.054 28.846 20.888 -0.25 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.634 27.820 21.236 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.343 28.424 18.801 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.838 28.329 17.976 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.678 29.577 16.345 -0.14 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.921 29.093 16.711 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.799 31.291 15.739 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.057 30.231 14.658 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.583 32.151 15.359 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.834 33.246 22.207 -0.07 +0.40 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.186 32.829 22.794 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.407 34.545 24.416 -0.33 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.339 33.980 24.637 -0.56 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.506 31.895 24.344 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.406 30.378 24.570 -0.34 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.332 32.189 23.081 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.304 34.961 26.336 -0.29 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.026 35.029 26.978 +0.20 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.735 33.711 26.321 -0.26 +0.86 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.547 33.206 26.145 -0.33 -0.72 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 107 of 250 Run: 107 Seed: 982996541 577183583 [ Run 107 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.027 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.489 31.181 21.327 quatxyzw 0.387905 -0.100634 0.897679 -0.183237 center -0.031 -0.021 0.194 ntor 11 114.8310 -12.2090 -25.5872 -32.4807 -58.3040 -23.3904 -166.1339 111.0074 6.6901 -176.9230 -24.1182 State: -11.489 31.181 21.327 0.395 -0.102 0.913 -158.883 114.83 -12.21 -25.59 -32.48 -58.30 -23.39 -166.13 111.01 6.69 -176.92 -24.12 DOCKED: MODEL 107 DOCKED: USER Run = 107 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.83 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 62.59 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.11 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.89 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.92 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.92 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.488533 31.181208 21.326964 DOCKED: USER NEWDPF quaternion0 0.387905 -0.100634 0.897679 -0.183237 DOCKED: USER NEWDPF axisangle0 0.394586 -0.102367 0.913139 -158.883266 DOCKED: USER NEWDPF quat0 0.394586 -0.102367 0.913139 -158.883266 DOCKED: USER NEWDPF dihe0 114.83 -12.21 -25.59 -32.48 -58.30 -23.39 -166.13 111.01 6.69 -176.92 -24.12 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.470 31.490 21.400 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.386 31.855 23.422 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -13.057 32.297 23.619 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.332 32.044 24.441 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.779 31.055 21.205 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.112 32.107 22.598 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.731 31.236 22.209 +0.28 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.712 32.915 24.832 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.972 32.660 25.640 -0.36 -0.21 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.664 33.096 25.835 -0.31 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.204 30.390 19.934 -0.11 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.484 31.300 20.350 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.621 31.979 19.142 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.676 31.800 18.131 -0.52 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.765 32.908 18.889 -0.46 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.582 30.940 18.315 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.444 30.250 19.543 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.623 30.748 17.308 -0.48 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.403 30.442 20.550 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.349 29.390 19.727 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.405 29.211 18.716 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.541 29.889 17.508 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.322 29.803 21.759 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.425 28.842 21.691 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.114 28.631 20.957 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.730 27.604 21.232 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.342 28.373 18.895 -0.23 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.791 28.373 18.094 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.615 29.707 16.524 -0.22 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.882 29.169 16.863 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.727 31.454 15.988 -0.58 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.050 30.489 14.837 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.462 32.265 15.662 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.811 32.513 22.731 -0.16 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.173 31.789 22.638 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.368 33.408 25.136 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.855 34.351 24.538 -0.38 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.754 31.595 24.279 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.872 30.067 24.172 -0.07 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.441 32.265 23.078 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.330 33.699 27.014 -0.26 +0.60 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.001 33.552 27.696 -0.21 -0.39 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.897 32.843 26.627 -0.29 +0.87 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.540 33.508 26.327 -0.31 -0.75 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 108 of 250 Run: 108 Seed: 1078378286 1917935684 [ Run 108 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.210 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.605 30.361 22.533 quatxyzw 0.624952 -0.262665 0.059205 -0.732760 center -0.031 -0.021 0.194 ntor 11 -125.7302 -163.2375 -33.4019 -4.6686 -114.4856 -165.5729 172.9082 -2.9695 -5.3881 -179.9380 31.9045 State: -11.605 30.361 22.533 0.918 -0.386 0.087 -85.763 -125.73 -163.24 -33.40 -4.67 -114.49 -165.57 172.91 -2.97 -5.39 -179.94 31.90 DOCKED: MODEL 108 DOCKED: USER Run = 108 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.80 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 1.93 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -11.08 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.13 kcal/mol DOCKED: USER Electrostatic Energy = +0.05 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.13 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.13 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.604553 30.360752 22.532950 DOCKED: USER NEWDPF quaternion0 0.624952 -0.262665 0.059205 -0.732760 DOCKED: USER NEWDPF axisangle0 0.918389 -0.385995 0.087003 -85.763415 DOCKED: USER NEWDPF quat0 0.918389 -0.385995 0.087003 -85.763415 DOCKED: USER NEWDPF dihe0 -125.73 -163.24 -33.40 -4.67 -114.49 -165.57 172.91 -2.97 -5.39 -179.94 31.90 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.793 30.864 22.923 -0.26 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.562 30.278 24.527 -0.21 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.937 29.396 23.486 -0.21 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.445 29.972 25.320 -0.31 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -10.424 31.734 23.947 -0.23 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.054 29.704 22.694 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.317 31.443 24.744 -0.24 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.183 28.231 23.270 -0.22 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -6.708 28.810 25.091 -0.25 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.075 27.941 24.067 -0.18 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -11.190 32.989 24.224 -0.39 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.947 31.174 22.095 -0.32 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.796 31.295 20.717 -0.40 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -12.900 31.592 19.918 -0.45 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.467 31.115 20.054 -0.39 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.171 31.771 20.488 -0.40 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -14.323 31.647 21.890 -0.30 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.293 32.071 19.699 -0.47 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -13.202 31.348 22.679 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -15.594 31.826 22.460 -0.10 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -16.699 32.123 21.661 +0.01 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -16.549 32.244 20.282 -0.32 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -13.287 31.215 24.039 -0.13 +0.50 -0.359 OA DOCKED: ATOM 24 H UNK 0 -13.958 30.576 24.319 +0.12 -0.32 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -15.859 31.720 23.896 -0.29 -0.39 +0.236 C DOCKED: ATOM 26 O UNK 0 -15.875 30.645 24.491 -0.29 +0.49 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -17.934 32.298 22.216 -0.42 +0.48 -0.357 OA DOCKED: ATOM 28 H UNK 0 -18.552 32.616 21.536 +0.20 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -17.633 32.537 19.509 -0.42 +0.38 -0.357 OA DOCKED: ATOM 30 H UNK 0 -18.323 32.944 20.057 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.182 32.214 18.210 -0.61 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -15.680 33.583 17.720 -0.55 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -15.910 31.086 17.462 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.465 28.889 21.674 -0.19 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.774 28.022 21.977 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.485 27.255 22.222 -0.27 -0.26 +0.236 C DOCKED: ATOM 37 O UNK 0 -9.412 26.453 22.308 -0.26 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.007 30.877 26.433 -0.50 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.077 31.010 27.528 -0.41 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.594 32.267 25.923 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.341 26.810 23.855 -0.09 +0.45 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.553 26.782 24.418 +0.14 -0.30 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -5.622 28.519 25.864 -0.18 +0.55 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.268 27.656 25.588 +0.03 -0.34 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 109 of 250 Run: 109 Seed: 1040579017 786997172 [ Run 109 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.694 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.332 31.405 21.278 quatxyzw 0.389740 -0.001043 0.903146 -0.180079 center -0.031 -0.021 0.194 ntor 11 -118.2651 -172.6335 -33.2578 -38.8680 -106.2608 -156.6845 -177.0519 180.0000 0.6867 -175.9022 -13.6877 State: -11.332 31.405 21.278 0.396 -0.001 0.918 -159.251 -118.27 -172.63 -33.26 -38.87 -106.26 -156.68 -177.05 180.00 0.69 -175.90 -13.69 DOCKED: MODEL 109 DOCKED: USER Run = 109 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.23 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 171.50 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.51 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.35 kcal/mol DOCKED: USER Electrostatic Energy = -0.16 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.18 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.18 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.332018 31.404990 21.278324 DOCKED: USER NEWDPF quaternion0 0.389740 -0.001043 0.903146 -0.180079 DOCKED: USER NEWDPF axisangle0 0.396217 -0.001060 0.918156 -159.251325 DOCKED: USER NEWDPF quat0 0.396217 -0.001060 0.918156 -159.251325 DOCKED: USER NEWDPF dihe0 -118.27 -172.63 -33.26 -38.87 -106.26 -156.68 -177.05 180.00 0.69 -175.90 -13.69 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.335 31.641 21.338 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.220 32.200 23.344 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.929 32.777 23.404 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.151 32.490 24.354 -0.34 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.605 31.073 21.277 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.999 32.487 22.394 -0.26 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.542 31.350 22.273 -0.06 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.608 33.627 24.475 -0.35 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.813 33.336 25.411 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.544 33.904 25.472 -0.35 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.004 30.160 20.161 +0.17 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.364 31.349 20.296 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.477 31.966 19.054 -0.51 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.548 31.690 18.050 -0.52 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.580 32.932 18.754 -0.35 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.493 30.791 18.277 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.379 30.164 19.541 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.551 30.501 17.278 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.323 30.454 20.539 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.324 29.265 19.768 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.395 28.989 18.764 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.507 29.606 17.521 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.264 29.879 21.780 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.451 30.092 22.262 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.116 28.564 21.036 -0.29 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.542 29.079 21.993 -0.13 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.370 28.113 18.985 -0.23 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.898 27.951 18.151 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.596 29.328 16.545 -0.03 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.837 28.863 16.932 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.630 31.139 15.923 -0.57 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.857 30.105 14.808 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.391 31.993 15.609 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.736 33.015 22.399 +0.01 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.157 32.616 23.065 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.304 34.274 24.632 -0.35 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.273 33.645 24.856 -0.45 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.532 31.904 24.333 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.518 30.379 24.524 -0.34 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.298 32.271 23.052 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.232 34.732 26.512 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.951 34.783 27.158 +0.20 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.724 33.614 26.389 -0.26 +0.86 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.548 33.138 26.187 -0.34 -0.72 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 110 of 250 Run: 110 Seed: 677335740 562192240 [ Run 110 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.103 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.490 31.252 21.306 quatxyzw -0.404524 0.081313 -0.892462 0.182373 center -0.031 -0.021 0.194 ntor 11 107.8633 -21.8056 -25.9361 -33.0153 -105.9977 -162.4772 -164.3054 132.5003 10.0903 -175.8839 -23.5546 State: -11.490 31.252 21.306 -0.411 0.083 -0.908 158.984 107.86 -21.81 -25.94 -33.02 -106.00 -162.48 -164.31 132.50 10.09 -175.88 -23.55 DOCKED: MODEL 110 DOCKED: USER Run = 110 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.77 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 69.14 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.05 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.82 kcal/mol DOCKED: USER Electrostatic Energy = -0.23 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.05 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.05 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.489906 31.252400 21.306136 DOCKED: USER NEWDPF quaternion0 -0.404524 0.081313 -0.892462 0.182373 DOCKED: USER NEWDPF axisangle0 -0.411424 0.082700 -0.907684 158.983940 DOCKED: USER NEWDPF quat0 -0.411424 0.082700 -0.907684 158.983940 DOCKED: USER NEWDPF dihe0 107.86 -21.81 -25.94 -33.02 -106.00 -162.48 -164.31 132.50 10.09 -175.88 -23.55 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.473 31.546 21.411 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.312 31.932 23.499 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.984 32.403 23.630 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.220 32.133 24.552 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.781 31.083 21.282 -0.28 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.078 32.201 22.577 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.694 31.275 22.318 +0.11 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.602 33.059 24.811 -0.30 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.822 32.787 25.718 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.516 33.251 25.848 -0.32 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.244 30.376 20.048 +0.01 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.527 31.345 20.327 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.719 31.997 19.112 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.813 31.807 18.068 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.883 32.909 18.886 -0.47 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.703 30.963 18.226 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.509 30.299 19.461 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.782 30.760 17.186 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.429 30.502 20.501 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.398 29.455 19.619 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.492 29.265 18.575 -0.38 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.684 29.917 17.360 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.295 29.889 21.718 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.494 28.942 21.693 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.106 28.723 20.854 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.808 27.800 21.260 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.414 28.442 18.728 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.899 28.426 17.905 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.795 29.724 16.344 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.039 29.208 16.667 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.946 31.438 15.857 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.384 30.459 14.756 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.674 32.186 15.426 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.780 32.633 22.645 -0.12 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.230 32.098 23.236 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.256 33.584 25.046 -0.31 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.289 32.858 25.267 -0.25 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.638 31.655 24.460 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.733 30.121 24.424 -0.10 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.378 32.260 23.256 -0.44 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.145 33.891 26.995 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.771 33.729 27.716 -0.10 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.710 32.981 26.736 -0.29 +0.83 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.536 33.332 26.362 -0.33 -0.73 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 111 of 250 Run: 111 Seed: 2542759 842782133 [ Run 111 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.067 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.421 31.144 21.295 quatxyzw 0.395222 -0.117732 0.888124 -0.202914 center -0.031 -0.021 0.194 ntor 11 -64.7607 40.5257 180.0000 -38.9626 -140.9322 -24.6314 -158.4687 157.3376 6.0717 -161.5880 -26.5016 State: -11.421 31.144 21.295 0.404 -0.120 0.907 -156.585 -64.76 40.53 180.00 -38.96 -140.93 -24.63 -158.47 157.34 6.07 -161.59 -26.50 DOCKED: MODEL 111 DOCKED: USER Run = 111 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.45 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 21.74 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.74 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.49 kcal/mol DOCKED: USER Electrostatic Energy = -0.24 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.33 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.33 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.420699 31.144147 21.294620 DOCKED: USER NEWDPF quaternion0 0.395222 -0.117732 0.888124 -0.202914 DOCKED: USER NEWDPF axisangle0 0.403618 -0.120233 0.906993 -156.585170 DOCKED: USER NEWDPF quat0 0.403618 -0.120233 0.906993 -156.585170 DOCKED: USER NEWDPF dihe0 -64.76 40.53 180.00 -38.96 -140.93 -24.63 -158.47 157.34 6.07 -161.59 -26.50 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.384 31.501 21.392 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.243 31.920 23.456 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.889 32.290 23.637 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.160 32.136 24.497 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.716 31.136 21.213 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.973 32.074 22.595 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.640 31.344 22.238 -0.01 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.492 32.865 24.855 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.747 32.708 25.701 -0.35 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.416 33.073 25.880 -0.29 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.197 30.520 19.938 -0.18 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.427 31.283 20.320 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.579 31.955 19.111 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.664 31.749 18.078 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.711 32.905 18.878 -0.47 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.582 30.869 18.243 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.429 30.185 19.473 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.653 30.650 17.215 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.359 30.404 20.501 -0.35 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.348 29.304 19.638 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.432 29.099 18.606 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.583 29.771 17.396 -0.42 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.263 29.773 21.712 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.092 30.381 22.447 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.098 28.550 20.868 -0.30 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.881 27.341 20.872 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.382 28.241 18.765 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.609 27.572 19.433 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.685 29.562 16.391 -0.14 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.907 29.100 16.742 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.774 31.348 15.892 -0.58 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.129 30.378 14.754 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.507 32.142 15.537 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.651 32.411 22.711 +0.01 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.287 32.232 23.591 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.119 33.284 25.143 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.563 34.198 24.539 -0.51 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.606 31.763 24.352 -0.48 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.845 30.264 24.595 -0.35 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.179 32.177 22.988 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.030 33.634 27.063 -0.26 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.637 33.407 27.783 -0.25 -0.39 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.645 32.917 26.708 -0.30 +0.82 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.536 32.958 26.322 -0.37 -0.71 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 112 of 250 Run: 112 Seed: 1710037006 1893647572 [ Run 112 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.528 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.674 28.331 22.983 quatxyzw -0.946006 0.233858 -0.215294 0.063500 center -0.031 -0.021 0.194 ntor 11 125.9330 22.6112 -180.0000 -34.7871 -121.6840 -161.2198 162.8573 51.5476 9.9065 -2.9410 169.6278 State: -7.674 28.331 22.983 -0.948 0.234 -0.216 172.719 125.93 22.61 -180.00 -34.79 -121.68 -161.22 162.86 51.55 9.91 -2.94 169.63 DOCKED: MODEL 112 DOCKED: USER Run = 112 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.24 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 4.93 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.52 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.11 kcal/mol DOCKED: USER Electrostatic Energy = -0.41 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.01 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.01 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.674180 28.330631 22.982747 DOCKED: USER NEWDPF quaternion0 -0.946006 0.233858 -0.215294 0.063500 DOCKED: USER NEWDPF axisangle0 -0.947919 0.234331 -0.215729 172.718576 DOCKED: USER NEWDPF quat0 -0.947919 0.234331 -0.215729 172.718576 DOCKED: USER NEWDPF dihe0 125.93 22.61 -180.00 -34.79 -121.68 -161.22 162.86 51.55 9.91 -2.94 169.63 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -7.392 28.071 23.941 -0.22 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.347 26.592 25.173 -0.33 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -5.039 27.483 24.118 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.314 25.859 25.779 -0.43 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.697 27.195 24.979 -0.26 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -6.072 28.215 23.514 -0.23 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.681 26.459 25.592 -0.35 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.705 27.615 23.700 -0.30 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -2.994 26.003 25.350 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.689 26.879 24.313 -0.00 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -9.099 27.013 25.467 -0.35 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -8.454 28.836 23.308 -0.23 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -8.975 28.416 22.088 -0.33 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.995 29.146 21.477 -0.37 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.470 27.188 21.400 -0.41 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -10.507 30.307 22.079 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.975 30.733 23.320 -0.06 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -11.531 31.054 21.477 -0.37 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -8.950 29.986 23.921 -0.15 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -10.487 31.894 23.922 -0.20 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -11.507 32.624 23.311 -0.27 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -12.029 32.205 22.091 -0.29 -0.13 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.398 30.348 25.120 -0.10 +0.46 -0.359 OA DOCKED: ATOM 24 H UNK 0 -8.064 31.258 25.129 +0.13 -0.27 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.009 32.420 25.202 -0.26 -0.30 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.401 33.483 25.297 -0.70 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.003 33.754 23.896 -0.20 +0.47 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.326 34.143 24.475 +0.16 -0.28 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -13.023 32.926 21.499 -0.11 +0.40 -0.357 OA DOCKED: ATOM 30 H UNK 0 -13.346 33.602 22.116 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -12.125 30.644 20.162 -0.14 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -11.696 31.575 19.017 -0.53 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -13.658 30.547 20.221 -0.29 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -5.836 29.092 22.489 -0.13 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -5.410 28.679 21.723 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -3.279 28.508 22.621 +0.05 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -3.533 28.289 21.439 -0.23 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -4.590 24.904 26.902 -0.50 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -3.825 25.275 28.182 -0.27 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -4.293 23.447 26.511 -0.50 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.392 27.009 23.907 +0.02 +0.66 -0.357 OA DOCKED: ATOM 42 H UNK 0 -0.774 26.646 24.558 -0.24 -0.58 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -1.994 25.289 25.945 -0.23 +0.90 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.289 25.905 26.206 -0.24 -0.86 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 113 of 250 Run: 113 Seed: 1711299359 1741978722 [ Run 113 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.357 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.405 31.608 21.256 quatxyzw -0.067253 0.395455 -0.144412 -0.904565 center -0.031 -0.021 0.194 ntor 11 -109.0511 -159.5985 -26.6867 164.4312 -112.3858 -167.8609 -178.3498 -23.9223 -176.5845 -0.7819 -6.4590 State: -11.405 31.608 21.256 -0.158 0.928 -0.339 -50.471 -109.05 -159.60 -26.69 164.43 -112.39 -167.86 -178.35 -23.92 -176.58 -0.78 -6.46 DOCKED: MODEL 113 DOCKED: USER Run = 113 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.87 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 313.21 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.15 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.00 kcal/mol DOCKED: USER Electrostatic Energy = -0.16 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.20 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.20 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.404801 31.608394 21.255608 DOCKED: USER NEWDPF quaternion0 -0.067253 0.395455 -0.144412 -0.904565 DOCKED: USER NEWDPF axisangle0 -0.157745 0.927566 -0.338728 -50.470543 DOCKED: USER NEWDPF quat0 -0.157745 0.927566 -0.338728 -50.470543 DOCKED: USER NEWDPF dihe0 -109.05 -159.60 -26.69 164.43 -112.39 -167.86 -178.35 -23.92 -176.58 -0.78 -6.46 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.409 31.476 20.232 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.541 30.951 18.201 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.479 30.237 19.421 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.600 30.677 17.195 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.471 32.178 19.031 -0.52 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.420 30.512 20.426 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.544 31.918 18.022 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.476 29.271 19.600 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.610 29.713 17.391 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.548 29.010 18.591 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.516 33.219 18.784 +0.48 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.379 31.751 21.279 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.626 31.134 21.244 -0.32 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.561 31.395 22.246 -0.09 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.004 30.187 20.150 +0.10 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.259 32.276 23.298 -0.30 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.990 32.902 23.332 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.188 32.549 24.314 -0.32 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.062 32.628 22.316 -0.24 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.689 33.783 24.384 -0.36 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.624 34.043 25.386 -0.36 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.871 33.427 25.352 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.819 33.203 22.296 -0.10 +0.40 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.232 32.868 22.990 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.408 34.481 24.512 -0.35 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.360 33.901 24.787 -0.51 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.331 34.901 26.407 -0.29 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.098 34.974 26.999 +0.20 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.780 33.689 26.334 -0.26 +0.87 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.527 33.074 26.259 -0.34 -0.71 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.547 31.913 24.320 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.473 30.391 24.522 -0.34 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.348 32.241 23.050 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.410 29.855 21.627 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.635 30.063 22.170 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.324 28.478 20.822 -0.32 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.813 28.926 21.845 -0.18 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.626 31.405 15.884 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.856 30.455 14.697 -0.56 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.355 32.239 15.658 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.575 28.069 18.764 -0.25 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.977 28.025 18.003 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.701 29.450 16.408 -0.09 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.904 29.072 16.818 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 114 of 250 Run: 114 Seed: 507285668 2048283002 [ Run 114 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.986 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.441 31.179 21.275 quatxyzw -0.407307 0.113253 -0.884090 0.199148 center -0.031 -0.021 0.194 ntor 11 117.2560 -15.2717 -23.0118 -25.9494 -88.6769 -149.3715 -175.9340 -22.5047 173.7229 -167.7224 -28.4531 State: -11.441 31.179 21.275 -0.416 0.116 -0.902 157.026 117.26 -15.27 -23.01 -25.95 -88.68 -149.37 -175.93 -22.50 173.72 -167.72 -28.45 DOCKED: MODEL 114 DOCKED: USER Run = 114 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.27 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 160.20 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.55 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.59 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.43 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.43 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.441085 31.179093 21.274981 DOCKED: USER NEWDPF quaternion0 -0.407307 0.113253 -0.884090 0.199148 DOCKED: USER NEWDPF axisangle0 -0.415632 0.115568 -0.902161 157.025734 DOCKED: USER NEWDPF quat0 -0.415632 0.115568 -0.902161 157.025734 DOCKED: USER NEWDPF dihe0 117.26 -15.27 -23.01 -25.95 -88.68 -149.37 -175.93 -22.50 173.72 -167.72 -28.45 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.406 31.524 21.397 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.216 31.921 23.509 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.862 32.307 23.655 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.108 32.126 24.573 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.738 31.145 21.252 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.971 32.101 22.590 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.637 31.342 22.300 -0.03 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.441 32.885 24.863 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.671 32.702 25.766 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.340 33.082 25.911 -0.28 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.244 30.524 19.989 -0.12 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.474 31.319 20.301 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.688 31.958 19.083 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.796 31.764 18.028 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.860 32.861 18.866 -0.48 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.679 30.927 18.177 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.463 30.276 19.416 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.773 30.719 17.125 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.369 30.484 20.467 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.345 29.439 19.565 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.454 29.245 18.509 -0.38 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.667 29.884 17.291 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.213 29.883 21.688 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.265 28.917 21.648 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.031 28.722 20.802 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.650 27.725 21.167 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.368 28.429 18.654 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.840 28.445 17.839 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.792 29.687 16.264 -0.21 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.085 29.086 16.550 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.960 31.384 15.793 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.055 32.913 15.915 -0.41 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -10.181 30.835 15.037 -0.51 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.650 32.453 22.673 +0.02 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.084 31.739 23.001 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.066 33.319 25.117 -0.30 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.107 32.551 25.067 -0.23 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.553 31.736 24.465 -0.49 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.752 30.215 24.562 -0.25 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.206 32.276 23.183 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.931 33.646 27.085 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.636 33.647 27.749 -0.15 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.545 32.900 26.796 -0.31 +0.80 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.038 32.960 27.623 -0.28 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 115 of 250 Run: 115 Seed: 253885006 45700599 [ Run 115 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.039 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.046 27.853 20.563 quatxyzw 0.846668 -0.193694 0.493783 -0.042594 center -0.031 -0.021 0.194 ntor 11 -116.1308 -161.9878 -28.4821 -9.6445 -125.7842 -175.4010 -137.7268 -3.0225 19.5162 -180.0000 147.0414 State: -6.046 27.853 20.563 0.847 -0.194 0.494 -175.118 -116.13 -161.99 -28.48 -9.64 -125.78 -175.40 -137.73 -3.02 19.52 -180.00 147.04 DOCKED: MODEL 115 DOCKED: USER Run = 115 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.05 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 43.11 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.33 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.99 kcal/mol DOCKED: USER Electrostatic Energy = -0.34 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.71 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.71 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.045526 27.853034 20.563346 DOCKED: USER NEWDPF quaternion0 0.846668 -0.193694 0.493783 -0.042594 DOCKED: USER NEWDPF axisangle0 0.847437 -0.193870 0.494232 -175.117647 DOCKED: USER NEWDPF quat0 0.847437 -0.193870 0.494232 -175.117647 DOCKED: USER NEWDPF dihe0 -116.13 -161.99 -28.48 -9.64 -125.78 -175.40 -137.73 -3.02 19.52 -180.00 147.04 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.331 27.716 21.545 -0.31 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.257 26.582 23.880 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.450 27.398 23.053 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.707 26.023 25.044 -0.38 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.128 26.914 22.359 -0.26 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -5.002 27.957 21.890 -0.31 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.595 26.350 23.519 -0.31 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.112 27.629 23.415 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.376 26.263 25.387 -0.35 -0.19 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.580 27.066 24.575 -0.28 -0.20 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.558 26.632 22.024 -0.42 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.893 28.302 20.339 -0.38 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.299 28.048 19.107 -0.45 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.834 28.608 17.946 -0.46 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -5.087 27.181 18.983 -0.51 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.972 29.429 18.004 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.575 29.687 19.259 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.522 30.001 16.847 -0.45 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -8.023 29.115 20.416 -0.29 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.712 30.508 19.317 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.247 31.068 18.156 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.654 30.815 16.923 -0.36 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.563 29.328 21.656 -0.12 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.461 28.977 21.748 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.410 30.837 20.561 -0.25 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -11.094 30.021 21.175 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.352 31.869 18.213 -0.30 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.556 32.203 17.324 +0.24 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -10.182 31.368 15.793 -0.23 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.786 32.088 16.036 +0.27 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.918 29.759 15.495 -0.56 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.004 30.913 15.054 -0.47 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.985 29.488 14.422 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.270 28.754 21.051 -0.17 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.445 28.341 20.755 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.194 28.457 22.631 -0.07 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.547 28.016 21.684 -0.42 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.523 25.153 25.953 -0.51 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -6.010 23.876 25.252 -0.44 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.714 25.909 26.565 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.280 27.293 24.927 -0.10 +0.87 -0.357 OA DOCKED: ATOM 42 H UNK 0 -0.843 26.483 25.229 -0.26 -0.82 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.847 25.718 26.521 -0.30 +0.74 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.905 25.955 26.568 -0.21 -0.61 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 116 of 250 Run: 116 Seed: 65769294 310799302 [ Run 116 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.937 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -8.756 29.835 25.467 quatxyzw -0.451994 0.115364 0.335059 0.818614 center -0.031 -0.021 0.194 ntor 11 57.9439 137.9304 176.3787 -129.7403 -121.0347 -170.5570 -180.0000 1.7327 1.7263 3.4059 -153.5411 State: -8.756 29.835 25.467 -0.787 0.201 0.583 70.107 57.94 137.93 176.38 -129.74 -121.03 -170.56 -180.00 1.73 1.73 3.41 -153.54 DOCKED: MODEL 116 DOCKED: USER Run = 116 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.77 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 371.09 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.05 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.84 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.88 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.88 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -8.756256 29.835465 25.466655 DOCKED: USER NEWDPF quaternion0 -0.451994 0.115364 0.335059 0.818614 DOCKED: USER NEWDPF axisangle0 -0.786973 0.200861 0.583376 70.107491 DOCKED: USER NEWDPF quat0 -0.786973 0.200861 0.583376 70.107491 DOCKED: USER NEWDPF dihe0 57.94 137.93 176.38 -129.74 -121.03 -170.56 -180.00 1.73 1.73 3.41 -153.54 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -7.800 29.850 25.081 -0.26 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.546 28.173 25.060 -0.33 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -6.833 27.630 24.839 -0.25 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.429 27.322 25.046 -0.35 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.532 30.385 25.298 -0.37 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.949 28.482 24.852 -0.19 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -5.412 29.553 25.288 -0.35 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -6.966 26.251 24.611 -0.28 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -4.580 25.954 24.819 -0.31 -0.16 +0.108 A DOCKED: ATOM 10 C UNK 0 -5.846 25.419 24.601 -0.33 -0.16 +0.114 A DOCKED: ATOM 11 C UNK 0 -6.329 31.846 25.546 -0.49 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -8.962 30.722 25.091 -0.25 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -9.309 31.397 26.257 -0.35 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.424 32.235 26.272 -0.38 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.515 31.249 27.516 -0.32 -0.05 +0.031 C DOCKED: ATOM 16 C UNK 0 -11.206 32.410 25.119 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -10.851 31.724 23.933 -0.25 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -12.331 33.250 25.117 -0.37 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -9.727 30.884 23.936 -0.12 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -11.633 31.899 22.779 -0.28 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -12.748 32.737 22.794 -0.26 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -13.096 33.412 23.961 -0.29 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -9.334 30.195 22.820 -0.03 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.291 29.237 22.958 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.354 31.236 21.504 -0.27 -0.28 +0.236 C DOCKED: ATOM 26 O UNK 0 -11.336 31.838 20.433 -0.28 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.509 32.906 21.673 -0.00 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.379 32.149 21.077 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -14.189 34.229 23.967 +0.08 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -13.903 35.155 23.941 -0.26 -0.39 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -12.748 33.996 26.349 -0.55 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -14.126 33.547 26.862 -0.41 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -12.732 35.519 26.139 -0.65 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -9.219 28.015 24.645 -0.07 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.487 27.339 25.285 +0.14 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.251 25.590 24.371 +0.06 -0.24 +0.236 C DOCKED: ATOM 37 O UNK 0 -9.020 25.284 25.279 -0.84 +0.28 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -3.043 27.850 25.274 -0.48 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -2.157 27.710 24.026 -0.46 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -2.363 27.192 26.484 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -5.976 24.078 24.378 -0.31 +0.51 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.122 23.623 24.417 -0.37 -0.40 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -3.490 25.133 24.805 -0.10 +0.61 -0.357 OA DOCKED: ATOM 44 H UNK 0 -3.787 24.229 24.605 -0.25 -0.41 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 117 of 250 Run: 117 Seed: 1070994175 1872546860 [ Run 117 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.144 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.493 31.435 21.396 quatxyzw 0.090811 -0.388006 0.124041 0.908745 center -0.031 -0.021 0.194 ntor 11 -96.5251 -153.3875 -9.0557 90.1418 -69.1041 33.6596 40.0955 5.3620 -157.2910 8.9637 -26.7730 State: -11.493 31.435 21.396 0.218 -0.930 0.297 49.335 -96.53 -153.39 -9.06 90.14 -69.10 33.66 40.10 5.36 -157.29 8.96 -26.77 DOCKED: MODEL 117 DOCKED: USER Run = 117 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.09 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 40.13 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.37 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.18 kcal/mol DOCKED: USER Electrostatic Energy = -0.19 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.77 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.77 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.493294 31.435030 21.395983 DOCKED: USER NEWDPF quaternion0 0.090811 -0.388006 0.124041 0.908745 DOCKED: USER NEWDPF axisangle0 0.217588 -0.929689 0.297211 49.334888 DOCKED: USER NEWDPF quat0 0.217588 -0.929689 0.297211 49.334888 DOCKED: USER NEWDPF dihe0 -96.53 -153.39 -9.06 90.14 -69.10 33.66 40.10 5.36 -157.29 8.96 -26.77 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.481 31.274 20.377 -0.41 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.570 30.801 18.373 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.477 30.127 19.614 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.607 30.554 17.382 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.574 31.938 19.156 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.440 30.375 20.604 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.625 31.704 18.160 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.421 29.225 19.826 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.565 29.655 17.611 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.472 28.991 18.830 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.676 32.910 18.873 -0.47 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.474 31.521 21.409 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.806 31.188 21.181 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.763 31.423 22.169 +0.07 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.252 30.575 19.892 -0.20 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.399 31.995 23.399 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.044 32.335 23.629 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.349 32.240 24.403 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.095 32.091 22.625 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.680 32.907 24.859 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.637 33.143 25.847 -0.31 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.969 32.809 25.619 -0.37 -0.21 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.770 32.396 22.790 -0.11 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.277 31.713 23.267 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.309 33.294 25.198 -0.29 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.392 32.481 25.284 -0.21 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.283 33.701 27.041 -0.26 +0.60 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.992 33.554 27.690 -0.21 -0.39 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.899 33.045 26.590 -0.29 +0.88 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.538 33.704 26.274 -0.28 -0.74 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.797 31.900 24.205 -0.43 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -17.101 30.433 24.547 -0.51 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.280 32.224 22.782 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.402 29.753 21.823 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.180 30.352 22.551 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.234 28.477 21.070 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.165 27.251 21.104 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.665 31.243 16.050 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.067 30.284 14.918 -0.60 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.343 31.948 15.704 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.448 28.112 19.036 -0.23 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.746 27.314 19.497 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.634 29.418 16.642 -0.12 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.045 28.708 16.947 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 118 of 250 Run: 118 Seed: 517441139 1345030671 [ Run 118 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.283 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.750 30.442 22.901 quatxyzw -0.299467 -0.403638 0.863372 -0.044548 center -0.031 -0.021 0.194 ntor 11 121.4737 -6.4893 -22.0646 -50.3035 115.6979 -19.6967 -180.0000 20.5868 179.8211 0.1334 22.8851 State: -11.750 30.442 22.901 -0.300 -0.404 0.864 -174.893 121.47 -6.49 -22.06 -50.30 115.70 -19.70 -180.00 20.59 179.82 0.13 22.89 DOCKED: MODEL 118 DOCKED: USER Run = 118 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.51 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 3.14 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.79 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.88 kcal/mol DOCKED: USER Electrostatic Energy = +0.10 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.49 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.49 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.750267 30.441746 22.901341 DOCKED: USER NEWDPF quaternion0 -0.299467 -0.403638 0.863372 -0.044548 DOCKED: USER NEWDPF axisangle0 -0.299765 -0.404039 0.864230 -174.893492 DOCKED: USER NEWDPF quat0 -0.299765 -0.404039 0.864230 -174.893492 DOCKED: USER NEWDPF dihe0 121.47 -6.49 -22.06 -50.30 115.70 -19.70 -180.00 20.59 179.82 0.13 22.89 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.959 31.072 22.111 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.168 31.718 20.500 -0.41 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.327 31.588 21.900 -0.27 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.280 32.041 19.708 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.801 31.200 20.734 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.213 31.265 22.691 -0.24 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.898 31.521 19.933 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.597 31.784 22.467 -0.12 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.535 32.232 20.289 -0.32 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.693 32.105 21.665 +0.01 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.473 31.002 20.074 -0.44 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.812 30.739 22.940 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.318 31.676 23.843 -0.18 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.217 31.361 24.641 -0.22 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.937 33.030 23.989 -0.41 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.598 30.105 24.546 -0.22 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.101 29.153 23.627 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.489 29.773 25.341 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.210 29.486 22.833 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.482 27.897 23.533 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.381 27.582 24.330 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.886 28.518 25.234 -0.23 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.742 28.608 21.927 -0.17 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.107 28.322 21.254 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.923 26.843 22.616 -0.27 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.579 26.801 21.437 -0.27 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.778 26.361 24.236 -0.12 +0.45 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.071 26.297 24.900 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.808 28.204 26.008 -0.07 +0.56 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.752 27.240 26.111 +0.01 -0.35 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.917 30.747 26.327 -0.46 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.927 31.126 27.422 -0.42 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.376 32.014 25.644 -0.54 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.305 31.125 24.050 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.541 31.948 24.503 +0.14 -0.32 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.869 31.674 23.901 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.461 32.495 24.719 -0.26 +0.52 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.162 32.192 18.220 -0.62 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.506 33.615 17.752 -0.50 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -16.016 31.164 17.462 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.927 32.298 22.217 -0.42 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.595 32.496 21.544 +0.22 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.612 32.549 19.513 -0.43 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.290 32.957 20.078 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 119 of 250 Run: 119 Seed: 1555187305 1340848805 [ Run 119 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.866 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.499 31.688 21.340 quatxyzw -0.136788 0.408148 -0.092913 -0.897815 center -0.031 -0.021 0.194 ntor 11 -113.3947 -156.9479 -34.4777 166.0990 -61.3317 36.4005 26.2433 -3.2866 180.0000 10.6841 -22.8714 State: -11.499 31.688 21.340 -0.311 0.927 -0.211 -52.255 -113.39 -156.95 -34.48 166.10 -61.33 36.40 26.24 -3.29 180.00 10.68 -22.87 DOCKED: MODEL 119 DOCKED: USER Run = 119 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.44 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 120.30 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.72 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.57 kcal/mol DOCKED: USER Electrostatic Energy = -0.15 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.14 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.14 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.498694 31.687636 21.340256 DOCKED: USER NEWDPF quaternion0 -0.136788 0.408148 -0.092913 -0.897815 DOCKED: USER NEWDPF axisangle0 -0.310618 0.926823 -0.210988 -52.255367 DOCKED: USER NEWDPF quat0 -0.310618 0.926823 -0.210988 -52.255367 DOCKED: USER NEWDPF dihe0 -113.39 -156.95 -34.48 166.10 -61.33 36.40 26.24 -3.29 180.00 10.68 -22.87 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.534 31.469 20.333 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.711 31.040 18.238 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.485 30.451 19.504 -0.40 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.791 30.817 17.201 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.757 32.049 19.087 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.406 30.675 20.540 -0.31 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.852 31.837 18.046 -0.49 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.344 29.655 19.696 -0.35 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.663 30.024 17.411 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.440 29.443 18.656 -0.34 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.954 32.906 18.823 -0.46 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.481 31.692 21.412 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.765 31.164 21.324 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.679 31.376 22.357 -0.03 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.207 30.365 20.139 +0.03 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.317 32.119 23.493 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.010 32.655 23.582 -0.30 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.224 32.342 24.541 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.104 32.432 22.533 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.649 33.397 24.718 -0.32 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.562 33.609 25.751 -0.34 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.847 33.082 25.664 -0.38 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.827 32.924 22.562 -0.18 +0.41 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.280 32.527 23.256 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.326 33.994 24.907 -0.34 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.309 33.321 25.061 -0.35 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.211 34.333 26.854 -0.28 +0.58 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.999 34.497 27.399 +0.17 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.734 33.296 26.677 -0.27 +0.85 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.508 32.722 26.559 -0.36 -0.67 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.621 31.797 24.493 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.643 30.261 24.447 -0.22 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.429 32.374 23.320 -0.22 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.241 30.131 21.786 -0.19 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.148 30.797 22.484 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.018 29.000 20.964 -0.21 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.793 27.795 21.051 -0.25 +0.32 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.988 31.419 15.841 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.412 30.372 14.799 -0.61 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.741 32.175 15.355 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.331 28.667 18.842 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.471 28.000 19.530 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.774 29.809 16.398 -0.24 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.034 29.281 16.743 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 120 of 250 Run: 120 Seed: 1646624727 1251597948 [ Run 120 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.485 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.225 27.819 21.306 quatxyzw -0.505299 -0.255725 0.808808 -0.158455 center -0.031 -0.021 0.194 ntor 11 -130.2284 180.0000 -55.2250 -30.2002 -124.2599 -166.5596 -176.8337 37.0819 180.0000 178.9645 147.5392 State: -7.225 27.819 21.306 -0.512 -0.259 0.819 -161.766 -130.23 180.00 -55.22 -30.20 -124.26 -166.56 -176.83 37.08 180.00 178.96 147.54 DOCKED: MODEL 120 DOCKED: USER Run = 120 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.38 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 132.26 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.67 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.28 kcal/mol DOCKED: USER Electrostatic Energy = -0.39 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.82 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.82 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.224886 27.819152 21.306332 DOCKED: USER NEWDPF quaternion0 -0.505299 -0.255725 0.808808 -0.158455 DOCKED: USER NEWDPF axisangle0 -0.511764 -0.258997 0.819157 -161.765554 DOCKED: USER NEWDPF quat0 -0.511764 -0.258997 0.819157 -161.765554 DOCKED: USER NEWDPF dihe0 -130.23 180.00 -55.22 -30.20 -124.26 -166.56 -176.83 37.08 180.00 178.96 147.54 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.928 28.289 20.437 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.142 29.422 18.171 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.667 29.681 19.460 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.759 29.996 17.049 -0.41 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.410 28.034 19.169 -0.45 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.048 29.107 20.581 -0.28 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -7.012 28.596 18.044 -0.48 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.796 30.506 19.587 -0.36 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.881 30.813 17.195 -0.29 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.398 31.068 18.461 -0.37 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.210 27.163 18.972 -0.49 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.294 27.701 21.606 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.037 26.891 22.460 -0.26 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.433 26.325 23.583 -0.31 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.483 26.604 22.210 -0.42 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.078 26.561 23.866 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.324 27.385 22.996 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.456 26.000 24.992 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.947 27.947 21.871 -0.31 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -2.969 27.622 23.279 -0.25 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.366 27.056 24.402 -0.15 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.108 26.245 25.258 -0.35 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.270 28.751 20.993 -0.17 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.428 28.372 20.700 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.102 28.457 22.446 +0.09 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.447 28.007 21.509 -0.51 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.049 27.287 24.678 +0.01 +0.85 -0.357 OA DOCKED: ATOM 28 H UNK 0 -0.907 27.248 25.639 -0.31 -0.75 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.511 25.698 26.355 -0.29 +0.79 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.564 25.910 26.349 -0.24 -0.75 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.213 25.123 25.945 -0.52 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.735 23.846 25.267 -0.56 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.369 25.870 26.629 -0.43 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.510 29.320 21.852 -0.10 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.444 29.087 21.963 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.416 30.836 20.871 -0.20 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.131 30.048 21.486 -0.25 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.239 29.753 15.663 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.281 28.266 15.280 -0.54 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.819 30.311 15.470 -0.43 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.495 31.872 18.585 -0.30 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.847 32.136 17.722 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.475 31.369 16.099 +0.18 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.776 32.264 16.332 +0.23 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 121 of 250 Run: 121 Seed: 656844306 1709406043 [ Run 121 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.221 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -5.707 27.860 21.086 quatxyzw 0.840067 -0.131128 0.523572 0.054452 center -0.031 -0.021 0.194 ntor 11 -124.6378 -166.8837 -19.0761 -21.7352 -128.5378 179.2763 175.6856 -19.6800 0.3871 8.2690 156.4634 State: -5.707 27.860 21.086 0.841 -0.131 0.524 173.757 -124.64 -166.88 -19.08 -21.74 -128.54 179.28 175.69 -19.68 0.39 8.27 156.46 DOCKED: MODEL 121 DOCKED: USER Run = 121 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.42 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 123.59 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.71 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.42 kcal/mol DOCKED: USER Electrostatic Energy = -0.28 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.52 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.52 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -5.706760 27.859833 21.085962 DOCKED: USER NEWDPF quaternion0 0.840067 -0.131128 0.523572 0.054452 DOCKED: USER NEWDPF axisangle0 0.841315 -0.131323 0.524350 173.757130 DOCKED: USER NEWDPF quat0 0.841315 -0.131323 0.524350 173.757130 DOCKED: USER NEWDPF dihe0 -124.64 -166.88 -19.08 -21.74 -128.54 179.28 175.69 -19.68 0.39 8.27 156.46 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.036 27.573 22.021 -0.31 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -4.942 26.447 24.351 -0.33 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.255 27.483 23.675 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.382 25.894 25.513 -0.41 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.713 26.554 22.685 -0.28 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -4.815 28.035 22.513 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.170 25.994 23.842 -0.34 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.026 27.936 24.183 -0.35 -0.11 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.160 26.356 26.003 -0.38 -0.21 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.483 27.376 25.340 -0.38 -0.23 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.025 26.031 22.191 -0.25 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.607 28.153 20.817 -0.35 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -5.970 27.972 19.593 -0.42 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.515 28.528 18.435 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -4.701 27.190 19.477 -0.48 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.706 29.271 18.486 -0.47 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.352 29.454 19.732 -0.39 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.266 29.837 17.331 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.791 28.889 20.887 -0.23 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.543 30.197 19.783 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.087 30.752 18.625 -0.30 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.451 30.572 17.400 -0.36 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.371 29.031 22.119 -0.15 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.294 28.738 22.143 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.289 30.446 21.018 -0.27 -0.28 +0.236 C DOCKED: ATOM 26 O UNK 0 -11.001 29.595 21.547 -0.24 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.244 31.477 18.676 -0.28 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.529 31.695 17.773 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -9.989 31.120 16.273 -0.26 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.770 31.646 16.509 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.617 29.672 15.988 -0.54 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.177 31.017 15.388 -0.54 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.517 28.918 14.996 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.197 29.039 21.816 -0.02 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.271 28.845 21.607 +0.14 -0.27 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.236 29.001 23.562 +0.07 -0.36 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.372 28.780 22.717 -0.10 +0.40 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.074 24.796 26.265 -0.56 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.630 25.277 27.615 -0.02 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -4.166 23.573 26.472 -0.51 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.290 27.817 25.835 -0.21 +0.92 -0.357 OA DOCKED: ATOM 42 H UNK 0 -1.059 27.375 26.665 -0.22 -0.74 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.623 25.816 27.136 -0.32 +0.76 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.672 26.017 27.152 -0.23 -0.66 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 122 of 250 Run: 122 Seed: 1333478741 887901582 [ Run 122 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.362 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.477 31.250 21.335 quatxyzw -0.401660 0.097494 -0.889557 0.194556 center -0.031 -0.021 0.194 ntor 11 -59.6653 31.9924 -164.7726 -40.6367 -94.2518 -151.9827 -159.5765 147.3874 8.8739 -167.7758 -26.1835 State: -11.477 31.250 21.335 -0.409 0.099 -0.907 157.562 -59.67 31.99 -164.77 -40.64 -94.25 -151.98 -159.58 147.39 8.87 -167.78 -26.18 DOCKED: MODEL 122 DOCKED: USER Run = 122 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.09 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 39.88 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.38 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.14 kcal/mol DOCKED: USER Electrostatic Energy = -0.24 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.99 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.99 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.476651 31.250194 21.334538 DOCKED: USER NEWDPF quaternion0 -0.401660 0.097494 -0.889557 0.194556 DOCKED: USER NEWDPF axisangle0 -0.409485 0.099393 -0.906887 157.562408 DOCKED: USER NEWDPF quat0 -0.409485 0.099393 -0.906887 157.562408 DOCKED: USER NEWDPF dihe0 -59.67 31.99 -164.77 -40.64 -94.25 -151.98 -159.58 147.39 8.87 -167.78 -26.18 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.450 31.577 21.438 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.288 31.992 23.522 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.944 32.411 23.670 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.195 32.206 24.572 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.772 31.165 21.292 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.039 32.196 22.619 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.685 31.371 22.327 -0.01 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.547 33.032 24.865 -0.30 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.782 32.824 25.753 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.461 33.237 25.899 -0.30 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.252 30.498 20.042 -0.07 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.503 31.362 20.357 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.694 32.001 19.135 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.788 31.797 18.093 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.856 32.913 18.898 -0.46 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.680 30.952 18.261 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.487 30.302 19.504 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.760 30.735 17.223 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.408 30.519 20.541 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.379 29.457 19.672 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.473 29.253 18.630 -0.38 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.663 29.892 17.407 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.274 29.920 21.765 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.188 30.553 22.493 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.089 28.739 20.914 -0.27 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.987 27.516 20.966 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.397 28.429 18.792 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.666 27.638 19.289 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.774 29.685 16.393 -0.22 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.967 29.278 16.747 +0.16 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.922 31.398 15.887 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.333 30.402 14.791 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.658 32.163 15.461 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.727 32.579 22.704 -0.07 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.163 31.920 23.135 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.184 33.503 25.119 -0.31 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.215 32.748 25.145 -0.24 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.629 31.782 24.462 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.796 30.260 24.598 -0.32 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.282 32.273 23.160 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.075 33.843 27.061 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.672 33.630 27.793 -0.17 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.669 33.031 26.769 -0.29 +0.82 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.548 33.191 26.383 -0.36 -0.73 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 123 of 250 Run: 123 Seed: 200025051 1903494288 [ Run 123 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.428 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.450 31.198 21.260 quatxyzw -0.409566 0.115008 -0.883345 0.196800 center -0.031 -0.021 0.194 ntor 11 -71.4320 36.3717 -157.0499 -31.3627 -95.1544 -155.0805 -167.5942 -20.7322 13.9113 -167.9102 -27.8172 State: -11.450 31.198 21.260 -0.418 0.117 -0.901 157.300 -71.43 36.37 -157.05 -31.36 -95.15 -155.08 -167.59 -20.73 13.91 -167.91 -27.82 DOCKED: MODEL 123 DOCKED: USER Run = 123 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.69 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 78.92 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.97 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.01 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.46 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.46 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.449975 31.198329 21.260082 DOCKED: USER NEWDPF quaternion0 -0.409566 0.115008 -0.883345 0.196800 DOCKED: USER NEWDPF axisangle0 -0.417736 0.117303 -0.900965 157.300196 DOCKED: USER NEWDPF quat0 -0.417736 0.117303 -0.900965 157.300196 DOCKED: USER NEWDPF dihe0 -71.43 36.37 -157.05 -31.36 -95.15 -155.08 -167.59 -20.73 13.91 -167.91 -27.82 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.415 31.540 21.388 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.219 31.919 23.508 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.866 32.307 23.652 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.109 32.114 24.576 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.747 31.158 21.245 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.978 32.111 22.583 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.643 31.345 22.297 -0.02 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.443 32.880 24.862 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.670 32.684 25.771 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.339 33.067 25.914 -0.27 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.255 30.543 19.980 -0.13 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.487 31.344 20.287 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.699 32.000 19.078 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.811 31.815 18.019 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.867 32.913 18.875 -0.47 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.697 30.970 18.155 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.483 30.302 19.384 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.795 30.772 17.098 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.386 30.500 20.440 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.369 29.457 19.521 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.481 29.272 18.461 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.693 29.928 17.252 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.231 29.883 21.652 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.955 30.488 22.357 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.057 28.722 20.747 -0.29 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.874 27.507 20.765 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.400 28.448 18.593 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.684 27.599 18.971 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.821 29.740 16.220 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.072 29.201 16.522 +0.18 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.980 31.454 15.776 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.526 30.500 14.702 -0.62 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.689 32.125 15.282 -0.58 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.658 32.466 22.663 +0.02 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.104 31.788 23.078 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.068 33.316 25.114 -0.30 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.121 32.535 25.157 -0.23 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.552 31.721 24.471 -0.49 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.747 30.198 24.554 -0.23 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.213 32.270 23.196 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.928 33.626 27.090 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.582 33.505 27.794 -0.22 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.540 32.873 26.805 -0.30 +0.80 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.029 32.959 27.628 -0.28 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 124 of 250 Run: 124 Seed: 716287413 401956241 [ Run 124 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.136 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.425 31.177 21.287 quatxyzw -0.398979 0.109293 -0.889653 0.193361 center -0.031 -0.021 0.194 ntor 11 -70.5687 130.1312 114.5150 -32.6917 -87.1081 -150.2217 -159.3032 151.9312 16.8828 -170.9082 -25.8596 State: -11.425 31.177 21.287 -0.407 0.111 -0.907 157.702 -70.57 130.13 114.52 -32.69 -87.11 -150.22 -159.30 151.93 16.88 -170.91 -25.86 DOCKED: MODEL 124 DOCKED: USER Run = 124 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.91 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 54.31 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.19 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.98 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.94 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.94 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.424656 31.177318 21.287319 DOCKED: USER NEWDPF quaternion0 -0.398979 0.109293 -0.889653 0.193361 DOCKED: USER NEWDPF axisangle0 -0.406653 0.111395 -0.906766 157.701973 DOCKED: USER NEWDPF quat0 -0.406653 0.111395 -0.906766 157.701973 DOCKED: USER NEWDPF dihe0 -70.57 130.13 114.52 -32.69 -87.11 -150.22 -159.30 151.93 16.88 -170.91 -25.86 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.396 31.510 21.389 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.251 31.896 23.463 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.906 32.301 23.632 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.166 32.095 24.508 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.720 31.111 21.221 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.992 32.101 22.586 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.642 31.302 22.251 +0.03 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.516 32.894 24.844 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.761 32.685 25.706 -0.35 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.438 33.085 25.873 -0.30 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.193 30.475 19.953 -0.15 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.441 31.310 20.312 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.611 31.981 19.104 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.697 31.791 18.067 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.759 32.912 18.878 -0.46 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.600 30.929 18.225 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.429 30.247 19.454 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.672 30.726 17.192 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.358 30.449 20.487 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.332 29.384 19.612 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.418 29.195 18.575 -0.38 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.587 29.865 17.367 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.244 29.818 21.697 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.992 30.416 22.417 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.064 28.633 20.840 -0.29 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -6.932 28.485 21.294 -0.21 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.353 28.354 18.728 -0.23 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.988 28.454 19.624 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.690 29.673 16.357 -0.20 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.948 29.138 16.680 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.812 31.424 15.871 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.411 30.508 14.792 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.480 32.017 15.384 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.678 32.472 22.691 -0.02 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.105 31.760 23.012 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.152 33.348 25.120 -0.30 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.184 32.591 25.110 -0.23 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.603 31.685 24.376 -0.49 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.775 30.158 24.401 -0.16 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.261 32.272 23.117 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.059 33.663 27.051 -0.26 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.662 33.436 27.773 -0.24 -0.39 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.656 32.878 26.717 -0.30 +0.82 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.542 32.980 26.330 -0.37 -0.71 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 125 of 250 Run: 125 Seed: 328530296 1272014468 [ Run 125 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.814 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.533 31.470 21.374 quatxyzw -0.098567 0.399444 -0.118434 -0.903716 center -0.031 -0.021 0.194 ntor 11 -83.2041 -145.1176 -0.5498 179.6704 -103.8211 -163.1753 -179.5256 -3.8279 -164.5269 172.6368 -24.8807 State: -11.533 31.470 21.374 -0.230 0.933 -0.277 -50.698 -83.20 -145.12 -0.55 179.67 -103.82 -163.18 -179.53 -3.83 -164.53 172.64 -24.88 DOCKED: MODEL 125 DOCKED: USER Run = 125 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.57 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 97.26 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.85 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.75 kcal/mol DOCKED: USER Electrostatic Energy = -0.10 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.97 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.97 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.533276 31.470088 21.373800 DOCKED: USER NEWDPF quaternion0 -0.098567 0.399444 -0.118434 -0.903716 DOCKED: USER NEWDPF axisangle0 -0.230225 0.932991 -0.276629 -50.698238 DOCKED: USER NEWDPF quat0 -0.230225 0.932991 -0.276629 -50.698238 DOCKED: USER NEWDPF dihe0 -83.20 -145.12 -0.55 179.67 -103.82 -163.18 -179.53 -3.83 -164.53 172.64 -24.88 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.547 31.301 20.356 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.686 30.837 18.304 -0.46 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.550 30.174 19.546 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.748 30.594 17.288 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.682 31.954 19.133 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.488 30.417 20.561 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.758 31.724 18.114 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.477 29.287 19.736 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.688 29.710 17.495 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.553 29.057 18.717 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.804 32.909 18.873 -0.47 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.514 31.544 21.413 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.839 31.156 21.241 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.772 31.387 22.252 +0.10 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.305 30.488 19.985 -0.05 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.389 32.009 23.452 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.041 32.404 23.627 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.315 32.250 24.480 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.117 32.164 22.598 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.659 33.026 24.826 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.591 33.258 25.838 -0.32 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.917 32.869 25.666 -0.37 -0.21 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.800 32.522 22.709 -0.15 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.230 31.795 23.001 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.293 33.473 25.107 -0.30 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.322 32.722 25.040 -0.23 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.220 33.865 27.003 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.828 33.602 27.714 -0.17 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.822 33.101 26.659 -0.28 +0.86 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.550 32.463 26.591 -0.36 -0.64 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.754 31.852 24.341 -0.44 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.965 30.346 24.563 -0.45 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.346 32.276 22.987 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.409 29.806 21.784 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.721 30.180 22.354 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.246 28.551 20.981 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.827 29.090 22.003 -0.16 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.851 31.271 15.953 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.910 32.801 16.082 -0.39 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -10.048 30.761 15.135 -0.53 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.512 28.193 18.901 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.938 28.151 18.122 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.781 29.478 16.502 -0.16 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.090 28.887 16.848 +0.19 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 126 of 250 Run: 126 Seed: 1351907114 436682517 [ Run 126 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.091 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.543 31.515 21.358 quatxyzw -0.104397 0.398902 -0.102162 -0.905285 center -0.031 -0.021 0.194 ntor 11 113.1321 -20.0021 -0.7049 82.9150 -62.2145 0.3943 180.0000 -7.1141 -165.8143 1.4406 -27.7933 State: -11.543 31.515 21.358 -0.246 0.939 -0.240 -50.277 113.13 -20.00 -0.70 82.92 -62.21 0.39 180.00 -7.11 -165.81 1.44 -27.79 DOCKED: MODEL 126 DOCKED: USER Run = 126 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.20 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 33.30 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.48 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.27 kcal/mol DOCKED: USER Electrostatic Energy = -0.21 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.61 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.61 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.542560 31.515205 21.358044 DOCKED: USER NEWDPF quaternion0 -0.104397 0.398902 -0.102162 -0.905285 DOCKED: USER NEWDPF axisangle0 -0.245753 0.939025 -0.240493 -50.276523 DOCKED: USER NEWDPF quat0 -0.245753 0.939025 -0.240493 -50.276523 DOCKED: USER NEWDPF dihe0 113.13 -20.00 -0.70 82.92 -62.21 0.39 180.00 -7.11 -165.81 1.44 -27.79 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.553 31.349 20.340 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.682 30.954 18.282 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.520 30.293 19.523 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.739 30.747 17.264 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.714 32.000 19.119 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.464 30.501 20.540 -0.33 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.785 31.804 18.097 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.417 29.443 19.708 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.648 29.899 17.466 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.488 29.248 18.685 -0.37 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.868 32.916 18.864 -0.45 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.525 31.555 21.400 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.851 31.177 21.206 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.788 31.373 22.221 +0.15 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.310 30.557 19.925 -0.13 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.411 31.950 23.444 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.063 32.335 23.640 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.341 32.156 24.475 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.133 32.130 22.609 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.686 32.912 24.864 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.623 33.109 25.878 -0.30 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.948 32.730 25.685 -0.37 -0.21 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.816 32.481 22.740 -0.16 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.679 33.438 22.796 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.320 33.344 25.168 -0.29 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.796 34.317 24.630 -0.40 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.256 33.672 27.067 -0.26 +0.60 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.871 33.387 27.764 -0.28 -0.40 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.859 32.928 26.681 -0.28 +0.86 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.461 33.647 26.433 -0.27 -0.72 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.781 31.767 24.314 -0.46 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.992 30.251 24.448 -0.37 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.373 32.269 22.987 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.360 29.889 21.761 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.251 30.514 22.493 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.157 28.713 20.950 -0.28 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.589 27.581 21.157 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.868 31.423 15.931 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.074 30.418 14.787 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.670 32.336 15.624 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.417 28.420 18.865 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.848 28.394 18.082 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.736 29.701 16.470 -0.23 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.999 29.177 16.828 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 127 of 250 Run: 127 Seed: 539509661 599079460 [ Run 127 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.572 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.433 31.142 21.255 quatxyzw -0.406981 0.116968 -0.882513 0.204589 center -0.031 -0.021 0.194 ntor 11 -89.5674 -148.8537 -18.2228 -37.1738 119.8357 -16.7274 -167.3567 -24.8148 1.2264 -165.7892 -26.6837 State: -11.433 31.142 21.255 -0.416 0.119 -0.902 156.389 -89.57 -148.85 -18.22 -37.17 119.84 -16.73 -167.36 -24.81 1.23 -165.79 -26.68 DOCKED: MODEL 127 DOCKED: USER Run = 127 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.86 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 59.02 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.14 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.19 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.43 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.43 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.433171 31.141786 21.255149 DOCKED: USER NEWDPF quaternion0 -0.406981 0.116968 -0.882513 0.204589 DOCKED: USER NEWDPF axisangle0 -0.415775 0.119495 -0.901583 156.389061 DOCKED: USER NEWDPF quat0 -0.415775 0.119495 -0.901583 156.389061 DOCKED: USER NEWDPF dihe0 -89.57 -148.85 -18.22 -37.17 119.84 -16.73 -167.36 -24.81 1.23 -165.79 -26.68 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.393 31.500 21.379 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.197 31.916 23.492 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.838 32.282 23.638 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.086 32.130 24.557 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.730 31.139 21.233 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.950 32.068 22.573 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.627 31.345 22.282 -0.03 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.409 32.853 24.848 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.641 32.697 25.752 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.305 33.059 25.897 -0.28 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.245 30.527 19.969 -0.13 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.465 31.284 20.281 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.649 31.958 19.078 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.761 31.754 18.021 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.787 32.908 18.876 -0.47 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.676 30.873 18.156 -0.47 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.489 30.188 19.381 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.773 30.656 17.103 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.392 30.406 20.433 -0.35 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.403 29.308 19.515 -0.41 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.515 29.104 18.459 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.699 29.777 17.254 -0.42 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.263 29.773 21.641 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.721 30.266 22.274 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.121 28.552 20.737 -0.31 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.917 29.094 21.821 -0.18 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.461 28.246 18.590 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.887 28.317 17.808 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.828 29.571 16.226 -0.14 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.053 29.084 16.550 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.930 31.356 15.785 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.197 30.373 14.634 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.722 32.246 15.453 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.625 32.402 22.656 +0.06 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.478 33.347 22.811 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.028 33.267 25.102 -0.29 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.530 34.268 24.591 -0.52 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.535 31.759 24.449 -0.49 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.760 30.245 24.590 -0.29 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.170 32.270 23.145 -0.37 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.887 33.615 27.072 -0.27 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.544 33.504 27.775 -0.21 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.511 32.904 26.782 -0.32 +0.79 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.007 32.919 27.613 -0.30 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 128 of 250 Run: 128 Seed: 305165934 1666277020 [ Run 128 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.222 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.540 31.194 21.312 quatxyzw -0.393023 0.111578 -0.892603 0.190641 center -0.031 -0.021 0.194 ntor 11 -52.1695 124.0598 114.8115 -26.3613 -87.2184 -144.8438 -163.7313 117.1489 9.4406 -171.0249 -26.4424 State: -11.540 31.194 21.312 -0.400 0.114 -0.909 158.020 -52.17 124.06 114.81 -26.36 -87.22 -144.84 -163.73 117.15 9.44 -171.02 -26.44 DOCKED: MODEL 128 DOCKED: USER Run = 128 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.88 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 57.74 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.16 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.94 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.07 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.07 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.540395 31.193629 21.311776 DOCKED: USER NEWDPF quaternion0 -0.393023 0.111578 -0.892603 0.190641 DOCKED: USER NEWDPF axisangle0 -0.400365 0.113663 -0.909279 158.019607 DOCKED: USER NEWDPF quat0 -0.400365 0.113663 -0.909279 158.019607 DOCKED: USER NEWDPF dihe0 -52.17 124.06 114.81 -26.36 -87.22 -144.84 -163.73 117.15 9.44 -171.02 -26.44 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.514 31.523 21.400 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.400 31.897 23.449 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -13.059 32.305 23.638 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.331 32.090 24.481 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.834 31.121 21.212 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.129 32.111 22.605 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.771 31.306 22.229 +0.23 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.688 32.895 24.858 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.944 32.678 25.687 -0.36 -0.21 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.625 33.080 25.875 -0.30 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.287 30.488 19.936 -0.10 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.543 31.329 20.337 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.704 31.994 19.125 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.775 31.811 18.100 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.859 32.913 18.880 -0.47 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.671 30.960 18.276 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.509 30.284 19.509 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.728 30.764 17.255 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.453 30.480 20.529 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.405 29.434 19.684 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.476 29.250 18.660 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.636 29.915 17.447 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.349 29.855 21.742 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.395 30.467 22.492 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.146 28.689 20.918 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.010 28.462 21.330 -0.21 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.405 28.421 18.830 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.055 28.525 19.731 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.724 29.729 16.450 -0.24 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.031 29.121 16.753 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.858 31.456 15.930 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.258 30.487 14.807 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.578 32.216 15.544 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.818 32.486 22.730 -0.16 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.247 31.775 23.059 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.329 33.352 25.156 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.347 32.620 25.063 -0.22 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.764 31.676 24.327 -0.49 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.932 30.149 24.342 -0.23 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.407 32.268 23.062 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.265 33.655 27.059 -0.26 +0.60 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.914 33.481 27.756 -0.25 -0.39 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.855 32.864 26.686 -0.28 +0.86 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.541 33.475 26.367 -0.32 -0.75 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 129 of 250 Run: 129 Seed: 787935866 579009227 [ Run 129 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.144 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.801 30.388 22.910 quatxyzw 0.304649 0.411626 -0.857525 0.049034 center -0.031 -0.021 0.194 ntor 11 123.2033 -18.7155 -23.2232 -16.6649 -127.9175 179.2521 -30.1628 9.8935 -179.5939 -5.1927 17.6331 State: -11.801 30.388 22.910 0.305 0.412 -0.859 174.379 123.20 -18.72 -23.22 -16.66 -127.92 179.25 -30.16 9.89 -179.59 -5.19 17.63 DOCKED: MODEL 129 DOCKED: USER Run = 129 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.53 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 3.01 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.81 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.81 kcal/mol DOCKED: USER Electrostatic Energy = -0.00 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.33 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.33 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.801452 30.387504 22.909984 DOCKED: USER NEWDPF quaternion0 0.304649 0.411626 -0.857525 0.049034 DOCKED: USER NEWDPF axisangle0 0.305016 0.412122 -0.858558 174.378878 DOCKED: USER NEWDPF quat0 0.305016 0.412122 -0.858558 174.378878 DOCKED: USER NEWDPF dihe0 123.20 -18.72 -23.22 -16.66 -127.92 179.25 -30.16 9.89 -179.59 -5.19 17.63 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.998 31.035 22.131 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.186 31.732 20.513 -0.40 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.359 31.574 21.908 -0.25 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.289 32.080 19.717 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.826 31.191 20.758 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.256 31.226 22.703 -0.24 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.912 31.537 19.954 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.633 31.769 22.467 -0.12 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.547 32.269 20.290 -0.33 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.719 32.114 21.662 +0.02 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.493 30.996 20.107 -0.44 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.862 30.677 22.964 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.300 31.626 23.812 -0.17 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.209 31.287 24.613 -0.22 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.835 33.021 23.894 -0.41 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.667 29.992 24.577 -0.23 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.239 29.027 23.713 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.569 29.635 25.375 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.336 29.386 22.915 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.697 27.733 23.677 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.606 27.393 24.478 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.044 28.343 25.327 -0.23 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.933 28.496 22.061 -0.18 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.319 28.118 21.414 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -9.213 26.663 22.821 -0.23 -0.25 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.068 26.660 21.601 -0.24 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -7.078 26.135 24.441 -0.15 +0.44 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.355 26.068 25.087 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.976 28.003 26.105 -0.04 +0.56 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.652 27.126 25.847 +0.08 -0.34 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.927 30.622 26.304 -0.46 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.893 31.105 27.397 -0.43 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.333 31.824 25.552 -0.51 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.362 31.059 24.057 -0.14 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -14.075 30.455 24.313 +0.12 -0.32 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.920 31.631 23.896 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -16.278 30.570 24.402 -0.29 +0.49 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.154 32.261 18.234 -0.62 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.608 33.656 17.776 -0.54 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.904 31.175 17.447 -0.57 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.957 32.306 22.206 -0.41 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.085 31.773 23.004 +0.16 -0.35 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.615 32.610 19.511 -0.44 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.356 32.851 20.092 +0.23 -0.22 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 130 of 250 Run: 130 Seed: 239056818 1772327435 [ Run 130 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.192 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.413 31.160 21.306 quatxyzw -0.393393 0.110708 -0.893191 0.187602 center -0.031 -0.021 0.194 ntor 11 -51.2792 128.9235 115.0372 -25.8333 -83.6009 -145.0287 -162.1224 -18.4924 3.5589 -175.1667 -25.2632 State: -11.413 31.160 21.306 -0.401 0.113 -0.909 158.374 -51.28 128.92 115.04 -25.83 -83.60 -145.03 -162.12 -18.49 3.56 -175.17 -25.26 DOCKED: MODEL 130 DOCKED: USER Run = 130 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.30 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 153.37 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.58 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.64 kcal/mol DOCKED: USER Electrostatic Energy = +0.07 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.61 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.61 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.413139 31.159602 21.306294 DOCKED: USER NEWDPF quaternion0 -0.393393 0.110708 -0.893191 0.187602 DOCKED: USER NEWDPF axisangle0 -0.400504 0.112710 -0.909337 158.374222 DOCKED: USER NEWDPF quat0 -0.400504 0.112710 -0.909337 158.374222 DOCKED: USER NEWDPF dihe0 -51.28 128.92 115.04 -25.83 -83.60 -145.03 -162.12 -18.49 3.56 -175.17 -25.26 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.389 31.483 21.395 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.278 31.843 23.443 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.939 32.260 23.634 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.210 32.029 24.476 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.706 31.073 21.206 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.008 32.073 22.600 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.645 31.251 22.223 +0.10 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.572 32.851 24.854 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.827 32.618 25.682 -0.35 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.511 33.029 25.870 -0.30 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.155 30.437 19.929 -0.17 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.417 31.296 20.331 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.568 31.980 19.129 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.638 31.804 18.104 -0.52 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.714 32.912 18.894 -0.45 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.542 30.941 18.270 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.389 30.246 19.494 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.597 30.752 17.250 -0.48 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.335 30.435 20.514 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.293 29.383 19.660 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.363 29.207 18.636 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.514 29.890 17.432 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.239 29.791 21.719 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.296 30.391 22.478 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.044 28.618 20.883 -0.29 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -6.916 28.449 21.342 -0.21 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.299 28.366 18.797 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.953 28.451 19.701 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.601 29.711 16.435 -0.22 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.918 29.086 16.728 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.717 31.463 15.935 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.980 30.494 14.772 -0.58 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.487 32.334 15.631 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.699 32.455 22.726 -0.04 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.115 31.733 23.001 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.216 33.316 25.152 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.230 32.590 25.062 -0.23 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.641 31.606 24.321 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.788 30.079 24.232 -0.03 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.317 32.275 23.114 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.154 33.605 27.056 -0.26 +0.60 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.790 33.405 27.758 -0.26 -0.40 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.739 32.798 26.681 -0.29 +0.83 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.259 32.936 27.515 -0.20 -0.44 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 131 of 250 Run: 131 Seed: 52106357 1718366388 [ Run 131 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.386 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.235 27.766 21.278 quatxyzw -0.536496 -0.266325 0.783516 -0.165370 center -0.031 -0.021 0.194 ntor 11 -127.2497 -176.6169 -32.1611 -29.0237 -131.6129 -165.1616 180.0000 -6.1872 -4.3535 8.7960 151.7379 State: -7.235 27.766 21.278 -0.544 -0.270 0.794 -160.963 -127.25 -176.62 -32.16 -29.02 -131.61 -165.16 180.00 -6.19 -4.35 8.80 151.74 DOCKED: MODEL 131 DOCKED: USER Run = 131 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.74 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 72.73 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.02 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.79 kcal/mol DOCKED: USER Electrostatic Energy = -0.23 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.37 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.37 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.235117 27.766194 21.278176 DOCKED: USER NEWDPF quaternion0 -0.536496 -0.266325 0.783516 -0.165370 DOCKED: USER NEWDPF axisangle0 -0.543985 -0.270043 0.794454 -160.962555 DOCKED: USER NEWDPF quat0 -0.543985 -0.270043 0.794454 -160.962555 DOCKED: USER NEWDPF dihe0 -127.25 -176.62 -32.16 -29.02 -131.61 -165.16 180.00 -6.19 -4.35 8.80 151.74 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.862 28.251 20.447 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.873 29.474 18.129 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.488 29.712 19.381 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.390 30.092 16.980 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.255 28.016 19.216 -0.44 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.970 29.093 20.529 -0.29 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.757 28.623 18.064 -0.46 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.604 30.562 19.446 -0.36 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.500 30.933 17.063 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.106 31.169 18.294 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.064 27.121 19.085 -0.43 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.333 27.617 21.643 -0.30 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.130 26.735 22.368 -0.24 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.627 26.124 23.517 -0.33 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.530 26.416 21.949 -0.36 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.319 26.387 23.956 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.510 27.284 23.218 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.798 25.782 25.110 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.032 27.890 22.065 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.202 27.547 23.657 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.699 26.936 24.806 -0.30 -0.21 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.496 26.054 25.532 -0.36 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.297 28.765 21.310 -0.16 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.433 28.413 21.050 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.285 28.457 22.969 -0.18 -0.33 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.561 28.096 22.043 -0.32 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.428 27.194 25.234 -0.03 +0.92 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.284 26.768 26.096 -0.34 -0.77 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.997 25.463 26.655 -0.31 +0.71 -0.357 OA DOCKED: ATOM 30 H UNK 0 -2.069 25.720 26.773 -0.07 -0.56 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.617 24.826 25.926 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.763 25.286 27.386 -0.20 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -5.062 23.394 25.875 -0.45 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.523 29.284 21.767 -0.12 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.486 29.182 21.776 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.313 30.874 20.688 -0.20 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.071 30.079 21.238 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.771 29.873 15.631 -0.55 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.033 31.121 15.121 -0.51 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.800 29.403 14.590 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.190 31.997 18.358 -0.31 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.438 32.331 17.483 +0.19 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -9.996 31.533 15.942 -0.24 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.817 31.996 16.178 +0.24 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 132 of 250 Run: 132 Seed: 2067885013 1512493423 [ Run 132 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.254 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.756 30.494 22.924 quatxyzw -0.298897 -0.392457 0.868740 -0.043905 center -0.031 -0.021 0.194 ntor 11 111.6920 -22.6803 -25.8268 -46.1540 -89.0606 -148.4677 159.8735 16.6848 -176.2391 -3.9120 24.2558 State: -11.756 30.494 22.924 -0.299 -0.393 0.870 -174.967 111.69 -22.68 -25.83 -46.15 -89.06 -148.47 159.87 16.68 -176.24 -3.91 24.26 DOCKED: MODEL 132 DOCKED: USER Run = 132 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.67 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.38 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.95 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.01 kcal/mol DOCKED: USER Electrostatic Energy = +0.06 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.30 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.30 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.755816 30.494259 22.924303 DOCKED: USER NEWDPF quaternion0 -0.298897 -0.392457 0.868740 -0.043905 DOCKED: USER NEWDPF axisangle0 -0.299186 -0.392836 0.869579 -174.967296 DOCKED: USER NEWDPF quat0 -0.299186 -0.392836 0.869579 -174.967296 DOCKED: USER NEWDPF dihe0 111.69 -22.68 -25.83 -46.15 -89.06 -148.47 159.87 16.68 -176.24 -3.91 24.26 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.965 31.106 22.121 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.179 31.724 20.504 -0.41 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.332 31.628 21.908 -0.29 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.294 32.034 19.710 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.813 31.201 20.739 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.216 31.319 22.701 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.912 31.507 19.936 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.598 31.844 22.475 -0.09 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.545 32.244 20.292 -0.32 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.697 32.151 21.672 +0.00 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.490 30.981 20.078 -0.44 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.817 30.788 22.952 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.331 31.734 23.850 -0.18 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.228 31.433 24.651 -0.22 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.962 33.083 23.988 -0.41 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.597 30.182 24.563 -0.23 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.092 29.221 23.648 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.486 29.864 25.359 -0.31 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.202 29.540 22.851 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.461 27.970 23.560 -0.21 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.358 27.669 24.360 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.872 28.614 25.259 -0.24 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.726 28.652 21.950 -0.18 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.142 28.484 21.195 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.892 26.908 22.649 -0.27 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.799 27.002 21.427 -0.27 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.743 26.453 24.273 -0.11 +0.45 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.999 26.421 24.896 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.792 28.313 26.036 -0.04 +0.56 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.689 27.350 26.090 -0.01 -0.35 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.924 30.849 26.341 -0.46 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.903 31.150 27.487 -0.38 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.482 32.156 25.664 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.302 31.212 24.063 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.502 30.313 24.364 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.864 31.770 23.913 -0.29 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.646 30.759 24.577 -0.30 +0.49 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.181 32.148 18.218 -0.62 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.616 33.531 17.708 -0.53 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.965 31.044 17.490 -0.63 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.927 32.363 22.224 -0.40 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.514 32.842 21.621 +0.17 -0.27 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.624 32.547 19.513 -0.42 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.321 32.914 20.083 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 133 of 250 Run: 133 Seed: 2033450588 1535233661 [ Run 133 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.330 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.471 31.258 21.315 quatxyzw -0.406827 0.084845 -0.890302 0.186159 center -0.031 -0.021 0.194 ntor 11 -60.2625 33.7515 179.8458 -31.5804 -102.4430 -158.9036 -158.1724 154.6730 5.4147 -173.4002 -24.4926 State: -11.471 31.258 21.315 -0.414 0.086 -0.906 158.543 -60.26 33.75 179.85 -31.58 -102.44 -158.90 -158.17 154.67 5.41 -173.40 -24.49 DOCKED: MODEL 133 DOCKED: USER Run = 133 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.96 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 50.29 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.24 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.01 kcal/mol DOCKED: USER Electrostatic Energy = -0.23 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.09 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.09 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.470909 31.257791 21.315183 DOCKED: USER NEWDPF quaternion0 -0.406827 0.084845 -0.890302 0.186159 DOCKED: USER NEWDPF axisangle0 -0.414065 0.086354 -0.906142 158.542610 DOCKED: USER NEWDPF quat0 -0.414065 0.086354 -0.906142 158.542610 DOCKED: USER NEWDPF dihe0 -60.26 33.75 179.85 -31.58 -102.44 -158.90 -158.17 154.67 5.41 -173.40 -24.49 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.451 31.561 21.426 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.275 31.956 23.526 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.942 32.412 23.652 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.175 32.161 24.584 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.763 31.112 21.302 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.043 32.207 22.593 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.670 31.308 22.344 +0.03 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.547 33.060 24.834 -0.30 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.765 32.806 25.751 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.454 33.256 25.876 -0.31 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.241 30.415 20.067 -0.01 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.512 31.355 20.336 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.714 31.999 19.119 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.816 31.805 18.070 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.882 32.907 18.896 -0.47 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.703 30.964 18.224 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.498 30.309 19.463 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.790 30.757 17.178 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.411 30.516 20.508 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.384 29.467 19.617 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.486 29.273 18.568 -0.38 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.688 29.917 17.350 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.266 29.911 21.728 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.168 30.541 22.457 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.082 28.744 20.854 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.943 27.524 20.893 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.405 28.453 18.718 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.593 27.791 19.404 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.806 29.720 16.328 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.058 29.188 16.643 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.965 31.426 15.847 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.297 30.422 14.732 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.740 32.268 15.455 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.741 32.625 22.657 -0.08 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.180 32.050 23.198 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.194 33.570 25.064 -0.31 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.223 32.832 25.213 -0.25 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.599 31.698 24.497 -0.49 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.713 30.165 24.517 -0.16 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.321 32.267 23.266 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.070 33.888 27.024 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.640 33.652 27.771 -0.15 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.646 33.004 26.775 -0.29 +0.82 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.546 33.019 26.408 -0.38 -0.72 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 134 of 250 Run: 134 Seed: 515744796 1602253343 [ Run 134 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.650 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.391 31.272 21.409 quatxyzw -0.379209 0.051145 -0.905418 0.183855 center -0.031 -0.021 0.194 ntor 11 -100.0434 -158.2504 -15.2058 -25.0405 -105.2065 -160.3488 177.7504 104.8619 6.8352 -176.0236 -18.3953 State: -11.391 31.272 21.409 -0.386 0.052 -0.921 158.811 -100.04 -158.25 -15.21 -25.04 -105.21 -160.35 177.75 104.86 6.84 -176.02 -18.40 DOCKED: MODEL 134 DOCKED: USER Run = 134 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.07 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 223.18 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.36 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.22 kcal/mol DOCKED: USER Electrostatic Energy = -0.13 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.30 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.30 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.391257 31.272395 21.409454 DOCKED: USER NEWDPF quaternion0 -0.379209 0.051145 -0.905418 0.183855 DOCKED: USER NEWDPF axisangle0 -0.385786 0.052032 -0.921120 158.811220 DOCKED: USER NEWDPF quat0 -0.385786 0.052032 -0.921120 158.811220 DOCKED: USER NEWDPF dihe0 -100.04 -158.25 -15.21 -25.04 -105.21 -160.35 177.75 104.86 6.84 -176.02 -18.40 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.384 31.549 21.451 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.323 32.028 23.427 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -13.013 32.537 23.584 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.281 32.276 24.423 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.674 31.048 21.296 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.056 32.289 22.587 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.638 31.285 22.277 +0.03 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.698 33.279 24.734 -0.31 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.951 33.015 25.559 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.662 33.516 25.714 -0.34 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.067 30.250 20.093 +0.12 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.386 31.299 20.425 -0.41 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.478 31.950 19.199 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.523 31.714 18.210 -0.53 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.587 32.910 18.900 -0.46 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.461 30.824 18.437 -0.46 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.368 30.162 19.685 -0.40 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.491 30.574 17.453 -0.48 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.338 30.412 20.668 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.306 29.272 19.911 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.350 29.035 18.923 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.442 29.686 17.696 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.301 29.803 21.894 -0.19 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.671 30.212 22.505 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.118 28.538 21.164 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.816 29.091 22.219 -0.15 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.319 28.168 19.143 -0.23 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.668 28.250 18.426 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.504 29.448 16.734 -0.14 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.859 28.802 17.063 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.548 31.249 16.114 -0.57 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.885 30.265 14.982 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.250 32.005 15.790 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.772 32.755 22.683 -0.12 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.234 32.265 23.323 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.375 33.850 24.992 -0.32 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.396 33.160 25.265 -0.29 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.684 31.759 24.301 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.745 30.224 24.361 -0.21 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.383 32.268 23.030 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.356 34.240 26.831 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.122 34.339 27.416 +0.16 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.887 33.254 26.523 -0.28 +0.89 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.499 33.936 26.196 -0.21 -0.71 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 135 of 250 Run: 135 Seed: 1528343293 734983842 [ Run 135 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.534 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.334 31.375 21.343 quatxyzw 0.391240 -0.008949 0.903363 -0.175461 center -0.031 -0.021 0.194 ntor 11 -129.9505 179.8931 -27.3129 -41.9599 -115.2550 -169.9937 -179.9521 -178.8239 -2.6961 180.0000 -14.8944 State: -11.334 31.375 21.343 0.397 -0.009 0.918 -159.789 -129.95 179.89 -27.31 -41.96 -115.25 -169.99 -179.95 -178.82 -2.70 180.00 -14.89 DOCKED: MODEL 135 DOCKED: USER Run = 135 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.14 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 199.44 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.42 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.27 kcal/mol DOCKED: USER Electrostatic Energy = -0.15 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.11 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.11 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.333812 31.374857 21.343263 DOCKED: USER NEWDPF quaternion0 0.391240 -0.008949 0.903363 -0.175461 DOCKED: USER NEWDPF axisangle0 0.397405 -0.009090 0.917598 -159.789050 DOCKED: USER NEWDPF quat0 0.397405 -0.009090 0.917598 -159.789050 DOCKED: USER NEWDPF dihe0 -129.95 179.89 -27.31 -41.96 -115.25 -169.99 -179.95 -178.82 -2.70 180.00 -14.89 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.337 31.607 21.406 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.224 32.126 23.422 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.935 32.704 23.494 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.156 32.394 24.437 -0.37 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.606 31.037 21.335 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.004 32.435 22.478 -0.27 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.544 31.294 22.336 -0.04 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.615 33.535 24.580 -0.33 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.821 33.221 25.510 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.553 33.791 25.581 -0.35 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.003 30.145 20.202 +0.28 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.366 31.337 20.360 -0.41 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.494 31.958 19.121 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.564 31.701 18.113 -0.52 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.614 32.905 18.830 -0.45 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.493 30.821 18.332 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.363 30.190 19.592 -0.41 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.549 30.551 17.328 -0.48 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.308 30.459 20.595 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.292 29.309 19.811 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.362 29.053 18.803 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.490 29.673 17.564 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.234 29.880 21.834 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.357 29.953 22.239 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.067 28.606 21.076 -0.27 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.384 29.074 21.984 -0.11 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.321 28.194 19.016 -0.23 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.794 28.117 18.203 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.578 29.415 16.583 -0.08 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.788 29.006 16.973 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.645 31.193 15.976 -0.57 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.775 30.156 14.849 -0.58 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.463 32.135 15.695 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.742 32.966 22.493 -0.04 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.206 32.656 23.239 +0.12 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.313 34.182 24.749 -0.35 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.331 33.592 25.193 -0.40 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.535 31.806 24.405 -0.48 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.513 30.270 24.467 -0.19 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.338 32.275 23.181 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.243 34.601 26.636 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.979 34.674 27.261 +0.19 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.732 33.480 26.492 -0.27 +0.86 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.548 32.991 26.291 -0.37 -0.71 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 136 of 250 Run: 136 Seed: 1372600097 525208401 [ Run 136 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.020 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.490 31.436 21.295 quatxyzw 0.408648 -0.043178 0.894473 -0.176240 center -0.031 -0.021 0.194 ntor 11 126.4359 -16.2402 -23.2165 -33.2709 -91.7671 -151.6033 -175.5741 175.3761 9.9469 -178.4832 -22.6989 State: -11.490 31.436 21.295 0.415 -0.044 0.909 -159.698 126.44 -16.24 -23.22 -33.27 -91.77 -151.60 -175.57 175.38 9.95 -178.48 -22.70 DOCKED: MODEL 136 DOCKED: USER Run = 136 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.62 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 89.46 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.90 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.69 kcal/mol DOCKED: USER Electrostatic Energy = -0.21 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.12 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.12 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.489662 31.436032 21.295115 DOCKED: USER NEWDPF quaternion0 0.408648 -0.043178 0.894473 -0.176240 DOCKED: USER NEWDPF axisangle0 0.415146 -0.043864 0.908697 -159.698296 DOCKED: USER NEWDPF quat0 0.415146 -0.043864 0.908697 -159.698296 DOCKED: USER NEWDPF dihe0 126.44 -16.24 -23.22 -33.27 -91.77 -151.60 -175.57 175.38 9.95 -178.48 -22.70 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.483 31.693 21.401 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.301 32.131 23.498 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.992 32.664 23.573 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.198 32.357 24.554 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.771 31.168 21.327 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.097 32.436 22.517 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.674 31.385 22.368 -0.05 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.619 33.409 24.704 -0.32 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.809 33.100 25.670 -0.38 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.523 33.625 25.745 -0.34 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.225 30.367 20.148 +0.06 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.548 31.466 20.313 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.779 32.047 19.070 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.885 31.831 18.021 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.976 32.908 18.816 -0.46 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.745 31.031 18.204 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.510 30.441 19.468 -0.41 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.835 30.804 17.159 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.421 30.668 20.512 -0.31 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.370 29.641 19.651 -0.36 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.476 29.425 18.602 -0.35 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.707 30.006 17.359 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.247 30.125 21.757 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.132 29.163 21.741 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.036 28.985 20.916 -0.22 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.640 27.999 21.333 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.369 28.645 18.779 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.843 28.638 17.962 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.828 29.788 16.338 -0.24 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.049 29.318 16.676 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -9.041 31.405 15.801 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.461 30.356 14.759 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.802 32.172 15.311 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.818 32.927 22.532 -0.17 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.187 32.333 22.965 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.293 34.004 24.879 -0.34 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.265 33.332 24.930 -0.36 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.596 31.814 24.520 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.622 30.278 24.516 -0.25 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.402 32.361 23.332 -0.24 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.160 34.351 26.843 -0.28 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.852 34.348 27.520 +0.16 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.687 33.318 26.692 -0.28 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.550 32.948 26.441 -0.38 -0.72 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 137 of 250 Run: 137 Seed: 789088288 1175059690 [ Run 137 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.180 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -5.833 27.910 20.981 quatxyzw -0.840843 0.154866 -0.518456 0.014237 center -0.031 -0.021 0.194 ntor 11 -115.3538 -164.9806 -15.0202 -24.1977 -130.6338 179.2669 -179.7649 -13.7930 4.3252 177.9447 152.1293 State: -5.833 27.910 20.981 -0.841 0.155 -0.519 178.368 -115.35 -164.98 -15.02 -24.20 -130.63 179.27 -179.76 -13.79 4.33 177.94 152.13 DOCKED: MODEL 137 DOCKED: USER Run = 137 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.54 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 101.75 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.82 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.55 kcal/mol DOCKED: USER Electrostatic Energy = -0.27 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.36 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.36 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -5.832856 27.909595 20.981313 DOCKED: USER NEWDPF quaternion0 -0.840843 0.154866 -0.518456 0.014237 DOCKED: USER NEWDPF axisangle0 -0.840928 0.154882 -0.518509 178.368468 DOCKED: USER NEWDPF quat0 -0.840928 0.154882 -0.518509 178.368468 DOCKED: USER NEWDPF dihe0 -115.35 -164.98 -15.02 -24.20 -130.63 179.27 -179.76 -13.79 4.33 177.94 152.13 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.158 27.744 21.946 -0.31 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.114 26.711 24.340 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.341 27.600 23.557 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.578 26.203 25.534 -0.38 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.920 26.869 22.717 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -4.878 28.108 22.363 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.402 26.355 23.906 -0.30 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.053 27.955 23.991 -0.34 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.296 26.566 25.950 -0.35 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.535 27.441 25.180 -0.38 -0.22 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.297 26.456 22.305 -0.40 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.705 28.278 20.710 -0.35 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.080 27.993 19.499 -0.43 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.601 28.503 18.309 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -4.849 27.146 19.430 -0.42 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.754 29.303 18.315 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.389 29.592 19.547 -0.41 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.290 29.825 17.127 -0.48 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.852 29.071 20.735 -0.23 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.542 30.393 19.553 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.063 30.903 18.363 -0.35 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.438 30.619 17.152 -0.36 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.421 29.315 21.956 -0.08 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.310 28.940 22.045 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.273 30.751 20.771 -0.21 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.996 29.957 21.368 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.183 31.683 18.370 -0.30 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.497 31.807 17.458 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -9.953 31.123 15.994 -0.26 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.731 31.667 16.193 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.653 29.549 15.798 -0.53 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.065 30.819 15.162 -0.50 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.622 28.867 14.819 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.178 28.971 21.564 -0.08 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.276 28.672 21.376 +0.14 -0.27 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.174 28.866 23.257 +0.21 -0.34 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.369 28.477 22.413 -0.25 +0.39 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.359 25.259 26.400 -0.52 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.728 23.963 25.660 -0.52 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.620 25.914 26.983 -0.31 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.284 27.787 25.603 -0.19 +0.90 -0.357 OA DOCKED: ATOM 42 H UNK 0 -1.047 27.340 26.429 -0.18 -0.77 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.782 26.069 27.113 -0.32 +0.74 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.827 26.248 27.128 -0.18 -0.60 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 138 of 250 Run: 138 Seed: 1604234992 1454556322 [ Run 138 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.134 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.642 30.529 22.870 quatxyzw 0.293106 0.403319 -0.865979 0.038774 center -0.031 -0.021 0.194 ntor 11 -112.8525 -161.7399 -30.4937 -30.9813 113.7159 -13.4896 166.9100 24.8548 -179.9416 3.7082 27.7101 State: -11.642 30.529 22.870 0.293 0.404 -0.867 175.556 -112.85 -161.74 -30.49 -30.98 113.72 -13.49 166.91 24.85 -179.94 3.71 27.71 DOCKED: MODEL 138 DOCKED: USER Run = 138 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.49 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 3.26 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.77 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.85 kcal/mol DOCKED: USER Electrostatic Energy = +0.08 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.37 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.37 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.641996 30.528920 22.870036 DOCKED: USER NEWDPF quaternion0 0.293106 0.403319 -0.865979 0.038774 DOCKED: USER NEWDPF axisangle0 0.293327 0.403622 -0.866631 175.555758 DOCKED: USER NEWDPF quat0 0.293327 0.403622 -0.866631 175.555758 DOCKED: USER NEWDPF dihe0 -112.85 -161.74 -30.49 -30.98 113.72 -13.49 166.91 24.85 -179.94 3.71 27.71 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.866 31.151 22.078 -0.33 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.097 31.755 20.481 -0.41 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.243 31.630 21.883 -0.30 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.221 32.057 19.696 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.721 31.274 20.699 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.119 31.328 22.666 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.829 31.574 19.905 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.512 31.811 22.458 -0.11 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.474 32.232 20.286 -0.32 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.619 32.110 21.664 -0.01 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.396 31.093 20.030 -0.39 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.709 30.841 22.900 -0.24 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.282 31.749 23.864 -0.18 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.171 31.456 24.655 -0.21 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.986 33.050 24.084 -0.41 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.472 30.248 24.492 -0.20 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.907 29.326 23.511 -0.21 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.352 29.938 25.279 -0.31 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.027 29.637 22.724 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.208 28.118 23.348 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.097 27.825 24.139 -0.17 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.670 28.733 25.104 -0.24 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.494 28.784 21.760 -0.18 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.857 27.961 22.121 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.574 27.098 22.363 -0.27 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.572 26.391 22.480 -0.20 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.417 26.652 23.978 -0.10 +0.45 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.634 26.650 24.554 +0.14 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.581 28.439 25.871 -0.18 +0.56 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.281 27.537 25.678 +0.02 -0.34 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.851 30.884 26.330 -0.44 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.891 31.127 27.436 -0.41 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.390 32.224 25.733 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.198 31.195 24.027 -0.13 +0.49 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.412 32.024 24.480 +0.14 -0.32 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.771 31.705 23.896 -0.29 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.466 32.589 24.692 -0.26 +0.52 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.116 32.201 18.207 -0.61 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.400 33.638 17.742 -0.46 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -16.029 31.213 17.462 -0.58 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.851 32.288 22.225 -0.45 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.481 32.668 21.595 +0.18 -0.26 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.562 32.528 19.517 -0.43 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.214 32.990 20.070 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 139 of 250 Run: 139 Seed: 1389457374 1597379104 [ Run 139 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.921 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.478 31.289 21.310 quatxyzw 0.404647 -0.076118 0.893890 -0.177279 center -0.031 -0.021 0.194 ntor 11 129.0147 -16.2544 -17.5910 -20.2841 -83.8843 -144.8067 -167.5732 -174.5237 -1.2932 180.0000 -23.8548 State: -11.478 31.289 21.310 0.411 -0.077 0.908 -159.577 129.01 -16.25 -17.59 -20.28 -83.88 -144.81 -167.57 -174.52 -1.29 180.00 -23.85 DOCKED: MODEL 139 DOCKED: USER Run = 139 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.52 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 104.44 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.81 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.65 kcal/mol DOCKED: USER Electrostatic Energy = -0.15 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.12 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.12 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.478490 31.288867 21.310092 DOCKED: USER NEWDPF quaternion0 0.404647 -0.076118 0.893890 -0.177279 DOCKED: USER NEWDPF axisangle0 0.411160 -0.077343 0.908276 -159.577401 DOCKED: USER NEWDPF quat0 0.411160 -0.077343 0.908276 -159.577401 DOCKED: USER NEWDPF dihe0 129.01 -16.25 -17.59 -20.28 -83.88 -144.81 -167.57 -174.52 -1.29 180.00 -23.85 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.466 31.569 21.413 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.310 31.941 23.500 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.988 32.431 23.628 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.220 32.135 24.551 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.767 31.088 21.287 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.079 32.236 22.576 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.683 31.272 22.323 +0.09 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.616 33.099 24.805 -0.30 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.831 32.801 25.714 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.532 33.283 25.841 -0.32 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.221 30.368 20.057 -0.00 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.517 31.376 20.330 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.721 32.014 19.110 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.813 31.831 18.067 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.901 32.903 18.877 -0.48 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.688 31.007 18.231 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.481 30.359 19.472 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.765 30.812 17.192 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.405 30.554 20.511 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.355 29.535 19.637 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.447 29.352 18.593 -0.36 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.651 29.990 17.373 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.258 29.954 21.733 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.116 28.998 21.675 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.050 28.820 20.877 -0.26 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.674 27.826 21.242 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.354 28.549 18.753 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.772 28.639 17.980 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.760 29.804 16.357 -0.24 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.100 29.143 16.621 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.942 31.475 15.858 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.086 30.455 14.717 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.806 32.462 15.545 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.788 32.687 22.642 -0.13 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.162 32.009 22.937 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.276 33.643 25.038 -0.31 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.258 32.962 24.948 -0.27 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.632 31.637 24.462 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.701 30.107 24.333 -0.03 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.411 32.302 23.316 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.170 33.935 26.985 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.820 33.809 27.692 -0.06 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.722 32.988 26.732 -0.29 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.544 32.518 26.512 -0.37 -0.65 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 140 of 250 Run: 140 Seed: 1233620873 1501176310 [ Run 140 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.294 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.264 27.775 21.219 quatxyzw -0.538670 -0.289530 0.776448 -0.152107 center -0.031 -0.021 0.194 ntor 11 -125.9098 -176.0902 -25.3156 -31.5451 -129.5517 -157.7043 175.5423 3.6131 2.8391 2.2439 148.3318 State: -7.264 27.775 21.219 -0.545 -0.293 0.786 -162.502 -125.91 -176.09 -25.32 -31.55 -129.55 -157.70 175.54 3.61 2.84 2.24 148.33 DOCKED: MODEL 140 DOCKED: USER Run = 140 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.77 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 68.69 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.05 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.81 kcal/mol DOCKED: USER Electrostatic Energy = -0.25 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.24 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.24 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.263537 27.774642 21.218894 DOCKED: USER NEWDPF quaternion0 -0.538670 -0.289530 0.776448 -0.152107 DOCKED: USER NEWDPF axisangle0 -0.545011 -0.292939 0.785589 -162.501855 DOCKED: USER NEWDPF quat0 -0.545011 -0.292939 0.785589 -162.501855 DOCKED: USER NEWDPF dihe0 -125.91 -176.09 -25.32 -31.55 -129.55 -157.70 175.54 3.61 2.84 2.24 148.33 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.890 28.295 20.410 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.894 29.535 18.097 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.550 29.714 19.338 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.407 30.160 16.950 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.243 28.118 19.190 -0.44 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.035 29.088 20.484 -0.31 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.741 28.733 18.040 -0.46 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.702 30.515 19.394 -0.37 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.554 30.952 17.025 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.200 31.130 18.245 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.013 27.277 19.068 -0.51 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.365 27.654 21.604 -0.30 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.168 26.775 22.325 -0.25 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.669 26.156 23.472 -0.32 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.570 26.467 21.906 -0.35 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.359 26.409 23.911 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.544 27.303 23.177 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.842 25.796 25.063 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.062 27.916 22.026 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.234 27.556 23.616 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.735 26.937 24.763 -0.29 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.537 26.058 25.485 -0.36 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.322 28.789 21.274 -0.17 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.469 28.425 20.995 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.311 28.462 22.931 -0.16 -0.33 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.597 28.102 21.998 -0.31 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.462 27.185 25.191 -0.05 +0.90 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.285 26.668 25.995 -0.32 -0.78 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -3.042 25.459 26.606 -0.31 +0.70 -0.357 OA DOCKED: ATOM 30 H UNK 0 -2.102 25.678 26.703 -0.06 -0.56 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.667 24.843 25.876 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.957 25.383 27.286 -0.14 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -5.026 23.449 25.965 -0.43 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.627 29.225 21.711 -0.16 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.580 29.051 21.698 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.455 30.765 20.625 -0.26 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.086 29.887 21.208 -0.24 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.746 30.002 15.613 -0.55 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.189 31.331 15.080 -0.52 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.683 29.364 14.574 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.320 31.910 18.301 -0.31 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.520 32.311 17.443 +0.21 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.047 31.559 15.906 -0.23 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.806 32.109 16.163 +0.25 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 141 of 250 Run: 141 Seed: 1933621613 590106417 [ Run 141 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.993 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.397 31.739 21.211 quatxyzw 0.140071 -0.401431 0.106644 0.898811 center -0.031 -0.021 0.194 ntor 11 -104.3678 -156.9817 -31.7194 156.5046 117.1334 -15.1764 -176.9187 -1.9298 180.0000 0.0644 -15.6175 State: -11.397 31.739 21.211 0.320 -0.916 0.243 51.996 -104.37 -156.98 -31.72 156.50 117.13 -15.18 -176.92 -1.93 180.00 0.06 -15.62 DOCKED: MODEL 141 DOCKED: USER Run = 141 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.50 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 108.99 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.78 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.59 kcal/mol DOCKED: USER Electrostatic Energy = -0.19 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.21 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.21 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.397133 31.738625 21.211153 DOCKED: USER NEWDPF quaternion0 0.140071 -0.401431 0.106644 0.898811 DOCKED: USER NEWDPF axisangle0 0.319551 -0.915804 0.243292 51.995649 DOCKED: USER NEWDPF quat0 0.319551 -0.915804 0.243292 51.995649 DOCKED: USER NEWDPF dihe0 -104.37 -156.98 -31.72 156.50 117.13 -15.18 -176.92 -1.93 180.00 0.06 -15.62 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.420 31.502 20.207 -0.43 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.574 30.999 18.150 -0.51 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.380 30.429 19.431 -0.39 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.643 30.739 17.133 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.612 32.064 18.947 -0.51 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.312 30.690 20.447 -0.31 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.695 31.815 17.925 -0.49 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.259 29.614 19.655 -0.34 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.533 29.928 17.375 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.342 29.365 18.633 -0.34 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.787 32.940 18.649 -0.29 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.380 31.764 21.267 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.623 31.138 21.244 -0.32 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.547 31.386 22.259 -0.09 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.006 30.193 20.149 +0.09 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.240 32.264 23.311 -0.30 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.975 32.900 23.333 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.159 32.525 24.339 -0.34 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.057 32.639 22.304 -0.23 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.668 33.778 24.385 -0.36 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.593 34.026 25.400 -0.36 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.836 33.400 25.378 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.819 33.223 22.272 -0.09 +0.40 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.199 32.839 22.910 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.392 34.485 24.502 -0.34 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.329 33.907 24.715 -0.53 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.294 34.881 26.422 -0.29 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.080 35.007 26.979 +0.20 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.735 33.650 26.373 -0.26 +0.86 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.533 33.117 26.231 -0.34 -0.71 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.512 31.878 24.358 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.421 30.347 24.467 -0.29 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.362 32.273 23.140 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.178 30.166 21.705 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.222 29.198 21.723 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.966 28.976 20.940 -0.20 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.583 27.996 21.350 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.805 31.320 15.759 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.976 30.233 14.686 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.647 32.257 15.384 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.253 28.571 18.851 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.670 28.540 18.078 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.633 29.677 16.380 -0.20 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.921 29.122 16.741 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 142 of 250 Run: 142 Seed: 1191321736 693798823 [ Run 142 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.006 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.768 30.820 21.126 quatxyzw 0.939534 -0.076978 -0.332505 -0.028133 center -0.031 -0.021 0.194 ntor 11 113.5339 -19.1945 -3.0855 161.7253 119.3127 -19.8283 -180.0000 -1.7782 -169.4029 -8.9129 162.9399 State: -11.768 30.820 21.126 0.940 -0.077 -0.333 -176.776 113.53 -19.19 -3.09 161.73 119.31 -19.83 -180.00 -1.78 -169.40 -8.91 162.94 DOCKED: MODEL 142 DOCKED: USER Run = 142 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.77 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.01 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -11.05 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.88 kcal/mol DOCKED: USER Electrostatic Energy = -0.18 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.95 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.95 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.768340 30.819996 21.126391 DOCKED: USER NEWDPF quaternion0 0.939534 -0.076978 -0.332505 -0.028133 DOCKED: USER NEWDPF axisangle0 0.939906 -0.077008 -0.332637 -176.775817 DOCKED: USER NEWDPF quat0 0.939906 -0.077008 -0.332637 -176.775817 DOCKED: USER NEWDPF dihe0 113.53 -19.19 -3.09 161.73 119.31 -19.83 -180.00 -1.78 -169.40 -8.91 162.94 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.768 30.585 21.215 -0.36 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.672 29.766 19.532 -0.43 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.547 30.799 19.121 -0.39 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.630 29.368 18.680 -0.45 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -9.907 29.568 21.620 -0.35 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.589 31.197 19.974 -0.31 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -8.866 29.161 20.785 -0.40 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.354 31.404 17.869 -0.31 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.453 29.980 17.439 -0.40 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -8.313 30.996 17.033 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.064 28.887 22.943 -0.32 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.849 31.006 22.090 -0.32 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.161 30.662 21.781 -0.15 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.203 31.064 22.618 -0.14 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -13.498 29.863 20.562 +1.28 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -13.944 31.815 23.776 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.608 32.164 24.089 -0.28 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -14.980 32.228 24.629 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.573 31.752 23.236 -0.24 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.349 32.915 25.247 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.390 33.317 26.084 -0.26 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.704 32.974 25.776 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.262 32.058 23.486 -0.07 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.071 33.005 23.416 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.007 33.328 25.660 -0.30 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.362 34.186 25.061 -0.57 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.138 34.049 27.209 -0.29 +0.58 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.871 33.940 27.838 -0.01 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.716 33.373 26.599 -0.28 +0.85 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.547 32.961 26.313 -0.37 -0.71 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.411 31.885 24.339 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.715 30.400 24.595 -0.41 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -16.823 32.272 22.909 -0.24 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -11.467 32.190 19.631 -0.27 +0.40 -0.359 OA DOCKED: ATOM 35 H UNK 0 -11.038 33.047 19.488 +0.15 -0.23 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.200 32.480 17.350 -0.27 -0.26 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.190 33.617 17.816 -0.36 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -6.676 28.279 19.072 -0.50 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.209 28.726 18.965 -0.50 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.898 26.992 18.261 -0.53 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -8.124 31.586 15.816 -0.27 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -7.379 31.192 15.338 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.436 29.589 16.616 -0.15 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.490 30.104 15.794 +0.16 -0.26 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 143 of 250 Run: 143 Seed: 1601739215 397019655 [ Run 143 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.284 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.462 31.240 21.259 quatxyzw 0.416248 -0.090429 0.886388 -0.181318 center -0.031 -0.021 0.194 ntor 11 -50.5421 39.0176 -153.5198 -34.0230 -89.1919 -148.9395 -161.5326 -25.0003 9.9680 -177.7893 -25.4079 State: -11.462 31.240 21.259 0.423 -0.092 0.901 -159.107 -50.54 39.02 -153.52 -34.02 -89.19 -148.94 -161.53 -25.00 9.97 -177.79 -25.41 DOCKED: MODEL 143 DOCKED: USER Run = 143 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.41 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 127.02 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.69 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.72 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.59 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.59 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.461631 31.240083 21.258822 DOCKED: USER NEWDPF quaternion0 0.416248 -0.090429 0.886388 -0.181318 DOCKED: USER NEWDPF axisangle0 0.423264 -0.091953 0.901328 -159.106976 DOCKED: USER NEWDPF quat0 0.423264 -0.091953 0.901328 -159.106976 DOCKED: USER NEWDPF dihe0 -50.54 39.02 -153.52 -34.02 -89.19 -148.94 -161.53 -25.00 9.97 -177.79 -25.41 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.441 31.537 21.392 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.230 31.886 23.529 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.897 32.346 23.640 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.113 32.068 24.606 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.753 31.084 21.282 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.015 32.163 22.563 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.643 31.257 22.343 +0.04 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.485 32.974 24.827 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.685 32.694 25.778 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.374 33.147 25.888 -0.30 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.249 30.408 20.043 -0.01 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.520 31.355 20.283 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.756 32.005 19.075 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.875 31.834 18.007 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.942 32.895 18.881 -0.48 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.745 31.009 18.134 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.506 30.348 19.362 -0.44 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.850 30.825 17.069 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.403 30.532 20.427 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.376 29.524 19.489 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.496 29.353 18.421 -0.38 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.731 30.002 17.212 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.224 29.921 21.638 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.272 30.534 22.387 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.038 28.797 20.714 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.787 27.594 20.724 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.398 28.549 18.544 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.671 27.677 18.874 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.866 29.828 16.173 -0.24 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.085 29.339 16.478 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -9.061 31.502 15.747 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.507 30.516 14.655 -0.62 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.816 32.276 15.285 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.714 32.587 22.612 -0.03 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.106 31.914 22.953 +0.14 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.130 33.486 25.044 -0.31 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.133 32.770 24.985 -0.26 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.536 31.600 24.535 -0.51 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.639 30.071 24.420 +0.03 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.312 32.272 23.391 -0.43 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.974 33.760 27.041 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.561 33.550 27.782 -0.20 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.549 32.870 26.819 -0.30 +0.80 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.033 32.937 27.640 -0.29 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 144 of 250 Run: 144 Seed: 1533033879 502246281 [ Run 144 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.651 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.290 27.866 21.286 quatxyzw -0.523413 -0.247878 0.798631 -0.163658 center -0.031 -0.021 0.194 ntor 11 -122.0380 -174.6655 -52.4780 -31.0149 -111.6887 -165.1480 -178.0684 16.8709 171.1509 -174.1879 149.2578 State: -7.290 27.866 21.286 -0.531 -0.251 0.810 -161.161 -122.04 -174.67 -52.48 -31.01 -111.69 -165.15 -178.07 16.87 171.15 -174.19 149.26 DOCKED: MODEL 144 DOCKED: USER Run = 144 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.33 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 144.96 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.61 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.36 kcal/mol DOCKED: USER Electrostatic Energy = -0.25 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.04 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.04 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.290237 27.865877 21.285763 DOCKED: USER NEWDPF quaternion0 -0.523413 -0.247878 0.798631 -0.163658 DOCKED: USER NEWDPF axisangle0 -0.530566 -0.251266 0.809546 -161.161397 DOCKED: USER NEWDPF quat0 -0.530566 -0.251266 0.809546 -161.161397 DOCKED: USER NEWDPF dihe0 -122.04 -174.67 -52.48 -31.01 -111.69 -165.15 -178.07 16.87 171.15 -174.19 149.26 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.950 28.319 20.424 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.052 29.468 18.109 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.613 29.752 19.377 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.614 30.050 16.962 -0.44 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.397 28.039 19.177 -0.45 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.050 29.170 20.523 -0.20 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.944 28.609 18.027 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.722 30.611 19.458 -0.36 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.716 30.900 17.062 -0.38 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.269 31.181 18.308 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.216 27.133 19.028 -0.44 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.374 27.724 21.618 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.159 26.913 22.433 -0.27 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.611 26.340 23.581 -0.31 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.594 26.634 22.114 -0.42 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.270 26.568 23.927 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.473 27.393 23.098 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.703 26.000 25.079 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.040 27.962 21.947 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.131 27.622 23.444 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.583 27.048 24.592 -0.28 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.368 26.237 25.408 -0.35 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.319 28.767 21.106 -0.17 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.528 28.336 20.750 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.223 28.457 22.656 -0.09 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.598 28.029 21.688 -0.39 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.280 27.272 24.930 -0.09 +0.87 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.175 27.185 25.892 -0.34 -0.72 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.825 25.682 26.529 -0.31 +0.74 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.875 25.879 26.562 -0.21 -0.62 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.508 25.121 25.991 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -6.184 23.966 25.236 -0.43 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.553 25.916 26.789 -0.37 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.550 29.408 21.776 -0.09 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.430 29.027 21.915 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.376 30.970 20.718 -0.19 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.114 30.198 21.326 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.054 29.780 15.597 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.277 28.326 15.154 -0.57 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.562 30.141 15.500 -0.15 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.345 32.017 18.389 -0.31 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.648 32.298 17.513 +0.21 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.256 31.463 15.943 -0.08 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.816 32.211 16.213 +0.26 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 145 of 250 Run: 145 Seed: 1150714459 293446614 [ Run 145 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.623 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.789 30.364 22.932 quatxyzw -0.298706 -0.415024 0.856670 -0.068173 center -0.031 -0.021 0.194 ntor 11 95.9598 41.7263 -155.9929 -20.6994 92.7639 -30.9453 169.8008 1.0765 173.5675 -6.9554 18.5468 State: -11.789 30.364 22.932 -0.299 -0.416 0.859 -172.182 95.96 41.73 -155.99 -20.70 92.76 -30.95 169.80 1.08 173.57 -6.96 18.55 DOCKED: MODEL 145 DOCKED: USER Run = 145 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.29 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 4.51 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.57 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.69 kcal/mol DOCKED: USER Electrostatic Energy = +0.12 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.05 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.05 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.789214 30.363568 22.932350 DOCKED: USER NEWDPF quaternion0 -0.298706 -0.415024 0.856670 -0.068173 DOCKED: USER NEWDPF axisangle0 -0.299402 -0.415991 0.858667 -172.181849 DOCKED: USER NEWDPF quat0 -0.299402 -0.415991 0.858667 -172.181849 DOCKED: USER NEWDPF dihe0 95.96 41.73 -155.99 -20.70 92.76 -30.95 169.80 1.08 173.57 -6.96 18.55 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.988 31.031 22.171 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.196 31.814 20.622 -0.38 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.339 31.634 22.018 -0.29 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.309 32.206 19.861 -0.43 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.846 31.208 20.797 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.226 31.243 22.777 -0.24 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.942 31.597 20.027 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.593 31.851 22.612 -0.12 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.548 32.416 20.469 -0.13 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.690 32.240 21.842 +0.00 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.536 30.992 20.109 -0.45 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.841 30.628 22.968 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.246 31.540 23.833 -0.18 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.145 31.158 24.600 -0.22 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.754 32.940 23.970 -0.39 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.626 29.856 24.512 -0.23 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.232 28.929 23.631 -0.23 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.518 29.455 25.275 -0.29 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.339 29.330 22.867 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.714 27.627 23.543 -0.23 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.613 27.244 24.310 -0.19 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.016 28.157 25.175 -0.22 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.968 28.478 22.000 -0.16 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.545 28.438 21.129 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -9.266 26.593 22.665 -0.24 -0.25 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.566 25.908 21.923 -0.26 +0.28 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -7.107 25.979 24.222 -0.17 +0.43 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.973 25.748 23.288 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.939 27.775 25.920 -0.14 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.675 26.875 25.672 +0.11 -0.33 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.840 30.402 26.220 -0.43 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.816 30.997 27.247 -0.50 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.097 31.527 25.482 -0.43 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.303 31.053 24.131 -0.14 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.150 31.863 24.640 +0.13 -0.32 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.848 31.693 24.045 -0.31 -0.40 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.246 32.337 24.901 -0.27 +0.51 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.207 32.412 18.378 -0.63 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.676 33.812 17.953 -0.61 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.969 31.335 17.589 -0.66 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.908 32.452 22.420 -0.33 +0.51 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.536 32.849 21.799 +0.17 -0.28 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.625 32.799 19.723 -0.37 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.386 32.913 20.317 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 146 of 250 Run: 146 Seed: 1459377507 1993161154 [ Run 146 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.227 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.723 30.517 22.842 quatxyzw 0.294350 0.418621 -0.858264 0.038705 center -0.031 -0.021 0.194 ntor 11 138.3558 -20.0222 -25.2802 -20.8826 113.4216 -21.8250 165.2923 19.9105 -179.9913 -4.4791 24.4551 State: -11.723 30.517 22.842 0.295 0.419 -0.859 175.564 138.36 -20.02 -25.28 -20.88 113.42 -21.82 165.29 19.91 -179.99 -4.48 24.46 DOCKED: MODEL 146 DOCKED: USER Run = 146 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.53 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 3.01 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.81 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.90 kcal/mol DOCKED: USER Electrostatic Energy = +0.09 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.41 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.41 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.722685 30.517355 22.841687 DOCKED: USER NEWDPF quaternion0 0.294350 0.418621 -0.858264 0.038705 DOCKED: USER NEWDPF axisangle0 0.294571 0.418935 -0.858907 175.563596 DOCKED: USER NEWDPF quat0 0.294571 0.418935 -0.858907 175.563596 DOCKED: USER NEWDPF dihe0 138.36 -20.02 -25.28 -20.88 113.42 -21.82 165.29 19.91 -179.99 -4.48 24.46 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.946 31.164 22.069 -0.33 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.168 31.803 20.474 -0.40 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.325 31.631 21.870 -0.30 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.288 32.122 19.691 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.791 31.333 20.695 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.204 31.312 22.652 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.894 31.650 19.903 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.599 31.783 22.441 -0.11 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.547 32.269 20.275 -0.33 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.702 32.101 21.648 +0.02 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.459 31.183 20.031 -0.36 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.792 30.835 22.889 -0.26 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.339 31.744 23.840 -0.18 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.231 31.434 24.630 -0.22 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -11.010 33.065 24.046 -0.41 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.563 30.208 24.479 -0.20 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.025 29.284 23.511 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.447 29.880 25.265 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.141 29.612 22.725 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.357 28.058 23.360 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.250 27.747 24.150 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.796 28.656 25.101 -0.24 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.634 28.760 21.774 -0.17 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.941 28.328 21.252 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.753 27.034 22.391 -0.27 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.612 27.178 21.179 -0.26 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.599 26.556 24.001 -0.10 +0.45 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.862 26.508 24.633 +0.14 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.711 28.345 25.868 -0.18 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.338 27.499 25.574 +0.05 -0.34 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.919 30.827 26.301 -0.46 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.947 31.109 27.408 -0.42 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.427 32.146 25.685 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.293 31.134 24.007 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.513 31.947 24.486 +0.14 -0.32 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.868 31.628 23.872 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.447 32.416 24.716 -0.26 +0.52 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.173 32.316 18.208 -0.61 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.657 33.705 17.764 -0.55 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.911 31.221 17.420 -0.54 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.940 32.251 22.204 -0.41 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.561 32.669 21.590 +0.19 -0.26 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.631 32.581 19.508 -0.43 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.322 32.948 20.085 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 147 of 250 Run: 147 Seed: 1958266045 559223875 [ Run 147 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.631 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.340 31.381 21.505 quatxyzw 0.078276 -0.371448 0.157231 0.911690 center -0.031 -0.021 0.194 ntor 11 -130.8215 180.0000 -12.4691 -175.9039 -114.6378 -167.8353 -176.0286 -9.7544 -165.1182 3.8201 -15.8577 State: -11.340 31.381 21.505 0.191 -0.904 0.383 48.520 -130.82 180.00 -12.47 -175.90 -114.64 -167.84 -176.03 -9.75 -165.12 3.82 -15.86 DOCKED: MODEL 147 DOCKED: USER Run = 147 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.40 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 129.17 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.68 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.58 kcal/mol DOCKED: USER Electrostatic Energy = -0.10 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.95 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.95 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.340408 31.380822 21.505063 DOCKED: USER NEWDPF quaternion0 0.078276 -0.371448 0.157231 0.911690 DOCKED: USER NEWDPF axisangle0 0.190508 -0.904030 0.382670 48.520222 DOCKED: USER NEWDPF quat0 0.190508 -0.904030 0.382670 48.520222 DOCKED: USER NEWDPF dihe0 -130.82 180.00 -12.47 -175.90 -114.64 -167.84 -176.03 -9.75 -165.12 3.82 -15.86 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.297 31.211 20.488 -0.40 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.340 30.597 18.568 -0.44 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.343 29.928 19.815 -0.40 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.356 30.279 17.619 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.295 31.870 19.261 -0.49 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.328 30.247 20.763 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.324 31.566 18.307 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.360 28.960 20.076 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.386 29.315 17.896 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.388 28.656 19.122 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.317 32.910 18.927 -0.44 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.313 31.532 21.477 -0.36 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.618 31.082 21.298 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.597 31.388 22.244 -0.07 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.012 30.271 20.105 -0.05 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.282 32.146 23.383 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.955 32.603 23.564 -0.30 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.255 32.463 24.344 -0.35 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.982 32.287 22.602 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.640 33.362 24.703 -0.32 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.619 33.667 25.649 -0.34 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.924 33.218 25.470 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.682 32.700 22.723 -0.03 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.304 32.519 23.596 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.301 33.882 24.985 -0.33 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.465 33.251 25.628 -0.29 +0.37 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.313 34.407 26.755 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.041 34.347 27.396 +0.16 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.876 33.523 26.399 -0.25 +0.89 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.545 32.821 26.421 -0.38 -0.70 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.675 32.005 24.195 -0.43 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.847 30.521 24.556 -0.46 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.229 32.275 22.787 -0.31 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.382 29.634 21.986 -0.19 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.614 29.827 22.545 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.274 28.211 21.331 -0.29 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.808 28.692 22.361 -0.17 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.313 30.959 16.283 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.607 29.989 15.128 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.977 31.681 16.042 -0.58 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.433 27.713 19.375 -0.23 +0.39 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.781 27.662 18.662 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.434 29.009 16.968 -0.13 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.765 28.442 17.388 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 148 of 250 Run: 148 Seed: 1309479693 762838204 [ Run 148 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.194 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.330 31.148 21.393 quatxyzw -0.379903 0.100522 -0.894929 0.211353 center -0.031 -0.021 0.194 ntor 11 -53.2822 37.2586 179.9254 -24.2712 116.7205 -17.3294 -160.1190 151.4024 6.1827 -161.8089 -23.5448 State: -11.330 31.148 21.393 -0.389 0.103 -0.916 155.597 -53.28 37.26 179.93 -24.27 116.72 -17.33 -160.12 151.40 6.18 -161.81 -23.54 DOCKED: MODEL 148 DOCKED: USER Run = 148 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.18 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 34.59 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.46 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.24 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.73 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.73 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.329754 31.148438 21.392842 DOCKED: USER NEWDPF quaternion0 -0.379903 0.100522 -0.894929 0.211353 DOCKED: USER NEWDPF axisangle0 -0.388684 0.102845 -0.915613 155.596707 DOCKED: USER NEWDPF quat0 -0.388684 0.102845 -0.915613 155.596707 DOCKED: USER NEWDPF dihe0 -53.28 37.26 179.93 -24.27 116.72 -17.33 -160.12 151.40 6.18 -161.81 -23.54 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.294 31.511 21.451 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.200 32.026 23.450 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.850 32.401 23.645 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.141 32.290 24.458 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.623 31.141 21.257 -0.32 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.910 32.137 22.637 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.570 31.396 22.250 -0.09 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.480 33.030 24.846 -0.30 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.755 32.915 25.644 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.427 33.285 25.838 -0.32 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.075 30.468 20.000 -0.23 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.313 31.243 20.413 -0.41 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.399 31.907 19.193 -0.49 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.460 31.654 18.193 -0.53 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.484 32.899 18.914 -0.45 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.421 30.733 18.401 -0.46 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.334 30.058 19.643 -0.41 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.468 30.466 17.406 -0.48 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.287 30.325 20.638 -0.35 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.294 29.137 19.851 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.355 28.884 18.851 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.441 29.547 17.630 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.255 29.705 21.858 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.261 30.325 22.602 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.115 28.387 21.096 -0.30 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.004 27.164 21.124 -0.26 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.346 27.986 19.053 -0.23 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.620 27.336 19.721 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.520 29.292 16.657 -0.04 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.896 28.617 16.970 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.519 31.153 16.073 -0.57 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.878 30.186 14.935 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.210 31.891 15.750 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.590 32.476 22.769 +0.05 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.447 33.432 22.837 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.113 33.459 25.147 -0.31 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.586 34.428 24.606 -0.49 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.583 31.913 24.296 -0.46 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.832 30.426 24.595 -0.45 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.125 32.271 22.903 -0.31 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.068 33.899 27.004 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.706 33.726 27.712 -0.10 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.675 33.171 26.619 -0.29 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.544 33.290 26.199 -0.32 -0.73 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 149 of 250 Run: 149 Seed: 806960193 290682939 [ Run 149 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.783 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.412 31.428 21.277 quatxyzw 0.092048 -0.412356 0.113416 0.899236 center -0.031 -0.021 0.194 ntor 11 -77.1879 -15.0241 -13.7395 -44.3254 -43.9917 141.2066 -39.1200 -11.7180 -161.0416 173.3993 -27.9802 State: -11.412 31.428 21.277 0.210 -0.943 0.259 51.884 -77.19 -15.02 -13.74 -44.33 -43.99 141.21 -39.12 -11.72 -161.04 173.40 -27.98 DOCKED: MODEL 149 DOCKED: USER Run = 149 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.68 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 79.63 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.97 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.00 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.82 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.82 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.412379 31.427979 21.276960 DOCKED: USER NEWDPF quaternion0 0.092048 -0.412356 0.113416 0.899236 DOCKED: USER NEWDPF axisangle0 0.210414 -0.942608 0.259260 51.884222 DOCKED: USER NEWDPF quat0 0.210414 -0.942608 0.259260 51.884222 DOCKED: USER NEWDPF dihe0 -77.19 -15.02 -13.74 -44.33 -43.99 141.21 -39.12 -11.72 -161.04 173.40 -27.98 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.453 31.277 20.257 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.647 30.851 18.148 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.478 30.165 19.375 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.736 30.627 17.104 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.621 31.952 19.050 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.389 30.390 20.418 -0.35 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.724 31.741 18.003 -0.50 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.401 29.276 19.521 -0.41 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.671 29.740 17.267 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.504 29.065 18.473 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.748 32.911 18.837 -0.45 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.392 31.501 21.344 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.734 31.174 21.175 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.640 31.387 22.215 -0.04 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.247 30.594 19.895 -0.21 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.213 31.929 23.439 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.847 32.261 23.609 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.110 32.150 24.495 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.950 32.040 22.552 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.420 32.802 24.832 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.326 33.015 25.872 -0.29 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.669 32.689 25.705 -0.34 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.619 32.340 22.657 +0.06 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.062 31.561 22.808 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.033 33.179 25.111 -0.29 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.514 34.191 24.646 -0.54 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.911 33.543 27.061 -0.26 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.616 33.447 27.722 -0.22 -0.39 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.547 32.902 26.726 -0.31 +0.80 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.060 32.992 27.560 -0.24 -0.43 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.567 31.817 24.362 -0.48 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.845 30.323 24.593 -0.40 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.143 32.260 23.008 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.277 29.757 21.627 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.410 30.349 22.382 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.137 28.518 20.745 -0.32 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.038 28.507 21.295 -0.21 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.874 31.328 15.785 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.910 32.856 15.941 -0.41 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -10.103 30.845 14.997 -0.52 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.458 28.199 18.614 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.074 28.241 19.502 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.790 29.526 16.247 -0.10 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.027 29.034 16.596 +0.21 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 150 of 250 Run: 150 Seed: 971218168 1855462086 [ Run 150 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.950 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.117 27.801 21.256 quatxyzw -0.521041 -0.251015 0.801464 -0.152195 center -0.031 -0.021 0.194 ntor 11 -127.7508 179.5025 -54.9602 -24.1473 -119.1044 -169.9174 179.8686 25.8529 -179.8425 18.3391 147.9601 State: -7.117 27.801 21.256 -0.527 -0.254 0.811 -162.492 -127.75 179.50 -54.96 -24.15 -119.10 -169.92 179.87 25.85 -179.84 18.34 147.96 DOCKED: MODEL 150 DOCKED: USER Run = 150 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.84 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 61.25 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.12 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.79 kcal/mol DOCKED: USER Electrostatic Energy = -0.33 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.83 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.83 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.116960 27.801332 21.256318 DOCKED: USER NEWDPF quaternion0 -0.521041 -0.251015 0.801464 -0.152195 DOCKED: USER NEWDPF axisangle0 -0.527183 -0.253974 0.810911 -162.491666 DOCKED: USER NEWDPF quat0 -0.527183 -0.253974 0.810911 -162.491666 DOCKED: USER NEWDPF dihe0 -127.75 179.50 -54.96 -24.15 -119.10 -169.92 179.87 25.85 -179.84 18.34 147.96 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.787 28.256 20.391 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.916 29.361 18.068 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.484 29.641 19.333 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.492 29.920 16.916 -0.44 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.228 27.980 19.146 -0.45 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.908 29.081 20.484 -0.28 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.788 28.528 17.992 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.613 30.474 19.408 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.614 30.745 17.010 -0.35 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.173 31.022 18.254 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.026 27.100 19.004 -0.44 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.198 27.683 21.589 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.971 26.883 22.425 -0.25 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.410 26.331 23.577 -0.31 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.407 26.591 22.124 -0.42 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.067 26.572 23.907 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.281 27.387 23.057 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.487 26.026 25.063 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.862 27.934 21.902 -0.31 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -2.938 27.628 23.387 -0.26 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.377 27.076 24.539 -0.25 -0.21 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.149 26.276 25.376 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.153 28.728 21.041 -0.16 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.318 28.330 20.754 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.041 28.454 22.577 -0.02 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.344 27.992 21.677 -0.52 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.071 27.313 24.861 +0.30 +0.90 -0.357 OA DOCKED: ATOM 28 H UNK 0 -0.965 27.281 25.827 -0.31 -0.77 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.594 25.742 26.501 -0.31 +0.78 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.671 26.034 26.578 -0.26 -0.71 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.278 25.159 25.997 -0.52 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.770 23.871 25.317 -0.53 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.462 25.912 26.626 -0.43 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.413 29.316 21.735 -0.09 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.328 29.016 21.840 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.276 30.827 20.665 -0.21 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.062 30.074 21.236 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.925 29.654 15.553 -0.55 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.036 30.806 15.059 -0.48 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -9.020 29.348 14.518 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.269 31.833 18.328 -0.30 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.559 32.126 17.452 +0.20 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.167 31.287 15.886 -0.24 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.628 32.106 16.134 +0.23 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 151 of 250 Run: 151 Seed: 1697438817 1225834687 [ Run 151 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.794 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.374 31.527 21.273 quatxyzw -0.122368 0.435431 -0.088224 -0.887492 center -0.031 -0.021 0.194 ntor 11 -70.7352 25.0618 -175.6920 -52.1330 -33.2361 35.9758 42.9362 2.2414 180.0000 3.5137 -25.1165 State: -11.374 31.527 21.273 -0.266 0.945 -0.191 -54.880 -70.74 25.06 -175.69 -52.13 -33.24 35.98 42.94 2.24 180.00 3.51 -25.12 DOCKED: MODEL 151 DOCKED: USER Run = 151 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.06 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 227.52 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.34 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.39 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.45 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.45 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.373989 31.527186 21.273373 DOCKED: USER NEWDPF quaternion0 -0.122368 0.435431 -0.088224 -0.887492 DOCKED: USER NEWDPF axisangle0 -0.265542 0.944899 -0.191449 -54.880424 DOCKED: USER NEWDPF quat0 -0.265542 0.944899 -0.191449 -54.880424 DOCKED: USER NEWDPF dihe0 -70.74 25.06 -175.69 -52.13 -33.24 35.98 42.94 2.24 180.00 3.51 -25.12 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.468 31.341 20.263 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.771 30.959 18.057 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.483 30.326 19.289 -0.44 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.914 30.759 16.963 -0.50 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.752 31.964 19.050 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.341 30.528 20.381 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.910 31.775 17.954 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.344 29.511 19.391 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.786 29.946 17.084 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.502 29.322 18.295 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.951 32.844 18.882 -0.49 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.350 31.541 21.400 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.660 31.073 21.349 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.511 31.262 22.439 -0.06 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.194 30.362 20.146 +0.03 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.062 31.922 23.594 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.730 32.398 23.644 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -14.905 32.122 24.698 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.887 32.199 22.540 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.281 33.058 24.800 -0.30 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.132 33.248 25.889 -0.31 -0.18 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.442 32.780 25.839 -0.32 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.590 32.636 22.530 +0.18 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.944 31.916 22.585 +0.26 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.925 33.588 24.954 -0.32 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.690 34.789 25.066 -0.38 +0.38 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.696 33.892 27.011 -0.28 +0.57 -0.357 OA DOCKED: ATOM 28 H UNK 0 -12.015 34.541 26.768 -0.02 -0.35 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.268 32.971 26.907 -0.36 +0.75 -0.357 OA DOCKED: ATOM 30 H UNK 0 -14.740 33.041 27.718 -0.32 -0.43 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.325 31.638 24.692 -0.50 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.417 30.110 24.561 +0.01 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.164 32.315 23.596 -0.33 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.114 29.942 21.598 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.395 30.493 22.345 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.957 28.812 20.618 -0.27 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.751 27.601 20.655 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -9.178 31.406 15.636 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.503 30.377 14.543 -0.62 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.015 32.306 15.188 -0.57 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.396 28.528 18.395 -0.24 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.587 27.702 18.863 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.958 29.754 16.016 -0.24 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.256 29.135 16.278 +0.19 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 152 of 250 Run: 152 Seed: 1031559499 1413813033 [ Run 152 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.097 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.459 31.274 21.280 quatxyzw 0.413999 -0.079288 0.889194 -0.177912 center -0.031 -0.021 0.194 ntor 11 107.1482 -17.9437 -30.0290 -38.5328 -91.5875 -154.1138 -157.3782 -32.3154 8.7232 180.0000 -24.0450 State: -11.459 31.274 21.280 0.421 -0.081 0.904 -159.504 107.15 -17.94 -30.03 -38.53 -91.59 -154.11 -157.38 -32.32 8.72 180.00 -24.05 DOCKED: MODEL 152 DOCKED: USER Run = 152 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.37 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 135.18 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.65 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.70 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.44 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.44 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.458984 31.274318 21.280011 DOCKED: USER NEWDPF quaternion0 0.413999 -0.079288 0.889194 -0.177912 DOCKED: USER NEWDPF axisangle0 0.420710 -0.080573 0.903610 -159.503686 DOCKED: USER NEWDPF quat0 0.420710 -0.080573 0.903610 -159.503686 DOCKED: USER NEWDPF dihe0 107.15 -17.94 -30.03 -38.53 -91.59 -154.11 -157.38 -32.32 8.72 180.00 -24.05 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.443 31.558 21.405 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.244 31.918 23.531 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.919 32.400 23.637 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.133 32.105 24.601 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.748 31.082 21.299 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.031 32.212 22.566 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.643 31.261 22.355 +0.03 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.520 33.056 24.813 -0.30 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.719 32.759 25.762 -0.35 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.416 33.235 25.868 -0.31 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.229 30.376 20.072 +0.01 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.516 31.370 20.302 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.744 32.017 19.091 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.857 31.840 18.028 -0.49 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.927 32.910 18.887 -0.48 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.730 31.014 18.164 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.499 30.357 19.396 -0.44 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.828 30.825 17.105 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.402 30.546 20.455 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.372 29.530 19.532 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.485 29.353 18.470 -0.38 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.712 30.000 17.258 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.231 29.937 21.670 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.426 28.989 21.652 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.043 28.806 20.762 -0.27 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.680 27.829 21.147 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.390 28.548 18.602 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.928 28.488 17.749 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.841 29.820 16.224 -0.24 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.033 29.394 16.551 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -9.030 31.498 15.780 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.442 30.505 14.682 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.791 32.293 15.338 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.737 32.657 22.611 -0.06 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.125 32.014 22.999 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.175 33.593 25.024 -0.31 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.175 32.880 25.074 -0.26 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.549 31.613 24.535 -0.51 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.626 30.085 24.393 +0.03 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.347 32.291 23.410 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.029 33.875 27.011 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.575 33.619 27.768 -0.16 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.589 32.939 26.799 -0.30 +0.81 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.087 32.913 27.631 -0.29 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 153 of 250 Run: 153 Seed: 1887229392 344856407 [ Run 153 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.517 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.415 31.424 21.320 quatxyzw 0.089973 -0.405145 0.106793 0.903525 center -0.031 -0.021 0.194 ntor 11 -86.0699 -146.3625 -7.4295 -47.3625 -91.6582 -150.8186 174.1045 -11.0456 -169.8074 1.3822 -26.1063 State: -11.415 31.424 21.320 0.210 -0.945 0.249 50.749 -86.07 -146.36 -7.43 -47.36 -91.66 -150.82 174.10 -11.05 -169.81 1.38 -26.11 DOCKED: MODEL 153 DOCKED: USER Run = 153 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.44 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 119.93 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.72 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.78 kcal/mol DOCKED: USER Electrostatic Energy = +0.06 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.79 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.79 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.414784 31.424009 21.319540 DOCKED: USER NEWDPF quaternion0 0.089973 -0.405145 0.106793 0.903525 DOCKED: USER NEWDPF axisangle0 0.209955 -0.945419 0.249204 50.749204 DOCKED: USER NEWDPF quat0 0.209955 -0.945419 0.249204 50.749204 DOCKED: USER NEWDPF dihe0 -86.07 -146.36 -7.43 -47.36 -91.66 -150.82 174.10 -11.05 -169.81 1.38 -26.11 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.438 31.282 20.298 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.593 30.895 18.215 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.435 30.202 19.438 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.663 30.691 17.183 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.595 31.964 19.094 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.365 30.406 20.469 -0.35 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.679 31.773 18.059 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.349 29.325 19.593 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.590 29.816 17.356 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.433 29.134 18.558 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.731 32.911 18.871 -0.46 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.396 31.484 21.371 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.724 31.106 21.193 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.648 31.299 22.220 +0.05 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.200 30.491 19.915 -0.17 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.255 31.871 23.441 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.904 32.255 23.621 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.172 32.073 24.484 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.988 32.054 22.577 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.512 32.828 24.842 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.436 33.020 25.869 -0.29 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.764 32.643 25.692 -0.34 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.670 32.405 22.693 -0.01 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.106 31.676 22.993 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.142 33.259 25.130 -0.29 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.177 32.504 25.048 -0.22 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.054 33.579 27.055 -0.26 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.717 33.379 27.736 -0.26 -0.40 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.661 32.837 26.700 -0.30 +0.82 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.189 32.908 27.545 -0.24 -0.43 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.614 31.685 24.341 -0.49 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.811 30.161 24.374 -0.18 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.250 32.274 23.071 -0.37 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.265 29.764 21.674 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.715 30.239 22.315 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.095 28.560 20.815 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.886 29.094 21.902 -0.17 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.789 31.402 15.868 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.026 30.428 14.703 -0.58 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.575 32.297 15.572 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.379 28.279 18.709 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.869 28.189 17.890 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.691 29.622 16.348 -0.17 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.932 29.128 16.702 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 154 of 250 Run: 154 Seed: 515422025 921548464 [ Run 154 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.106 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.002 27.830 20.664 quatxyzw 0.840913 -0.192270 0.505672 -0.013896 center -0.031 -0.021 0.194 ntor 11 -118.7137 -162.8488 -29.8585 -23.7593 -125.1716 -175.2741 -118.7211 1.9262 5.8178 -6.9575 148.7624 State: -6.002 27.830 20.664 0.841 -0.192 0.506 -178.408 -118.71 -162.85 -29.86 -23.76 -125.17 -175.27 -118.72 1.93 5.82 -6.96 148.76 DOCKED: MODEL 154 DOCKED: USER Run = 154 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.87 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 57.90 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.15 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.89 kcal/mol DOCKED: USER Electrostatic Energy = -0.26 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.95 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.95 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.002090 27.829671 20.664326 DOCKED: USER NEWDPF quaternion0 0.840913 -0.192270 0.505672 -0.013896 DOCKED: USER NEWDPF axisangle0 0.840994 -0.192289 0.505721 -178.407640 DOCKED: USER NEWDPF quat0 0.840994 -0.192289 0.505721 -178.407640 DOCKED: USER NEWDPF dihe0 -118.71 -162.85 -29.86 -23.76 -125.17 -175.27 -118.72 1.93 5.82 -6.96 148.76 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.319 27.643 21.628 -0.30 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.296 26.442 23.953 -0.33 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.484 27.315 23.191 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.771 25.849 25.112 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.119 26.784 22.377 -0.25 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -5.011 27.907 22.033 -0.30 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.612 26.187 23.532 -0.32 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.169 27.569 23.612 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.461 26.113 25.514 -0.36 -0.19 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.662 26.972 24.767 -0.29 -0.21 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.528 26.475 21.978 -0.39 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.854 28.263 20.428 -0.38 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.229 28.049 19.203 -0.44 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.739 28.643 18.047 -0.46 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -5.010 27.192 19.082 -0.50 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.882 29.457 18.103 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.516 29.674 19.349 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.407 30.062 16.950 -0.47 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.990 29.069 20.502 -0.30 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.659 30.488 19.405 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.168 31.081 18.249 -0.41 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.544 30.868 17.023 -0.40 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.560 29.240 21.734 -0.14 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.473 28.919 21.781 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.389 30.775 20.641 -0.24 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -11.095 29.942 21.204 -0.24 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.278 31.874 18.304 -0.31 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.450 32.253 17.425 +0.19 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -10.047 31.454 15.899 -0.24 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.814 32.000 16.133 +0.24 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.768 29.865 15.607 -0.55 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.129 31.156 15.073 -0.51 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.754 29.295 14.574 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.273 28.759 21.255 -0.16 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.430 28.380 20.966 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.247 28.455 22.898 -0.17 -0.33 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.556 28.075 21.956 -0.34 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.594 24.919 25.953 -0.51 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.665 25.372 27.420 -0.17 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -5.095 23.467 25.871 -0.50 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.383 27.221 25.177 -0.04 +0.91 -0.357 OA DOCKED: ATOM 42 H UNK 0 -0.843 26.417 25.177 -0.24 -0.80 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.958 25.535 26.644 -0.31 +0.72 -0.357 OA DOCKED: ATOM 44 H UNK 0 -2.051 25.860 26.778 -0.11 -0.57 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 155 of 250 Run: 155 Seed: 232706121 2006723572 [ Run 155 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.156 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.225 28.251 22.257 quatxyzw -0.920672 0.229978 -0.315364 0.004292 center -0.031 -0.021 0.194 ntor 11 -105.6523 -164.1236 -18.4908 -20.5265 -106.6985 -158.5214 169.1066 14.1788 167.2743 -179.8943 -37.1664 State: -7.225 28.251 22.257 -0.921 0.230 -0.315 179.508 -105.65 -164.12 -18.49 -20.53 -106.70 -158.52 169.11 14.18 167.27 -179.89 -37.17 DOCKED: MODEL 155 DOCKED: USER Run = 155 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.70 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.28 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.98 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.47 kcal/mol DOCKED: USER Electrostatic Energy = -0.51 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.18 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.18 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.225335 28.250768 22.256879 DOCKED: USER NEWDPF quaternion0 -0.920672 0.229978 -0.315364 0.004292 DOCKED: USER NEWDPF axisangle0 -0.920681 0.229980 -0.315367 179.508215 DOCKED: USER NEWDPF quat0 -0.920681 0.229980 -0.315367 179.508215 DOCKED: USER NEWDPF dihe0 -105.65 -164.12 -18.49 -20.53 -106.70 -158.52 169.11 14.18 167.27 -179.89 -37.17 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -7.156 27.939 23.238 -0.25 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.382 26.438 24.817 -0.33 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.881 27.403 23.912 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.483 25.696 25.599 -0.43 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.650 26.990 24.129 -0.26 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -5.780 28.144 23.130 -0.24 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.770 26.244 24.914 -0.33 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.493 27.596 23.815 -0.31 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.107 25.902 25.489 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.613 26.851 24.599 -0.23 -0.20 +0.114 A DOCKED: ATOM 11 C UNK 0 -9.118 26.740 24.275 -0.33 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -8.078 28.713 22.425 -0.23 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -9.124 29.402 23.032 -0.22 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.012 30.147 22.256 -0.22 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -9.330 29.369 24.513 -0.25 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.865 30.213 20.861 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.801 29.512 20.244 -0.38 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -10.750 30.957 20.065 -0.43 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.917 28.768 21.040 -0.26 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.654 29.578 18.849 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -9.542 30.323 18.073 -0.30 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -10.589 31.012 18.680 -0.36 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -6.869 28.070 20.502 -0.20 +0.40 -0.359 OA DOCKED: ATOM 24 H UNK 0 -6.140 28.638 20.212 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -7.590 28.891 18.114 -0.38 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -6.423 29.275 18.123 -0.29 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -9.400 30.385 16.716 -0.25 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -10.029 31.032 16.354 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -11.454 31.736 17.913 -0.24 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -11.248 31.600 16.975 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -11.894 31.714 20.672 -0.45 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -11.450 32.589 21.854 -0.24 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -13.043 30.787 21.101 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -5.355 29.090 22.237 -0.14 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -4.948 28.712 21.443 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.872 28.567 22.912 +0.16 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -2.887 28.442 21.690 -0.13 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -4.966 24.664 26.575 -0.54 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.717 23.517 25.882 -0.47 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -5.838 25.276 27.683 +0.13 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.264 27.041 24.506 -0.16 +0.80 -0.357 OA DOCKED: ATOM 42 H UNK 0 -0.786 26.572 25.206 -0.29 -0.82 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.239 25.178 26.255 -0.27 +0.85 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.365 25.603 26.215 -0.18 -0.79 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 156 of 250 Run: 156 Seed: 805023644 152397050 [ Run 156 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.395 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.666 30.308 22.557 quatxyzw -0.585525 0.273456 -0.031415 0.762493 center -0.031 -0.021 0.194 ntor 11 -122.0734 -168.0171 -30.4588 -7.9346 118.1898 -9.3438 -178.1839 2.0944 -9.3001 179.8132 25.7979 State: -11.666 30.308 22.557 -0.905 0.423 -0.049 80.631 -122.07 -168.02 -30.46 -7.93 118.19 -9.34 -178.18 2.09 -9.30 179.81 25.80 DOCKED: MODEL 156 DOCKED: USER Run = 156 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.66 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.41 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.94 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.02 kcal/mol DOCKED: USER Electrostatic Energy = +0.07 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.45 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.45 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.666028 30.308081 22.556609 DOCKED: USER NEWDPF quaternion0 -0.585525 0.273456 -0.031415 0.762493 DOCKED: USER NEWDPF axisangle0 -0.904989 0.422654 -0.048555 80.631086 DOCKED: USER NEWDPF quat0 -0.904989 0.422654 -0.048555 80.631086 DOCKED: USER NEWDPF dihe0 -122.07 -168.02 -30.46 -7.93 118.19 -9.34 -178.18 2.09 -9.30 179.81 25.80 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.806 30.774 22.883 -0.27 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.575 30.139 24.469 -0.20 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.051 29.211 23.513 -0.22 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.459 29.808 25.253 -0.30 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -10.338 31.689 23.824 -0.18 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.167 29.544 22.728 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.230 31.374 24.612 -0.22 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.396 27.977 23.370 -0.22 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -6.822 28.576 25.099 -0.23 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.289 27.663 24.158 -0.18 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.994 33.018 24.020 -0.40 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.959 31.109 22.064 -0.33 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.814 31.235 20.686 -0.40 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -12.918 31.557 19.896 -0.45 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.493 31.035 20.013 -0.44 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.182 31.755 20.475 -0.40 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -14.328 31.627 21.877 -0.29 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.303 32.080 19.694 -0.47 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -13.207 31.303 22.657 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -15.592 31.825 22.456 -0.10 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -16.695 32.146 21.666 +0.00 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -16.552 32.273 20.287 -0.32 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -13.285 31.164 24.017 -0.13 +0.50 -0.359 OA DOCKED: ATOM 24 H UNK 0 -13.928 30.495 24.296 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -15.850 31.716 23.893 -0.29 -0.39 +0.236 C DOCKED: ATOM 26 O UNK 0 -15.966 30.636 24.467 -0.29 +0.49 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -17.924 32.341 22.229 -0.41 +0.48 -0.357 OA DOCKED: ATOM 28 H UNK 0 -18.552 32.629 21.546 +0.20 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -17.636 32.590 19.522 -0.41 +0.38 -0.357 OA DOCKED: ATOM 30 H UNK 0 -18.334 32.958 20.085 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.198 32.229 18.205 -0.61 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -15.764 33.572 17.716 -0.58 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -15.870 31.067 17.456 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.673 28.688 21.788 -0.16 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.045 28.486 21.078 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.807 26.949 22.412 -0.27 -0.26 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.502 26.990 21.223 -0.24 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -6.917 30.759 26.279 -0.46 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.939 31.066 27.384 -0.44 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.409 32.065 25.648 -0.54 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.651 26.463 24.018 -0.11 +0.44 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.932 26.362 24.659 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -5.737 28.261 25.864 -0.18 +0.55 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.411 27.386 25.592 +0.07 -0.34 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 157 of 250 Run: 157 Seed: 1028194319 825748601 [ Run 157 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.059 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.657 30.321 22.555 quatxyzw 0.597083 -0.273503 0.036827 -0.753214 center -0.031 -0.021 0.194 ntor 11 136.4305 -2.2556 -178.6918 -4.2468 120.3276 -20.3775 176.9477 4.2198 -4.4443 -180.0000 25.9504 State: -11.657 30.321 22.555 0.908 -0.416 0.056 -82.261 136.43 -2.26 -178.69 -4.25 120.33 -20.38 176.95 4.22 -4.44 -180.00 25.95 DOCKED: MODEL 157 DOCKED: USER Run = 157 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.75 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.10 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -11.03 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.03 kcal/mol DOCKED: USER Electrostatic Energy = -0.00 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.03 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.03 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.657425 30.320752 22.555295 DOCKED: USER NEWDPF quaternion0 0.597083 -0.273503 0.036827 -0.753214 DOCKED: USER NEWDPF axisangle0 0.907731 -0.415800 0.055987 -82.260884 DOCKED: USER NEWDPF quat0 0.907731 -0.415800 0.055987 -82.260884 DOCKED: USER NEWDPF dihe0 136.43 -2.26 -178.69 -4.25 120.33 -20.38 176.95 4.22 -4.44 -180.00 25.95 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.808 30.791 22.903 -0.27 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.585 30.150 24.496 -0.21 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.036 29.239 23.512 -0.22 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.472 29.815 25.284 -0.30 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -10.364 31.688 23.872 -0.20 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.148 29.575 22.724 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.260 31.370 24.663 -0.23 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.361 28.019 23.345 -0.22 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -6.815 28.597 25.105 -0.23 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.258 27.701 24.137 -0.18 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -11.042 33.002 24.095 -0.40 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.957 31.130 22.080 -0.32 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.801 31.290 20.707 -0.40 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -12.901 31.615 19.913 -0.45 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.470 31.124 20.043 -0.39 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.173 31.783 20.483 -0.40 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -14.331 31.620 21.881 -0.29 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.290 32.111 19.699 -0.46 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -13.213 31.292 22.664 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -15.603 31.787 22.451 -0.11 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -16.703 32.112 21.657 +0.01 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -16.548 32.273 20.283 -0.33 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -13.304 31.121 24.020 -0.13 +0.50 -0.359 OA DOCKED: ATOM 24 H UNK 0 -13.840 31.800 24.456 +0.13 -0.33 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -15.874 31.641 23.883 -0.30 -0.39 +0.236 C DOCKED: ATOM 26 O UNK 0 -15.762 32.571 24.678 -0.26 +0.54 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -17.940 32.277 22.212 -0.42 +0.48 -0.357 OA DOCKED: ATOM 28 H UNK 0 -17.844 32.558 23.138 +0.15 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -17.628 32.593 19.515 -0.43 +0.38 -0.357 OA DOCKED: ATOM 30 H UNK 0 -18.316 32.992 20.071 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.173 32.297 18.215 -0.62 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -15.642 33.690 17.766 -0.55 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -15.923 31.207 17.433 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.631 28.736 21.756 -0.17 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.982 28.535 21.066 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.746 27.010 22.357 -0.28 -0.26 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.604 27.176 21.148 -0.26 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -6.955 30.747 26.339 -0.47 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.992 31.007 27.444 -0.43 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.465 32.079 25.748 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.600 26.515 23.973 -0.10 +0.44 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.840 26.441 24.568 +0.14 -0.30 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -5.733 28.279 25.874 -0.18 +0.55 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.371 27.432 25.561 +0.06 -0.34 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 158 of 250 Run: 158 Seed: 286013532 420157897 [ Run 158 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -12.385 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.323 29.801 23.533 quatxyzw -0.658069 0.148169 0.053077 0.736325 center -0.031 -0.021 0.194 ntor 11 43.9085 113.8908 130.7042 -28.1976 44.1345 132.9810 -53.8094 -2.3555 -157.8155 165.8684 -158.1215 State: -11.323 29.801 23.533 -0.973 0.219 0.078 85.161 43.91 113.89 130.70 -28.20 44.13 132.98 -53.81 -2.36 -157.82 165.87 -158.12 DOCKED: MODEL 158 DOCKED: USER Run = 158 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -5.21 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 151.09 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -8.49 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -8.42 kcal/mol DOCKED: USER Electrostatic Energy = -0.07 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.89 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.89 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.322530 29.800893 23.532967 DOCKED: USER NEWDPF quaternion0 -0.658069 0.148169 0.053077 0.736325 DOCKED: USER NEWDPF axisangle0 -0.972571 0.218982 0.078444 85.161457 DOCKED: USER NEWDPF quat0 -0.972571 0.218982 0.078444 85.161457 DOCKED: USER NEWDPF dihe0 43.91 113.89 130.70 -28.20 44.13 132.98 -53.81 -2.36 -157.82 165.87 -158.12 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.421 30.276 23.695 -0.23 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.814 29.571 24.471 -0.23 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.509 28.781 23.524 -0.22 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -6.513 29.206 24.848 -0.31 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -9.738 31.054 24.626 -0.24 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -9.811 29.147 23.148 -0.23 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -8.443 30.704 25.012 -0.25 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -7.881 27.647 22.984 -0.24 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -5.904 28.076 24.301 -0.22 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -6.586 27.298 23.370 -0.20 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.356 32.272 25.236 -0.37 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.768 30.646 23.296 -0.25 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -12.811 30.552 24.213 -0.27 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.106 30.906 23.834 -0.28 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.585 30.075 25.612 -0.26 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.375 31.361 22.533 -0.18 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.314 31.456 21.601 -0.34 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.673 31.720 22.136 -0.12 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.017 31.096 21.999 -0.29 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -13.582 31.911 20.300 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -14.878 32.265 19.922 -0.34 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -15.921 32.171 20.838 -0.14 -0.13 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.950 31.168 21.143 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.368 30.395 21.192 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -12.558 32.046 19.263 -0.39 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -12.678 32.810 18.308 -0.34 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -15.139 32.705 18.656 -0.31 +0.43 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.327 33.068 18.265 +0.16 -0.27 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -17.185 32.517 20.460 -0.75 +0.37 -0.357 OA DOCKED: ATOM 30 H UNK 0 -17.173 32.842 19.545 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.830 31.634 23.086 -0.44 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.952 32.886 23.968 +0.18 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -16.770 30.372 23.962 -0.30 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.533 28.422 22.237 -0.19 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.997 28.975 21.591 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.510 26.765 22.000 -0.28 -0.25 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.436 25.540 22.062 -0.20 +0.27 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.735 30.012 25.846 -0.26 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -6.559 30.331 27.103 +0.27 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -5.175 31.307 25.236 -0.14 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -5.974 26.197 22.843 -0.13 +0.42 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.523 25.404 22.931 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -4.637 27.728 24.671 -0.15 +0.53 -0.357 OA DOCKED: ATOM 44 H UNK 0 -4.399 26.902 24.217 +0.14 -0.31 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 159 of 250 Run: 159 Seed: 1591906936 1927761902 [ Run 159 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.119 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.968 27.671 21.548 quatxyzw 0.528447 0.284703 -0.789210 0.129753 center -0.031 -0.021 0.194 ntor 11 -133.1812 168.9384 -28.3831 -34.3663 -101.6984 -155.7504 -174.1751 -2.7542 13.3235 -3.4288 156.4627 State: -6.968 27.671 21.548 0.533 0.287 -0.796 165.089 -133.18 168.94 -28.38 -34.37 -101.70 -155.75 -174.18 -2.75 13.32 -3.43 156.46 DOCKED: MODEL 159 DOCKED: USER Run = 159 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.54 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 102.27 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.82 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.55 kcal/mol DOCKED: USER Electrostatic Energy = -0.26 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.30 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.30 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.968141 27.671388 21.548432 DOCKED: USER NEWDPF quaternion0 0.528447 0.284703 -0.789210 0.129753 DOCKED: USER NEWDPF axisangle0 0.532952 0.287130 -0.795939 165.089378 DOCKED: USER NEWDPF quat0 0.532952 0.287130 -0.795939 165.089378 DOCKED: USER NEWDPF dihe0 -133.18 168.94 -28.38 -34.37 -101.70 -155.75 -174.18 -2.75 13.32 -3.43 156.46 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.630 28.177 20.715 -0.36 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.722 29.291 18.379 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.363 29.490 19.624 -0.41 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.280 29.854 17.220 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -5.998 27.981 19.489 -0.43 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.804 28.926 20.782 -0.24 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.540 28.534 18.329 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.545 30.246 19.674 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.456 30.603 17.289 -0.36 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.087 30.799 18.513 -0.31 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -4.737 27.184 19.375 -0.49 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.059 27.600 21.920 -0.30 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.743 26.592 22.594 -0.24 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.199 26.035 23.752 -0.33 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.062 26.078 22.111 -0.27 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -4.964 26.478 24.251 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.270 27.504 23.565 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.403 25.929 25.415 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.831 28.053 22.401 -0.29 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.034 27.947 24.063 -0.35 -0.11 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.491 27.390 25.221 -0.38 -0.22 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.174 26.382 25.896 -0.39 -0.21 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.207 29.046 21.695 -0.05 +0.44 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.265 28.873 21.543 +0.15 -0.27 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.237 29.000 23.431 +0.16 -0.35 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.260 28.760 22.725 -0.15 +0.40 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.290 27.823 25.707 -0.23 +0.90 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.089 27.358 26.536 -0.21 -0.75 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.636 25.844 27.028 -0.32 +0.76 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.730 26.170 27.144 -0.22 -0.64 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.102 24.843 26.178 -0.55 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.753 25.366 27.468 -0.10 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -4.167 23.665 26.497 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.379 29.084 22.015 -0.16 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.144 28.507 22.156 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.285 30.512 20.909 -0.26 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.842 29.626 21.553 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.636 29.673 15.877 -0.54 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.268 31.015 15.225 -0.53 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.508 28.841 14.923 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.235 31.537 18.562 -0.28 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.554 31.765 17.676 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -9.991 31.149 16.158 -0.26 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.823 31.594 16.395 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 160 of 250 Run: 160 Seed: 685204085 256911139 [ Run 160 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.910 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.479 31.497 21.334 quatxyzw 0.106578 -0.420153 0.092112 0.896453 center -0.031 -0.021 0.194 ntor 11 -44.9944 -12.4169 -9.6799 -48.3827 -37.3958 26.8424 -1.8497 4.0139 179.9202 6.0643 -24.4175 State: -11.479 31.497 21.334 0.241 -0.948 0.208 52.609 -44.99 -12.42 -9.68 -48.38 -37.40 26.84 -1.85 4.01 179.92 6.06 -24.42 DOCKED: MODEL 160 DOCKED: USER Run = 160 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.32 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 146.19 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.61 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.64 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.30 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.30 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.478866 31.496847 21.334383 DOCKED: USER NEWDPF quaternion0 0.106578 -0.420153 0.092112 0.896453 DOCKED: USER NEWDPF axisangle0 0.240506 -0.948130 0.207862 52.608687 DOCKED: USER NEWDPF quat0 0.240506 -0.948130 0.207862 52.608687 DOCKED: USER NEWDPF dihe0 -44.99 -12.42 -9.68 -48.38 -37.40 26.84 -1.85 4.01 179.92 6.06 -24.42 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.536 31.337 20.317 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.761 30.981 18.169 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.530 30.314 19.396 -0.44 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.865 30.793 17.105 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.764 31.993 19.110 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.427 30.503 20.459 -0.33 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.883 31.817 18.043 -0.48 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.408 29.479 19.522 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.755 29.959 17.249 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.527 29.303 18.454 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.942 32.895 18.917 -0.47 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.459 31.523 21.424 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.768 31.064 21.317 -0.28 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.658 31.240 22.377 +0.06 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.261 30.376 20.083 +0.06 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.249 31.879 23.559 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.917 32.346 23.666 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.131 32.065 24.634 -0.41 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.035 32.159 22.590 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.507 32.984 24.848 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.397 33.161 25.908 -0.29 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.707 32.702 25.802 -0.34 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.735 32.588 22.636 -0.07 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.104 31.929 22.312 +0.20 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.155 33.503 25.061 -0.31 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.764 34.559 24.571 -0.41 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.999 33.783 27.057 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.640 33.599 27.764 -0.17 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.571 32.880 26.842 -0.29 +0.80 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.070 32.993 27.665 -0.26 -0.43 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.553 31.591 24.567 -0.51 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.649 30.065 24.406 +0.03 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.347 32.292 23.454 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.257 29.885 21.669 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.497 30.446 22.421 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.080 28.744 20.745 -0.29 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.053 27.517 20.795 -0.28 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -9.067 31.476 15.785 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.427 30.484 14.667 -0.61 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.849 32.318 15.374 -0.58 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.438 28.489 18.577 -0.24 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.380 28.096 19.460 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.889 29.780 16.209 -0.24 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.223 29.122 16.473 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 161 of 250 Run: 161 Seed: 1880894457 1183354128 [ Run 161 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.221 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.529 31.249 21.308 quatxyzw -0.401050 0.097642 -0.890762 0.190181 center -0.031 -0.021 0.194 ntor 11 -60.4996 42.3613 -154.7745 -34.2063 108.1610 -16.6105 -167.2952 118.2801 9.0055 -170.6867 -26.1502 State: -11.529 31.249 21.308 -0.409 0.099 -0.907 158.073 -60.50 42.36 -154.77 -34.21 108.16 -16.61 -167.30 118.28 9.01 -170.69 -26.15 DOCKED: MODEL 161 DOCKED: USER Run = 161 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.00 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 46.38 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.29 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.08 kcal/mol DOCKED: USER Electrostatic Energy = -0.21 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.93 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.93 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.528571 31.249302 21.307724 DOCKED: USER NEWDPF quaternion0 -0.401050 0.097642 -0.890762 0.190181 DOCKED: USER NEWDPF axisangle0 -0.408505 0.099457 -0.907321 158.073348 DOCKED: USER NEWDPF quat0 -0.408505 0.099457 -0.907321 158.073348 DOCKED: USER NEWDPF dihe0 -60.50 42.36 -154.77 -34.21 108.16 -16.61 -167.30 118.28 9.01 -170.69 -26.15 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.504 31.568 21.410 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.352 31.962 23.489 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -13.012 32.391 23.642 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.264 32.165 24.537 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.823 31.146 21.258 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.102 32.187 22.594 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.741 31.341 22.291 +0.11 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.624 33.011 24.841 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.859 32.782 25.722 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.542 33.205 25.873 -0.31 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.294 30.480 20.005 -0.04 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.553 31.364 20.330 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.745 32.006 19.110 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.835 31.813 18.070 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.913 32.910 18.873 -0.48 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.720 30.975 18.238 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.527 30.323 19.480 -0.44 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.796 30.770 17.202 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.452 30.529 20.515 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.412 29.485 19.648 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.502 29.292 18.608 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.693 29.934 17.387 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.318 29.926 21.737 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.226 30.557 22.466 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.120 28.765 20.888 -0.27 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.827 27.572 20.911 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.420 28.476 18.771 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.711 27.617 19.120 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.800 29.738 16.375 -0.24 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.033 29.245 16.709 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.959 31.436 15.869 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.362 30.442 14.768 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.699 32.210 15.448 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.794 32.580 22.683 -0.14 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.679 33.541 22.634 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.266 33.491 25.100 -0.30 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.806 34.500 24.570 -0.40 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.694 31.729 24.422 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.842 30.201 24.480 -0.26 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.368 32.279 23.155 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.165 33.810 27.038 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.825 33.689 27.736 -0.13 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.752 32.979 26.736 -0.28 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.462 33.559 26.413 -0.28 -0.73 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 162 of 250 Run: 162 Seed: 1916050810 1781216904 [ Run 162 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.784 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -9.442 29.845 25.593 quatxyzw -0.097794 -0.388731 -0.853190 0.333753 center -0.031 -0.021 0.194 ntor 11 -136.5563 175.0436 -61.9994 -53.1287 128.2191 -142.4755 165.5559 10.7113 -14.0854 -3.6001 -170.0498 State: -9.442 29.845 25.593 -0.104 -0.412 -0.905 141.007 -136.56 175.04 -62.00 -53.13 128.22 -142.48 165.56 10.71 -14.09 -3.60 -170.05 DOCKED: MODEL 162 DOCKED: USER Run = 162 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.53 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 3.02 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.81 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.72 kcal/mol DOCKED: USER Electrostatic Energy = -0.09 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.97 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.97 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -9.441860 29.844898 25.592720 DOCKED: USER NEWDPF quaternion0 -0.097794 -0.388731 -0.853190 0.333753 DOCKED: USER NEWDPF axisangle0 -0.103742 -0.412376 -0.905087 141.006586 DOCKED: USER NEWDPF quat0 -0.103742 -0.412376 -0.905087 141.006586 DOCKED: USER NEWDPF dihe0 -136.56 175.04 -62.00 -53.13 128.22 -142.48 165.56 10.71 -14.09 -3.60 -170.05 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.366 29.858 25.133 -0.24 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -12.663 31.475 25.138 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -11.379 32.069 25.088 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -13.801 32.296 25.140 -0.36 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.628 29.273 25.183 -0.31 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.242 31.246 25.086 -0.22 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.770 30.075 25.185 -0.35 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -11.273 33.468 25.042 -0.36 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -13.676 33.685 25.094 -0.33 -0.17 +0.108 A DOCKED: ATOM 10 C UNK 0 -12.414 34.271 25.044 -0.38 -0.17 +0.114 A DOCKED: ATOM 11 C UNK 0 -11.804 27.788 25.234 -0.41 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -9.181 29.016 25.129 -0.21 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -8.709 28.482 26.324 -0.31 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -7.572 27.674 26.325 -0.35 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -9.391 28.750 27.628 -0.37 -0.05 +0.031 C DOCKED: ATOM 16 C UNK 0 -6.892 27.389 25.130 -0.28 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -7.373 27.933 23.915 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -5.746 26.578 25.114 -0.31 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -8.519 28.744 23.932 -0.18 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -6.694 27.649 22.719 -0.25 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -5.556 26.840 22.721 -0.24 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -5.083 26.305 23.916 -0.27 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -9.031 29.298 22.790 -0.13 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.049 28.683 22.042 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -7.107 28.161 21.412 -0.25 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.818 27.519 20.641 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -4.895 26.565 21.558 -0.05 +0.39 -0.357 OA DOCKED: ATOM 28 H UNK 0 -3.939 26.529 21.730 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -3.970 25.518 23.908 +0.01 +0.53 -0.357 OA DOCKED: ATOM 30 H UNK 0 -3.887 25.080 23.046 +0.30 -0.29 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.196 25.980 26.375 -0.41 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -3.680 26.195 26.506 -0.32 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -5.534 24.486 26.504 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.975 31.763 25.039 -0.14 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -8.844 32.390 24.312 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -9.995 34.181 24.987 +0.03 -0.28 +0.236 C DOCKED: ATOM 37 O UNK 0 -9.088 33.981 25.791 -0.68 +0.32 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.183 31.714 25.190 -0.50 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.034 32.133 23.981 -0.43 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.912 32.063 26.498 -0.30 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.310 35.631 24.997 -0.31 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.161 36.050 24.798 -0.34 -0.44 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -14.787 34.478 25.094 -0.23 +0.65 -0.357 OA DOCKED: ATOM 44 H UNK 0 -14.517 35.388 24.887 -0.17 -0.42 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 163 of 250 Run: 163 Seed: 390530826 1103018420 [ Run 163 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.914 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.371 31.530 21.213 quatxyzw 0.391945 0.017432 0.904468 -0.167370 center -0.031 -0.021 0.194 ntor 11 122.1539 -8.1162 -26.7361 -42.0779 -98.2738 -154.7979 172.1581 -169.6666 4.1433 -179.1053 -14.0570 State: -11.371 31.530 21.213 0.398 0.018 0.917 -160.730 122.15 -8.12 -26.74 -42.08 -98.27 -154.80 172.16 -169.67 4.14 -179.11 -14.06 DOCKED: MODEL 163 DOCKED: USER Run = 163 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.47 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 114.36 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.75 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.58 kcal/mol DOCKED: USER Electrostatic Energy = -0.17 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.16 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.16 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.370967 31.529505 21.213058 DOCKED: USER NEWDPF quaternion0 0.391945 0.017432 0.904468 -0.167370 DOCKED: USER NEWDPF axisangle0 0.397553 0.017682 0.917409 -160.730143 DOCKED: USER NEWDPF quat0 0.397553 0.017682 0.917409 -160.730143 DOCKED: USER NEWDPF dihe0 122.15 -8.12 -26.74 -42.08 -98.27 -154.80 172.16 -169.67 4.14 -179.11 -14.06 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.381 31.728 21.277 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.268 32.262 23.289 -0.30 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -13.000 32.889 23.324 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.200 32.539 24.302 -0.32 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.630 31.112 21.242 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.069 32.611 22.311 -0.24 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.567 31.376 22.241 -0.07 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.701 33.774 24.372 -0.36 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.885 33.422 25.336 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.638 34.039 25.371 -0.36 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.004 30.159 20.151 +0.16 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.410 31.450 20.232 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.562 32.028 18.976 -0.51 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.633 31.763 17.969 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.708 32.938 18.663 -0.29 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.538 30.917 18.208 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.384 30.330 19.487 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.594 30.640 17.207 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.329 30.607 20.488 -0.32 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.289 29.483 19.726 -0.36 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.360 29.219 18.719 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.511 29.797 17.462 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.233 30.069 21.743 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.226 29.100 21.744 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.039 28.826 21.010 -0.24 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.602 27.786 21.345 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.297 28.394 18.951 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.767 28.312 18.140 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.599 29.531 16.483 -0.12 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.797 29.156 16.880 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.714 31.236 15.836 -0.58 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.993 30.172 14.762 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.478 32.065 15.452 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.826 33.186 22.291 -0.11 +0.40 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.191 32.744 22.873 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.421 34.474 24.501 -0.35 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.360 33.886 24.695 -0.51 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.558 31.902 24.308 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.481 30.374 24.454 -0.32 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.379 32.274 23.063 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.348 34.901 26.389 -0.29 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.120 35.069 26.949 +0.20 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.797 33.688 26.316 -0.26 +0.87 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.534 33.060 26.230 -0.35 -0.71 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 164 of 250 Run: 164 Seed: 25551248 113109977 [ Run 164 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -13.971 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.158 28.665 22.147 quatxyzw 0.191157 0.703461 0.679702 0.081282 center -0.031 -0.021 0.194 ntor 11 130.3853 33.0124 180.0000 2.0306 116.7356 -21.8314 -175.7288 -2.2647 5.8259 177.9286 28.8232 State: -7.158 28.665 22.147 0.192 0.706 0.682 170.675 130.39 33.01 180.00 2.03 116.74 -21.83 -175.73 -2.26 5.83 177.93 28.82 DOCKED: MODEL 164 DOCKED: USER Run = 164 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -6.87 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 9.14 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.16 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.20 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.82 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.82 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.157616 28.664638 22.146967 DOCKED: USER NEWDPF quaternion0 0.191157 0.703461 0.679702 0.081282 DOCKED: USER NEWDPF axisangle0 0.191792 0.705797 0.681958 170.675442 DOCKED: USER NEWDPF quat0 0.191792 0.705797 0.681958 170.675442 DOCKED: USER NEWDPF dihe0 130.39 33.01 180.00 2.03 116.74 -21.83 -175.73 -2.26 5.83 177.93 28.82 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -7.902 28.095 22.578 -0.28 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -10.308 28.528 23.962 -0.25 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -10.008 29.290 22.808 -0.28 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -11.514 28.757 24.643 -0.28 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -8.196 27.345 23.714 -0.25 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.802 29.061 22.128 -0.25 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.391 27.559 24.402 -0.27 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -10.925 30.259 22.369 -0.28 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -12.413 29.724 24.193 -0.02 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -12.120 30.474 23.057 -0.20 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -7.258 26.299 24.229 -0.35 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.657 27.865 21.865 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.688 27.445 20.539 -0.28 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -5.495 27.223 19.850 -0.30 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -7.978 27.220 19.816 -0.11 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -4.255 27.419 20.479 -0.37 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.225 27.846 21.829 -0.35 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -3.046 27.199 19.801 -0.37 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.434 28.065 22.506 -0.27 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -2.985 28.043 22.458 -0.23 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -1.792 27.820 21.769 -0.25 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -1.822 27.400 20.443 -0.13 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -5.469 28.480 23.811 -0.13 +0.47 -0.359 OA DOCKED: ATOM 24 H UNK 0 -4.909 27.948 24.396 +0.13 -0.31 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.844 28.482 23.847 -0.26 -0.36 +0.236 C DOCKED: ATOM 26 O UNK 0 -2.221 27.837 24.688 -0.30 +0.52 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -0.587 28.009 22.382 -0.32 +0.49 -0.357 OA DOCKED: ATOM 28 H UNK 0 -0.691 27.897 23.342 +0.16 -0.36 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -0.652 27.183 19.777 -0.60 +0.33 -0.357 OA DOCKED: ATOM 30 H UNK 0 0.041 26.936 20.410 +0.32 -0.17 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -3.026 26.744 18.372 -0.62 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -2.491 25.310 18.227 -0.55 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -2.230 27.700 17.469 -0.52 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.457 29.766 21.006 -0.02 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.060 29.619 20.262 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.712 31.099 21.189 -0.19 -0.28 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.711 30.649 20.045 -0.30 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -11.877 27.974 25.870 -0.30 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -10.853 28.158 27.001 -0.49 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -12.071 26.479 25.569 -0.51 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.012 31.415 22.629 -0.14 +0.45 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.752 31.515 23.246 +0.12 -0.29 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -13.585 29.939 24.859 -0.21 +0.51 -0.357 OA DOCKED: ATOM 44 H UNK 0 -14.058 30.667 24.422 +0.12 -0.32 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 165 of 250 Run: 165 Seed: 43231494 2122165700 [ Run 165 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.724 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -5.906 27.793 20.344 quatxyzw 0.854276 -0.191889 0.478116 -0.069253 center -0.031 -0.021 0.194 ntor 11 -118.8463 -162.5905 -29.3955 -11.9823 -129.9864 180.0000 -169.0971 5.2358 -5.6821 -180.0000 147.1733 State: -5.906 27.793 20.344 0.856 -0.192 0.479 -172.058 -118.85 -162.59 -29.40 -11.98 -129.99 180.00 -169.10 5.24 -5.68 -180.00 147.17 DOCKED: MODEL 165 DOCKED: USER Run = 165 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.38 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 132.47 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.66 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.18 kcal/mol DOCKED: USER Electrostatic Energy = -0.48 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.06 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.06 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -5.906418 27.793424 20.344380 DOCKED: USER NEWDPF quaternion0 0.854276 -0.191889 0.478116 -0.069253 DOCKED: USER NEWDPF axisangle0 0.856332 -0.192350 0.479267 -172.057873 DOCKED: USER NEWDPF quat0 0.856332 -0.192350 0.479267 -172.057873 DOCKED: USER NEWDPF dihe0 -118.85 -162.59 -29.40 -11.98 -129.99 180.00 -169.10 5.24 -5.68 -180.00 147.17 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.151 27.702 21.343 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -4.997 26.638 23.672 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.210 27.402 22.778 -0.31 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.406 26.113 24.832 -0.37 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.926 26.951 22.222 -0.23 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -4.802 27.926 21.619 -0.32 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.354 26.422 23.380 -0.31 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -2.853 27.617 23.071 -0.20 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.056 26.337 25.107 -0.29 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.281 27.088 24.228 -0.07 -0.20 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.375 26.688 21.963 -0.41 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.754 28.252 20.140 -0.39 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.223 27.933 18.893 -0.46 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.798 28.459 17.736 -0.42 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -5.037 27.033 18.752 -0.39 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.913 29.309 17.811 -0.47 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.451 29.633 19.079 -0.44 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.502 29.847 16.656 -0.44 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.861 29.095 20.233 -0.32 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.566 30.483 19.154 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.141 31.009 17.996 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.611 30.691 16.749 -0.35 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.337 29.371 21.487 -0.08 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.253 29.084 21.619 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.199 30.880 20.413 -0.23 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.880 30.109 21.086 -0.26 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.224 31.838 18.069 -0.28 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.452 32.152 17.179 +0.22 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -10.178 31.211 15.623 -0.24 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.782 31.930 15.865 +0.27 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.966 29.536 15.290 -0.55 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.593 30.807 14.510 +0.14 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.938 28.676 14.467 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.092 28.672 20.717 -0.17 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.258 28.258 20.451 +0.14 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -1.954 28.392 22.214 +0.27 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.297 27.883 21.309 -0.71 +0.32 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.199 25.299 25.812 -0.50 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.743 24.005 25.185 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.345 26.105 26.444 -0.46 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -0.963 27.299 24.513 -0.14 +0.82 -0.357 OA DOCKED: ATOM 42 H UNK 0 -0.655 26.730 25.234 -0.32 -0.84 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.488 25.825 26.237 -0.27 +0.80 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.575 26.152 26.299 -0.25 -0.73 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 166 of 250 Run: 166 Seed: 1707482157 956275634 [ Run 166 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.736 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.269 27.799 21.252 quatxyzw 0.526467 0.276650 -0.786881 0.164666 center -0.031 -0.021 0.194 ntor 11 -127.9519 -178.4407 21.4580 -17.0021 -116.1122 -161.5421 -179.9835 12.5587 0.7646 -173.1012 149.8095 State: -7.269 27.799 21.252 0.534 0.280 -0.798 161.044 -127.95 -178.44 21.46 -17.00 -116.11 -161.54 -179.98 12.56 0.76 -173.10 149.81 DOCKED: MODEL 166 DOCKED: USER Run = 166 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.45 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 117.37 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.74 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.46 kcal/mol DOCKED: USER Electrostatic Energy = -0.27 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.00 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.00 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.269307 27.799333 21.252376 DOCKED: USER NEWDPF quaternion0 0.526467 0.276650 -0.786881 0.164666 DOCKED: USER NEWDPF axisangle0 0.533753 0.280479 -0.797772 161.044334 DOCKED: USER NEWDPF quat0 0.533753 0.280479 -0.797772 161.044334 DOCKED: USER NEWDPF dihe0 -127.95 -178.44 21.46 -17.00 -116.11 -161.54 -179.98 12.56 0.76 -173.10 149.81 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.918 28.305 20.424 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.988 29.547 18.143 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.588 29.753 19.408 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.534 30.175 17.013 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.327 28.102 19.180 -0.44 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.041 29.124 20.538 -0.26 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.857 28.719 18.046 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.718 30.580 19.505 -0.36 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.658 30.994 17.128 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.249 31.197 18.371 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.122 27.231 19.016 -0.51 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.359 27.661 21.601 -0.30 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.141 26.783 22.346 -0.25 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.609 26.162 23.476 -0.32 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.556 26.478 21.968 -0.38 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.287 26.412 23.876 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.492 27.305 23.119 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.736 25.797 25.012 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.043 27.920 21.984 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.169 27.554 23.519 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.637 26.934 24.650 -0.26 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.419 26.056 25.395 -0.35 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.324 28.792 21.211 -0.17 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.467 28.438 20.932 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.265 28.459 22.806 -0.14 -0.33 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.549 28.089 21.879 -0.35 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.352 27.178 25.040 -0.05 +0.89 -0.357 OA DOCKED: ATOM 28 H UNK 0 -0.906 26.337 25.233 -0.22 -0.80 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.892 25.455 26.500 -0.31 +0.73 -0.357 OA DOCKED: ATOM 30 H UNK 0 -2.026 25.845 26.700 -0.13 -0.58 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.539 24.845 25.849 -0.52 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.742 25.361 27.282 -0.31 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -4.925 23.436 25.875 -0.30 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.577 29.285 21.787 -0.13 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.479 28.938 21.863 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.413 30.858 20.763 -0.22 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.096 30.019 21.344 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.933 29.990 15.651 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.133 28.563 15.117 -0.46 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.442 30.364 15.619 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.347 32.003 18.466 -0.31 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.615 32.347 17.601 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.183 31.603 16.024 -0.23 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.819 32.277 16.318 +0.24 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 167 of 250 Run: 167 Seed: 2046142314 251764378 [ Run 167 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.064 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.389 31.443 21.410 quatxyzw -0.091855 0.387796 -0.118089 -0.909523 center -0.031 -0.021 0.194 ntor 11 112.8718 -16.6555 -3.6386 -180.0000 -47.0931 12.0154 179.9337 3.5643 -170.3983 4.8047 -22.7425 State: -11.389 31.443 21.410 -0.221 0.933 -0.284 -49.121 112.87 -16.66 -3.64 -180.00 -47.09 12.02 179.93 3.56 -170.40 4.80 -22.74 DOCKED: MODEL 167 DOCKED: USER Run = 167 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.93 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 52.72 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.21 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.11 kcal/mol DOCKED: USER Electrostatic Energy = -0.10 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.85 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.85 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.388859 31.443269 21.409830 DOCKED: USER NEWDPF quaternion0 -0.091855 0.387796 -0.118089 -0.909523 DOCKED: USER NEWDPF axisangle0 -0.220988 0.932979 -0.284104 -49.121023 DOCKED: USER NEWDPF quat0 -0.220988 0.932979 -0.284104 -49.121023 DOCKED: USER NEWDPF dihe0 112.87 -16.66 -3.64 -180.00 -47.09 12.02 179.93 3.56 -170.40 4.80 -22.74 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.375 31.285 20.390 -0.41 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.459 30.841 18.385 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.358 30.164 19.623 -0.41 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.494 30.608 17.392 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.477 31.951 19.171 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.323 30.398 20.615 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.525 31.731 18.175 -0.53 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.291 29.274 19.833 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.441 29.721 17.618 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.340 29.054 18.836 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.590 32.911 18.891 -0.46 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.371 31.518 21.424 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.681 31.093 21.229 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.640 31.314 22.217 +0.03 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.103 30.396 19.974 -0.18 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.300 31.963 23.415 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.966 32.395 23.612 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.253 32.194 24.420 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.014 32.164 22.607 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.626 33.044 24.810 -0.30 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.585 33.265 25.799 -0.32 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.896 32.840 25.605 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.710 32.558 22.741 -0.06 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.600 33.521 22.745 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.278 33.530 25.113 -0.31 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.795 34.524 24.577 -0.40 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.254 33.898 26.963 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.900 33.668 27.652 -0.13 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.828 33.063 26.576 -0.29 +0.87 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.535 32.402 26.504 -0.36 -0.63 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.679 31.758 24.257 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.833 30.232 24.354 -0.26 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.297 32.271 22.946 -0.37 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.277 29.773 21.832 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.401 30.379 22.578 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.095 28.525 21.075 -0.29 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.389 27.337 21.188 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.560 31.299 16.063 -0.57 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.851 30.321 14.913 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.286 32.105 15.763 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.305 28.187 19.039 -0.23 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.715 28.147 18.273 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.508 29.498 16.648 -0.13 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.893 28.813 16.963 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 168 of 250 Run: 168 Seed: 1280825813 715699729 [ Run 168 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.241 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.982 27.699 21.684 quatxyzw -0.525476 -0.282489 0.790569 -0.138113 center -0.031 -0.021 0.194 ntor 11 -133.6114 178.1013 -24.3610 -46.5084 -113.3016 -162.3034 -180.0000 3.1143 10.6560 2.9171 158.0881 State: -6.982 27.699 21.684 -0.531 -0.285 0.798 -164.123 -133.61 178.10 -24.36 -46.51 -113.30 -162.30 -180.00 3.11 10.66 2.92 158.09 DOCKED: MODEL 168 DOCKED: USER Run = 168 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.45 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 117.77 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.73 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.43 kcal/mol DOCKED: USER Electrostatic Energy = -0.31 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.51 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.51 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.982356 27.698956 21.683792 DOCKED: USER NEWDPF quaternion0 -0.525476 -0.282489 0.790569 -0.138113 DOCKED: USER NEWDPF axisangle0 -0.530561 -0.285223 0.798219 -164.122672 DOCKED: USER NEWDPF quat0 -0.530561 -0.285223 0.798219 -164.122672 DOCKED: USER NEWDPF dihe0 -133.61 178.10 -24.36 -46.51 -113.30 -162.30 -180.00 3.11 10.66 2.92 158.09 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.647 28.204 20.849 -0.35 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.750 29.346 18.532 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.374 29.547 19.786 -0.37 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.314 29.923 17.383 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.032 28.007 19.615 -0.42 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.810 28.969 20.934 -0.20 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.579 28.573 18.464 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.546 30.319 19.853 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.478 30.687 17.468 -0.37 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.093 30.885 18.701 -0.36 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -4.783 27.194 19.482 -0.48 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.070 27.613 22.045 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.744 26.587 22.702 -0.28 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.195 26.016 23.851 -0.34 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.058 26.069 22.210 -0.28 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -4.963 26.464 24.356 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.280 27.508 23.687 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.398 25.901 25.511 -0.41 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.846 28.070 22.533 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.048 27.955 24.193 -0.35 -0.11 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.499 27.384 25.342 -0.38 -0.22 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.172 26.359 26.000 -0.38 -0.21 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.232 29.081 21.843 -0.02 +0.44 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.288 28.923 21.695 +0.14 -0.27 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.262 29.026 23.578 +0.09 -0.36 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.388 28.812 22.741 -0.09 +0.40 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.303 27.822 25.834 -0.23 +0.92 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.067 27.301 26.620 -0.21 -0.77 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.629 25.808 27.123 -0.33 +0.75 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.675 25.984 27.143 -0.23 -0.66 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.085 24.796 26.256 -0.56 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.685 25.278 27.586 -0.04 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -4.157 23.594 26.498 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.369 29.128 22.174 -0.14 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.234 28.701 22.261 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.268 30.587 21.098 -0.21 -0.28 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.926 29.730 21.682 -0.24 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.688 29.740 16.031 -0.55 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.168 31.064 15.449 -0.55 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.643 29.063 15.036 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.231 31.638 18.767 -0.29 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.506 31.950 17.893 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.020 31.246 16.347 -0.26 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.790 31.778 16.609 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 169 of 250 Run: 169 Seed: 1451369379 353902921 [ Run 169 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.241 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.731 30.432 22.850 quatxyzw 0.296240 0.404214 -0.864061 0.047440 center -0.031 -0.021 0.194 ntor 11 120.2821 -10.1262 -23.8631 -12.9164 126.9511 -12.4598 168.2115 27.7799 -180.0000 -11.0108 24.8627 State: -11.731 30.432 22.850 0.297 0.405 -0.865 174.562 120.28 -10.13 -23.86 -12.92 126.95 -12.46 168.21 27.78 -180.00 -11.01 24.86 DOCKED: MODEL 169 DOCKED: USER Run = 169 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.60 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.70 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.88 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.97 kcal/mol DOCKED: USER Electrostatic Energy = +0.09 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.36 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.36 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.731066 30.432385 22.849771 DOCKED: USER NEWDPF quaternion0 0.296240 0.404214 -0.864061 0.047440 DOCKED: USER NEWDPF axisangle0 0.296574 0.404670 -0.865035 174.561708 DOCKED: USER NEWDPF quat0 0.296574 0.404670 -0.865035 174.561708 DOCKED: USER NEWDPF dihe0 120.28 -10.13 -23.86 -12.92 126.95 -12.46 168.21 27.78 -180.00 -11.01 24.86 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.945 31.065 22.063 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.166 31.719 20.472 -0.41 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.313 31.586 21.872 -0.27 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.284 32.047 19.690 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.798 31.196 20.685 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.194 31.259 22.653 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.901 31.521 19.893 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.578 31.784 22.450 -0.11 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.534 32.239 20.281 -0.32 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.680 32.109 21.659 +0.01 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.477 30.997 20.013 -0.45 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.792 30.728 22.882 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.314 31.646 23.812 -0.17 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.207 31.327 24.600 -0.22 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.956 32.984 23.998 -0.40 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.566 30.085 24.468 -0.21 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.053 29.153 23.521 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.451 29.749 25.252 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.168 29.489 22.737 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.412 27.910 23.389 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.305 27.592 24.177 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.826 28.509 25.108 -0.23 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.685 28.629 21.806 -0.16 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.051 28.389 21.114 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.835 26.877 22.442 -0.27 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.545 26.911 21.248 -0.23 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.681 26.385 24.047 -0.12 +0.44 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.954 26.325 24.689 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.743 28.191 25.873 -0.18 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.314 27.397 25.514 +0.07 -0.34 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.896 30.704 26.267 -0.45 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.910 31.029 27.375 -0.45 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.381 32.001 25.623 -0.54 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.275 31.116 24.012 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.670 31.882 24.454 +0.13 -0.32 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.839 31.670 23.886 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.536 32.551 24.688 -0.26 +0.52 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.178 32.201 18.201 -0.61 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.779 33.528 17.711 -0.58 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.812 31.021 17.448 -0.57 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.910 32.303 22.221 -0.43 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.539 32.679 21.588 +0.19 -0.26 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.617 32.559 19.515 -0.42 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.240 33.069 20.060 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 170 of 250 Run: 170 Seed: 911381606 1403196951 [ Run 170 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.128 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.489 31.472 21.341 quatxyzw 0.099441 -0.413192 0.107738 0.898764 center -0.031 -0.021 0.194 ntor 11 -100.7353 -158.4205 -6.5641 130.8631 -126.6011 180.0000 172.5712 -8.3477 -170.7221 4.3469 -24.2454 State: -11.489 31.472 21.341 0.227 -0.942 0.246 52.008 -100.74 -158.42 -6.56 130.86 -126.60 180.00 172.57 -8.35 -170.72 4.35 -24.25 DOCKED: MODEL 170 DOCKED: USER Run = 170 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.80 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 65.55 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.08 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.87 kcal/mol DOCKED: USER Electrostatic Energy = -0.21 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.05 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.05 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.488792 31.471738 21.341086 DOCKED: USER NEWDPF quaternion0 0.099441 -0.413192 0.107738 0.898764 DOCKED: USER NEWDPF axisangle0 0.226810 -0.942429 0.245734 52.007934 DOCKED: USER NEWDPF quat0 0.226810 -0.942429 0.245734 52.007934 DOCKED: USER NEWDPF dihe0 -100.74 -158.42 -6.56 130.86 -126.60 180.00 172.57 -8.35 -170.72 4.35 -24.25 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.532 31.312 20.323 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.728 30.896 18.209 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.543 30.224 19.441 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.819 30.678 17.163 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.716 31.973 19.111 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.453 30.443 20.486 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.820 31.767 18.061 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.451 29.354 19.589 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.739 29.810 17.328 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.555 29.148 18.539 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.860 32.912 18.895 -0.46 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.469 31.529 21.412 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.789 31.109 21.282 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.693 31.316 22.324 +0.06 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.279 30.433 20.041 +0.01 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.287 31.945 23.512 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.944 32.373 23.643 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.183 32.162 24.570 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.048 32.157 22.584 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.538 33.002 24.831 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.441 33.209 25.873 -0.31 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.762 32.789 25.744 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.737 32.547 22.653 -0.07 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.185 31.941 23.169 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.174 33.481 25.068 -0.30 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.218 32.722 25.203 -0.24 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.046 33.823 27.027 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.680 33.620 27.735 -0.16 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.640 32.997 26.767 -0.29 +0.82 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.546 33.008 26.421 -0.38 -0.72 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.617 31.730 24.478 -0.48 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.768 30.202 24.551 -0.24 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.306 32.271 23.215 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.326 29.822 21.700 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.450 29.939 22.099 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.169 28.611 20.819 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.461 29.058 21.718 -0.14 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.974 31.365 15.838 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.303 30.378 14.707 -0.60 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.738 32.202 15.470 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.495 28.300 18.683 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.016 28.179 17.850 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.860 29.601 16.306 -0.19 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.112 29.078 16.643 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 171 of 250 Run: 171 Seed: 70341413 792659037 [ Run 171 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.221 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.632 28.517 23.607 quatxyzw 0.948676 -0.261645 0.170724 -0.049074 center -0.031 -0.021 0.194 ntor 11 44.1461 47.1283 176.6328 -30.4493 -119.5141 -170.9604 155.8597 71.3200 11.2658 -21.6366 -179.4681 State: -7.632 28.517 23.607 0.950 -0.262 0.171 -174.374 44.15 47.13 176.63 -30.45 -119.51 -170.96 155.86 71.32 11.27 -21.64 -179.47 DOCKED: MODEL 171 DOCKED: USER Run = 171 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.37 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 3.96 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.65 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.21 kcal/mol DOCKED: USER Electrostatic Energy = -0.44 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.57 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.57 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.631769 28.516971 23.606940 DOCKED: USER NEWDPF quaternion0 0.948676 -0.261645 0.170724 -0.049074 DOCKED: USER NEWDPF axisangle0 0.949821 -0.261961 0.170930 -174.374277 DOCKED: USER NEWDPF quat0 0.949821 -0.261961 0.170930 -174.374277 DOCKED: USER NEWDPF dihe0 44.15 47.13 176.63 -30.45 -119.51 -170.96 155.86 71.32 11.27 -21.64 -179.47 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -7.294 28.185 24.524 -0.23 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.245 26.534 25.507 -0.34 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.968 27.474 24.486 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.211 25.716 25.988 -0.45 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.567 27.261 25.529 -0.29 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -6.004 28.291 24.006 -0.23 -0.12 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.550 26.441 26.018 -0.37 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.664 27.566 23.975 -0.31 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -2.920 25.822 25.468 -0.34 -0.21 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.646 26.746 24.464 -0.04 -0.20 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.938 27.117 26.112 -0.23 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -8.358 29.038 24.020 -0.22 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -9.141 28.609 22.953 -0.27 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.163 29.424 22.465 -0.32 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.918 27.282 22.299 -0.40 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -10.416 30.680 23.041 -0.22 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.618 31.115 24.127 -0.13 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -11.439 31.512 22.563 -0.31 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -8.595 30.282 24.604 -0.19 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.871 32.371 24.703 -0.27 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.893 33.186 24.215 -0.31 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -11.677 32.758 23.147 -0.28 -0.13 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -7.792 30.648 25.652 -0.14 +0.47 -0.359 OA DOCKED: ATOM 24 H UNK 0 -6.855 30.454 25.501 +0.13 -0.29 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -9.107 32.914 25.827 -0.26 -0.29 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.735 34.085 25.873 -0.68 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.137 34.408 24.774 -0.29 +0.47 -0.357 OA DOCKED: ATOM 28 H UNK 0 -10.340 34.719 25.234 -0.18 -0.29 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -12.672 33.562 22.676 -0.17 +0.43 -0.357 OA DOCKED: ATOM 30 H UNK 0 -12.748 34.349 23.239 +0.12 -0.29 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -12.309 31.097 21.413 -0.41 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -11.970 31.861 20.123 -0.49 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -13.805 31.238 21.736 -0.33 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -5.797 29.217 23.019 -0.04 +0.45 -0.359 OA DOCKED: ATOM 35 H UNK 0 -5.483 28.828 22.189 +0.11 -0.27 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -3.272 28.503 22.920 -0.02 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -3.473 28.283 21.728 -0.23 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -4.454 24.707 27.071 -0.45 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -3.304 24.660 28.090 +0.26 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -4.720 23.302 26.507 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.377 26.838 23.968 +0.11 +0.68 -0.357 OA DOCKED: ATOM 42 H UNK 0 -0.721 26.503 24.597 -0.28 -0.61 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -1.919 25.025 25.942 -0.26 +0.90 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.310 25.573 26.466 -0.23 -0.83 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 172 of 250 Run: 172 Seed: 1844897003 261243809 [ Run 172 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.374 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.345 27.759 21.260 quatxyzw 0.532466 0.281496 -0.782217 0.159300 center -0.031 -0.021 0.194 ntor 11 -128.3343 179.9728 -23.0343 -19.9658 -122.0946 -161.3299 -177.1636 15.9682 0.0432 1.0405 149.7934 State: -7.345 27.759 21.260 0.539 0.285 -0.792 161.667 -128.33 179.97 -23.03 -19.97 -122.09 -161.33 -177.16 15.97 0.04 1.04 149.79 DOCKED: MODEL 172 DOCKED: USER Run = 172 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.78 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 67.80 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.06 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.82 kcal/mol DOCKED: USER Electrostatic Energy = -0.25 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.31 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.31 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.344716 27.758717 21.260372 DOCKED: USER NEWDPF quaternion0 0.532466 0.281496 -0.782217 0.159300 DOCKED: USER NEWDPF axisangle0 0.539354 0.285137 -0.792335 161.667485 DOCKED: USER NEWDPF quat0 0.539354 0.285137 -0.792335 161.667485 DOCKED: USER NEWDPF dihe0 -128.33 179.97 -23.03 -19.97 -122.09 -161.33 -177.16 15.97 0.04 1.04 149.79 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.982 28.269 20.440 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.020 29.509 18.143 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.645 29.705 19.396 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.550 30.135 17.004 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.366 28.075 19.207 -0.44 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.114 29.079 20.535 -0.32 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.880 28.690 18.065 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.784 30.523 19.473 -0.37 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.683 30.943 17.099 -0.40 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.299 31.138 18.332 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.150 27.215 19.063 -0.50 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.440 27.627 21.626 -0.30 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.229 26.741 22.353 -0.25 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.713 26.122 23.493 -0.33 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.633 26.425 21.948 -0.34 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.400 26.381 23.918 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.599 27.283 23.177 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.866 25.768 25.062 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.134 27.897 22.034 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.286 27.543 23.603 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.770 26.924 24.742 -0.29 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.558 26.037 25.470 -0.36 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.408 28.777 21.277 -0.18 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.540 28.433 21.018 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.376 28.457 22.910 -0.17 -0.33 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.620 28.089 22.015 -0.31 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.494 27.178 25.157 -0.07 +0.89 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.292 26.633 25.935 -0.31 -0.78 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -3.047 25.438 26.584 -0.31 +0.70 -0.357 OA DOCKED: ATOM 30 H UNK 0 -2.168 25.803 26.774 -0.04 -0.54 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.676 24.807 25.881 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.895 25.310 27.317 -0.16 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -5.060 23.399 25.901 -0.45 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.675 29.231 21.774 -0.15 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.605 28.961 21.808 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.505 30.792 20.719 -0.25 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.189 29.943 21.287 -0.24 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.921 29.959 15.653 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.384 31.282 15.086 -0.53 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.880 29.302 14.647 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.405 31.935 18.407 -0.30 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.686 32.243 17.533 +0.20 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.192 31.551 15.988 -0.22 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.799 32.255 16.272 +0.25 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 173 of 250 Run: 173 Seed: 1581230419 1792867823 [ Run 173 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.390 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.441 31.215 21.267 quatxyzw -0.411583 0.104564 -0.884571 0.192870 center -0.031 -0.021 0.194 ntor 11 -78.2981 35.6931 -158.0711 -26.6480 -104.7794 -159.8254 -160.3683 -26.0418 7.1886 -170.4932 -26.6744 State: -11.441 31.215 21.267 -0.419 0.107 -0.901 157.759 -78.30 35.69 -158.07 -26.65 -104.78 -159.83 -160.37 -26.04 7.19 -170.49 -26.67 DOCKED: MODEL 173 DOCKED: USER Run = 173 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.69 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 79.25 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.97 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.00 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.42 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.42 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.440902 31.215093 21.267227 DOCKED: USER NEWDPF quaternion0 -0.411583 0.104564 -0.884571 0.192870 DOCKED: USER NEWDPF axisangle0 -0.419459 0.106565 -0.901498 157.759315 DOCKED: USER NEWDPF quat0 -0.419459 0.106565 -0.901498 157.759315 DOCKED: USER NEWDPF dihe0 -78.30 35.69 -158.07 -26.65 -104.78 -159.83 -160.37 -26.04 7.19 -170.49 -26.67 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.411 31.543 21.395 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.209 31.923 23.520 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.862 32.336 23.651 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.095 32.120 24.591 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.737 31.137 21.266 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.976 32.138 22.579 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.630 31.325 22.321 -0.02 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.441 32.933 24.850 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.659 32.714 25.775 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.334 33.121 25.905 -0.28 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.242 30.495 20.013 -0.09 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.486 31.345 20.292 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.702 31.999 19.083 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.817 31.813 18.021 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.872 32.910 18.881 -0.48 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.702 30.970 18.155 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.483 30.305 19.386 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.802 30.771 17.097 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.383 30.504 20.444 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.368 29.462 19.520 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.483 29.275 18.458 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.699 29.929 17.248 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.223 29.889 21.657 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.846 30.471 22.333 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.051 28.729 20.747 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.878 27.512 20.769 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.400 28.454 18.588 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.679 27.611 18.984 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.830 29.739 16.214 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.118 29.141 16.494 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.993 31.450 15.773 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.382 30.461 14.663 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.756 32.260 15.353 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.662 32.517 22.647 +0.02 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.123 31.928 23.195 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.072 33.395 25.087 -0.30 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.124 32.625 25.221 -0.24 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.533 31.701 24.500 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.697 30.174 24.543 -0.17 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.227 32.274 23.253 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.925 33.704 27.070 -0.27 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.516 33.489 27.806 -0.22 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.527 32.904 26.811 -0.31 +0.79 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.018 32.926 27.640 -0.30 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 174 of 250 Run: 174 Seed: 49208239 1070637147 [ Run 174 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.232 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.411 31.438 21.397 quatxyzw -0.093036 0.403614 -0.117777 -0.902535 center -0.031 -0.021 0.194 ntor 11 -71.3693 -154.5762 -8.2699 128.7527 -108.0854 -160.0346 171.9064 -20.7205 -164.6543 -0.4550 -25.3471 State: -11.411 31.438 21.397 -0.216 0.937 -0.274 -51.013 -71.37 -154.58 -8.27 128.75 -108.09 -160.03 171.91 -20.72 -164.65 -0.46 -25.35 DOCKED: MODEL 174 DOCKED: USER Run = 174 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.95 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 50.70 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.23 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.02 kcal/mol DOCKED: USER Electrostatic Energy = -0.21 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.00 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.00 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.410978 31.437768 21.396620 DOCKED: USER NEWDPF quaternion0 -0.093036 0.403614 -0.117777 -0.902535 DOCKED: USER NEWDPF axisangle0 -0.216053 0.937292 -0.273507 -51.013425 DOCKED: USER NEWDPF quat0 -0.216053 0.937292 -0.273507 -51.013425 DOCKED: USER NEWDPF dihe0 -71.37 -154.58 -8.27 128.75 -108.09 -160.03 171.91 -20.72 -164.65 -0.46 -25.35 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.433 31.281 20.377 -0.41 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.589 30.831 18.306 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.447 30.153 19.540 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.659 30.596 17.281 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.574 31.948 19.163 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.377 30.389 20.565 -0.35 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.659 31.725 18.134 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.377 29.260 19.712 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.602 29.705 17.470 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.461 29.038 18.683 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.693 32.910 18.922 -0.44 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.391 31.515 21.444 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.721 31.144 21.273 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.645 31.367 22.294 -0.04 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.201 30.502 20.010 -0.13 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.250 31.966 23.502 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.896 32.344 23.674 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.166 32.199 24.539 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.980 32.111 22.637 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.501 32.942 24.882 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.425 33.166 25.903 -0.29 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.755 32.794 25.733 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.659 32.454 22.746 -0.01 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.073 31.689 22.842 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.129 33.370 25.162 -0.30 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.191 32.580 25.243 -0.23 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.040 33.750 27.076 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.712 33.582 27.757 -0.19 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.652 33.018 26.735 -0.29 +0.82 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.544 33.099 26.361 -0.36 -0.72 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.611 31.818 24.402 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.835 30.310 24.598 -0.38 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.207 32.273 23.060 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.291 29.764 21.779 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.555 30.084 22.323 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.140 28.510 20.947 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.764 29.044 21.988 -0.16 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.769 31.288 15.955 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.973 30.298 14.798 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.559 32.193 15.670 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.422 28.168 18.850 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.932 28.031 18.026 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.703 29.480 16.468 -0.12 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.890 29.117 16.859 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 175 of 250 Run: 175 Seed: 1233623865 716048181 [ Run 175 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.376 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.766 30.454 22.860 quatxyzw 0.299053 0.402328 -0.863789 0.050683 center -0.031 -0.021 0.194 ntor 11 129.8816 -17.9124 -21.5925 -28.6828 -110.8860 -165.5485 175.0094 11.7054 177.3633 -7.1145 26.0873 State: -11.766 30.454 22.860 0.299 0.403 -0.865 174.190 129.88 -17.91 -21.59 -28.68 -110.89 -165.55 175.01 11.71 177.36 -7.11 26.09 DOCKED: MODEL 175 DOCKED: USER Run = 175 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.65 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.49 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.93 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.00 kcal/mol DOCKED: USER Electrostatic Energy = +0.08 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.45 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.45 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.765774 30.453873 22.860368 DOCKED: USER NEWDPF quaternion0 0.299053 0.402328 -0.863789 0.050683 DOCKED: USER NEWDPF axisangle0 0.299437 0.402846 -0.864900 174.189724 DOCKED: USER NEWDPF quat0 0.299437 0.402846 -0.864900 174.189724 DOCKED: USER NEWDPF dihe0 129.88 -17.91 -21.59 -28.68 -110.89 -165.55 175.01 11.71 177.36 -7.11 26.09 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.972 31.087 22.072 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.183 31.760 20.475 -0.40 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.335 31.629 21.876 -0.29 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.297 32.096 19.690 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.821 31.215 20.694 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.221 31.293 22.659 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.919 31.549 19.900 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.600 31.839 22.450 -0.09 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.546 32.300 20.279 -0.31 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.697 32.173 21.656 +0.00 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.500 31.003 20.026 -0.45 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.825 30.741 22.894 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.356 31.646 23.842 -0.19 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.254 31.318 24.633 -0.23 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -11.003 32.979 24.044 -0.40 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.608 30.080 24.486 -0.21 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.085 29.161 23.521 -0.23 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.498 29.735 25.273 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.195 29.507 22.734 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.439 27.923 23.375 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.337 27.596 24.166 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.867 28.500 25.114 -0.23 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.703 28.660 21.786 -0.16 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.029 28.315 21.181 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.852 26.904 22.409 -0.28 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.675 27.024 21.199 -0.22 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.708 26.393 24.021 -0.12 +0.44 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.009 26.310 24.692 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.789 28.173 25.882 -0.17 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.506 27.267 25.675 +0.07 -0.34 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.952 30.676 26.307 -0.47 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.997 31.031 27.377 -0.45 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.378 31.957 25.681 -0.53 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.306 31.153 24.019 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.822 30.379 24.291 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.864 31.730 23.886 -0.29 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.950 30.650 24.466 -0.29 +0.49 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.186 32.247 18.202 -0.61 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.687 33.618 17.719 -0.55 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.912 31.122 17.448 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.926 32.379 22.215 -0.39 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.578 32.660 21.557 +0.20 -0.26 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.625 32.629 19.510 -0.44 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.347 32.912 20.096 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 176 of 250 Run: 176 Seed: 308583441 1137141679 [ Run 176 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.294 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.426 31.129 21.278 quatxyzw -0.400328 0.116572 -0.887777 0.194939 center -0.031 -0.021 0.194 ntor 11 -102.2048 -161.5094 -33.4348 -36.8439 -104.4678 -160.2068 -157.5589 -19.8711 -2.1132 -171.9795 -26.0740 State: -11.426 31.129 21.278 -0.408 0.119 -0.905 157.518 -102.20 -161.51 -33.43 -36.84 -104.47 -160.21 -157.56 -19.87 -2.11 -171.98 -26.07 DOCKED: MODEL 176 DOCKED: USER Run = 176 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.35 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 140.24 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.63 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.68 kcal/mol DOCKED: USER Electrostatic Energy = +0.05 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.66 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.66 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.426154 31.128834 21.277580 DOCKED: USER NEWDPF quaternion0 -0.400328 0.116572 -0.887777 0.194939 DOCKED: USER NEWDPF axisangle0 -0.408158 0.118852 -0.905142 157.517715 DOCKED: USER NEWDPF quat0 -0.408158 0.118852 -0.905142 157.517715 DOCKED: USER NEWDPF dihe0 -102.20 -161.51 -33.43 -36.84 -104.47 -160.21 -157.56 -19.87 -2.11 -171.98 -26.07 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.394 31.469 21.385 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.243 31.845 23.466 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.894 32.236 23.638 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.155 32.040 24.515 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.722 31.084 21.214 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.983 32.041 22.588 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.641 31.271 22.247 +0.06 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.497 32.810 24.857 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.742 32.611 25.720 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.416 32.996 25.890 -0.28 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.203 30.468 19.939 -0.15 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.443 31.274 20.304 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.610 31.958 19.104 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.700 31.773 18.063 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.753 32.899 18.889 -0.46 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.608 30.902 18.210 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.439 30.207 19.431 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.683 30.705 17.173 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.364 30.404 20.468 -0.35 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.347 29.336 19.579 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.436 29.152 18.538 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.604 29.835 17.337 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.253 29.761 21.671 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.579 30.147 22.250 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.081 28.570 20.798 -0.30 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.683 29.093 21.836 -0.16 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.376 28.303 18.681 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.923 28.204 17.827 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.710 29.648 16.324 -0.18 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.939 29.161 16.656 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.821 31.417 15.859 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.973 30.440 14.683 -0.58 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.656 32.384 15.598 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.666 32.399 22.696 -0.00 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.149 31.791 23.246 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.129 33.248 25.137 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.197 32.462 25.292 -0.21 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.596 31.644 24.380 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.779 30.118 24.360 -0.11 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.257 32.274 23.144 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.030 33.556 27.075 -0.26 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.619 33.303 27.800 -0.29 -0.40 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.635 32.799 26.735 -0.28 +0.81 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.140 32.899 27.566 -0.26 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 177 of 250 Run: 177 Seed: 1134651505 1451934249 [ Run 177 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.038 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.205 27.859 21.185 quatxyzw -0.534431 -0.267547 0.787862 -0.148579 center -0.031 -0.021 0.194 ntor 11 -121.0779 -169.6093 -53.3465 -35.0468 -132.8010 -173.6826 175.0540 2.8214 -180.0000 8.6955 146.3825 State: -7.205 27.859 21.185 -0.540 -0.271 0.797 -162.911 -121.08 -169.61 -53.35 -35.05 -132.80 -173.68 175.05 2.82 -180.00 8.70 146.38 DOCKED: MODEL 177 DOCKED: USER Run = 177 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.83 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 61.92 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.11 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.89 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.92 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.92 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.204967 27.859267 21.185285 DOCKED: USER NEWDPF quaternion0 -0.534431 -0.267547 0.787862 -0.148579 DOCKED: USER NEWDPF axisangle0 -0.540430 -0.270550 0.796705 -162.910816 DOCKED: USER NEWDPF quat0 -0.540430 -0.270550 0.796705 -162.910816 DOCKED: USER NEWDPF dihe0 -121.08 -169.61 -53.35 -35.05 -132.80 -173.68 175.05 2.82 -180.00 8.70 146.38 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.845 28.340 20.346 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.889 29.491 18.006 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.513 29.732 19.252 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.422 30.073 16.845 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.229 28.102 19.120 -0.45 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.979 29.150 20.412 -0.23 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.747 28.673 17.957 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.654 30.549 19.301 -0.37 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.557 30.882 16.912 -0.40 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.172 31.120 18.138 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.012 27.241 19.007 -0.51 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.299 27.744 21.554 -0.32 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.107 26.940 22.353 -0.26 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.588 26.365 23.514 -0.31 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.535 26.667 22.003 -0.41 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.253 26.587 23.890 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.433 27.405 23.076 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.716 26.017 25.054 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.971 27.975 21.912 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.098 27.627 23.452 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.579 27.052 24.613 -0.29 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.386 26.248 25.413 -0.35 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.227 28.774 21.086 -0.16 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.438 28.333 20.737 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.168 28.455 22.683 -0.11 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.593 28.048 21.676 -0.38 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.282 27.270 24.979 -0.08 +0.88 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.202 27.198 25.945 -0.34 -0.71 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.872 25.692 26.547 -0.31 +0.74 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.911 25.828 26.569 -0.19 -0.60 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.545 25.145 25.950 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -6.032 23.875 25.235 -0.47 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.738 25.903 26.556 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.539 29.346 21.646 -0.12 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.501 29.233 21.651 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.374 30.862 20.537 -0.24 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.223 30.116 21.018 -0.24 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.795 29.848 15.501 -0.55 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.096 31.110 14.969 -0.32 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.806 29.327 14.468 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.280 31.916 18.185 -0.30 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.492 32.289 17.317 +0.23 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.069 31.446 15.780 -0.23 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.823 32.006 16.029 +0.26 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 178 of 250 Run: 178 Seed: 1855849599 2035521102 [ Run 178 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.737 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.381 27.854 21.171 quatxyzw -0.532551 -0.261473 0.787196 -0.168355 center -0.031 -0.021 0.194 ntor 11 -111.8610 -167.9636 -22.1945 -28.6351 -115.6251 -165.7247 165.0560 20.9799 10.7376 180.0000 149.8118 State: -7.381 27.854 21.171 -0.540 -0.265 0.799 -160.616 -111.86 -167.96 -22.19 -28.64 -115.63 -165.72 165.06 20.98 10.74 180.00 149.81 DOCKED: MODEL 178 DOCKED: USER Run = 178 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.23 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 170.26 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.52 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.26 kcal/mol DOCKED: USER Electrostatic Energy = -0.26 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.22 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.22 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.380761 27.854109 21.170746 DOCKED: USER NEWDPF quaternion0 -0.532551 -0.261473 0.787196 -0.168355 DOCKED: USER NEWDPF axisangle0 -0.540263 -0.265259 0.798595 -160.615668 DOCKED: USER NEWDPF quat0 -0.540263 -0.265259 0.798595 -160.615668 DOCKED: USER NEWDPF dihe0 -111.86 -167.96 -22.19 -28.64 -115.63 -165.72 165.06 20.98 10.74 180.00 149.81 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -7.015 28.332 20.333 -0.39 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.049 29.550 18.022 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.646 29.798 19.281 -0.41 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.577 30.166 16.876 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.427 28.087 19.094 -0.45 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.117 29.182 20.425 -0.24 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.940 28.692 17.946 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.756 30.656 19.356 -0.36 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.681 31.015 16.970 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.269 31.260 18.208 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.244 27.183 18.952 -0.51 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.475 27.700 21.525 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.280 26.859 22.286 -0.27 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.766 26.251 23.432 -0.32 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.702 26.582 21.912 -0.38 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.438 26.476 23.830 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.620 27.332 23.054 -0.31 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.906 25.873 24.980 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.154 27.936 21.905 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.292 27.557 23.452 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.778 26.949 24.598 -0.27 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.583 26.107 25.360 -0.35 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.411 28.772 21.115 -0.19 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.694 28.319 20.647 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.365 28.423 22.722 -0.13 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.797 28.069 21.692 -0.28 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.488 27.170 24.985 -0.11 +0.85 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.287 26.627 25.766 -0.30 -0.75 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -3.074 25.518 26.480 -0.30 +0.70 -0.357 OA DOCKED: ATOM 30 H UNK 0 -2.136 25.750 26.571 -0.06 -0.56 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.734 24.960 25.836 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -6.133 25.616 27.167 -0.22 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -5.035 23.616 26.096 -0.49 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.652 29.383 21.669 -0.13 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.559 29.054 21.753 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.446 30.979 20.606 -0.23 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.210 30.196 21.165 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.978 29.936 15.521 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.064 28.463 15.091 -0.36 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.525 30.429 15.437 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.346 32.096 18.281 -0.31 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.463 32.605 17.466 +0.23 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.188 31.612 15.853 -0.21 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.701 32.392 16.125 +0.33 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 179 of 250 Run: 179 Seed: 1369541323 773584437 [ Run 179 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.847 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.558 31.585 21.245 quatxyzw -0.118584 0.402771 -0.104312 -0.901572 center -0.031 -0.021 0.194 ntor 11 -90.2995 -147.2749 3.0907 180.0000 -85.7813 39.5801 39.5576 -7.6256 -156.8724 174.3474 -30.5004 State: -11.558 31.585 21.245 -0.274 0.931 -0.241 -51.269 -90.30 -147.27 3.09 180.00 -85.78 39.58 39.56 -7.63 -156.87 174.35 -30.50 DOCKED: MODEL 179 DOCKED: USER Run = 179 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.09 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 40.19 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.37 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.25 kcal/mol DOCKED: USER Electrostatic Energy = -0.12 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.48 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.48 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.557876 31.584897 21.245409 DOCKED: USER NEWDPF quaternion0 -0.118584 0.402771 -0.104312 -0.901572 DOCKED: USER NEWDPF axisangle0 -0.274101 0.930985 -0.241112 -51.268980 DOCKED: USER NEWDPF quat0 -0.274101 0.930985 -0.241112 -51.268980 DOCKED: USER NEWDPF dihe0 -90.30 -147.27 3.09 180.00 -85.78 39.58 39.56 -7.63 -156.87 174.35 -30.50 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.580 31.390 20.232 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.732 30.950 18.163 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.551 30.324 19.419 -0.44 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.800 30.720 17.139 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.760 32.007 18.996 -0.51 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.483 30.555 20.442 -0.33 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.842 31.789 17.968 -0.48 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.440 29.486 19.613 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.702 29.885 17.350 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.523 29.268 18.585 -0.38 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.922 32.909 18.731 -0.42 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.540 31.620 21.299 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.877 31.281 21.110 -0.32 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.803 31.500 22.131 -0.01 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.361 30.680 19.829 -0.25 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.403 32.061 23.354 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.043 32.406 23.545 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.321 32.289 24.391 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.125 32.179 22.508 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.643 32.967 24.768 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.569 33.186 25.789 -0.31 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.906 32.847 25.601 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.798 32.491 22.633 -0.14 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.268 31.767 22.999 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.264 33.359 25.067 -0.29 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.323 32.572 25.008 -0.22 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.180 33.734 26.978 -0.26 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.764 33.416 27.687 -0.24 -0.40 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.805 33.067 26.603 -0.29 +0.86 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.550 32.451 26.512 -0.37 -0.65 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.773 31.943 24.236 -0.42 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -17.059 30.473 24.581 -0.51 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.301 32.269 22.830 -0.35 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.361 29.978 21.678 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.900 30.540 22.318 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.161 28.792 20.871 -0.28 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.921 27.588 20.926 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.950 31.359 15.790 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.027 32.891 15.879 -0.43 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -10.162 30.812 15.019 -0.52 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.445 28.452 18.774 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.678 27.660 19.279 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.801 29.664 16.349 -0.21 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.053 29.162 16.714 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 180 of 250 Run: 180 Seed: 1241467323 1659099178 [ Run 180 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.042 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.423 31.240 21.266 quatxyzw -0.416083 0.083181 -0.887572 0.179365 center -0.031 -0.021 0.194 ntor 11 111.1726 -20.3484 -26.3513 -28.1896 -96.1162 -157.6408 180.0000 -28.6456 6.3955 180.0000 -23.8215 State: -11.423 31.240 21.266 -0.423 0.085 -0.902 159.334 111.17 -20.35 -26.35 -28.19 -96.12 -157.64 180.00 -28.65 6.40 180.00 -23.82 DOCKED: MODEL 180 DOCKED: USER Run = 180 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.17 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 189.56 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.45 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.49 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.59 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.59 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.422502 31.239728 21.265731 DOCKED: USER NEWDPF quaternion0 -0.416083 0.083181 -0.887572 0.179365 DOCKED: USER NEWDPF axisangle0 -0.422942 0.084552 -0.902204 159.334456 DOCKED: USER NEWDPF quat0 -0.422942 0.084552 -0.902204 159.334456 DOCKED: USER NEWDPF dihe0 111.17 -20.35 -26.35 -28.19 -96.12 -157.64 180.00 -28.65 6.40 180.00 -23.82 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.404 31.528 21.397 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.195 31.885 23.532 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.866 32.359 23.636 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.078 32.070 24.607 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.712 31.062 21.293 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.984 32.173 22.560 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.602 31.238 22.353 +0.03 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.459 33.004 24.815 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.656 32.714 25.771 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.349 33.181 25.875 -0.30 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.202 30.366 20.063 -0.02 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.483 31.343 20.288 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.709 32.003 19.084 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.827 31.828 18.017 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.884 32.908 18.893 -0.47 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.707 30.990 18.142 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.478 30.319 19.367 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.811 30.802 17.078 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.375 30.507 20.430 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.358 29.482 19.491 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.476 29.307 18.424 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.702 29.966 17.219 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.207 29.886 21.639 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.350 28.928 21.600 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.031 28.743 20.713 -0.28 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.701 27.794 21.114 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.388 28.490 18.545 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.897 28.480 17.707 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.836 29.788 16.181 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.107 29.212 16.461 +0.18 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -9.011 31.489 15.759 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.380 30.502 14.641 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.788 32.324 15.347 -0.57 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.687 32.609 22.603 +0.00 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.090 31.989 23.047 +0.14 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.110 33.532 25.024 -0.31 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.122 32.808 25.128 -0.26 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.497 31.587 24.543 -0.51 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.584 30.061 24.391 +0.09 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.296 32.278 23.426 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.954 33.811 27.020 -0.27 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.667 33.846 27.675 -0.03 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.521 32.893 26.812 -0.31 +0.79 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.009 32.916 27.638 -0.31 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 181 of 250 Run: 181 Seed: 2082376801 1182676474 [ Run 181 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.329 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.615 30.369 22.549 quatxyzw 0.592968 -0.266752 0.042669 -0.758559 center -0.031 -0.021 0.194 ntor 11 -114.6013 -167.0900 -28.7623 -7.5571 -123.8780 -150.7010 178.2736 -4.9140 -5.7072 179.7395 27.1606 State: -11.615 30.369 22.549 0.910 -0.409 0.065 -81.325 -114.60 -167.09 -28.76 -7.56 -123.88 -150.70 178.27 -4.91 -5.71 179.74 27.16 DOCKED: MODEL 181 DOCKED: USER Run = 181 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.68 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.33 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.97 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.04 kcal/mol DOCKED: USER Electrostatic Energy = +0.07 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.36 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.36 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.614662 30.368510 22.548903 DOCKED: USER NEWDPF quaternion0 0.592968 -0.266752 0.042669 -0.758559 DOCKED: USER NEWDPF axisangle0 0.910012 -0.409378 0.065482 -81.325420 DOCKED: USER NEWDPF quat0 0.910012 -0.409378 0.065482 -81.325420 DOCKED: USER NEWDPF dihe0 -114.60 -167.09 -28.76 -7.56 -123.88 -150.70 178.27 -4.91 -5.71 179.74 27.16 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -10.770 30.857 22.884 -0.26 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.529 30.273 24.474 -0.20 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.973 29.340 23.507 -0.22 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.407 29.966 25.261 -0.31 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -10.333 31.775 23.835 -0.18 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.094 29.647 22.721 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.220 31.486 24.625 -0.21 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.282 28.127 23.357 -0.22 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -6.733 28.755 25.098 -0.24 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.169 27.837 24.147 -0.17 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -11.029 33.083 24.041 -0.41 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.928 31.165 22.063 -0.33 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.787 31.281 20.683 -0.40 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -12.896 31.577 19.891 -0.45 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.463 31.095 20.011 -0.41 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.163 31.761 20.469 -0.41 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -14.305 31.643 21.872 -0.30 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.289 32.060 19.686 -0.47 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -13.179 31.345 22.654 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -15.572 31.827 22.450 -0.10 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -16.681 32.123 21.657 +0.00 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -16.540 32.239 20.277 -0.32 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -13.255 31.218 24.015 -0.13 +0.50 -0.359 OA DOCKED: ATOM 24 H UNK 0 -13.797 30.467 24.300 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -15.828 31.728 23.888 -0.29 -0.39 +0.236 C DOCKED: ATOM 26 O UNK 0 -15.910 30.652 24.475 -0.29 +0.49 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -17.912 32.304 22.220 -0.43 +0.48 -0.357 OA DOCKED: ATOM 28 H UNK 0 -18.551 32.549 21.530 +0.21 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -17.630 32.531 19.510 -0.42 +0.38 -0.357 OA DOCKED: ATOM 30 H UNK 0 -18.332 32.899 20.070 +0.19 -0.23 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.188 32.197 18.195 -0.61 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -15.694 33.562 17.703 -0.55 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -15.917 31.063 17.457 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.571 28.785 21.770 -0.18 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.778 27.907 22.120 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.658 27.096 22.387 -0.27 -0.26 +0.236 C DOCKED: ATOM 37 O UNK 0 -9.750 26.534 22.405 -0.28 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -6.897 30.923 26.298 -0.46 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.934 31.191 27.400 -0.42 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.424 32.249 25.681 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.496 26.659 23.999 -0.10 +0.45 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.743 26.596 24.604 +0.14 -0.30 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -5.643 28.465 25.865 -0.18 +0.55 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.358 27.557 25.665 +0.03 -0.34 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 182 of 250 Run: 182 Seed: 2069636798 1720653637 [ Run 182 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.911 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.380 31.040 20.925 quatxyzw -0.377754 0.155014 -0.892111 0.193420 center -0.031 -0.021 0.194 ntor 11 -64.9658 54.2509 -177.4728 -31.7547 121.3095 -20.7499 -167.3546 -21.4031 7.1887 -3.3612 -28.4981 State: -11.380 31.040 20.925 -0.385 0.158 -0.909 157.695 -64.97 54.25 -177.47 -31.75 121.31 -20.75 -167.35 -21.40 7.19 -3.36 -28.50 DOCKED: MODEL 182 DOCKED: USER Run = 182 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.28 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 158.12 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.56 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.59 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.35 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.35 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.380065 31.040118 20.924768 DOCKED: USER NEWDPF quaternion0 -0.377754 0.155014 -0.892111 0.193420 DOCKED: USER NEWDPF axisangle0 -0.385025 0.157998 -0.909281 157.695067 DOCKED: USER NEWDPF quat0 -0.385025 0.157998 -0.909281 157.695067 DOCKED: USER NEWDPF dihe0 -64.97 54.25 -177.47 -31.75 121.31 -20.75 -167.35 -21.40 7.19 -3.36 -28.50 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.342 31.406 20.996 -0.39 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.300 31.721 22.986 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.953 32.055 23.259 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.267 31.884 23.990 -0.38 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.668 31.076 20.726 -0.36 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.987 31.892 22.254 -0.29 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.641 31.232 21.714 +0.20 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.612 32.543 24.532 -0.27 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.910 32.369 25.249 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.585 32.699 25.519 -0.26 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.090 30.552 19.390 -0.38 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.334 31.242 19.962 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.437 31.964 18.777 -0.51 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.472 31.810 17.781 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.567 32.913 18.530 -0.31 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.390 30.933 17.959 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.286 30.200 19.166 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.411 30.767 16.968 -0.50 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.266 30.367 20.157 -0.37 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.204 29.323 19.344 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.239 29.169 18.348 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.341 29.890 17.162 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.219 29.686 21.344 -0.23 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.086 30.263 22.110 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.004 28.519 20.552 -0.32 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.537 27.383 20.523 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.188 28.315 18.521 -0.24 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.451 27.594 19.118 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.394 29.733 16.193 -0.18 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.680 29.167 16.526 +0.20 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.478 31.519 15.672 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.795 30.599 14.482 -0.50 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.194 32.318 15.396 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.668 32.198 22.459 +0.05 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.525 33.124 22.706 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.251 32.918 24.917 -0.26 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.677 33.902 24.454 -0.39 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.708 31.545 23.748 -0.47 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -17.632 32.754 23.961 +0.00 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.178 30.360 24.608 -0.52 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.254 33.175 26.755 +0.03 +0.62 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.965 33.032 27.398 -0.37 -0.43 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.856 32.527 26.220 -0.34 +0.83 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.411 32.537 27.085 -0.19 -0.47 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 183 of 250 Run: 183 Seed: 1344491199 1103942751 [ Run 183 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.205 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.763 30.438 22.854 quatxyzw 0.299242 0.413629 -0.858475 0.048843 center -0.031 -0.021 0.194 ntor 11 119.7174 -13.2019 -20.2112 -22.8249 112.8866 -19.8703 -179.8420 8.0440 173.2225 -5.6658 25.7872 State: -11.763 30.438 22.854 0.300 0.414 -0.860 174.401 119.72 -13.20 -20.21 -22.82 112.89 -19.87 -179.84 8.04 173.22 -5.67 25.79 DOCKED: MODEL 183 DOCKED: USER Run = 183 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.45 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 3.48 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.73 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.84 kcal/mol DOCKED: USER Electrostatic Energy = +0.11 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.48 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.48 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.763396 30.438299 22.854092 DOCKED: USER NEWDPF quaternion0 0.299242 0.413629 -0.858475 0.048843 DOCKED: USER NEWDPF axisangle0 0.299600 0.414123 -0.859501 174.400805 DOCKED: USER NEWDPF quat0 0.299600 0.414123 -0.859501 174.400805 DOCKED: USER NEWDPF dihe0 119.72 -13.20 -20.21 -22.82 112.89 -19.87 -179.84 8.04 173.22 -5.67 25.79 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.971 31.087 22.079 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.179 31.776 20.484 -0.40 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.338 31.612 21.880 -0.28 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.291 32.119 19.700 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.813 31.248 20.705 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.225 31.268 22.663 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.909 31.590 19.912 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.607 31.797 22.452 -0.11 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.545 32.299 20.285 -0.31 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.703 32.139 21.658 +0.01 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.486 31.064 20.041 -0.42 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.825 30.733 22.900 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.366 31.623 23.867 -0.20 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.266 31.288 24.657 -0.23 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -11.024 32.948 24.090 -0.40 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.612 30.057 24.491 -0.22 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.079 29.153 23.507 -0.23 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.503 29.704 25.277 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.187 29.506 22.721 -0.26 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.424 27.922 23.340 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.324 27.587 24.130 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.865 28.476 25.098 -0.23 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.685 28.674 21.755 -0.16 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.043 28.470 21.058 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.826 26.918 22.353 -0.28 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.569 27.023 21.156 -0.22 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.686 26.390 23.967 -0.12 +0.44 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.005 26.290 24.653 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.787 28.141 25.865 -0.18 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.441 27.281 25.580 +0.08 -0.33 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.969 30.629 26.330 -0.47 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.049 31.039 27.344 -0.47 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.308 31.878 25.725 -0.50 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.317 31.097 24.018 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.509 31.918 24.495 +0.14 -0.32 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.880 31.654 23.883 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.468 32.452 24.721 -0.26 +0.52 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.172 32.306 18.216 -0.62 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.649 33.695 17.765 -0.55 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.913 31.210 17.432 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.937 32.321 22.215 -0.41 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.605 32.533 21.546 +0.22 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.622 32.635 19.517 -0.44 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.368 32.842 20.105 +0.24 -0.22 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 184 of 250 Run: 184 Seed: 1350303239 1283092434 [ Run 184 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.626 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.401 31.519 21.336 quatxyzw 0.099237 -0.379050 0.150047 0.907722 center -0.031 -0.021 0.194 ntor 11 -124.0127 -154.3194 -22.7417 -179.9265 -112.7648 -157.8161 -179.9174 -3.2387 -172.8123 6.9909 -9.8320 State: -11.401 31.519 21.336 0.237 -0.903 0.358 49.615 -124.01 -154.32 -22.74 -179.93 -112.76 -157.82 -179.92 -3.24 -172.81 6.99 -9.83 DOCKED: MODEL 184 DOCKED: USER Run = 184 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.17 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 188.64 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.45 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.32 kcal/mol DOCKED: USER Electrostatic Energy = -0.14 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.17 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.17 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.401079 31.518796 21.336143 DOCKED: USER NEWDPF quaternion0 0.099237 -0.379050 0.150047 0.907722 DOCKED: USER NEWDPF axisangle0 0.236520 -0.903420 0.357618 49.615205 DOCKED: USER NEWDPF quat0 0.236520 -0.903420 0.357618 49.615205 DOCKED: USER NEWDPF dihe0 -124.01 -154.32 -22.74 -179.93 -112.76 -157.82 -179.92 -3.24 -172.81 6.99 -9.83 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.378 31.319 20.324 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.452 30.695 18.376 -0.46 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.407 30.066 19.642 -0.41 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.483 30.373 17.413 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.423 31.938 19.078 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.377 30.389 20.605 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.467 31.629 18.110 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.392 29.132 19.908 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.482 29.443 17.695 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.436 28.823 18.940 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.480 32.941 18.738 -0.33 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.378 31.644 21.328 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.637 31.055 21.264 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.601 31.364 22.224 -0.04 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -13.998 30.088 20.182 +0.36 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.316 32.266 23.263 -0.29 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.034 32.864 23.326 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.274 32.589 24.237 -0.29 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.077 32.542 22.352 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.749 33.766 24.364 -0.36 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.713 34.075 25.325 -0.36 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.973 33.487 25.262 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.821 33.087 22.361 -0.14 +0.41 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.349 32.945 23.195 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.458 34.438 24.521 -0.36 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.417 33.830 24.756 -0.47 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.436 34.953 26.333 -0.29 +0.60 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.200 35.012 26.930 +0.20 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.910 33.796 26.204 -0.26 +0.89 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.541 33.064 26.287 -0.36 -0.71 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.646 31.983 24.210 -0.44 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.625 30.484 24.547 -0.40 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.358 32.216 22.868 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.385 29.813 21.847 -0.19 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.624 30.067 22.390 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.257 28.426 21.183 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.949 28.994 22.228 -0.17 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.490 31.012 16.056 -0.57 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.863 30.015 14.947 -0.60 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.152 31.693 15.728 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.451 27.914 19.199 -0.23 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.849 27.814 18.447 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.544 29.134 16.753 -0.05 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.907 28.513 17.145 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 185 of 250 Run: 185 Seed: 1478179050 37388676 [ Run 185 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.363 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.015 27.823 20.700 quatxyzw -0.840943 0.191706 -0.505967 0.007863 center -0.031 -0.021 0.194 ntor 11 -118.1899 -158.7695 3.9338 -20.4674 -117.4194 -170.0313 158.1479 -5.3521 6.9801 -6.7639 149.5885 State: -6.015 27.823 20.700 -0.841 0.192 -0.506 179.099 -118.19 -158.77 3.93 -20.47 -117.42 -170.03 158.15 -5.35 6.98 -6.76 149.59 DOCKED: MODEL 185 DOCKED: USER Run = 185 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.88 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 56.81 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.17 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.98 kcal/mol DOCKED: USER Electrostatic Energy = -0.19 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.20 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.20 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.014832 27.823246 20.700281 DOCKED: USER NEWDPF quaternion0 -0.840943 0.191706 -0.505967 0.007863 DOCKED: USER NEWDPF axisangle0 -0.840969 0.191712 -0.505983 179.098918 DOCKED: USER NEWDPF quat0 -0.840969 0.191712 -0.505983 179.098918 DOCKED: USER NEWDPF dihe0 -118.19 -158.77 3.93 -20.47 -117.42 -170.03 158.15 -5.35 6.98 -6.76 149.59 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.333 27.625 21.661 -0.30 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.308 26.409 23.978 -0.33 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.500 27.295 23.227 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.782 25.810 25.132 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.129 26.754 22.400 -0.25 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -5.028 27.894 22.072 -0.30 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.621 26.149 23.551 -0.32 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.188 27.555 23.653 -0.29 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.475 26.079 25.541 -0.36 -0.19 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.680 26.950 24.804 -0.30 -0.21 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.534 26.439 21.994 -0.38 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.869 28.253 20.465 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.250 28.041 19.237 -0.44 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.760 28.642 18.086 -0.46 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -5.035 27.178 19.109 -0.49 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.899 29.461 18.149 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.528 29.676 19.398 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.425 30.074 17.000 -0.47 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -8.001 29.064 20.546 -0.29 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.667 30.495 19.461 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.177 31.096 18.310 -0.41 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.558 30.885 17.081 -0.40 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.566 29.233 21.782 -0.14 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.478 28.909 21.833 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.391 30.781 20.701 -0.23 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -11.040 29.929 21.303 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.283 31.894 18.372 -0.31 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.766 31.845 17.529 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -10.062 31.477 15.961 -0.24 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.793 32.067 16.206 +0.24 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.792 29.879 15.654 -0.55 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.123 31.162 15.136 -0.52 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.791 29.345 14.615 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.294 28.759 21.305 -0.16 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.506 28.351 20.916 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.271 28.454 22.951 -0.18 -0.33 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.644 28.114 21.950 -0.30 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.600 24.865 25.963 -0.50 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.682 25.307 27.432 -0.18 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -5.088 23.419 25.871 -0.48 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.404 27.204 25.220 -0.02 +0.92 -0.357 OA DOCKED: ATOM 42 H UNK 0 -1.284 26.998 26.158 -0.36 -0.73 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.971 25.494 26.666 -0.31 +0.71 -0.357 OA DOCKED: ATOM 44 H UNK 0 -2.031 25.732 26.743 -0.09 -0.57 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 186 of 250 Run: 186 Seed: 1271068554 1781384708 [ Run 186 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.206 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.470 31.624 21.395 quatxyzw -0.127812 0.405478 -0.097693 -0.899838 center -0.031 -0.021 0.194 ntor 11 -104.2249 -158.1930 -7.0881 162.5569 -58.3723 28.0723 30.2366 -1.5627 -172.1789 -9.2849 -24.0684 State: -11.470 31.624 21.395 -0.293 0.930 -0.224 -51.726 -104.22 -158.19 -7.09 162.56 -58.37 28.07 30.24 -1.56 -172.18 -9.28 -24.07 DOCKED: MODEL 186 DOCKED: USER Run = 186 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.80 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 65.76 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.08 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.91 kcal/mol DOCKED: USER Electrostatic Energy = -0.17 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.13 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.13 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.469637 31.624332 21.394531 DOCKED: USER NEWDPF quaternion0 -0.127812 0.405478 -0.097693 -0.899838 DOCKED: USER NEWDPF axisangle0 -0.292995 0.929516 -0.223950 -51.726465 DOCKED: USER NEWDPF quat0 -0.292995 0.929516 -0.223950 -51.726465 DOCKED: USER NEWDPF dihe0 -104.22 -158.19 -7.09 162.56 -58.37 28.07 30.24 -1.56 -172.18 -9.28 -24.07 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.498 31.418 20.384 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.662 30.988 18.301 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.457 30.380 19.562 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.736 30.764 17.271 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.701 32.017 19.143 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.384 30.605 20.592 -0.31 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.789 31.804 18.108 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.330 29.565 19.755 -0.35 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.621 29.952 17.481 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.419 29.352 18.720 -0.34 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.883 32.895 18.879 -0.48 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.452 31.642 21.457 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.751 31.157 21.340 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.671 31.370 22.367 -0.04 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.201 30.402 20.129 -0.01 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.302 32.071 23.526 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.981 32.565 23.644 -0.30 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.215 32.295 24.569 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.068 32.341 22.601 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.612 33.266 24.804 -0.31 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.532 33.479 25.831 -0.34 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.831 32.994 25.714 -0.38 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.777 32.794 22.659 -0.13 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.214 32.270 23.248 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.274 33.818 25.025 -0.32 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.284 33.110 25.196 -0.30 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.173 34.163 26.957 -0.29 +0.58 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.807 33.971 27.668 +0.03 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.724 33.208 26.722 -0.28 +0.84 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.536 32.705 26.550 -0.38 -0.68 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.627 31.794 24.489 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.706 30.263 24.596 -0.29 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.342 32.274 23.216 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.239 30.044 21.833 -0.19 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.189 30.699 22.545 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.026 28.890 21.018 -0.22 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.966 27.667 21.119 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.911 31.385 15.916 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.853 30.343 14.788 -0.58 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.892 32.506 15.656 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.324 28.558 18.907 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.500 27.847 19.541 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.726 29.736 16.473 -0.24 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.012 29.170 16.811 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 187 of 250 Run: 187 Seed: 967600324 316503245 [ Run 187 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.780 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.285 27.766 21.768 quatxyzw -0.500960 -0.318876 0.791470 -0.144678 center -0.031 -0.021 0.194 ntor 11 31.9374 116.6345 85.1258 -31.6688 -114.8152 -162.0564 180.0000 7.6952 167.9661 -176.3718 151.3805 State: -7.285 27.766 21.768 -0.506 -0.322 0.800 -163.363 31.94 116.63 85.13 -31.67 -114.82 -162.06 180.00 7.70 167.97 -176.37 151.38 DOCKED: MODEL 187 DOCKED: USER Run = 187 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.88 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 311.81 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.16 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.10 kcal/mol DOCKED: USER Electrostatic Energy = -0.06 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.62 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.62 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.284821 27.766273 21.768048 DOCKED: USER NEWDPF quaternion0 -0.500960 -0.318876 0.791470 -0.144678 DOCKED: USER NEWDPF axisangle0 -0.506287 -0.322267 0.799886 -163.362739 DOCKED: USER NEWDPF quat0 -0.506287 -0.322267 0.799886 -163.362739 DOCKED: USER NEWDPF dihe0 31.94 116.63 85.13 -31.67 -114.82 -162.06 180.00 7.70 167.97 -176.37 151.38 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.999 28.343 20.961 -0.34 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.229 29.595 18.767 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.816 29.680 20.052 -0.39 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.855 30.226 17.681 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.420 28.258 19.698 -0.41 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.189 29.049 21.137 -0.25 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -7.030 28.880 18.608 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -10.015 30.395 20.211 -0.37 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -10.046 30.931 17.858 -0.35 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.625 31.016 19.121 -0.37 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.145 27.511 19.467 -0.47 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.358 27.695 22.093 -0.30 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.028 26.689 22.784 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.417 26.064 23.871 -0.33 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.403 26.250 22.394 -0.36 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.126 26.436 24.281 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.446 27.459 23.577 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.497 25.818 25.373 -0.41 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.076 28.077 22.486 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.155 27.832 23.987 -0.34 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.544 27.207 25.074 -0.37 -0.22 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.213 26.201 25.766 -0.39 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.468 29.071 21.766 -0.11 +0.44 -0.359 OA DOCKED: ATOM 24 H UNK 0 -5.093 29.718 21.405 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.367 28.876 23.329 +0.17 -0.34 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.138 28.889 23.345 -0.31 +0.44 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.290 27.570 25.473 +0.02 +0.93 -0.357 OA DOCKED: ATOM 28 H UNK 0 -0.643 27.292 24.803 -0.26 -0.60 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.609 25.597 26.829 -0.32 +0.76 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.695 25.912 26.906 -0.23 -0.68 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.177 24.732 26.152 -0.55 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.741 23.630 25.240 -0.51 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.284 25.279 27.067 +0.05 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.710 29.096 22.403 -0.15 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.565 28.647 22.481 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.703 30.544 21.494 -0.26 -0.28 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.302 29.619 22.039 -0.22 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.270 30.166 16.301 -0.55 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.278 28.740 15.729 -0.53 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.849 30.750 16.247 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.789 31.712 19.276 -0.27 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -12.107 32.073 18.436 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.648 31.544 16.798 -0.07 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -11.387 32.081 17.131 +0.22 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 188 of 250 Run: 188 Seed: 1046003993 1533500182 [ Run 188 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.183 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.348 27.800 21.330 quatxyzw 0.528053 0.255434 -0.790261 0.177202 center -0.031 -0.021 0.194 ntor 11 -126.2271 180.0000 -28.0169 -33.2784 -118.2399 -167.8783 -180.0000 11.4742 -3.7287 19.5471 153.1495 State: -7.348 27.800 21.330 0.537 0.260 -0.803 159.586 -126.23 180.00 -28.02 -33.28 -118.24 -167.88 -180.00 11.47 -3.73 19.55 153.15 DOCKED: MODEL 188 DOCKED: USER Run = 188 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.62 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 88.52 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.90 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.65 kcal/mol DOCKED: USER Electrostatic Energy = -0.25 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.28 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.28 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.348164 27.799966 21.330299 DOCKED: USER NEWDPF quaternion0 0.528053 0.255434 -0.790261 0.177202 DOCKED: USER NEWDPF axisangle0 0.536544 0.259541 -0.802969 159.586293 DOCKED: USER NEWDPF quat0 0.536544 0.259541 -0.802969 159.586293 DOCKED: USER NEWDPF dihe0 -126.23 180.00 -28.02 -33.28 -118.24 -167.88 -180.00 11.47 -3.73 19.55 153.15 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.989 28.271 20.486 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.041 29.507 18.193 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.613 29.765 19.461 -0.41 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.578 30.132 17.056 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.426 28.017 19.238 -0.45 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.075 29.140 20.597 -0.23 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.948 28.630 18.098 -0.48 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.706 30.642 19.555 -0.33 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.666 30.999 17.169 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.228 31.255 18.416 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.261 27.093 19.076 -0.38 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.439 27.631 21.669 -0.30 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.224 26.749 22.405 -0.26 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.701 26.132 23.542 -0.33 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.633 26.436 22.012 -0.38 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.384 26.389 23.956 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.587 27.286 23.207 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.843 25.777 25.098 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.129 27.898 22.066 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.270 27.543 23.621 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.747 26.926 24.757 -0.29 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.531 26.043 25.495 -0.36 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.406 28.774 21.300 -0.18 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.555 28.414 21.009 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.363 28.452 22.918 -0.17 -0.33 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.615 28.080 22.017 -0.31 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.467 27.177 25.161 -0.05 +0.89 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.286 26.694 25.985 -0.32 -0.77 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -3.013 25.446 26.606 -0.31 +0.71 -0.357 OA DOCKED: ATOM 30 H UNK 0 -2.065 25.645 26.669 -0.07 -0.56 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.649 24.821 25.926 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.777 25.283 27.386 -0.19 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -5.090 23.390 25.870 -0.47 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.585 29.350 21.850 -0.11 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.509 29.074 21.938 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.369 30.977 20.817 -0.17 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.166 30.222 21.369 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.006 29.891 15.690 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.040 31.007 15.261 -0.52 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -9.101 29.700 14.628 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.290 32.108 18.508 -0.31 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.557 32.444 17.639 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.181 31.605 16.060 -0.23 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.798 32.300 16.346 +0.24 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 189 of 250 Run: 189 Seed: 1553144204 1457216110 [ Run 189 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.937 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.468 31.440 21.365 quatxyzw -0.093167 0.395351 -0.125995 -0.905065 center -0.031 -0.021 0.194 ntor 11 -65.7952 -11.8156 -8.7791 177.8799 -36.8114 139.2826 -44.7530 -5.8956 -158.7723 -1.7933 -26.2565 State: -11.468 31.440 21.365 -0.219 0.930 -0.296 -50.336 -65.80 -11.82 -8.78 177.88 -36.81 139.28 -44.75 -5.90 -158.77 -1.79 -26.26 DOCKED: MODEL 189 DOCKED: USER Run = 189 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.19 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 33.66 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.48 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.36 kcal/mol DOCKED: USER Electrostatic Energy = -0.12 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.46 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.46 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.468320 31.440282 21.364884 DOCKED: USER NEWDPF quaternion0 -0.093167 0.395351 -0.125995 -0.905065 DOCKED: USER NEWDPF axisangle0 -0.219077 0.929640 -0.296268 -50.335880 DOCKED: USER NEWDPF quat0 -0.219077 0.929640 -0.296268 -50.335880 DOCKED: USER NEWDPF dihe0 -65.80 -11.82 -8.78 177.88 -36.81 139.28 -44.75 -5.90 -158.77 -1.79 -26.26 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.474 31.275 20.347 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.598 30.785 18.314 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.487 30.116 19.556 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.652 30.529 17.308 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.584 31.933 19.124 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.432 30.372 20.561 -0.35 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.653 31.691 18.114 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.431 29.211 19.755 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.610 29.627 17.524 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.500 28.968 18.745 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.686 32.908 18.855 -0.46 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.448 31.531 21.394 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.783 31.191 21.193 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.723 31.435 22.196 -0.00 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.251 30.564 19.919 -0.18 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.338 32.021 23.412 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.980 32.367 23.615 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.271 32.275 24.431 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.049 32.114 22.596 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.596 32.953 24.832 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.536 33.197 25.834 -0.31 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.871 32.858 25.634 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.722 32.425 22.734 -0.07 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.147 31.645 22.754 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.220 33.347 25.141 -0.29 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.709 34.375 24.704 -0.43 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.162 33.769 27.016 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.856 33.623 27.680 -0.16 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.783 33.102 26.618 -0.29 +0.86 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.544 32.509 26.510 -0.37 -0.65 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.721 31.929 24.263 -0.43 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -17.009 30.456 24.591 -0.50 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.240 32.271 22.856 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.377 29.756 21.782 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.635 30.335 22.515 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.227 28.468 21.000 -0.31 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.140 28.418 21.572 -0.21 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.729 31.212 15.974 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.891 30.212 14.819 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.519 32.125 15.719 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.475 28.087 18.938 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.066 28.196 19.810 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.696 29.382 16.541 -0.10 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.001 28.805 16.902 +0.19 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 190 of 250 Run: 190 Seed: 2089878208 1984934588 [ Run 190 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.292 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.413 31.362 22.565 quatxyzw -0.691376 -0.113160 -0.372917 -0.608381 center -0.031 -0.021 0.194 ntor 11 77.4383 142.3996 107.9214 -21.7834 104.3933 -17.8529 168.2441 20.9369 -4.5924 7.5482 -149.9707 State: -11.413 31.362 22.565 -0.871 -0.143 -0.470 -105.055 77.44 142.40 107.92 -21.78 104.39 -17.85 168.24 20.94 -4.59 7.55 -149.97 DOCKED: MODEL 190 DOCKED: USER Run = 190 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -6.46 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 18.55 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -9.74 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -9.73 kcal/mol DOCKED: USER Electrostatic Energy = -0.00 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.56 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.56 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.412710 31.362403 22.565218 DOCKED: USER NEWDPF quaternion0 -0.691376 -0.113160 -0.372917 -0.608381 DOCKED: USER NEWDPF axisangle0 -0.871140 -0.142583 -0.469879 -105.054956 DOCKED: USER NEWDPF quat0 -0.871140 -0.142583 -0.469879 -105.054956 DOCKED: USER NEWDPF dihe0 77.44 142.40 107.92 -21.78 104.39 -17.85 168.24 20.94 -4.59 7.55 -149.97 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.083 30.466 22.956 -0.27 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.922 29.544 24.496 -0.22 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.583 30.744 24.851 -0.23 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.844 29.095 25.276 -0.26 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -10.434 29.285 22.607 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.661 31.191 24.071 -0.20 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.361 28.826 23.371 -0.25 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.143 31.462 25.975 -0.30 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.422 29.822 26.389 -0.33 -0.15 +0.108 A DOCKED: ATOM 10 C UNK 0 -8.070 31.003 26.739 -0.36 -0.16 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.857 28.478 21.420 +0.60 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.202 30.938 22.157 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -12.015 31.224 20.808 -0.39 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -13.085 31.677 20.036 -0.45 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.683 31.060 20.147 -0.45 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.358 31.849 20.605 -0.37 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -14.547 31.558 21.978 -0.20 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.445 32.305 19.844 -0.41 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -13.459 31.103 22.739 -0.23 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -15.819 31.730 22.546 -0.14 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -16.890 32.183 21.775 +0.01 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -16.704 32.469 20.425 +0.02 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -13.580 30.804 24.069 -0.15 +0.50 -0.359 OA DOCKED: ATOM 24 H UNK 0 -13.219 31.491 24.650 +0.13 -0.32 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -16.120 31.458 23.953 -0.30 -0.40 +0.236 C DOCKED: ATOM 26 O UNK 0 -17.047 30.731 24.305 -0.33 +0.51 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -18.126 32.352 22.329 -0.34 +0.50 -0.357 OA DOCKED: ATOM 28 H UNK 0 -18.350 31.573 22.865 +0.17 -0.34 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -17.755 32.914 19.679 -0.53 +0.39 -0.357 OA DOCKED: ATOM 30 H UNK 0 -18.532 33.030 20.249 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.295 32.629 18.387 -0.64 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -15.694 34.079 18.070 -0.64 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -16.079 31.656 17.491 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -11.338 32.344 24.363 -0.11 +0.46 -0.359 OA DOCKED: ATOM 35 H UNK 0 -11.944 32.251 25.113 +0.14 -0.30 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -9.756 32.712 26.427 +0.04 -0.30 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.863 32.754 26.960 -0.27 +0.39 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.114 27.828 24.942 -0.29 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.380 26.717 25.969 -0.40 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -5.602 28.054 24.785 -0.35 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -7.645 31.700 27.834 -0.20 +0.52 -0.357 OA DOCKED: ATOM 42 H UNK 0 -7.010 31.191 28.359 -0.17 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.374 29.379 27.144 +0.00 +0.56 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.431 29.791 28.023 -0.08 -0.37 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 191 of 250 Run: 191 Seed: 853112661 1350269944 [ Run 191 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.674 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.644 29.931 24.276 quatxyzw -0.281503 -0.943877 -0.145828 0.092663 center -0.031 -0.021 0.194 ntor 11 64.2984 -149.0705 -29.9571 -24.5001 -108.6357 -159.6389 -180.0000 13.6266 -179.3780 17.1596 -153.7882 State: -7.644 29.931 24.276 -0.283 -0.948 -0.146 169.366 64.30 -149.07 -29.96 -24.50 -108.64 -159.64 -180.00 13.63 -179.38 17.16 -153.79 DOCKED: MODEL 191 DOCKED: USER Run = 191 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.22 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 5.07 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.50 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.41 kcal/mol DOCKED: USER Electrostatic Energy = -0.09 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.17 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.17 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.643853 29.931242 24.275614 DOCKED: USER NEWDPF quaternion0 -0.281503 -0.943877 -0.145828 0.092663 DOCKED: USER NEWDPF axisangle0 -0.282719 -0.947956 -0.146458 169.366328 DOCKED: USER NEWDPF quat0 -0.282719 -0.947956 -0.146458 169.366328 DOCKED: USER NEWDPF dihe0 64.30 -149.07 -29.96 -24.50 -108.64 -159.64 -180.00 13.63 -179.38 17.16 -153.79 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -8.384 30.287 24.900 -0.24 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -10.496 32.135 24.770 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -10.271 31.241 23.697 -0.18 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -11.556 33.053 24.691 -0.35 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -8.606 31.166 25.957 -0.33 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -9.212 30.324 23.777 -0.08 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.654 32.084 25.894 -0.36 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -11.113 31.293 22.574 -0.25 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -12.382 33.090 23.567 -0.28 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -12.162 32.211 22.511 -0.27 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -7.742 31.158 27.178 -0.51 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -7.292 29.332 24.973 -0.27 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -5.978 29.788 25.028 -0.35 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -4.925 28.875 25.098 -0.37 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -5.652 31.247 25.013 -0.04 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.174 27.493 25.115 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -6.511 27.030 25.058 -0.27 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.127 26.561 25.184 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.557 27.962 24.989 -0.20 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -6.759 25.648 25.075 -0.33 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -5.706 24.735 25.145 -0.40 -0.17 +0.114 A DOCKED: ATOM 22 C UNK 0 -4.392 25.190 25.200 -0.35 -0.17 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.870 27.576 24.933 -0.09 +0.44 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.307 27.827 24.106 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.102 25.066 25.021 +0.37 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.965 25.308 25.862 -0.40 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -5.948 23.391 25.160 -0.35 +0.56 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.104 22.910 25.142 -0.37 -0.42 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -3.369 24.291 25.266 -0.12 +0.67 -0.357 OA DOCKED: ATOM 30 H UNK 0 -3.727 23.389 25.249 -0.21 -0.47 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -2.694 27.001 25.243 -0.50 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -2.389 27.818 26.508 -0.02 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -2.277 27.789 23.990 -0.47 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.945 29.435 22.771 -0.13 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -8.580 29.855 21.977 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.967 30.414 21.412 -0.29 -0.28 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.027 30.503 20.626 -0.28 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -11.836 34.019 25.804 -0.49 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -12.999 33.555 26.696 -0.48 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -12.100 35.441 25.286 -0.63 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.981 32.260 21.420 -0.19 +0.42 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.651 32.954 21.504 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -13.411 33.983 23.498 -0.04 +0.49 -0.357 OA DOCKED: ATOM 44 H UNK 0 -13.996 33.724 22.766 +0.34 -0.27 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 192 of 250 Run: 192 Seed: 1974944833 417352462 [ Run 192 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.922 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.449 31.400 21.219 quatxyzw 0.400823 -0.061177 0.894832 -0.186745 center -0.031 -0.021 0.194 ntor 11 -45.1204 43.6784 -166.3895 -27.2632 -90.8871 -152.0656 -176.0835 -179.6961 178.3053 -167.7394 -24.7682 State: -11.449 31.400 21.219 0.408 -0.062 0.911 -158.474 -45.12 43.68 -166.39 -27.26 -90.89 -152.07 -176.08 -179.70 178.31 -167.74 -24.77 DOCKED: MODEL 192 DOCKED: USER Run = 192 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.61 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 90.86 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.89 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.71 kcal/mol DOCKED: USER Electrostatic Energy = -0.18 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.03 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.03 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.449157 31.399804 21.219112 DOCKED: USER NEWDPF quaternion0 0.400823 -0.061177 0.894832 -0.186745 DOCKED: USER NEWDPF axisangle0 0.408001 -0.062273 0.910855 -158.474250 DOCKED: USER NEWDPF quat0 0.408001 -0.062273 0.910855 -158.474250 DOCKED: USER NEWDPF dihe0 -45.12 43.68 -166.39 -27.26 -90.89 -152.07 -176.08 -179.70 178.31 -167.74 -24.77 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.435 31.689 21.311 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.279 32.145 23.382 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.955 32.632 23.493 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.188 32.381 24.424 -0.37 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.738 31.210 21.201 -0.32 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.046 32.395 22.450 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.654 31.436 22.229 -0.08 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.580 33.340 24.646 -0.32 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.798 33.086 25.563 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.496 33.566 25.674 -0.34 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.195 30.449 19.997 -0.11 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.486 31.452 20.237 -0.43 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.697 32.031 18.989 -0.51 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.789 31.806 17.954 -0.49 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.883 32.901 18.717 -0.41 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.657 30.999 18.154 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.445 30.410 19.423 -0.41 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.735 30.762 17.123 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.368 30.647 20.454 -0.32 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.313 29.602 19.624 -0.37 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.406 29.377 18.588 -0.35 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.615 29.957 17.340 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.216 30.105 21.702 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.368 30.742 22.416 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.001 28.947 20.895 -0.22 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.662 27.769 20.970 -0.25 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.307 28.590 18.783 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.548 27.828 19.336 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.724 29.730 16.333 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.999 29.173 16.660 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.918 31.361 15.760 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.930 32.897 15.799 -0.45 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -10.183 30.838 15.061 -0.50 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.753 32.841 22.500 -0.06 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.148 32.211 22.920 +0.14 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.238 33.885 24.860 -0.33 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.236 33.177 24.925 -0.33 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.603 31.887 24.352 -0.46 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.701 30.370 24.580 -0.39 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.284 32.269 23.028 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.131 34.256 26.794 -0.28 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.839 34.269 27.454 +0.15 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.688 33.314 26.572 -0.28 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.538 32.909 26.330 -0.38 -0.70 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 193 of 250 Run: 193 Seed: 1266432442 1546729664 [ Run 193 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.275 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.455 31.430 21.337 quatxyzw 0.092669 -0.419469 0.106464 0.896729 center -0.031 -0.021 0.194 ntor 11 -69.5569 -13.2413 1.2089 -45.5542 -89.0482 -148.5703 179.8237 2.7867 -171.6711 0.3636 -24.8525 State: -11.455 31.430 21.337 0.209 -0.948 0.241 52.537 -69.56 -13.24 1.21 -45.55 -89.05 -148.57 179.82 2.79 -171.67 0.36 -24.85 DOCKED: MODEL 193 DOCKED: USER Run = 193 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.57 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 95.85 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.86 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.89 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.42 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.42 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.454755 31.429503 21.337425 DOCKED: USER NEWDPF quaternion0 0.092669 -0.419469 0.106464 0.896729 DOCKED: USER NEWDPF axisangle0 0.209384 -0.947783 0.240554 52.537110 DOCKED: USER NEWDPF quat0 0.209384 -0.947783 0.240554 52.537110 DOCKED: USER NEWDPF dihe0 -69.56 -13.24 1.21 -45.55 -89.05 -148.57 179.82 2.79 -171.67 0.36 -24.85 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.511 31.284 20.318 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.734 30.890 18.177 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.538 30.200 19.397 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.838 30.682 17.117 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.705 31.964 19.117 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.434 30.408 20.456 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.823 31.768 18.054 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.448 29.322 19.520 -0.41 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.761 29.806 17.258 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.566 29.126 18.456 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.847 32.911 18.928 -0.45 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.434 31.491 21.421 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.761 31.090 21.295 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.651 31.287 22.351 +0.02 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.272 30.447 20.046 -0.01 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.225 31.886 23.548 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.875 32.293 23.674 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.108 32.092 24.619 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.993 32.088 22.601 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.449 32.892 24.870 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.339 33.089 25.926 -0.27 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.666 32.689 25.802 -0.34 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.677 32.460 22.665 -0.00 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.068 31.707 22.705 +0.14 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.077 33.349 25.103 -0.30 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.633 34.389 24.622 -0.47 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.924 33.674 27.088 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.482 33.366 27.823 -0.26 -0.39 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.531 32.886 26.838 -0.30 +0.79 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.030 33.007 27.660 -0.26 -0.43 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.548 31.680 24.533 -0.50 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.717 30.153 24.552 -0.16 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.249 32.275 23.301 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.296 29.769 21.659 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.758 30.264 22.295 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.156 28.560 20.735 -0.31 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.952 29.096 21.822 -0.18 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -9.005 31.389 15.805 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.255 30.410 14.646 -0.60 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.811 32.301 15.480 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.509 28.271 18.576 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.974 28.246 17.768 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.894 29.607 16.222 -0.18 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.243 28.937 16.489 +0.22 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 194 of 250 Run: 194 Seed: 2086136854 995676015 [ Run 194 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.524 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -8.429 30.502 24.501 quatxyzw 0.214638 0.954516 0.201009 -0.049248 center -0.031 -0.021 0.194 ntor 11 -138.8636 -159.3361 -44.3119 -30.0223 96.0452 -24.0935 172.3060 10.1462 14.5179 -20.5789 -148.3609 State: -8.429 30.502 24.501 0.215 0.956 0.201 -174.354 -138.86 -159.34 -44.31 -30.02 96.05 -24.09 172.31 10.15 14.52 -20.58 -148.36 DOCKED: MODEL 194 DOCKED: USER Run = 194 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.09 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 1.18 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -11.37 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.31 kcal/mol DOCKED: USER Electrostatic Energy = -0.06 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.15 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.15 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -8.429284 30.502221 24.501322 DOCKED: USER NEWDPF quaternion0 0.214638 0.954516 0.201009 -0.049248 DOCKED: USER NEWDPF axisangle0 0.214899 0.955675 0.201253 -174.354263 DOCKED: USER NEWDPF quat0 0.214899 0.955675 0.201253 -174.354263 DOCKED: USER NEWDPF dihe0 -138.86 -159.34 -44.31 -30.02 96.05 -24.09 172.31 10.15 14.52 -20.58 -148.36 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -9.189 30.667 25.180 -0.25 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -11.561 32.165 25.316 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -11.248 31.441 24.142 -0.24 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -12.750 32.909 25.369 -0.35 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -9.497 31.379 26.337 -0.35 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.058 30.698 24.090 -0.18 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.675 32.123 26.405 -0.39 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.134 31.484 23.053 -0.25 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -13.619 32.940 24.277 -0.26 -0.16 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.312 32.228 23.121 -0.25 -0.15 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.591 31.371 27.527 -0.25 -0.05 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -7.961 29.892 25.116 -0.26 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.735 30.523 25.304 -0.36 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -5.553 29.784 25.243 -0.38 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -6.641 31.992 25.573 -0.51 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.583 28.402 24.994 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -6.831 27.761 24.803 -0.24 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.404 27.644 24.929 -0.35 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -8.010 28.520 24.867 -0.19 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -6.861 26.380 24.554 -0.27 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -5.679 25.640 24.493 -0.31 -0.16 +0.114 A DOCKED: ATOM 22 C UNK 0 -4.453 26.271 24.681 -0.29 -0.16 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -9.245 27.957 24.691 -0.07 +0.44 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.336 27.094 25.123 +0.14 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.096 25.622 24.342 -0.02 -0.25 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.909 25.413 25.239 -0.86 +0.29 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -5.709 24.297 24.248 -0.30 +0.52 -0.357 OA DOCKED: ATOM 28 H UNK 0 -4.832 24.003 23.951 -0.43 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -3.302 25.541 24.618 -0.07 +0.60 -0.357 OA DOCKED: ATOM 30 H UNK 0 -3.519 24.601 24.507 -0.06 -0.38 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -3.058 28.277 25.122 -0.45 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -2.314 28.476 23.793 -0.46 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -2.181 27.488 26.108 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -9.701 29.978 22.981 -0.12 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.103 29.097 22.952 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.905 30.772 21.794 -0.26 -0.28 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.893 29.546 21.718 -0.14 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -13.128 33.691 26.592 -0.50 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -14.622 33.560 26.927 -0.50 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -12.738 35.174 26.477 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -14.174 32.268 22.064 -0.16 +0.44 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.993 32.736 22.285 +0.16 -0.27 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -14.774 33.664 24.336 -0.01 +0.58 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.319 33.439 23.563 +0.20 -0.32 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 195 of 250 Run: 195 Seed: 1771779239 1791128418 [ Run 195 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.382 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.706 30.423 22.938 quatxyzw -0.302584 -0.405584 0.861457 -0.042864 center -0.031 -0.021 0.194 ntor 11 104.4594 -22.4804 -22.1740 -40.5125 -111.3420 -165.9554 168.9833 22.1589 180.0000 -0.3407 23.2440 State: -11.706 30.423 22.938 -0.303 -0.406 0.862 -175.087 104.46 -22.48 -22.17 -40.51 -111.34 -165.96 168.98 22.16 180.00 -0.34 23.24 DOCKED: MODEL 195 DOCKED: USER Run = 195 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.60 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.70 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.88 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.95 kcal/mol DOCKED: USER Electrostatic Energy = +0.08 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.50 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.50 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.705719 30.422957 22.937699 DOCKED: USER NEWDPF quaternion0 -0.302584 -0.405584 0.861457 -0.042864 DOCKED: USER NEWDPF axisangle0 -0.302862 -0.405957 0.862249 -175.086613 DOCKED: USER NEWDPF quat0 -0.302862 -0.405957 0.862249 -175.086613 DOCKED: USER NEWDPF dihe0 104.46 -22.48 -22.17 -40.51 -111.34 -165.96 168.98 22.16 180.00 -0.34 23.24 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.909 31.056 22.148 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.105 31.705 20.522 -0.41 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.276 31.569 21.920 -0.26 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.212 32.029 19.722 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.740 31.189 20.772 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.168 31.245 22.718 -0.24 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.831 31.511 19.964 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.550 31.762 22.477 -0.13 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.472 32.217 20.293 -0.32 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.641 32.084 21.668 -0.00 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.407 30.995 20.123 -0.43 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.769 30.722 22.985 -0.26 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.287 31.653 23.901 -0.20 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.193 31.337 24.707 -0.23 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.914 33.002 24.052 -0.41 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.566 30.084 24.607 -0.23 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.056 29.138 23.675 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.464 29.751 25.409 -0.31 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.158 29.472 22.873 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.430 27.885 23.575 -0.21 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.335 27.570 24.381 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.853 28.500 25.297 -0.24 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.678 28.599 21.955 -0.18 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.140 28.524 21.152 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.857 26.838 22.646 -0.26 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.749 26.947 21.427 -0.27 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.724 26.352 24.282 -0.12 +0.45 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.023 26.287 24.951 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.781 28.184 26.079 -0.00 +0.57 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.628 27.227 26.049 +0.01 -0.35 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.906 30.720 26.409 -0.46 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.927 31.081 27.500 -0.39 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.368 31.997 25.743 -0.54 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.271 31.100 24.076 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.786 30.323 24.339 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.834 31.646 23.908 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.921 30.563 24.483 -0.29 +0.49 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.082 32.186 18.236 -0.62 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.435 33.607 17.768 -0.49 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.920 31.151 17.467 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.879 32.273 22.210 -0.45 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.502 32.638 21.564 +0.19 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.543 32.534 19.510 -0.45 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.216 32.962 20.066 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 196 of 250 Run: 196 Seed: 2090138751 229621728 [ Run 196 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.362 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.731 30.414 22.933 quatxyzw 0.303289 0.407069 -0.860388 0.045206 center -0.031 -0.021 0.194 ntor 11 121.2911 -15.1488 -32.8054 -51.6244 -118.5707 -166.5769 171.8153 19.8218 -180.0000 0.8275 23.6452 State: -11.731 30.414 22.933 0.304 0.407 -0.861 174.818 121.29 -15.15 -32.81 -51.62 -118.57 -166.58 171.82 19.82 -180.00 0.83 23.65 DOCKED: MODEL 196 DOCKED: USER Run = 196 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.60 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.67 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.88 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.96 kcal/mol DOCKED: USER Electrostatic Energy = +0.07 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.48 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.48 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.731428 30.414117 22.933179 DOCKED: USER NEWDPF quaternion0 0.303289 0.407069 -0.860388 0.045206 DOCKED: USER NEWDPF axisangle0 0.303599 0.407486 -0.861268 174.818024 DOCKED: USER NEWDPF quat0 0.303599 0.407486 -0.861268 174.818024 DOCKED: USER NEWDPF dihe0 121.29 -15.15 -32.81 -51.62 -118.57 -166.58 171.82 19.82 -180.00 0.83 23.65 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.932 31.051 22.147 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.126 31.717 20.523 -0.41 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.297 31.575 21.920 -0.26 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.232 32.049 19.725 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.763 31.191 20.772 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.190 31.242 22.717 -0.24 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.852 31.521 19.964 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.571 31.770 22.478 -0.13 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.490 32.238 20.297 -0.32 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.660 32.100 21.671 +0.00 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.430 30.995 20.121 -0.44 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.793 30.709 22.982 -0.26 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.314 31.631 23.908 -0.20 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.220 31.307 24.712 -0.23 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.941 32.979 24.072 -0.40 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.593 30.055 24.601 -0.23 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.082 29.119 23.659 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.492 29.714 25.402 -0.31 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.183 29.461 22.858 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.455 27.867 23.547 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.361 27.544 24.351 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.881 28.465 25.278 -0.23 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.700 28.597 21.930 -0.17 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.057 28.329 21.257 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.880 26.830 22.606 -0.27 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.652 26.892 21.401 -0.26 +0.30 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.750 26.328 24.241 -0.12 +0.45 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.948 26.317 24.790 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.810 28.141 26.058 -0.03 +0.56 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.763 27.177 26.161 -0.00 -0.35 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.936 30.673 26.412 -0.46 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.959 31.022 27.505 -0.40 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.398 31.957 25.760 -0.54 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.294 31.092 24.074 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.902 30.384 24.335 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.855 31.648 23.909 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.958 30.563 24.476 -0.29 +0.49 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.100 32.212 18.239 -0.62 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.420 33.644 17.782 -0.48 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.964 31.203 17.466 -0.58 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.898 32.291 22.214 -0.44 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.531 32.620 21.559 +0.20 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.561 32.564 19.515 -0.44 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.247 32.958 20.080 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 197 of 250 Run: 197 Seed: 1889838461 334747044 [ Run 197 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.246 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.753 30.416 22.846 quatxyzw -0.298449 -0.410146 0.860359 -0.049919 center -0.031 -0.021 0.194 ntor 11 144.2899 4.9841 -16.8024 -19.6287 -121.9062 -163.5228 171.5809 14.3525 -179.6474 -7.6351 23.3737 State: -11.753 30.416 22.846 -0.299 -0.411 0.861 -174.277 144.29 4.98 -16.80 -19.63 -121.91 -163.52 171.58 14.35 -179.65 -7.64 23.37 DOCKED: MODEL 197 DOCKED: USER Run = 197 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.64 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.53 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.92 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.98 kcal/mol DOCKED: USER Electrostatic Energy = +0.07 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.33 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.33 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.752834 30.415868 22.846130 DOCKED: USER NEWDPF quaternion0 -0.298449 -0.410146 0.860359 -0.049919 DOCKED: USER NEWDPF axisangle0 -0.298821 -0.410658 0.861433 -174.277298 DOCKED: USER NEWDPF quat0 -0.298821 -0.410658 0.861433 -174.277298 DOCKED: USER NEWDPF dihe0 144.29 4.98 -16.80 -19.63 -121.91 -163.52 171.58 14.35 -179.65 -7.64 23.37 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.961 31.060 22.068 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.173 31.744 20.476 -0.41 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.327 31.591 21.874 -0.27 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.287 32.086 19.694 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.808 31.211 20.692 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.212 31.249 22.655 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.906 31.551 19.901 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.594 31.784 22.449 -0.11 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.538 32.274 20.282 -0.33 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.692 32.124 21.657 +0.01 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.484 31.018 20.024 -0.44 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.813 30.708 22.887 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.317 31.623 23.811 -0.18 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.215 31.290 24.599 -0.22 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.936 32.973 23.989 -0.40 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.596 30.036 24.473 -0.21 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.101 29.106 23.533 -0.23 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.486 29.685 25.258 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.211 29.458 22.748 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.482 27.852 23.407 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.380 27.519 24.196 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.883 28.434 25.120 -0.23 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.745 28.601 21.823 -0.16 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.078 28.065 21.370 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.925 26.821 22.467 -0.27 -0.25 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.430 26.683 21.351 -0.26 +0.29 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.777 26.301 24.072 -0.12 +0.44 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.126 26.187 24.785 +0.15 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.804 28.101 25.885 -0.16 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.454 27.243 25.597 +0.08 -0.33 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.912 30.636 26.266 -0.45 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.916 30.979 27.378 -0.44 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.384 31.924 25.614 -0.53 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.300 31.087 24.012 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.945 30.413 24.275 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.861 31.651 23.882 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.906 30.563 24.451 -0.29 +0.49 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.173 32.262 18.208 -0.61 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.693 33.632 17.744 -0.56 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.879 31.137 17.435 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.923 32.313 22.217 -0.42 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.562 32.652 21.572 +0.20 -0.26 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.617 32.608 19.516 -0.43 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.328 32.917 20.102 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 198 of 250 Run: 198 Seed: 1263508635 933030664 [ Run 198 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.797 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.548 31.523 21.309 quatxyzw -0.107535 0.400815 -0.113191 -0.902757 center -0.031 -0.021 0.194 ntor 11 112.9468 -14.8435 -10.3363 -180.0000 -52.2585 44.1177 31.8440 -16.9427 -162.6568 175.5994 -25.9632 State: -11.548 31.523 21.309 -0.250 0.932 -0.263 -50.954 112.95 -14.84 -10.34 -180.00 -52.26 44.12 31.84 -16.94 -162.66 175.60 -25.96 DOCKED: MODEL 198 DOCKED: USER Run = 198 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.83 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 62.28 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.11 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.01 kcal/mol DOCKED: USER Electrostatic Energy = -0.10 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.69 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.69 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.548340 31.523165 21.309202 DOCKED: USER NEWDPF quaternion0 -0.107535 0.400815 -0.113191 -0.902757 DOCKED: USER NEWDPF axisangle0 -0.249995 0.931804 -0.263143 -50.954154 DOCKED: USER NEWDPF quat0 -0.249995 0.931804 -0.263143 -50.954154 DOCKED: USER NEWDPF dihe0 112.95 -14.84 -10.34 -180.00 -52.26 44.12 31.84 -16.94 -162.66 175.60 -25.96 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.566 31.342 20.294 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.710 30.883 18.235 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.556 30.237 19.484 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.775 30.643 17.216 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.719 31.978 19.064 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.492 30.477 20.502 -0.33 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.798 31.750 18.041 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.468 29.370 19.678 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.700 29.779 17.427 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.547 29.143 18.655 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.858 32.912 18.800 -0.44 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.530 31.582 21.354 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.855 31.190 21.185 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.784 31.419 22.201 +0.08 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.323 30.523 19.931 -0.10 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.400 32.041 23.399 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.052 32.439 23.570 -0.30 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.322 32.279 24.430 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.130 32.202 22.538 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.667 33.062 24.768 -0.30 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.597 33.290 25.783 -0.32 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.922 32.899 25.615 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.814 32.563 22.645 -0.16 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.681 33.522 22.662 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.302 33.511 25.045 -0.30 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.819 34.520 24.537 -0.39 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.223 33.897 26.948 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.911 33.759 27.620 -0.07 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.825 33.127 26.612 -0.28 +0.87 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.549 32.484 26.548 -0.37 -0.65 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.761 31.878 24.296 -0.43 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.974 30.380 24.563 -0.47 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.345 32.260 22.926 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.394 29.882 21.731 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.425 30.514 22.465 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.217 28.653 20.929 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.926 27.460 20.964 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.897 31.303 15.874 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.907 32.836 15.980 -0.41 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -10.133 30.817 15.099 -0.51 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.490 28.298 18.843 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.716 27.567 19.436 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.795 29.549 16.431 -0.17 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.997 29.156 16.824 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 199 of 250 Run: 199 Seed: 1260262727 1337620376 [ Run 199 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.338 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.430 31.167 21.282 quatxyzw 0.399230 -0.125783 0.884501 -0.206038 center -0.031 -0.021 0.194 ntor 11 -80.7570 121.7851 111.4764 -33.0055 -93.1727 -154.4881 -164.3394 -25.0767 2.7042 -162.1969 -28.3629 State: -11.430 31.167 21.282 0.408 -0.129 0.904 -156.220 -80.76 121.79 111.48 -33.01 -93.17 -154.49 -164.34 -25.08 2.70 -162.20 -28.36 DOCKED: MODEL 199 DOCKED: USER Run = 199 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.77 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 68.69 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.05 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.10 kcal/mol DOCKED: USER Electrostatic Energy = +0.05 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.28 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.28 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.429569 31.167000 21.282221 DOCKED: USER NEWDPF quaternion0 0.399230 -0.125783 0.884501 -0.206038 DOCKED: USER NEWDPF axisangle0 0.407983 -0.128541 0.903895 -156.219510 DOCKED: USER NEWDPF quat0 0.407983 -0.128541 0.903895 -156.219510 DOCKED: USER NEWDPF dihe0 -80.76 121.79 111.48 -33.01 -93.17 -154.49 -164.34 -25.08 2.70 -162.20 -28.36 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.388 31.534 21.392 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.226 31.947 23.476 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.866 32.297 23.651 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.132 32.159 24.526 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.726 31.189 21.218 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.961 32.085 22.600 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.639 31.393 22.252 -0.06 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.453 32.850 24.875 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.704 32.709 25.735 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.367 33.054 25.909 -0.27 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.223 30.596 19.938 -0.21 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.442 31.320 20.310 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.616 31.982 19.098 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.711 31.779 18.056 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.761 32.917 18.872 -0.44 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.618 30.912 18.213 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.441 30.239 19.446 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.698 30.697 17.175 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.361 30.455 20.484 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.348 29.372 19.604 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.442 29.170 18.561 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.616 29.832 17.349 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.242 29.834 21.698 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.834 30.393 22.375 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.074 28.630 20.835 -0.29 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -6.936 28.351 21.204 -0.22 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.380 28.325 18.714 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.979 28.465 19.588 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.728 29.626 16.335 -0.18 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.983 29.094 16.658 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.844 31.384 15.850 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.119 30.392 14.708 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.625 32.257 15.511 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.634 32.403 22.711 +0.03 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.103 31.696 23.105 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.073 33.247 25.159 -0.29 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.147 32.441 25.206 -0.21 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.584 31.806 24.388 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.838 30.304 24.595 -0.38 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.166 32.260 23.039 -0.35 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.966 33.594 27.098 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.616 33.442 27.799 -0.24 -0.39 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.591 32.914 26.752 -0.31 +0.81 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.103 32.911 27.592 -0.28 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 200 of 250 Run: 200 Seed: 999617775 1988593544 [ Run 200 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.497 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.404 31.474 21.421 quatxyzw -0.096633 0.386845 -0.115933 -0.909710 center -0.031 -0.021 0.194 ntor 11 -71.2873 175.3169 -4.4466 -24.3028 -42.3155 26.8795 9.0804 16.4110 -161.4421 19.0387 -26.1068 State: -11.404 31.474 21.421 -0.233 0.932 -0.279 -49.069 -71.29 175.32 -4.45 -24.30 -42.32 26.88 9.08 16.41 -161.44 19.04 -26.11 DOCKED: MODEL 200 DOCKED: USER Run = 200 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.37 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 135.83 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.65 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.74 kcal/mol DOCKED: USER Electrostatic Energy = +0.09 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.85 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.85 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.404167 31.473796 21.421044 DOCKED: USER NEWDPF quaternion0 -0.096633 0.386845 -0.115933 -0.909710 DOCKED: USER NEWDPF axisangle0 -0.232714 0.931609 -0.279192 -49.069330 DOCKED: USER NEWDPF quat0 -0.232714 0.931609 -0.279192 -49.069330 DOCKED: USER NEWDPF dihe0 -71.29 175.32 -4.45 -24.30 -42.32 26.88 9.08 16.41 -161.44 19.04 -26.11 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.389 31.309 20.403 -0.41 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.469 30.865 18.401 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.362 30.198 19.644 -0.40 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.502 30.632 17.410 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.495 31.965 19.179 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.330 30.431 20.634 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.542 31.745 18.184 -0.53 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.289 29.318 19.861 -0.37 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.442 29.755 17.643 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.336 29.098 18.866 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.615 32.914 18.892 -0.45 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.386 31.541 21.434 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.709 31.167 21.213 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.670 31.388 22.200 -0.00 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.140 30.527 19.932 -0.23 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.320 31.986 23.422 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.975 32.365 23.645 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.275 32.216 24.424 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.021 32.136 22.641 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.625 32.963 24.867 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.586 33.184 25.854 -0.31 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.909 32.810 25.633 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.705 32.480 22.800 -0.06 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.121 31.716 22.915 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.265 33.392 25.198 -0.30 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.478 32.684 25.822 -0.24 +0.37 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.246 33.767 27.041 -0.27 +0.60 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.913 33.546 27.712 -0.21 -0.39 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.843 33.032 26.602 -0.29 +0.87 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.426 33.470 27.362 +0.07 -0.45 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.713 31.834 24.234 -0.46 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.956 30.339 24.496 -0.43 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.237 32.219 22.841 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.280 29.815 21.856 -0.19 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.482 30.411 22.592 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.087 28.579 21.108 -0.28 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.115 27.352 21.165 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.572 31.314 16.076 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.191 30.412 14.996 -0.60 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.200 31.830 15.614 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.294 28.241 19.076 -0.23 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.410 27.726 19.888 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.506 29.532 16.675 -0.15 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.015 28.724 16.901 +0.20 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 201 of 250 Run: 201 Seed: 1380116665 1245355009 [ Run 201 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.901 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.008 27.772 20.487 quatxyzw 0.844910 -0.184996 0.499837 -0.045462 center -0.031 -0.021 0.194 ntor 11 -124.0637 -158.4896 -15.7520 -24.1848 -123.9958 -173.2842 158.1809 -12.9962 -13.3113 -179.6881 151.8344 State: -6.008 27.772 20.487 0.846 -0.185 0.500 -174.789 -124.06 -158.49 -15.75 -24.18 -124.00 -173.28 158.18 -13.00 -13.31 -179.69 151.83 DOCKED: MODEL 201 DOCKED: USER Run = 201 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.36 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 137.88 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.64 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.37 kcal/mol DOCKED: USER Electrostatic Energy = -0.27 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.26 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.26 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.007698 27.771921 20.487046 DOCKED: USER NEWDPF quaternion0 0.844910 -0.184996 0.499837 -0.045462 DOCKED: USER NEWDPF axisangle0 0.845784 -0.185188 0.500354 -174.788615 DOCKED: USER NEWDPF quat0 0.845784 -0.185188 0.500354 -174.788615 DOCKED: USER NEWDPF dihe0 -124.06 -158.49 -15.75 -24.18 -124.00 -173.28 158.18 -13.00 -13.31 -179.69 151.83 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.302 27.647 21.468 -0.30 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.239 26.563 23.832 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.432 27.375 23.000 -0.32 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.693 26.029 25.010 -0.38 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.097 26.849 22.286 -0.24 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -4.979 27.909 21.823 -0.31 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.570 26.310 23.460 -0.31 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.102 27.628 23.371 -0.27 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.369 26.291 25.362 -0.35 -0.19 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.574 27.089 24.545 -0.27 -0.20 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.521 26.544 21.942 -0.40 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.858 28.207 20.247 -0.39 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.310 27.860 19.016 -0.46 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.840 28.395 17.842 -0.42 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -5.152 26.919 18.909 -0.33 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.926 29.283 17.884 -0.47 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.483 29.636 19.137 -0.44 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.471 29.831 16.712 -0.45 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.938 29.088 20.308 -0.32 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.570 30.524 19.179 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.100 31.059 18.004 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.552 30.713 16.772 -0.37 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.433 29.390 21.548 -0.09 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.381 29.209 21.635 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.217 30.952 20.420 -0.22 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.880 30.190 21.121 -0.26 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.155 31.924 18.046 -0.28 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.490 32.070 17.145 +0.23 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -10.074 31.242 15.629 -0.24 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.798 31.848 15.853 +0.25 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.914 29.491 15.361 -0.54 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.655 30.743 14.508 +0.04 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.810 28.504 14.595 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.247 28.701 20.978 -0.18 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.428 28.282 20.675 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.184 28.454 22.584 -0.03 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.552 28.015 21.626 -0.43 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.509 25.164 25.925 -0.51 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.968 23.867 25.241 -0.48 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.719 25.914 26.506 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.281 27.337 24.907 -0.12 +0.85 -0.357 OA DOCKED: ATOM 42 H UNK 0 -1.139 27.190 25.854 -0.34 -0.73 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.846 25.769 26.510 -0.30 +0.74 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.880 25.880 26.487 -0.21 -0.62 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 202 of 250 Run: 202 Seed: 621348683 1793072512 [ Run 202 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -12.928 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.442 31.285 22.930 quatxyzw -0.012701 0.858711 0.458766 -0.228009 center -0.031 -0.021 0.194 ntor 11 67.2378 -179.3295 -25.8948 -22.5522 -108.3622 -152.3383 175.7255 -10.1818 -179.9863 175.0184 -153.9664 State: -11.442 31.285 22.930 -0.013 0.882 0.471 -153.640 67.24 -179.33 -25.89 -22.55 -108.36 -152.34 175.73 -10.18 -179.99 175.02 -153.97 DOCKED: MODEL 202 DOCKED: USER Run = 202 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -5.34 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 121.54 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -8.62 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -8.51 kcal/mol DOCKED: USER Electrostatic Energy = -0.11 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.31 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.31 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.442375 31.284775 22.930472 DOCKED: USER NEWDPF quaternion0 -0.012701 0.858711 0.458766 -0.228009 DOCKED: USER NEWDPF axisangle0 -0.013045 0.881942 0.471177 -153.640206 DOCKED: USER NEWDPF quat0 -0.013045 0.881942 0.471177 -153.640206 DOCKED: USER NEWDPF dihe0 67.24 -179.33 -25.89 -22.55 -108.36 -152.34 175.73 -10.18 -179.99 175.02 -153.97 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.407 30.938 23.049 -0.26 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.990 31.667 22.219 -0.23 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -13.916 31.695 21.298 -0.34 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -16.275 32.033 21.789 -0.06 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.463 30.910 23.956 -0.28 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.632 31.328 21.729 -0.30 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.746 31.271 23.545 -0.30 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -14.160 32.091 19.973 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.499 32.424 20.468 -0.09 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -15.443 32.452 19.561 -0.35 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -13.264 30.497 25.380 -0.28 -0.05 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.073 30.559 23.483 -0.25 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.419 31.317 24.450 -0.24 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.139 30.957 24.870 -0.25 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -11.054 32.525 25.062 -0.37 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.496 29.832 24.329 -0.21 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.162 29.061 23.346 -0.24 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.207 29.456 24.740 -0.28 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.450 29.438 22.935 -0.24 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.519 27.936 22.805 -0.26 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.238 27.576 23.225 -0.20 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.583 28.334 24.192 -0.20 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -11.144 28.732 21.989 -0.14 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -11.281 29.226 21.168 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -9.118 27.073 21.785 -0.19 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.810 26.097 22.064 -0.17 +0.29 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.612 26.483 22.698 -0.13 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.733 26.386 23.101 +0.13 -0.27 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.330 27.976 24.596 -0.13 +0.50 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.030 27.210 24.082 +0.14 -0.30 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.460 30.242 25.777 -0.44 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.180 30.244 27.134 -0.49 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.180 31.683 25.322 -0.48 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -11.554 31.336 20.884 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -11.263 32.228 20.644 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -13.122 32.154 18.943 -0.41 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -12.152 32.904 19.022 -0.35 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -17.445 32.017 22.727 -0.40 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -17.215 32.909 23.958 +0.13 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.818 30.592 23.167 -0.07 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -15.681 32.835 18.272 -0.33 +0.44 -0.357 OA DOCKED: ATOM 42 H UNK 0 -16.620 33.011 18.117 +0.20 -0.27 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.751 32.778 20.057 +0.04 +0.36 -0.357 OA DOCKED: ATOM 44 H UNK 0 -17.685 33.168 19.169 +0.19 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 203 of 250 Run: 203 Seed: 1916355788 1099301760 [ Run 203 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.283 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.435 31.474 21.304 quatxyzw 0.100928 -0.419666 0.101736 0.896294 center -0.031 -0.021 0.194 ntor 11 124.2425 -14.2395 -10.5114 -50.3687 105.6211 -20.3448 179.9463 -4.4489 -169.5932 3.4084 -26.3925 State: -11.435 31.474 21.304 0.228 -0.946 0.229 52.650 124.24 -14.24 -10.51 -50.37 105.62 -20.34 179.95 -4.45 -169.59 3.41 -26.39 DOCKED: MODEL 203 DOCKED: USER Run = 203 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.86 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 58.74 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.15 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.17 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.14 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.14 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.434635 31.473583 21.304072 DOCKED: USER NEWDPF quaternion0 0.100928 -0.419666 0.101736 0.896294 DOCKED: USER NEWDPF axisangle0 0.227593 -0.946346 0.229415 52.649667 DOCKED: USER NEWDPF quat0 0.227593 -0.946346 0.229415 52.649667 DOCKED: USER NEWDPF dihe0 124.24 -14.24 -10.51 -50.37 105.62 -20.34 179.95 -4.45 -169.59 3.41 -26.39 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.492 31.316 20.286 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.716 30.926 18.144 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.505 30.252 19.370 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.820 30.720 17.083 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.700 31.980 19.079 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.402 30.458 20.430 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.819 31.786 18.015 -0.50 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.402 29.392 19.499 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.730 29.862 17.230 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.521 29.199 18.435 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.857 32.908 18.884 -0.47 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.414 31.521 21.390 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.743 31.128 21.262 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.633 31.322 22.318 -0.02 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.257 30.495 20.008 -0.08 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.204 31.912 23.519 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.852 32.312 23.648 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.086 32.116 24.591 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.971 32.108 22.575 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.423 32.901 24.848 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.313 33.096 25.905 -0.28 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.643 32.703 25.777 -0.34 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.653 32.473 22.641 +0.03 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.525 33.409 22.854 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.050 33.349 25.084 -0.30 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.594 34.381 24.596 -0.49 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.896 33.671 27.071 -0.27 +0.58 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.558 33.513 27.765 -0.21 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.506 32.899 26.814 -0.31 +0.79 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.010 32.936 27.648 -0.30 -0.43 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.528 31.712 24.501 -0.50 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.709 30.187 24.563 -0.20 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.213 32.277 23.246 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.249 29.835 21.640 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.494 28.898 21.620 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.094 28.648 20.722 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.784 27.713 21.122 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -9.003 31.410 15.764 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.316 30.421 14.630 -0.60 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.791 32.278 15.390 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.450 28.361 18.560 -0.24 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.917 28.337 17.752 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.864 29.666 16.193 -0.20 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.137 29.098 16.501 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 204 of 250 Run: 204 Seed: 118631686 2070927222 [ Run 204 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.038 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.734 30.433 22.858 quatxyzw -0.297124 -0.406278 0.862856 -0.046195 center -0.031 -0.021 0.194 ntor 11 134.2918 9.6993 -180.0000 -20.7816 -117.9863 -165.7179 168.0092 22.7625 180.0000 -2.4565 23.5369 State: -11.734 30.433 22.858 -0.297 -0.407 0.864 -174.705 134.29 9.70 -180.00 -20.78 -117.99 -165.72 168.01 22.76 180.00 -2.46 23.54 DOCKED: MODEL 204 DOCKED: USER Run = 204 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.61 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.65 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.89 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.00 kcal/mol DOCKED: USER Electrostatic Energy = +0.11 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.15 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.15 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.733755 30.432910 22.858297 DOCKED: USER NEWDPF quaternion0 -0.297124 -0.406278 0.862856 -0.046195 DOCKED: USER NEWDPF axisangle0 -0.297442 -0.406712 0.863779 -174.704554 DOCKED: USER NEWDPF quat0 -0.297442 -0.406712 0.863779 -174.704554 DOCKED: USER NEWDPF dihe0 134.29 9.70 -180.00 -20.78 -117.99 -165.72 168.01 22.76 180.00 -2.46 23.54 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.947 31.068 22.073 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.163 31.723 20.477 -0.41 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.316 31.584 21.876 -0.27 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.280 32.050 19.692 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.796 31.205 20.696 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.198 31.256 22.660 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.896 31.530 19.902 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.583 31.776 22.450 -0.12 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.532 32.237 20.280 -0.32 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.683 32.101 21.657 +0.01 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.471 31.012 20.028 -0.44 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.796 30.731 22.895 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.306 31.657 23.811 -0.17 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.201 31.338 24.601 -0.22 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.934 33.004 23.978 -0.40 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.573 30.088 24.486 -0.21 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.072 29.147 23.554 -0.22 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.461 29.751 25.273 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.184 29.484 22.767 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.444 27.896 23.439 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.340 27.577 24.229 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.849 28.503 25.146 -0.23 -0.14 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.713 28.616 21.849 -0.16 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.042 28.192 21.293 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.880 26.854 22.507 -0.27 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.329 26.655 21.427 -0.28 +0.29 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.728 26.362 24.115 -0.12 +0.44 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.881 26.004 23.225 +0.14 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.767 28.184 25.913 -0.14 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.422 27.318 25.644 +0.07 -0.34 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.893 30.715 26.273 -0.45 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.902 31.067 27.377 -0.44 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.366 31.997 25.609 -0.54 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.284 31.108 24.018 -0.13 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.879 30.393 24.288 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.848 31.657 23.885 -0.30 -0.39 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.925 30.573 24.459 -0.29 +0.49 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.169 32.210 18.205 -0.61 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.577 33.617 17.740 -0.52 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.976 31.146 17.444 -0.58 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.915 32.290 22.215 -0.43 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.542 32.670 21.583 +0.19 -0.26 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.613 32.557 19.511 -0.43 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.275 32.993 20.075 +0.18 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 205 of 250 Run: 205 Seed: 1063338644 1988783691 [ Run 205 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.077 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.521 31.520 21.376 quatxyzw 0.106427 -0.397147 0.110646 0.904823 center -0.031 -0.021 0.194 ntor 11 -67.4920 -18.5997 -7.2226 -177.1172 110.4229 -16.6586 173.0517 -8.6148 -161.1483 0.4235 -27.7984 State: -11.521 31.520 21.376 0.250 -0.933 0.260 50.401 -67.49 -18.60 -7.22 -177.12 110.42 -16.66 173.05 -8.61 -161.15 0.42 -27.80 DOCKED: MODEL 205 DOCKED: USER Run = 205 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.31 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 27.55 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.59 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.49 kcal/mol DOCKED: USER Electrostatic Energy = -0.11 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.48 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.48 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.520966 31.520136 21.375796 DOCKED: USER NEWDPF quaternion0 0.106427 -0.397147 0.110646 0.904823 DOCKED: USER NEWDPF axisangle0 0.249954 -0.932735 0.259862 50.401048 DOCKED: USER NEWDPF quat0 0.249954 -0.932735 0.259862 50.401048 DOCKED: USER NEWDPF dihe0 -67.49 -18.60 -7.22 -177.12 110.42 -16.66 173.05 -8.61 -161.15 0.42 -27.80 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.530 31.343 20.360 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.655 30.900 18.314 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.507 30.251 19.562 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.711 30.669 17.302 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.676 31.982 19.131 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.453 30.483 20.574 -0.33 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.746 31.763 18.115 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.417 29.389 19.761 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.633 29.810 17.518 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.486 29.170 18.745 -0.38 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.817 32.911 18.861 -0.46 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.503 31.574 21.413 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.833 31.211 21.218 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.771 31.431 22.226 +0.04 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.296 30.584 19.941 -0.15 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.391 32.016 23.445 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.039 32.385 23.643 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.323 32.246 24.469 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.108 32.156 22.617 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.659 32.970 24.861 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.598 33.190 25.870 -0.31 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.928 32.828 25.675 -0.37 -0.21 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.787 32.491 22.751 -0.13 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.200 31.721 22.789 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.290 33.387 25.167 -0.29 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.759 34.362 24.639 -0.41 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.229 33.762 27.054 -0.27 +0.60 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.905 33.578 27.727 -0.20 -0.39 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.839 33.049 26.665 -0.28 +0.86 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.551 32.392 26.604 -0.35 -0.63 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.768 31.875 24.306 -0.43 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -17.017 30.381 24.569 -0.49 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.316 32.269 22.925 -0.37 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.362 29.883 21.801 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.539 28.931 21.776 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.172 28.668 21.012 -0.28 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.846 27.703 21.365 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.826 31.333 15.961 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.016 30.316 14.825 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.626 32.246 15.661 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.427 28.330 18.938 -0.23 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.916 28.203 18.125 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.719 29.588 16.528 -0.18 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.979 29.079 16.901 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 206 of 250 Run: 206 Seed: 1982044534 708166539 [ Run 206 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.829 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.440 31.557 21.212 quatxyzw -0.407690 0.010090 -0.897588 0.167398 center -0.031 -0.021 0.194 ntor 11 109.8514 -16.6639 -53.8632 -38.5977 -94.9125 -153.5418 -179.7407 173.9217 19.7494 -175.6941 -19.8244 State: -11.440 31.557 21.212 -0.414 0.010 -0.910 160.727 109.85 -16.66 -53.86 -38.60 -94.91 -153.54 -179.74 173.92 19.75 -175.69 -19.82 DOCKED: MODEL 206 DOCKED: USER Run = 206 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.66 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 83.66 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.94 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.74 kcal/mol DOCKED: USER Electrostatic Energy = -0.19 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.89 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.89 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.439783 31.557470 21.212149 DOCKED: USER NEWDPF quaternion0 -0.407690 0.010090 -0.897588 0.167398 DOCKED: USER NEWDPF axisangle0 -0.413525 0.010234 -0.910435 160.726813 DOCKED: USER NEWDPF quat0 -0.413525 0.010234 -0.910435 160.726813 DOCKED: USER NEWDPF dihe0 109.85 -16.66 -53.86 -38.60 -94.91 -153.54 -179.74 173.92 19.75 -175.69 -19.82 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.443 31.776 21.312 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.267 32.244 23.398 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.983 32.837 23.434 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.167 32.486 24.447 -0.36 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.707 31.192 21.275 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.083 32.593 22.384 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.613 31.424 22.311 -0.11 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.637 33.656 24.521 -0.35 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.805 33.303 25.520 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.543 33.887 25.557 -0.36 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.131 30.311 20.144 +0.10 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.504 31.533 20.230 -0.43 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.738 32.087 18.975 -0.51 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.840 31.856 17.932 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.939 32.936 18.703 -0.34 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.695 31.067 18.133 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.459 30.504 19.409 -0.38 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.783 30.824 17.095 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.373 30.747 20.447 -0.31 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.315 29.715 19.610 -0.36 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.417 29.484 18.567 -0.34 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.650 30.038 17.311 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.198 30.230 21.703 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.330 29.271 21.743 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -7.978 29.087 20.889 -0.19 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.581 28.111 21.328 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.305 28.715 18.762 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.051 28.295 17.923 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.768 29.805 16.297 -0.24 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.952 29.423 16.658 +0.16 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.991 31.397 15.724 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.630 30.383 14.762 -0.62 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.689 31.950 15.122 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.828 33.139 22.364 -0.13 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.178 32.622 22.863 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.337 34.317 24.655 -0.35 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.284 33.694 24.768 -0.47 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.540 31.882 24.453 -0.47 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.500 30.353 24.598 -0.33 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.352 32.275 23.208 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.207 34.685 26.612 -0.28 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.921 34.738 27.264 +0.19 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.686 33.536 26.535 -0.27 +0.85 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.541 33.136 26.301 -0.35 -0.72 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 207 of 250 Run: 207 Seed: 560962487 147339808 [ Run 207 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.835 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.436 31.142 21.252 quatxyzw -0.404529 0.127113 -0.881583 0.207390 center -0.031 -0.021 0.194 ntor 11 -18.0266 35.5458 179.8938 -34.0440 -77.3276 -19.1554 -167.4119 -11.7045 166.5929 -163.3152 -28.2107 State: -11.436 31.142 21.252 -0.414 0.130 -0.901 156.061 -18.03 35.55 179.89 -34.04 -77.33 -19.16 -167.41 -11.70 166.59 -163.32 -28.21 DOCKED: MODEL 207 DOCKED: USER Run = 207 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.79 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 66.30 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.07 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.09 kcal/mol DOCKED: USER Electrostatic Energy = +0.01 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.76 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.76 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.436136 31.142463 21.251598 DOCKED: USER NEWDPF quaternion0 -0.404529 0.127113 -0.881583 0.207390 DOCKED: USER NEWDPF axisangle0 -0.413519 0.129939 -0.901176 156.061158 DOCKED: USER NEWDPF quat0 -0.413519 0.129939 -0.901176 156.061158 DOCKED: USER NEWDPF dihe0 -18.03 35.55 179.89 -34.04 -77.33 -19.16 -167.41 -11.70 166.59 -163.32 -28.21 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.392 31.512 21.374 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.204 31.922 23.480 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.842 32.268 23.642 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.098 32.133 24.542 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.733 31.172 21.214 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.949 32.056 22.579 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.634 31.375 22.260 -0.05 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.413 32.814 24.862 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.654 32.676 25.748 -0.33 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.314 33.017 25.908 -0.27 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.247 30.587 19.937 -0.19 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.459 31.299 20.280 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.643 31.969 19.074 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.751 31.768 18.021 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.786 32.912 18.867 -0.46 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.660 30.895 18.161 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.474 30.214 19.388 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.754 30.681 17.111 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.381 30.428 20.437 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.383 29.340 19.528 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.491 29.139 18.475 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.675 29.809 17.268 -0.42 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.252 29.799 21.646 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.751 30.230 22.356 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.100 28.588 20.752 -0.31 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.963 27.367 20.765 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.432 28.288 18.611 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.638 27.619 19.285 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.799 29.605 16.243 -0.15 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.045 29.081 16.559 +0.19 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.910 31.377 15.792 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.135 32.888 15.956 -0.42 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -10.034 30.763 14.941 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.620 32.370 22.676 +0.05 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.055 31.598 22.825 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.028 33.205 25.132 -0.29 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.500 34.182 24.606 -0.55 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.552 31.785 24.419 -0.48 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.806 30.280 24.596 -0.34 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.155 32.271 23.091 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.897 33.550 27.094 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.561 33.439 27.791 -0.24 -0.39 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.529 32.880 26.776 -0.31 +0.80 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.019 33.084 27.578 -0.21 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 208 of 250 Run: 208 Seed: 1511726296 1649842772 [ Run 208 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.093 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.403 31.489 21.457 quatxyzw 0.100817 -0.385380 0.127809 0.908286 center -0.031 -0.021 0.194 ntor 11 -107.3713 -161.7293 -5.8394 -179.9683 -103.5137 -160.3837 171.7010 -10.3943 -166.6141 3.8149 -20.8737 State: -11.403 31.489 21.457 0.241 -0.921 0.306 49.461 -107.37 -161.73 -5.84 -179.97 -103.51 -160.38 171.70 -10.39 -166.61 3.81 -20.87 DOCKED: MODEL 208 DOCKED: USER Run = 208 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.71 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 76.35 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.99 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.89 kcal/mol DOCKED: USER Electrostatic Energy = -0.10 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.10 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.10 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.403069 31.489425 21.456714 DOCKED: USER NEWDPF quaternion0 0.100817 -0.385380 0.127809 0.908286 DOCKED: USER NEWDPF axisangle0 0.240987 -0.921190 0.305507 49.460918 DOCKED: USER NEWDPF quat0 0.240987 -0.921190 0.305507 49.460918 DOCKED: USER NEWDPF dihe0 -107.37 -161.73 -5.84 -179.97 -103.51 -160.38 171.70 -10.39 -166.61 3.81 -20.87 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.388 31.306 20.441 -0.41 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.471 30.792 18.453 -0.46 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.380 30.145 19.709 -0.40 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.506 30.525 17.470 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.479 31.943 19.206 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.346 30.413 20.691 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.527 31.688 18.218 -0.53 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.324 29.250 19.943 -0.37 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.463 29.632 17.722 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.372 28.995 18.956 -0.38 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.581 32.907 18.899 -0.46 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.384 31.575 21.465 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.690 31.125 21.294 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.649 31.380 22.274 -0.04 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.105 30.365 20.075 -0.13 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.314 32.089 23.440 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.986 32.546 23.612 -0.30 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.268 32.355 24.435 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.033 32.280 22.616 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.651 33.255 24.777 -0.31 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.610 33.511 25.757 -0.34 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.917 33.061 25.587 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.733 32.696 22.727 -0.09 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.227 32.197 23.385 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.309 33.771 25.053 -0.32 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.363 33.042 25.343 -0.28 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.285 34.202 26.889 -0.28 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.946 34.023 27.579 +0.06 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.849 33.317 26.549 -0.27 +0.88 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.548 32.644 26.511 -0.38 -0.67 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.688 31.894 24.297 -0.44 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.837 30.386 24.557 -0.43 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.286 32.256 22.928 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.311 29.819 21.924 -0.19 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.639 30.196 22.511 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.139 28.529 21.204 -0.28 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.793 29.087 22.243 -0.15 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.560 31.184 16.124 -0.57 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.833 30.177 14.995 -0.59 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.286 31.989 15.819 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.347 28.123 19.184 -0.23 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.830 27.959 18.381 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.529 29.376 16.760 -0.13 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.803 28.869 17.163 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 209 of 250 Run: 209 Seed: 414567277 1584255353 [ Run 209 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.176 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.415 31.455 21.364 quatxyzw -0.096416 0.405301 -0.117047 -0.901518 center -0.031 -0.021 0.194 ntor 11 -92.1409 -151.1252 -2.1494 130.4935 107.9121 -17.3608 -174.3185 -18.1353 -166.4448 -10.1679 -24.0023 State: -11.415 31.455 21.364 -0.223 0.937 -0.270 -51.283 -92.14 -151.13 -2.15 130.49 107.91 -17.36 -174.32 -18.14 -166.44 -10.17 -24.00 DOCKED: MODEL 209 DOCKED: USER Run = 209 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.00 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 46.56 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.28 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.06 kcal/mol DOCKED: USER Electrostatic Energy = -0.23 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.89 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.89 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.415255 31.455001 21.364408 DOCKED: USER NEWDPF quaternion0 -0.096416 0.405301 -0.117047 -0.901518 DOCKED: USER NEWDPF axisangle0 -0.222802 0.936590 -0.270479 -51.283275 DOCKED: USER NEWDPF quat0 -0.222802 0.936590 -0.270479 -51.283275 DOCKED: USER NEWDPF dihe0 -92.14 -151.13 -2.15 130.49 107.91 -17.36 -174.32 -18.14 -166.44 -10.17 -24.00 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.442 31.292 20.346 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.606 30.838 18.269 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.455 30.168 19.505 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.680 30.601 17.240 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.591 31.952 19.129 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.381 30.406 20.533 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.680 31.728 18.097 -0.52 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.381 29.279 19.677 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.619 29.715 17.429 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.470 29.054 18.645 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.715 32.910 18.888 -0.46 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.396 31.530 21.416 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.719 31.127 21.264 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.639 31.353 22.289 -0.03 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.196 30.449 20.019 -0.10 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.245 31.984 23.480 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.899 32.394 23.633 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.158 32.219 24.520 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.987 32.158 22.593 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.506 33.025 24.825 -0.29 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.426 33.251 25.849 -0.31 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.750 32.848 25.698 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.673 32.531 22.683 -0.01 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.113 31.858 23.098 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.141 33.486 25.083 -0.31 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.176 32.725 25.111 -0.25 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.043 33.867 27.006 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.654 33.621 27.721 -0.15 -0.38 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.643 33.075 26.704 -0.30 +0.82 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.542 33.102 26.340 -0.36 -0.72 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.595 31.807 24.404 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.781 30.292 24.589 -0.35 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.225 32.260 23.077 -0.37 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.287 29.787 21.751 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.523 28.848 21.721 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.136 28.536 20.914 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.833 27.588 21.269 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.799 31.286 15.911 -0.58 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.765 30.291 14.740 -0.57 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.725 32.368 15.718 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.427 28.189 18.812 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.818 28.211 18.059 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.724 29.487 16.424 -0.12 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.923 29.091 16.808 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 210 of 250 Run: 210 Seed: 1861232718 122003849 [ Run 210 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.210 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.418 31.132 21.246 quatxyzw 0.405037 -0.108287 0.888959 -0.184314 center -0.031 -0.021 0.194 ntor 11 -55.3601 39.3784 -156.8828 -29.0588 103.1772 -23.7291 -158.1226 -9.1329 6.0580 180.0000 -24.4064 State: -11.418 31.132 21.246 0.412 -0.110 0.904 -158.758 -55.36 39.38 -156.88 -29.06 103.18 -23.73 -158.12 -9.13 6.06 180.00 -24.41 DOCKED: MODEL 210 DOCKED: USER Run = 210 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.41 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 127.35 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.69 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.72 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.52 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.52 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.417632 31.132362 21.246188 DOCKED: USER NEWDPF quaternion0 0.405037 -0.108287 0.888959 -0.184314 DOCKED: USER NEWDPF axisangle0 0.412097 -0.110175 0.904454 -158.757693 DOCKED: USER NEWDPF quat0 0.412097 -0.110175 0.904454 -158.757693 DOCKED: USER NEWDPF dihe0 -55.36 39.38 -156.88 -29.06 103.18 -23.73 -158.12 -9.13 6.06 180.00 -24.41 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.394 31.447 21.360 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.235 31.783 23.455 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.896 32.211 23.614 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.144 31.958 24.510 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.712 31.026 21.202 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.989 32.036 22.557 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.627 31.192 22.242 +0.13 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.505 32.801 24.827 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.736 32.545 25.709 -0.33 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.420 32.967 25.867 -0.29 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.186 30.390 19.933 -0.12 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.446 31.272 20.272 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.623 31.972 19.082 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.716 31.808 18.035 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.772 32.910 18.886 -0.47 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.619 30.941 18.165 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.440 30.229 19.375 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.698 30.763 17.121 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.362 30.406 20.419 -0.35 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.343 29.362 19.505 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.437 29.197 18.458 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.613 29.897 17.268 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.242 29.746 21.612 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.217 30.341 22.377 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.068 28.580 20.712 -0.31 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.852 27.371 20.685 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.371 28.352 18.584 -0.24 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.677 27.495 18.925 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.723 29.729 16.248 -0.22 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.008 29.139 16.535 +0.18 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.845 31.493 15.819 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.197 30.547 14.660 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.595 32.317 15.470 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.681 32.429 22.653 -0.00 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.561 33.385 22.551 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.146 33.278 25.094 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.645 34.226 24.494 -0.46 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.574 31.522 24.389 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.703 30.005 24.178 +0.15 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.318 32.277 23.276 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.039 33.543 27.045 -0.25 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.621 33.285 27.775 -0.29 -0.40 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.626 32.714 26.730 -0.27 +0.81 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.137 33.000 27.521 -0.21 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 211 of 250 Run: 211 Seed: 254017678 830393659 [ Run 211 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.351 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.447 31.173 21.259 quatxyzw 0.409306 -0.110817 0.883349 -0.199705 center -0.031 -0.021 0.194 ntor 11 -61.7242 62.0358 -179.4963 -19.4648 117.5456 -16.9795 -166.0022 -19.4083 0.9366 -166.8546 -26.5987 State: -11.447 31.173 21.259 0.418 -0.113 0.902 -156.961 -61.72 62.04 -179.50 -19.46 117.55 -16.98 -166.00 -19.41 0.94 -166.85 -26.60 DOCKED: MODEL 211 DOCKED: USER Run = 211 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.81 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 64.56 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.09 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.13 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.26 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.26 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.446946 31.172976 21.259229 DOCKED: USER NEWDPF quaternion0 0.409306 -0.110817 0.883349 -0.199705 DOCKED: USER NEWDPF axisangle0 0.417720 -0.113095 0.901509 -156.960542 DOCKED: USER NEWDPF quat0 0.417720 -0.113095 0.901509 -156.960542 DOCKED: USER NEWDPF dihe0 -61.72 62.04 -179.50 -19.46 117.55 -16.98 -166.00 -19.41 0.94 -166.85 -26.60 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.411 31.518 21.385 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.211 31.920 23.505 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.857 32.308 23.642 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.098 32.128 24.572 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.744 31.136 21.249 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.971 32.100 22.574 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.638 31.336 22.301 -0.02 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.430 32.892 24.846 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.656 32.709 25.762 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.324 33.091 25.898 -0.28 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.256 30.510 19.991 -0.10 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.485 31.309 20.285 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.684 31.974 19.078 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.798 31.776 18.019 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.835 32.907 18.877 -0.47 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.700 30.911 18.153 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.499 30.235 19.381 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.800 30.700 17.097 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.400 30.445 20.436 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.401 29.370 19.515 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.515 29.172 18.455 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.714 29.837 17.248 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.257 29.821 21.646 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.119 30.438 22.380 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.103 28.624 20.739 -0.30 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.507 27.550 20.734 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.449 28.329 18.586 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.649 27.656 19.257 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.844 29.637 16.217 -0.18 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.212 28.940 16.456 +0.24 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.972 31.391 15.777 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.224 30.399 14.631 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.781 32.301 15.438 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.650 32.453 22.648 +0.03 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.516 33.406 22.761 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.054 33.328 25.091 -0.30 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.572 34.330 24.568 -0.49 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.542 31.736 24.474 -0.49 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.742 30.217 24.599 -0.25 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.197 32.252 23.183 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.909 33.661 27.068 -0.27 +0.58 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.551 33.526 27.780 -0.21 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.524 32.910 26.795 -0.32 +0.79 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.010 33.024 27.612 -0.25 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 212 of 250 Run: 212 Seed: 2067050585 1593435687 [ Run 212 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.808 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -8.896 29.685 25.525 quatxyzw -0.428777 0.099832 0.326396 0.836451 center -0.031 -0.021 0.194 ntor 11 -106.6035 -161.9178 -30.2631 -6.6178 80.2913 -159.2525 -179.1118 7.1486 -10.6310 10.2237 -150.7932 State: -8.896 29.685 25.525 -0.782 0.182 0.596 66.466 -106.60 -161.92 -30.26 -6.62 80.29 -159.25 -179.11 7.15 -10.63 10.22 -150.79 DOCKED: MODEL 212 DOCKED: USER Run = 212 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.37 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 737.83 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -11.65 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.55 kcal/mol DOCKED: USER Electrostatic Energy = -0.10 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.16 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.16 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -8.896333 29.685300 25.524800 DOCKED: USER NEWDPF quaternion0 -0.428777 0.099832 0.326396 0.836451 DOCKED: USER NEWDPF axisangle0 -0.782379 0.182162 0.595567 66.465572 DOCKED: USER NEWDPF quat0 -0.782379 0.182162 0.595567 66.465572 DOCKED: USER NEWDPF dihe0 -106.60 -161.92 -30.26 -6.62 80.29 -159.25 -179.11 7.15 -10.63 10.22 -150.79 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -7.955 29.714 25.103 -0.25 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.645 28.115 25.071 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -6.920 27.520 24.924 -0.25 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.500 27.304 25.054 -0.35 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.701 30.301 25.247 -0.36 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.064 28.333 24.942 -0.19 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -5.553 29.508 25.232 -0.38 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -7.012 26.128 24.764 -0.30 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -4.611 25.922 24.894 -0.31 -0.16 +0.108 A DOCKED: ATOM 10 C UNK 0 -5.864 25.335 24.749 -0.34 -0.16 +0.114 A DOCKED: ATOM 11 C UNK 0 -6.541 31.778 25.421 -0.48 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -9.147 30.546 25.118 -0.24 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -9.445 31.306 26.245 -0.34 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.587 32.106 26.264 -0.38 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.566 31.293 27.455 -0.32 -0.05 +0.031 C DOCKED: ATOM 16 C UNK 0 -11.447 32.157 25.155 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -11.143 31.383 24.009 -0.24 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -12.601 32.956 25.158 -0.34 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -9.989 30.584 24.007 -0.18 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.003 31.434 22.900 -0.26 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.146 32.234 22.919 -0.26 -0.15 +0.114 A DOCKED: ATOM 22 C UNK 0 -13.444 32.995 24.046 -0.26 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -9.643 29.815 22.928 -0.13 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.308 30.333 22.181 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.781 30.674 21.668 -0.27 -0.28 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.893 30.954 20.866 -0.27 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.982 32.281 21.841 -0.17 +0.43 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.757 32.827 22.056 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -14.565 33.772 24.058 +0.05 +0.55 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.178 33.468 23.370 +0.21 -0.31 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -12.967 33.792 26.349 -0.52 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -14.416 33.553 26.802 -0.49 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -12.729 35.290 26.102 -0.65 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -9.324 27.814 24.804 -0.08 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.681 27.909 23.909 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.280 25.413 24.603 +0.01 -0.24 +0.236 C DOCKED: ATOM 37 O UNK 0 -9.098 25.300 25.513 -0.67 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -3.127 27.888 25.204 -0.48 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -2.342 27.872 23.883 -0.47 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -2.318 27.193 26.311 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -5.954 23.981 24.591 -0.32 +0.52 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.085 23.556 24.632 -0.35 -0.40 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -3.493 25.139 24.876 -0.13 +0.61 -0.357 OA DOCKED: ATOM 44 H UNK 0 -3.756 24.232 24.643 -0.23 -0.41 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 213 of 250 Run: 213 Seed: 1271087242 750486061 [ Run 213 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.375 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.428 31.154 21.309 quatxyzw -0.396610 0.113481 -0.889145 0.198099 center -0.031 -0.021 0.194 ntor 11 -65.6517 36.4688 179.6698 -35.0411 102.5967 -21.9044 -167.5623 151.9582 1.5178 -168.8067 -25.9825 State: -11.428 31.154 21.309 -0.405 0.116 -0.907 157.148 -65.65 36.47 179.67 -35.04 102.60 -21.90 -167.56 151.96 1.52 -168.81 -25.98 DOCKED: MODEL 213 DOCKED: USER Run = 213 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.21 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 32.63 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.49 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.28 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.88 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.88 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.427591 31.154094 21.308799 DOCKED: USER NEWDPF quaternion0 -0.396610 0.113481 -0.889145 0.198099 DOCKED: USER NEWDPF axisangle0 -0.404629 0.115775 -0.907123 157.148318 DOCKED: USER NEWDPF quat0 -0.404629 0.115775 -0.907123 157.148318 DOCKED: USER NEWDPF dihe0 -65.65 36.47 179.67 -35.04 102.60 -21.90 -167.56 151.96 1.52 -168.81 -25.98 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.395 31.499 21.407 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.255 31.902 23.474 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.905 32.290 23.650 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.172 32.110 24.516 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.723 31.117 21.232 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.989 32.081 22.607 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.647 31.317 22.259 +0.02 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.513 32.874 24.866 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.764 32.691 25.717 -0.35 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.437 33.073 25.892 -0.29 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.199 30.490 19.961 -0.15 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.438 31.289 20.334 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.595 31.964 19.126 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.679 31.766 18.093 -0.52 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.733 32.908 18.897 -0.46 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.593 30.891 18.254 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.434 30.206 19.482 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.663 30.681 17.224 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.365 30.417 20.512 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.347 29.331 19.644 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.431 29.133 18.610 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.588 29.808 17.402 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.263 29.783 21.721 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.082 30.389 22.456 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.092 28.575 20.871 -0.30 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.940 27.356 20.881 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.376 28.281 18.767 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.596 27.613 19.437 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.689 29.607 16.396 -0.17 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.936 29.095 16.731 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.790 31.381 15.904 -0.58 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.028 30.399 14.746 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.575 32.273 15.601 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.671 32.435 22.719 -0.01 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.520 33.385 22.606 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.145 33.310 25.149 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.618 34.260 24.575 -0.48 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.613 31.717 24.376 -0.49 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.810 30.195 24.448 -0.23 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.244 32.274 23.090 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.056 33.643 27.072 -0.26 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.729 33.530 27.760 -0.21 -0.38 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.662 32.892 26.725 -0.30 +0.82 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.544 33.006 26.334 -0.37 -0.71 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 214 of 250 Run: 214 Seed: 503276138 1920741119 [ Run 214 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.307 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.409 31.237 22.463 quatxyzw -0.777519 -0.093627 -0.379325 -0.492759 center -0.031 -0.021 0.194 ntor 11 46.9093 153.7610 124.7033 -18.8543 51.1393 135.1383 168.8721 33.5781 -11.7568 -0.0297 -158.8385 State: -11.409 31.237 22.463 -0.894 -0.108 -0.436 -120.956 46.91 153.76 124.70 -18.85 51.14 135.14 168.87 33.58 -11.76 -0.03 -158.84 DOCKED: MODEL 214 DOCKED: USER Run = 214 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -6.80 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 10.32 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.08 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.01 kcal/mol DOCKED: USER Electrostatic Energy = -0.07 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.22 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.22 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.409427 31.236706 22.463102 DOCKED: USER NEWDPF quaternion0 -0.777519 -0.093627 -0.379325 -0.492759 DOCKED: USER NEWDPF axisangle0 -0.893529 -0.107597 -0.435922 -120.955881 DOCKED: USER NEWDPF quat0 -0.893529 -0.107597 -0.435922 -120.955881 DOCKED: USER NEWDPF dihe0 46.91 153.76 124.70 -18.85 51.14 135.14 168.87 33.58 -11.76 -0.03 -158.84 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.175 30.424 23.054 -0.26 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.053 29.597 24.699 -0.22 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.522 30.931 24.765 -0.24 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -7.992 29.199 25.527 -0.27 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -10.714 29.111 22.988 -0.28 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.583 31.327 23.936 -0.20 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -9.661 28.700 23.805 -0.24 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.914 31.828 25.659 -0.31 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.400 30.105 26.409 -0.34 -0.15 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.860 31.416 26.475 -0.35 -0.15 +0.114 A DOCKED: ATOM 11 C UNK 0 -11.322 28.112 22.056 +0.37 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.274 30.845 22.202 -0.30 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -12.085 30.942 20.826 -0.38 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -13.137 31.347 20.004 -0.43 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.769 30.622 20.191 -0.42 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.393 31.659 20.548 -0.40 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -14.585 31.560 21.947 -0.20 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.462 32.068 19.735 -0.46 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -13.516 31.152 22.759 -0.23 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -15.842 31.872 22.491 -0.07 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -16.894 32.277 21.668 +0.01 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -16.705 32.374 20.292 -0.09 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -13.641 31.037 24.118 -0.15 +0.51 -0.359 OA DOCKED: ATOM 24 H UNK 0 -12.908 31.442 24.605 +0.13 -0.31 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -16.144 31.804 23.921 -0.30 -0.40 +0.236 C DOCKED: ATOM 26 O UNK 0 -16.972 31.025 24.388 -0.32 +0.53 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -18.115 32.583 22.197 -0.32 +0.49 -0.357 OA DOCKED: ATOM 28 H UNK 0 -18.258 32.061 23.005 +0.16 -0.36 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -17.738 32.772 19.496 -0.46 +0.39 -0.357 OA DOCKED: ATOM 30 H UNK 0 -18.487 33.047 20.049 +0.19 -0.23 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.308 32.190 18.248 -0.63 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -15.801 33.548 17.723 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -16.006 31.046 17.496 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -11.080 32.603 23.955 -0.14 +0.45 -0.359 OA DOCKED: ATOM 35 H UNK 0 -12.043 32.637 24.053 +0.14 -0.29 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -9.323 33.226 25.805 -0.21 -0.29 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.517 34.151 25.860 -0.64 +0.30 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.461 27.797 25.495 -0.32 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.635 27.079 26.843 -0.28 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -5.991 27.742 25.051 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -7.271 32.288 27.345 -0.09 +0.47 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.666 31.836 27.952 +0.11 -0.31 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.370 29.710 27.213 +0.10 +0.55 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.433 30.194 28.054 -0.10 -0.38 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 215 of 250 Run: 215 Seed: 860526571 1811133867 [ Run 215 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.129 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.600 30.548 22.878 quatxyzw 0.291274 0.397209 -0.869571 0.035094 center -0.031 -0.021 0.194 ntor 11 -128.3399 -179.1425 -34.0735 -32.4229 -114.7441 -159.0320 166.6232 22.2327 -180.0000 2.3084 29.3538 State: -11.600 30.548 22.878 0.291 0.397 -0.870 175.978 -128.34 -179.14 -34.07 -32.42 -114.74 -159.03 166.62 22.23 -180.00 2.31 29.35 DOCKED: MODEL 215 DOCKED: USER Run = 215 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.62 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 2.59 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.90 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.95 kcal/mol DOCKED: USER Electrostatic Energy = +0.05 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.23 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.23 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.600061 30.547833 22.878142 DOCKED: USER NEWDPF quaternion0 0.291274 0.397209 -0.869571 0.035094 DOCKED: USER NEWDPF axisangle0 0.291454 0.397454 -0.870107 175.977686 DOCKED: USER NEWDPF quat0 0.291454 0.397454 -0.870107 175.977686 DOCKED: USER NEWDPF dihe0 -128.34 -179.14 -34.07 -32.42 -114.74 -159.03 166.62 22.23 -180.00 2.31 29.35 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.829 31.157 22.078 -0.33 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.067 31.726 20.477 -0.41 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.209 31.622 21.881 -0.30 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.195 32.010 19.691 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.689 31.259 20.696 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.081 31.337 22.666 -0.25 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -12.800 31.541 19.900 -0.44 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.477 31.806 22.458 -0.11 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.447 32.189 20.281 -0.31 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.587 32.088 21.662 -0.02 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.365 31.073 20.026 -0.40 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.668 30.864 22.901 -0.23 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.263 31.774 23.873 -0.18 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.149 31.498 24.666 -0.21 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -10.995 33.059 24.100 -0.41 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.425 30.307 24.496 -0.19 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.837 29.382 23.506 -0.20 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.301 30.014 25.284 -0.32 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -9.961 29.676 22.718 -0.25 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.113 28.191 23.336 -0.22 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -6.998 27.915 24.129 -0.18 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.593 28.825 25.102 -0.25 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.408 28.821 21.746 -0.19 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.529 27.914 22.062 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.455 27.171 22.344 -0.27 -0.26 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.230 26.247 22.580 -0.18 +0.29 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.293 26.758 23.962 -0.09 +0.45 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.483 26.792 24.498 +0.14 -0.30 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.501 28.548 25.871 -0.18 +0.56 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.196 27.645 25.688 -0.00 -0.35 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.823 30.963 26.343 -0.43 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.871 31.176 27.447 -0.40 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.387 32.315 25.758 -0.57 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.156 31.225 24.029 -0.12 +0.49 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.696 30.475 24.321 +0.12 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.731 31.720 23.897 -0.29 -0.38 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.666 30.664 24.522 -0.30 +0.48 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.095 32.132 18.199 -0.60 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.420 33.552 17.710 -0.47 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -15.978 31.106 17.472 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.819 32.268 22.223 -0.47 +0.48 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.451 32.640 21.590 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.538 32.468 19.511 -0.44 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.208 32.898 20.069 +0.19 -0.23 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 216 of 250 Run: 216 Seed: 1660469684 2089481542 [ Run 216 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.093 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.364 31.349 20.946 quatxyzw 0.074014 -0.388008 0.099217 0.913306 center -0.031 -0.021 0.194 ntor 11 -80.8260 -145.9221 -15.6951 -55.6996 -89.8703 -142.3354 171.9883 -6.5785 -3.0485 11.8649 -29.1023 State: -11.364 31.349 20.946 0.182 -0.953 0.244 48.067 -80.83 -145.92 -15.70 -55.70 -89.87 -142.34 171.99 -6.58 -3.05 11.86 -29.10 DOCKED: MODEL 216 DOCKED: USER Run = 216 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.05 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 230.91 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.34 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.38 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.76 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.76 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.363509 31.349158 20.946497 DOCKED: USER NEWDPF quaternion0 0.074014 -0.388008 0.099217 0.913306 DOCKED: USER NEWDPF axisangle0 0.181729 -0.952695 0.243612 48.067420 DOCKED: USER NEWDPF quat0 0.181729 -0.952695 0.243612 48.067420 DOCKED: USER NEWDPF dihe0 -80.83 -145.92 -15.70 -55.70 -89.87 -142.34 171.99 -6.58 -3.05 11.86 -29.10 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.344 31.241 19.921 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.413 30.933 17.903 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.300 30.200 19.108 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.440 30.769 16.905 -0.50 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.456 31.962 18.735 -0.51 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.274 30.366 20.106 -0.37 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.497 31.810 17.732 -0.49 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.216 29.325 19.279 -0.41 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.369 29.894 17.092 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.257 29.173 18.277 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.588 32.910 18.496 -0.30 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.347 31.402 20.960 -0.39 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.675 31.082 20.695 -0.36 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.641 31.236 21.689 +0.20 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.107 30.571 19.357 -0.39 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.291 31.711 22.963 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.940 32.037 23.232 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.251 31.873 23.974 -0.37 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.980 31.876 22.220 -0.29 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.589 32.512 24.506 -0.27 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.556 32.666 25.500 -0.26 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.884 32.346 25.236 -0.36 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.659 32.173 22.420 +0.07 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.118 31.394 22.617 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.223 32.876 24.886 -0.25 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.277 32.099 24.789 -0.17 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.215 33.130 26.738 +0.03 +0.62 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.969 33.024 27.343 -0.36 -0.43 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.823 32.501 26.213 -0.34 +0.83 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.413 32.368 27.082 -0.24 -0.47 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.695 31.544 23.738 -0.47 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -17.610 32.759 23.958 +0.01 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.170 30.360 24.596 -0.53 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.218 29.685 21.293 -0.23 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.721 30.154 21.979 +0.09 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.007 28.521 20.485 -0.32 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.998 29.007 21.614 -0.20 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.518 31.522 15.609 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.954 30.623 14.441 -0.54 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.196 32.229 15.269 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.204 28.319 18.442 -0.24 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.680 28.234 17.632 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.428 29.738 16.116 -0.17 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.715 29.176 16.463 +0.20 -0.26 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 217 of 250 Run: 217 Seed: 1525396427 159217614 [ Run 217 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.798 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.190 27.809 21.220 quatxyzw -0.535621 -0.272652 0.786461 -0.142303 center -0.031 -0.021 0.194 ntor 11 -125.6897 -173.6740 -55.5499 -32.0272 62.1603 47.3552 48.5215 2.6671 171.8909 13.3241 146.0679 State: -7.190 27.809 21.220 -0.541 -0.275 0.795 -163.638 -125.69 -173.67 -55.55 -32.03 62.16 47.36 48.52 2.67 171.89 13.32 146.07 DOCKED: MODEL 217 DOCKED: USER Run = 217 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.16 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 35.60 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.44 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.24 kcal/mol DOCKED: USER Electrostatic Energy = -0.20 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.35 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.35 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.190418 27.809189 21.219570 DOCKED: USER NEWDPF quaternion0 -0.535621 -0.272652 0.786461 -0.142303 DOCKED: USER NEWDPF axisangle0 -0.541128 -0.275455 0.794547 -163.637690 DOCKED: USER NEWDPF quat0 -0.541128 -0.275455 0.794547 -163.637690 DOCKED: USER NEWDPF dihe0 -125.69 -173.67 -55.55 -32.03 62.16 47.36 48.52 2.67 171.89 13.32 146.07 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.830 28.296 20.385 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.871 29.437 18.037 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.509 29.667 19.279 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.403 30.013 16.873 -0.47 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.201 28.070 19.163 -0.44 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.976 29.090 20.442 -0.30 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.718 28.635 17.997 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.662 30.467 19.319 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.550 30.805 16.932 -0.39 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.179 31.033 18.153 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -4.971 27.226 19.058 -0.51 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.286 27.706 21.596 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.091 26.894 22.390 -0.26 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.573 26.325 23.554 -0.31 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.514 26.608 22.032 -0.42 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.243 26.560 23.938 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.426 27.386 23.129 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.707 25.996 25.106 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.963 27.950 21.962 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.096 27.621 23.513 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.578 27.051 24.677 -0.30 -0.21 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.382 26.240 25.472 -0.36 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.222 28.756 21.139 -0.16 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.391 28.348 20.852 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.169 28.458 22.749 -0.13 -0.33 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.529 28.034 21.789 -0.39 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.285 27.282 25.051 -0.07 +0.89 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.217 27.245 26.020 -0.33 -0.70 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.869 25.689 26.610 -0.31 +0.73 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.918 25.876 26.661 -0.19 -0.60 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.534 25.116 25.997 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -6.169 23.946 25.230 -0.43 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.616 25.906 26.750 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.549 29.276 21.672 -0.13 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -7.965 29.724 22.302 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.396 30.768 20.550 -0.26 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.828 31.889 20.809 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.762 29.800 15.534 -0.55 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -6.981 31.036 15.061 -0.48 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.780 29.375 14.464 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.299 31.813 18.193 -0.29 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.236 32.497 18.876 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.061 31.364 15.797 -0.24 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.827 31.912 16.040 +0.25 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 218 of 250 Run: 218 Seed: 819751839 825310531 [ Run 218 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.823 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.425 31.460 21.318 quatxyzw -0.116727 0.411970 -0.090218 -0.899176 center -0.031 -0.021 0.194 ntor 11 -89.3372 -158.3322 -7.0307 -37.2812 -78.2076 31.2358 36.9859 -3.4943 -174.3442 176.7923 -28.4333 State: -11.425 31.460 21.318 -0.267 0.941 -0.206 -51.900 -89.34 -158.33 -7.03 -37.28 -78.21 31.24 36.99 -3.49 -174.34 176.79 -28.43 DOCKED: MODEL 218 DOCKED: USER Run = 218 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.01 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 249.96 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.29 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.32 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.54 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.54 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.424984 31.459987 21.317656 DOCKED: USER NEWDPF quaternion0 -0.116727 0.411970 -0.090218 -0.899176 DOCKED: USER NEWDPF axisangle0 -0.266750 0.941455 -0.206171 -51.900188 DOCKED: USER NEWDPF quat0 -0.266750 0.941455 -0.206171 -51.900188 DOCKED: USER NEWDPF dihe0 -89.34 -158.33 -7.03 -37.28 -78.21 31.24 36.99 -3.49 -174.34 176.79 -28.43 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.465 31.281 20.302 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.653 30.913 18.187 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.432 30.271 19.429 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.739 30.720 17.140 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.684 31.913 19.081 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.347 30.466 20.475 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.785 31.731 18.030 -0.50 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.300 29.455 19.586 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.620 29.905 17.314 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.401 29.273 18.535 -0.37 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.871 32.794 18.855 -0.49 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.407 31.474 21.392 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.730 31.069 21.242 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.638 31.252 22.286 +0.06 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.218 30.435 19.979 -0.09 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.233 31.841 23.494 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.887 32.253 23.646 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.134 32.033 24.553 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.987 32.061 22.586 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.482 32.842 24.854 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.390 33.025 25.898 -0.28 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.714 32.621 25.748 -0.33 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.673 32.437 22.674 -0.00 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.098 31.738 23.016 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.116 33.302 25.113 -0.29 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.167 32.531 25.229 -0.22 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.997 33.601 27.072 -0.26 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.640 33.388 27.768 -0.26 -0.39 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.595 32.805 26.772 -0.28 +0.80 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.111 33.050 27.577 -0.20 -0.43 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.570 31.617 24.440 -0.50 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.728 30.089 24.376 -0.04 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.272 32.273 23.240 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.185 29.872 21.698 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.829 30.472 22.370 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.979 28.746 20.826 -0.26 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.859 27.525 20.881 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.932 31.377 15.805 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.978 32.909 15.913 -0.41 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -10.183 30.858 15.078 -0.50 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.302 28.477 18.687 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.498 27.691 19.219 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.736 29.719 16.291 -0.22 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.001 29.171 16.614 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 219 of 250 Run: 219 Seed: 1720722753 1731449894 [ Run 219 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.997 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.105 27.815 21.140 quatxyzw -0.518619 -0.224785 0.810197 -0.155201 center -0.031 -0.021 0.194 ntor 11 -118.4552 -172.7864 -44.1668 -28.8149 -112.0761 -163.5391 171.5580 13.6540 -179.8646 -8.5968 149.4094 State: -7.105 27.815 21.140 -0.525 -0.228 0.820 -162.143 -118.46 -172.79 -44.17 -28.81 -112.08 -163.54 171.56 13.65 -179.86 -8.60 149.41 DOCKED: MODEL 219 DOCKED: USER Run = 219 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.49 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 111.21 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.77 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.36 kcal/mol DOCKED: USER Electrostatic Energy = -0.41 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.23 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.23 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.104629 27.815397 21.140468 DOCKED: USER NEWDPF quaternion0 -0.518619 -0.224785 0.810197 -0.155201 DOCKED: USER NEWDPF axisangle0 -0.524980 -0.227542 0.820134 -162.143128 DOCKED: USER NEWDPF quat0 -0.524980 -0.227542 0.820134 -162.143128 DOCKED: USER NEWDPF dihe0 -118.46 -172.79 -44.17 -28.81 -112.08 -163.54 171.56 13.65 -179.86 -8.60 149.41 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.783 28.224 20.249 -0.39 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.934 29.261 17.906 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.464 29.611 19.170 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.520 29.788 16.744 -0.43 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.260 27.879 19.005 -0.46 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.877 29.084 20.331 -0.30 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.831 28.394 17.841 -0.42 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.567 30.478 19.235 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.616 30.647 16.828 -0.33 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.139 30.993 18.071 -0.39 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.087 26.960 18.875 -0.39 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.182 27.685 21.458 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.950 26.918 22.329 -0.24 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.378 26.399 23.491 -0.31 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.391 26.627 22.056 -0.43 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.028 26.641 23.796 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.248 27.422 22.910 -0.31 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.438 26.127 24.961 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.840 27.936 21.745 -0.31 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -2.899 27.663 23.215 -0.25 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.327 27.145 24.377 -0.23 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.095 26.377 25.249 -0.35 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.136 28.696 20.850 -0.17 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.386 28.227 20.457 +0.14 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.007 28.456 22.368 +0.17 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.431 27.988 21.388 -0.56 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.016 27.382 24.675 -0.02 +0.84 -0.357 OA DOCKED: ATOM 28 H UNK 0 -0.862 27.213 25.620 -0.32 -0.77 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.528 25.876 26.384 -0.29 +0.79 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.584 26.101 26.403 -0.26 -0.74 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.223 25.297 25.933 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.734 23.992 25.301 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.393 26.079 26.552 -0.45 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.346 29.386 21.582 -0.07 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.227 29.022 21.757 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.191 30.903 20.489 -0.21 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.894 30.157 21.167 -0.26 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.992 29.448 15.382 -0.54 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.672 30.703 14.554 -0.04 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.946 28.528 14.602 -0.56 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.210 31.837 18.134 -0.29 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.430 32.203 17.265 +0.21 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.180 31.157 15.694 -0.25 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.770 31.888 15.945 +0.24 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 220 of 250 Run: 220 Seed: 2123520375 1967898867 [ Run 220 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.069 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.445 31.127 21.279 quatxyzw -0.395104 0.114663 -0.891553 0.189416 center -0.031 -0.021 0.194 ntor 11 -83.8639 -144.2736 -29.3325 -39.1174 -123.7549 179.6490 -158.1194 -22.5431 0.7492 -175.3934 -25.3011 State: -11.445 31.127 21.279 -0.402 0.117 -0.908 158.163 -83.86 -144.27 -29.33 -39.12 -123.75 179.65 -158.12 -22.54 0.75 -175.39 -25.30 DOCKED: MODEL 220 DOCKED: USER Run = 220 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.26 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 163.66 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.54 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.61 kcal/mol DOCKED: USER Electrostatic Energy = +0.07 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.53 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.53 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.444550 31.127364 21.278520 DOCKED: USER NEWDPF quaternion0 -0.395104 0.114663 -0.891553 0.189416 DOCKED: USER NEWDPF axisangle0 -0.402388 0.116777 -0.907990 158.162548 DOCKED: USER NEWDPF quat0 -0.402388 0.116777 -0.907990 158.162548 DOCKED: USER NEWDPF dihe0 -83.86 -144.27 -29.33 -39.12 -123.75 179.65 -158.12 -22.54 0.75 -175.39 -25.30 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.418 31.456 21.372 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.297 31.815 23.429 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.955 32.222 23.618 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.225 32.001 24.466 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.739 31.056 21.186 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.029 32.036 22.580 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.673 31.234 22.207 +0.17 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.581 32.802 24.841 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.834 32.579 25.675 -0.34 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.515 32.980 25.862 -0.29 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.196 30.432 19.906 -0.15 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.450 31.270 20.304 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.602 31.963 19.107 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.676 31.787 18.078 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.743 32.903 18.882 -0.47 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.585 30.917 18.235 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.432 30.213 19.454 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.645 30.728 17.210 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.373 30.402 20.478 -0.35 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.341 29.342 19.611 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.415 29.167 18.582 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.566 29.859 17.384 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.278 29.750 21.678 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.840 30.275 22.365 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.092 28.569 20.829 -0.30 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.013 29.087 21.940 -0.18 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.356 28.319 18.735 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.852 28.277 17.904 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.657 29.680 16.382 -0.20 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.875 29.223 16.731 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.765 31.449 15.900 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.968 30.482 14.722 -0.58 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.562 32.367 15.630 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.717 32.409 22.704 -0.06 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.277 32.009 23.469 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.221 33.257 25.138 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.375 32.530 25.652 -0.22 +0.37 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.659 31.588 24.313 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.816 30.063 24.209 -0.03 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.336 32.274 23.116 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.150 33.546 27.050 -0.25 +0.60 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.751 33.295 27.767 -0.30 -0.41 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.742 32.758 26.678 -0.29 +0.83 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.261 32.823 27.521 -0.23 -0.44 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 221 of 250 Run: 221 Seed: 667954672 70000688 [ Run 221 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.274 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -10.223 29.017 24.307 quatxyzw -0.942841 0.240797 0.088558 0.212664 center -0.031 -0.021 0.194 ntor 11 35.5411 -164.8531 -29.1958 -19.9083 37.7473 180.0000 159.0370 -97.5457 -9.7067 -3.5107 -154.9234 State: -10.223 29.017 24.307 -0.965 0.246 0.091 155.443 35.54 -164.85 -29.20 -19.91 37.75 180.00 159.04 -97.55 -9.71 -3.51 -154.92 DOCKED: MODEL 221 DOCKED: USER Run = 221 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.23 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 930.04 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -11.51 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.34 kcal/mol DOCKED: USER Electrostatic Energy = -0.17 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.76 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.76 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -10.222831 29.016918 24.306920 DOCKED: USER NEWDPF quaternion0 -0.942841 0.240797 0.088558 0.212664 DOCKED: USER NEWDPF axisangle0 -0.964913 0.246434 0.090631 155.442949 DOCKED: USER NEWDPF quat0 -0.964913 0.246434 0.090631 155.442949 DOCKED: USER NEWDPF dihe0 35.54 -164.85 -29.20 -19.91 37.75 180.00 159.04 -97.55 -9.71 -3.51 -154.92 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -9.430 28.806 24.933 -0.21 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.163 27.147 24.925 -0.27 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -7.509 27.879 23.765 -0.22 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -6.028 26.323 24.906 -0.33 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -9.091 28.086 26.076 -0.29 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.645 28.704 23.785 -0.19 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -7.965 27.262 26.073 -0.32 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -6.707 27.764 22.617 -0.25 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -5.243 26.220 23.756 -0.28 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -5.581 26.939 22.614 -0.22 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -9.907 28.169 27.327 -0.29 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.603 29.665 24.944 -0.24 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.868 29.104 25.091 -0.31 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -12.997 29.923 25.101 -0.31 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.061 27.628 25.240 -0.43 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -12.875 31.316 24.966 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -11.587 31.885 24.816 -0.27 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -14.000 32.154 24.973 -0.36 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.462 31.046 24.808 -0.21 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -11.465 33.277 24.680 -0.33 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -12.594 34.097 24.690 -0.36 -0.17 +0.114 A DOCKED: ATOM 22 C UNK 0 -13.860 33.537 24.837 -0.31 -0.17 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -9.192 31.538 24.667 -0.12 +0.44 -0.359 OA DOCKED: ATOM 24 H UNK 0 -8.610 30.952 24.160 +0.11 -0.27 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.182 33.965 24.520 -0.26 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.397 34.130 25.450 -0.80 +0.32 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.474 35.450 24.556 -0.30 +0.57 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.359 35.853 24.530 -0.34 -0.45 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -14.958 34.345 24.844 -0.14 +0.64 -0.357 OA DOCKED: ATOM 30 H UNK 0 -14.692 35.257 24.649 -0.14 -0.41 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.385 31.599 25.126 -0.50 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.331 32.082 24.015 -0.45 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -15.986 31.910 26.506 -0.11 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -9.029 29.436 22.694 -0.13 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.384 30.307 22.924 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -6.975 28.477 21.367 -0.22 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.678 28.010 20.474 -0.28 +0.32 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.619 25.529 26.111 -0.49 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -4.202 25.883 26.587 -0.46 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -5.736 24.014 25.876 -0.48 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -4.801 26.829 21.499 -0.10 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -3.918 26.492 21.711 +0.17 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -4.139 25.417 23.745 +0.15 +0.51 -0.357 OA DOCKED: ATOM 44 H UNK 0 -4.423 24.504 23.569 -0.19 -0.34 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 222 of 250 Run: 222 Seed: 1686230308 589821994 [ Run 222 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.811 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.376 31.055 20.859 quatxyzw -0.376339 0.141234 -0.897971 0.179079 center -0.031 -0.021 0.194 ntor 11 -68.1872 43.8062 -178.2823 -23.4008 -88.6129 -147.4048 -158.1981 108.6181 6.0149 1.5503 -26.3941 State: -11.376 31.055 20.859 -0.383 0.144 -0.913 159.368 -68.19 43.81 -178.28 -23.40 -88.61 -147.40 -158.20 108.62 6.01 1.55 -26.39 DOCKED: MODEL 222 DOCKED: USER Run = 222 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.32 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 147.48 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.60 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.41 kcal/mol DOCKED: USER Electrostatic Energy = -0.19 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.21 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.21 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.376118 31.055171 20.858896 DOCKED: USER NEWDPF quaternion0 -0.376339 0.141234 -0.897971 0.179079 DOCKED: USER NEWDPF axisangle0 -0.382523 0.143555 -0.912726 159.367806 DOCKED: USER NEWDPF quat0 -0.382523 0.143555 -0.912726 159.367806 DOCKED: USER NEWDPF dihe0 -68.19 43.81 -178.28 -23.40 -88.61 -147.40 -158.20 108.62 6.01 1.55 -26.39 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.352 31.385 20.919 -0.39 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.333 31.658 22.892 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -13.001 32.047 23.168 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.312 31.800 23.888 -0.37 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.663 31.001 20.646 -0.36 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.023 31.905 22.171 -0.29 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.647 31.136 21.626 +0.34 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.687 32.568 24.434 -0.27 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.981 32.318 25.141 -0.36 -0.19 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.672 32.703 25.413 -0.27 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.056 30.440 19.317 -0.34 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.332 31.244 19.893 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.431 31.975 18.714 -0.51 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.455 31.842 17.726 -0.49 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.570 32.913 18.465 -0.28 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.364 30.977 17.907 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.264 30.233 19.108 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.373 30.831 16.924 -0.50 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.255 30.379 20.090 -0.37 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.173 29.367 19.289 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.196 29.234 18.301 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.296 29.966 17.121 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.212 29.687 21.271 -0.23 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.044 30.253 22.040 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -7.976 28.554 20.490 -0.32 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.673 27.364 20.445 -0.28 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.137 28.391 18.476 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.394 27.668 19.074 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.338 29.829 16.160 -0.17 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.687 29.166 16.442 +0.21 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.437 31.595 15.634 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.703 30.679 14.429 -0.44 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.171 32.434 15.394 -0.58 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.719 32.264 22.379 +0.01 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.172 31.539 22.716 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.343 33.001 24.820 -0.26 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.367 32.255 24.778 -0.18 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.737 31.403 23.643 -0.43 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -17.694 32.603 23.712 -0.10 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.205 30.296 24.602 -0.50 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.367 33.211 26.643 -0.06 +0.62 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.005 32.931 27.316 -0.41 -0.44 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.938 32.456 26.104 -0.30 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.531 33.183 25.848 -0.29 -0.70 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 223 of 250 Run: 223 Seed: 1391526551 334226607 [ Run 223 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.174 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -8.402 30.600 24.636 quatxyzw 0.219251 0.959507 0.171481 -0.043232 center -0.031 -0.021 0.194 ntor 11 48.9984 57.3329 111.0327 -17.4298 -124.8414 -162.4278 175.7731 -97.6664 18.2730 -12.6355 -155.2915 State: -8.402 30.600 24.636 0.219 0.960 0.172 -175.044 49.00 57.33 111.03 -17.43 -124.84 -162.43 175.77 -97.67 18.27 -12.64 -155.29 DOCKED: MODEL 223 DOCKED: USER Run = 223 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.09 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 1.17 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -11.37 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.28 kcal/mol DOCKED: USER Electrostatic Energy = -0.10 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.80 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.80 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -8.401633 30.599773 24.636377 DOCKED: USER NEWDPF quaternion0 0.219251 0.959507 0.171481 -0.043232 DOCKED: USER NEWDPF axisangle0 0.219456 0.960405 0.171642 -175.044474 DOCKED: USER NEWDPF quat0 0.219456 0.960405 0.171642 -175.044474 DOCKED: USER NEWDPF dihe0 49.00 57.33 111.03 -17.43 -124.84 -162.43 175.77 -97.67 18.27 -12.64 -155.29 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -9.142 30.808 25.325 -0.26 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -11.500 32.330 25.440 -0.33 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -11.223 31.540 24.299 -0.25 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -12.683 33.085 25.483 -0.37 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -9.414 31.585 26.448 -0.36 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.040 30.785 24.258 -0.19 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.585 32.341 26.506 -0.39 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.137 31.529 23.234 -0.24 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -13.580 33.062 24.414 -0.27 -0.16 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.308 32.285 23.292 -0.25 -0.15 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.477 31.636 27.613 -0.07 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -7.921 30.021 25.271 -0.27 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.686 30.662 25.246 -0.37 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -5.511 29.911 25.195 -0.36 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -6.575 32.153 25.273 -0.51 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.557 28.508 25.169 -0.34 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -6.814 27.857 25.194 -0.26 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.385 27.737 25.116 -0.36 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.986 28.628 25.246 -0.20 -0.12 +0.089 A DOCKED: ATOM 20 C UNK 0 -6.860 26.453 25.168 -0.28 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -5.685 25.702 25.116 -0.31 -0.16 +0.114 A DOCKED: ATOM 22 C UNK 0 -4.449 26.343 25.091 -0.29 -0.17 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -9.229 28.055 25.273 -0.08 +0.45 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.843 28.443 24.632 +0.13 -0.27 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.105 25.684 25.190 -0.19 -0.28 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.230 24.606 24.614 -0.45 +0.27 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -5.730 24.338 25.089 -0.28 +0.54 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.388 24.023 25.731 -0.29 -0.36 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -3.306 25.601 25.039 -0.18 +0.62 -0.357 OA DOCKED: ATOM 30 H UNK 0 -3.530 24.668 24.896 +0.02 -0.38 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -3.030 28.381 25.085 -0.44 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -2.451 28.445 23.663 -0.45 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -2.036 27.688 26.031 -0.37 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -9.717 30.002 23.182 -0.11 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.714 30.488 22.343 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.946 30.747 22.011 -0.25 -0.29 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.117 31.045 21.155 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -13.022 33.936 26.670 -0.53 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -14.454 33.689 27.171 -0.45 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -12.808 35.433 26.392 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -14.198 32.273 22.257 -0.15 +0.45 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.984 32.804 22.452 +0.16 -0.27 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -14.729 33.798 24.463 -0.07 +0.59 -0.357 OA DOCKED: ATOM 44 H UNK 0 -14.521 34.711 24.204 +0.01 -0.36 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 224 of 250 Run: 224 Seed: 1118362011 1996679053 [ Run 224 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.571 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.023 27.795 21.500 quatxyzw -0.543636 -0.301852 0.776924 -0.098664 center -0.031 -0.021 0.194 ntor 11 -132.0412 -178.3012 -23.1934 -39.0153 118.3467 -11.4340 -174.6769 7.6581 -180.0000 0.7971 144.9898 State: -7.023 27.795 21.500 -0.546 -0.303 0.781 -168.676 -132.04 -178.30 -23.19 -39.02 118.35 -11.43 -174.68 7.66 -180.00 0.80 144.99 DOCKED: MODEL 224 DOCKED: USER Run = 224 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.42 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 125.02 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.70 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.43 kcal/mol DOCKED: USER Electrostatic Energy = -0.27 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.87 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.87 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.023310 27.795379 21.499702 DOCKED: USER NEWDPF quaternion0 -0.543636 -0.301852 0.776924 -0.098664 DOCKED: USER NEWDPF axisangle0 -0.546301 -0.303332 0.780733 -168.675507 DOCKED: USER NEWDPF quat0 -0.546301 -0.303332 0.780733 -168.675507 DOCKED: USER NEWDPF dihe0 -132.04 -178.30 -23.19 -39.02 118.35 -11.43 -174.68 7.66 -180.00 0.80 144.99 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.665 28.318 20.685 -0.35 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.677 29.367 18.284 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.400 29.532 19.489 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.195 29.898 17.092 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -5.952 28.156 19.500 -0.42 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.881 29.001 20.680 -0.26 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.454 28.677 18.307 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.623 30.222 19.465 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.413 30.580 17.088 -0.36 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.125 30.742 18.272 -0.23 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -4.644 27.430 19.464 -0.49 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.136 27.774 21.925 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.912 26.906 22.686 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.409 26.382 23.877 -0.30 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.291 26.510 22.263 -0.41 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.120 26.719 24.322 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.331 27.603 23.547 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.599 26.202 25.518 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.854 28.121 22.351 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.043 27.941 23.992 -0.34 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.539 27.417 25.183 -0.38 -0.22 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.316 26.548 25.944 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.138 28.979 21.560 -0.06 +0.44 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.231 28.681 21.396 +0.14 -0.27 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.147 28.845 23.267 +0.15 -0.35 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.372 28.455 22.397 -0.29 +0.38 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.287 27.747 25.616 -0.13 +0.91 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.090 27.263 26.435 -0.20 -0.77 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.817 26.042 27.109 -0.32 +0.74 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.861 26.207 27.151 -0.16 -0.59 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.397 25.264 26.374 -0.52 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.733 23.954 25.644 -0.52 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.681 25.917 26.910 -0.30 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.535 29.128 21.876 -0.16 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -8.645 30.049 22.155 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.448 30.447 20.653 -0.30 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.197 31.320 21.481 +0.01 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.464 29.751 15.790 -0.52 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.041 31.108 15.206 -0.52 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -8.277 28.958 14.754 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.313 31.415 18.250 -0.26 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.587 31.631 17.346 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -9.910 31.094 15.926 -0.26 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.691 31.633 16.137 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 225 of 250 Run: 225 Seed: 429216277 323879579 [ Run 225 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.647 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.183 27.807 21.302 quatxyzw 0.519828 0.216651 -0.809275 0.167078 center -0.031 -0.021 0.194 ntor 11 -125.5487 -175.0018 21.0866 -35.0760 -125.6126 -160.6865 179.9893 10.9660 -176.3114 21.5293 152.3178 State: -7.183 27.807 21.302 0.527 0.220 -0.821 160.764 -125.55 -175.00 21.09 -35.08 -125.61 -160.69 179.99 10.97 -176.31 21.53 152.32 DOCKED: MODEL 225 DOCKED: USER Run = 225 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.45 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 118.11 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.73 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.32 kcal/mol DOCKED: USER Electrostatic Energy = -0.42 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.91 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.91 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.182723 27.807392 21.301532 DOCKED: USER NEWDPF quaternion0 0.519828 0.216651 -0.809275 0.167078 DOCKED: USER NEWDPF axisangle0 0.527239 0.219740 -0.820813 160.764031 DOCKED: USER NEWDPF quat0 0.527239 0.219740 -0.820813 160.764031 DOCKED: USER NEWDPF dihe0 -125.55 -175.00 21.09 -35.08 -125.61 -160.69 179.99 10.97 -176.31 21.53 152.32 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.854 28.206 20.408 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.986 29.274 18.070 -0.47 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.500 29.640 19.337 -0.43 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.563 29.816 16.911 -0.42 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.347 27.845 19.162 -0.45 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.923 29.097 20.495 -0.28 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.909 28.375 18.001 -0.46 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.578 30.538 19.406 -0.37 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.634 30.706 16.999 -0.33 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.140 31.068 18.244 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.201 26.893 19.027 -0.20 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.262 27.651 21.615 -0.30 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.032 26.856 22.459 -0.26 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.469 26.322 23.619 -0.31 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.465 26.552 22.160 -0.42 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.128 26.576 23.948 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.346 27.385 23.088 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.546 26.047 25.111 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -4.928 27.914 21.926 -0.31 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.005 27.638 23.418 -0.27 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.442 27.104 24.577 -0.29 -0.21 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.211 26.309 25.422 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.223 28.702 21.056 -0.17 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.401 28.291 20.749 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.112 28.460 22.599 -0.02 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.485 28.010 21.642 -0.46 +0.34 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.138 27.353 24.898 +0.18 +0.88 -0.357 OA DOCKED: ATOM 28 H UNK 0 -0.703 26.522 25.153 -0.28 -0.84 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.653 25.793 26.555 -0.31 +0.77 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.695 25.945 26.544 -0.25 -0.70 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.334 25.187 26.054 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -5.743 23.850 25.416 -0.53 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.572 25.912 26.605 -0.40 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.377 29.413 21.747 -0.05 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.328 29.263 21.858 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.183 30.981 20.663 -0.14 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.862 30.241 21.371 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.052 29.460 15.546 -0.55 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.054 30.499 15.011 -0.37 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -9.192 29.251 14.536 -0.58 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.186 31.942 18.311 -0.31 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.485 32.213 17.431 +0.19 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.188 31.231 15.867 -0.24 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.790 31.951 16.124 +0.23 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 226 of 250 Run: 226 Seed: 825642207 1083454144 [ Run 226 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.756 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.358 31.377 21.361 quatxyzw 0.384407 -0.019594 0.906491 -0.173557 center -0.031 -0.021 0.194 ntor 11 121.6003 -10.6454 -27.9024 -30.7635 -113.9709 -161.2127 180.0000 -161.9425 5.5663 179.9963 -16.2630 State: -11.358 31.377 21.361 0.390 -0.020 0.920 -160.011 121.60 -10.65 -27.90 -30.76 -113.97 -161.21 180.00 -161.94 5.57 180.00 -16.26 DOCKED: MODEL 226 DOCKED: USER Run = 226 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.31 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 149.46 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.59 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.47 kcal/mol DOCKED: USER Electrostatic Energy = -0.12 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.16 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.16 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.357774 31.377059 21.361035 DOCKED: USER NEWDPF quaternion0 0.384407 -0.019594 0.906491 -0.173557 DOCKED: USER NEWDPF axisangle0 0.390330 -0.019895 0.920460 -160.010654 DOCKED: USER NEWDPF quat0 0.390330 -0.019895 0.920460 -160.010654 DOCKED: USER NEWDPF dihe0 121.60 -10.65 -27.90 -30.76 -113.97 -161.21 180.00 -161.94 5.57 180.00 -16.26 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.361 31.612 21.410 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.283 32.102 23.400 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.993 32.674 23.505 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.233 32.355 24.402 -0.37 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.631 31.049 21.305 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.045 32.419 22.503 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.586 31.291 22.292 -0.00 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.691 33.483 24.613 -0.33 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.914 33.162 25.495 -0.37 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.646 33.725 25.601 -0.35 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.010 30.179 20.149 +0.13 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.372 31.357 20.377 -0.41 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.490 31.979 19.137 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.543 31.737 18.142 -0.52 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.619 32.912 18.832 -0.44 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.463 30.870 18.375 -0.47 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.343 30.238 19.635 -0.40 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.502 30.615 17.384 -0.48 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.305 30.493 20.625 -0.33 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.263 29.371 19.868 -0.35 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.316 29.129 18.873 -0.38 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.434 29.751 17.633 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.242 29.912 21.864 -0.19 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.254 28.944 21.833 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.048 28.668 21.134 -0.25 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.662 27.649 21.441 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.267 28.284 19.098 -0.23 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.733 28.209 18.290 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.505 29.507 16.664 -0.14 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.796 28.952 17.027 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.587 31.259 16.032 -0.57 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.890 30.240 14.922 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.319 32.056 15.687 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.781 32.944 22.551 -0.12 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.254 32.604 23.289 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.390 34.122 24.817 -0.35 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.380 33.490 25.118 -0.37 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.614 31.773 24.333 -0.48 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.599 30.237 24.367 -0.15 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.392 32.269 23.103 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.353 34.514 26.676 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -14.101 34.579 27.288 +0.18 -0.37 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.843 33.406 26.465 -0.27 +0.89 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.544 32.735 26.397 -0.37 -0.68 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 227 of 250 Run: 227 Seed: 80622970 1367541615 [ Run 227 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.439 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.413 31.425 21.312 quatxyzw 0.090775 -0.409519 0.105586 0.901613 center -0.031 -0.021 0.194 ntor 11 109.9348 -17.9671 -7.4447 -36.5325 -63.2595 28.0456 18.9147 -7.5700 -168.4623 7.4496 -26.7310 State: -11.413 31.425 21.312 0.210 -0.947 0.244 51.258 109.93 -17.97 -7.44 -36.53 -63.26 28.05 18.91 -7.57 -168.46 7.45 -26.73 DOCKED: MODEL 227 DOCKED: USER Run = 227 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.80 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 65.04 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.09 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.12 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.35 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.35 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.412573 31.425149 21.311872 DOCKED: USER NEWDPF quaternion0 0.090775 -0.409519 0.105586 0.901613 DOCKED: USER NEWDPF axisangle0 0.209862 -0.946768 0.244105 51.258189 DOCKED: USER NEWDPF quat0 0.209862 -0.946768 0.244105 51.258189 DOCKED: USER NEWDPF dihe0 109.93 -17.97 -7.44 -36.53 -63.26 28.05 18.91 -7.57 -168.46 7.45 -26.73 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.445 31.283 20.291 -0.42 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.621 30.900 18.189 -0.49 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.449 30.206 19.411 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.701 30.698 17.148 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.615 31.965 19.088 -0.50 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.370 30.409 20.451 -0.35 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.709 31.776 18.044 -0.51 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.360 29.331 19.555 -0.40 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.624 29.824 17.310 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.455 29.142 18.511 -0.40 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.755 32.910 18.877 -0.47 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.394 31.484 21.373 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.725 31.116 21.203 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.639 31.306 22.240 +0.03 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.216 30.513 19.925 -0.17 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.232 31.868 23.461 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.878 32.242 23.633 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.139 32.067 24.514 -0.40 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.972 32.042 22.580 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.471 32.803 24.854 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.386 32.994 25.891 -0.28 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.717 32.626 25.722 -0.34 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.650 32.383 22.687 +0.02 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.502 33.341 22.700 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.097 33.223 25.134 -0.29 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.590 34.219 24.624 -0.50 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -12.990 33.541 27.078 -0.26 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.650 33.341 27.763 -0.27 -0.40 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.605 32.818 26.739 -0.29 +0.81 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.124 33.050 27.550 -0.19 -0.43 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.585 31.690 24.379 -0.49 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.795 30.168 24.436 -0.19 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.219 32.265 23.102 -0.37 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.256 29.767 21.655 -0.21 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.104 30.371 22.397 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.093 28.567 20.775 -0.31 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.089 27.338 20.801 -0.28 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.841 31.408 15.835 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.234 30.452 14.697 -0.60 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.570 32.186 15.457 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.397 28.289 18.651 -0.24 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -6.542 27.652 19.367 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.735 29.631 16.294 -0.17 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.998 29.091 16.627 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 228 of 250 Run: 228 Seed: 952172011 934563910 [ Run 228 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.050 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.940 30.342 22.726 quatxyzw -0.282235 -0.465070 0.835912 -0.072839 center -0.031 -0.021 0.194 ntor 11 -119.5825 -174.6562 -39.5601 -20.8009 65.5823 133.5784 -7.2167 7.9639 -1.7004 -3.3399 -159.4156 State: -11.940 30.342 22.726 -0.283 -0.466 0.838 -171.646 -119.58 -174.66 -39.56 -20.80 65.58 133.58 -7.22 7.96 -1.70 -3.34 -159.42 DOCKED: MODEL 228 DOCKED: USER Run = 228 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -6.22 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 27.78 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -9.50 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -9.45 kcal/mol DOCKED: USER Electrostatic Energy = -0.05 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.55 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.55 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.940474 30.341605 22.726062 DOCKED: USER NEWDPF quaternion0 -0.282235 -0.465070 0.835912 -0.072839 DOCKED: USER NEWDPF axisangle0 -0.282986 -0.466308 0.838138 -171.645881 DOCKED: USER NEWDPF quat0 -0.282986 -0.466308 0.838138 -171.645881 DOCKED: USER NEWDPF dihe0 -119.58 -174.66 -39.56 -20.80 65.58 133.58 -7.22 7.96 -1.70 -3.34 -159.42 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.171 31.080 22.044 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.426 31.952 20.613 -0.34 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.543 31.618 21.982 -0.26 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.562 32.385 19.911 -0.32 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -12.055 31.409 20.695 -0.40 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.407 31.184 22.683 -0.24 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -13.175 31.842 19.984 -0.45 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.794 31.727 22.610 -0.16 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.798 32.487 20.551 +0.16 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.914 32.160 21.899 -0.01 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.749 31.312 19.973 -0.44 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.001 30.632 22.779 -0.28 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.442 29.389 22.497 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.318 28.954 23.201 -0.26 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -11.014 28.490 21.448 +0.91 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.739 29.758 24.196 -0.22 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.309 31.021 24.483 -0.17 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.610 29.335 24.914 -0.26 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.439 31.443 23.765 -0.16 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.730 31.825 25.478 -0.31 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.607 31.390 26.182 -0.35 -0.15 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.047 30.147 25.900 -0.32 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -11.034 32.655 23.996 -0.14 +0.45 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.441 33.406 23.847 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -9.241 33.146 25.851 -0.22 -0.29 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.933 34.171 25.249 -0.87 +0.26 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -7.046 32.171 27.151 -0.28 +0.47 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.427 31.638 27.679 +0.15 -0.31 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.950 29.729 26.595 +0.13 +0.53 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.739 30.374 27.288 +0.35 -0.32 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -6.971 28.004 24.649 -0.28 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -6.982 27.097 25.891 -0.39 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -5.540 28.144 24.108 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.458 30.847 24.009 -0.14 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -12.939 31.439 24.574 +0.13 -0.31 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -16.023 31.408 24.021 -0.30 -0.40 +0.236 C DOCKED: ATOM 37 O UNK 0 -16.998 30.767 24.407 -0.33 +0.52 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.488 32.753 18.458 -0.64 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.925 34.204 18.204 -0.72 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -16.301 31.792 17.575 -0.66 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -18.130 32.268 22.510 -0.35 +0.52 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.108 31.927 23.416 +0.15 -0.39 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.897 32.912 19.863 -0.49 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.625 33.041 20.495 +0.18 -0.24 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 229 of 250 Run: 229 Seed: 1693897205 428126397 [ Run 229 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.631 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.284 27.906 21.293 quatxyzw -0.525074 -0.256003 0.794834 -0.164315 center -0.031 -0.021 0.194 ntor 11 -121.3864 -175.3039 -57.0845 -28.0225 -117.2987 -157.2657 -180.0000 15.9609 174.0560 180.0000 148.0806 State: -7.284 27.906 21.293 -0.532 -0.260 0.806 -161.085 -121.39 -175.30 -57.08 -28.02 -117.30 -157.27 -180.00 15.96 174.06 180.00 148.08 DOCKED: MODEL 229 DOCKED: USER Run = 229 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.36 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 137.69 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.64 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.42 kcal/mol DOCKED: USER Electrostatic Energy = -0.22 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.99 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.99 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.283621 27.906367 21.293147 DOCKED: USER NEWDPF quaternion0 -0.525074 -0.256003 0.794834 -0.164315 DOCKED: USER NEWDPF axisangle0 -0.532309 -0.259530 0.805786 -161.085131 DOCKED: USER NEWDPF quat0 -0.532309 -0.259530 0.805786 -161.085131 DOCKED: USER NEWDPF dihe0 -121.39 -175.30 -57.08 -28.02 -117.30 -157.27 -180.00 15.96 174.06 180.00 148.08 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.938 28.374 20.441 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -8.026 29.552 18.134 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.600 29.814 19.401 -0.39 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.581 30.148 16.991 -0.46 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.372 28.116 19.195 -0.44 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.044 29.218 20.543 -0.12 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.912 28.700 18.049 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.714 30.665 19.485 -0.34 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.688 30.990 17.094 -0.42 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.254 31.249 18.339 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.186 27.218 19.043 -0.50 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.370 27.764 21.631 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.164 26.957 22.440 -0.28 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.624 26.369 23.584 -0.31 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.602 26.696 22.119 -0.42 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.280 26.580 23.933 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.473 27.401 23.109 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.721 25.997 25.081 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.033 27.985 21.962 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.129 27.612 23.458 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.588 27.024 24.602 -0.28 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.382 26.217 25.412 -0.35 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.303 28.787 21.127 -0.17 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.521 28.347 20.761 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.211 28.442 22.676 -0.11 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.582 28.011 21.713 -0.40 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.282 27.232 24.942 -0.08 +0.88 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.192 27.209 25.909 -0.34 -0.71 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.846 25.648 26.530 -0.31 +0.74 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.904 25.873 26.589 -0.20 -0.61 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.535 25.122 25.986 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -6.166 23.938 25.236 -0.43 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.620 25.912 26.737 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.556 29.434 21.795 -0.08 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.468 29.123 21.893 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.381 31.002 20.744 -0.18 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.005 30.176 21.406 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.007 29.902 15.627 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.090 28.423 15.220 -0.36 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.559 30.404 15.507 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.335 32.079 18.422 -0.31 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.613 32.396 17.550 +0.20 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.221 31.568 15.978 -0.14 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.799 32.299 16.255 +0.27 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 230 of 250 Run: 230 Seed: 1306232246 1774489198 [ Run 230 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.726 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.535 31.764 21.134 quatxyzw -0.148795 0.398309 -0.102482 -0.899282 center -0.031 -0.021 0.194 ntor 11 -89.1751 -146.9502 -17.7111 180.0000 123.5370 -10.3745 180.0000 2.0775 -156.8447 177.2331 -28.2483 State: -11.535 31.764 21.134 -0.340 0.911 -0.234 -51.872 -89.18 -146.95 -17.71 180.00 123.54 -10.37 180.00 2.08 -156.84 177.23 -28.25 DOCKED: MODEL 230 DOCKED: USER Run = 230 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.80 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 65.45 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.08 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.95 kcal/mol DOCKED: USER Electrostatic Energy = -0.13 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.64 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.64 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.534607 31.763782 21.133947 DOCKED: USER NEWDPF quaternion0 -0.148795 0.398309 -0.102482 -0.899282 DOCKED: USER NEWDPF axisangle0 -0.340205 0.910691 -0.234315 -51.872365 DOCKED: USER NEWDPF quat0 -0.340205 0.910691 -0.234315 -51.872365 DOCKED: USER NEWDPF dihe0 -89.18 -146.95 -17.71 180.00 123.54 -10.37 180.00 2.08 -156.84 177.23 -28.25 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.551 31.514 20.133 -0.43 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.691 31.014 18.088 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.492 30.462 19.376 -0.41 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.752 30.755 17.077 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.748 32.057 18.866 -0.51 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.431 30.722 20.387 -0.32 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.824 31.809 17.850 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.359 29.668 19.615 -0.37 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.632 29.964 17.332 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.435 29.420 18.598 -0.35 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.935 32.910 18.553 -0.34 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.518 31.774 21.186 -0.38 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.833 31.346 21.038 -0.34 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.765 31.594 22.047 -0.19 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.289 30.617 19.814 -0.25 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.392 32.273 23.218 -0.28 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -13.054 32.709 23.367 -0.30 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.317 32.532 24.241 -0.30 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.129 32.451 22.343 -0.27 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.680 33.389 24.538 -0.32 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.612 33.637 25.546 -0.34 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.929 33.208 25.399 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.821 32.847 22.430 -0.17 +0.41 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.246 32.179 22.833 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.325 33.880 24.791 -0.33 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.339 33.146 24.780 -0.31 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.250 34.299 26.684 -0.27 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.982 34.272 27.322 +0.16 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.834 33.457 26.388 -0.26 +0.88 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.543 32.795 26.354 -0.37 -0.69 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.747 32.093 24.128 -0.41 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.947 30.642 24.594 -0.51 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.300 32.274 22.705 -0.33 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.293 30.217 21.652 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.223 29.251 21.672 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.060 29.051 20.908 -0.22 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.603 28.018 21.292 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.920 31.315 15.695 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.969 32.851 15.694 -0.49 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -10.157 30.745 14.984 -0.53 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.335 28.646 18.830 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.774 28.575 18.044 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.724 29.714 16.344 -0.22 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.038 29.123 16.697 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 231 of 250 Run: 231 Seed: 2029064009 880663789 [ Run 231 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.213 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.470 31.175 21.226 quatxyzw 0.409787 -0.109869 0.886457 -0.184927 center -0.031 -0.021 0.194 ntor 11 -69.8548 35.8991 -161.1038 -26.9918 -92.5636 -155.9881 -161.3755 -11.1233 11.1412 -177.2227 -26.0897 State: -11.470 31.175 21.226 0.417 -0.112 0.902 -158.686 -69.85 35.90 -161.10 -26.99 -92.56 -155.99 -161.38 -11.12 11.14 -177.22 -26.09 DOCKED: MODEL 231 DOCKED: USER Run = 231 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.32 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 147.30 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.60 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.63 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.61 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.61 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.470184 31.175474 21.225805 DOCKED: USER NEWDPF quaternion0 0.409787 -0.109869 0.886457 -0.184927 DOCKED: USER NEWDPF axisangle0 0.416979 -0.111797 0.902014 -158.686236 DOCKED: USER NEWDPF quat0 0.416979 -0.111797 0.902014 -158.686236 DOCKED: USER NEWDPF dihe0 -69.85 35.90 -161.10 -26.99 -92.56 -155.99 -161.38 -11.12 11.14 -177.22 -26.09 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.444 31.492 21.351 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.264 31.822 23.465 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.922 32.246 23.613 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.161 31.994 24.531 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.765 31.074 21.204 -0.29 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.026 32.074 22.547 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.669 31.238 22.254 +0.14 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.517 32.830 24.825 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.741 32.575 25.728 -0.33 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.422 32.993 25.875 -0.29 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.253 30.446 19.937 -0.09 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.508 31.320 20.253 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.715 31.999 19.056 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.819 31.837 17.998 -0.49 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.884 32.911 18.862 -0.47 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.703 30.994 18.126 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.494 30.303 19.344 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.793 30.819 17.072 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.405 30.478 20.397 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.379 29.460 19.471 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.483 29.298 18.414 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.689 29.977 17.216 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.256 29.838 21.598 -0.21 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.011 30.434 22.321 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.072 28.702 20.685 -0.29 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.893 27.486 20.681 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.399 28.476 18.537 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.671 27.643 18.956 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.809 29.812 16.187 -0.23 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.096 29.214 16.462 +0.18 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.972 31.527 15.761 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.442 30.577 14.648 -0.61 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.699 32.269 15.323 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.716 32.464 22.631 -0.04 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.139 31.785 23.011 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.155 33.302 25.080 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.190 32.544 25.143 -0.22 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.594 31.562 24.422 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.731 30.039 24.274 +0.05 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.329 32.275 23.275 -0.42 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.028 33.563 27.052 -0.26 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.632 33.343 27.776 -0.27 -0.40 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.619 32.741 26.759 -0.27 +0.81 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.118 32.992 27.554 -0.23 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 232 of 250 Run: 232 Seed: 931791585 1503115743 [ Run 232 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.836 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.339 31.301 21.527 quatxyzw -0.131724 0.377971 -0.123358 -0.908058 center -0.031 -0.021 0.194 ntor 11 -101.0665 -157.7782 -2.8413 -175.8842 -94.7204 -153.9251 -179.6445 3.4773 -161.1018 -180.0000 -31.1101 State: -11.339 31.301 21.527 -0.314 0.902 -0.295 -49.523 -101.07 -157.78 -2.84 -175.88 -94.72 -153.93 -179.64 3.48 -161.10 -180.00 -31.11 DOCKED: MODEL 232 DOCKED: USER Run = 232 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.49 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 110.63 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.77 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.68 kcal/mol DOCKED: USER Electrostatic Energy = -0.09 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.06 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.06 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.339202 31.301255 21.527047 DOCKED: USER NEWDPF quaternion0 -0.131724 0.377971 -0.123358 -0.908058 DOCKED: USER NEWDPF axisangle0 -0.314494 0.902415 -0.294519 -49.523324 DOCKED: USER NEWDPF quat0 -0.314494 0.902415 -0.294519 -49.523324 DOCKED: USER NEWDPF dihe0 -101.07 -157.78 -2.84 -175.88 -94.72 -153.93 -179.64 3.48 -161.10 -180.00 -31.11 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.313 31.064 20.523 -0.40 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.369 30.506 18.573 -0.45 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.263 29.932 19.862 -0.39 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.390 30.218 17.610 -0.48 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.418 31.629 19.255 -0.48 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.243 30.221 20.825 -0.34 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.453 31.353 18.286 -0.48 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.180 29.087 20.150 -0.39 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.319 29.376 17.913 -0.40 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.214 28.810 19.181 -0.37 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.549 32.537 18.891 -0.53 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.322 31.354 21.528 -0.36 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.655 31.039 21.279 -0.30 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.628 31.316 22.240 +0.01 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.085 30.404 19.995 -0.20 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.280 31.912 23.463 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.924 32.232 23.714 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.246 32.198 24.440 -0.39 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -11.958 31.946 22.737 -0.27 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.576 32.827 24.938 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.549 33.104 25.898 -0.29 -0.19 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.882 32.790 25.651 -0.36 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.632 32.232 22.923 -0.02 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.178 31.587 23.486 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.205 33.197 25.297 -0.29 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.324 32.365 25.499 -0.21 +0.37 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.210 33.685 27.087 -0.26 +0.60 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.890 33.483 27.752 -0.24 -0.39 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.827 33.066 26.594 -0.29 +0.87 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.552 32.424 26.526 -0.37 -0.64 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.695 31.880 24.219 -0.45 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -17.015 30.403 24.500 -0.48 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.166 32.265 22.807 -0.31 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.194 29.696 22.089 -0.18 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.641 30.210 22.695 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.978 28.443 21.449 -0.27 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -7.769 29.078 22.480 -0.15 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.459 30.801 16.229 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -8.373 32.335 16.241 -0.41 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -9.716 30.346 15.469 -0.55 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.162 27.986 19.459 -0.22 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.560 27.904 18.705 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.372 29.099 16.971 -0.18 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -5.744 28.457 17.344 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 233 of 250 Run: 233 Seed: 2017320099 1678737800 [ Run 233 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.931 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.212 28.279 22.402 quatxyzw 0.924054 -0.234056 0.302088 -0.009184 center -0.031 -0.021 0.194 ntor 11 -102.2835 -159.6381 -21.6514 -16.9173 -106.5237 -161.0529 -180.0000 19.6492 -180.0000 -176.4126 -36.0232 State: -7.212 28.279 22.402 0.924 -0.234 0.302 -178.948 -102.28 -159.64 -21.65 -16.92 -106.52 -161.05 -180.00 19.65 -180.00 -176.41 -36.02 DOCKED: MODEL 233 DOCKED: USER Run = 233 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -7.15 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 5.79 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.43 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -9.92 kcal/mol DOCKED: USER Electrostatic Energy = -0.51 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.50 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.50 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.212062 28.279335 22.401661 DOCKED: USER NEWDPF quaternion0 0.924054 -0.234056 0.302088 -0.009184 DOCKED: USER NEWDPF axisangle0 0.924093 -0.234066 0.302101 -178.947523 DOCKED: USER NEWDPF quat0 0.924093 -0.234066 0.302101 -178.947523 DOCKED: USER NEWDPF dihe0 -102.28 -159.64 -21.65 -16.92 -106.52 -161.05 -180.00 19.65 -180.00 -176.41 -36.02 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -7.117 27.967 23.380 -0.24 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.312 26.450 24.909 -0.33 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.828 27.410 23.988 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.398 25.701 25.665 -0.43 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.594 27.023 24.286 -0.26 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -5.744 28.160 23.233 -0.24 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.699 26.269 25.045 -0.33 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.443 27.591 23.852 -0.31 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.024 25.893 25.515 -0.36 -0.21 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.547 26.837 24.611 -0.22 -0.21 +0.114 A DOCKED: ATOM 11 C UNK 0 -9.059 26.786 24.474 -0.34 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -8.055 28.750 22.594 -0.22 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -9.062 29.467 23.233 -0.21 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.966 30.220 22.482 -0.19 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -9.211 29.457 24.721 -0.25 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.873 30.266 21.081 -0.27 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.848 29.535 20.433 -0.36 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -10.774 31.017 20.311 -0.42 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.948 28.783 21.204 -0.24 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.755 29.581 19.032 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -9.659 30.333 18.282 -0.23 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -10.666 31.051 18.920 -0.37 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -6.937 28.057 20.633 -0.19 +0.40 -0.359 OA DOCKED: ATOM 24 H UNK 0 -6.186 28.602 20.354 +0.12 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -7.735 28.863 18.265 -0.36 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -6.547 29.175 18.286 -0.29 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -9.569 30.376 16.920 -0.24 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -10.233 30.994 16.571 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -11.547 31.783 18.178 -0.28 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -11.419 31.588 17.236 +0.16 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -11.878 31.805 20.952 -0.43 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -11.341 32.906 21.881 -0.05 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -12.868 30.907 21.711 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -5.336 29.102 22.327 -0.12 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -4.957 28.719 21.522 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.839 28.556 22.931 +0.12 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -2.851 28.407 21.711 -0.14 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -4.862 24.673 26.654 -0.51 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -5.569 23.490 25.974 -0.40 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -5.767 25.279 27.740 +0.14 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.199 27.015 24.479 -0.12 +0.80 -0.357 OA DOCKED: ATOM 42 H UNK 0 -0.700 26.414 25.052 -0.25 -0.80 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.141 25.162 26.256 -0.26 +0.87 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.286 25.626 26.262 -0.21 -0.83 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 234 of 250 Run: 234 Seed: 1085973660 1044253915 [ Run 234 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -13.564 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.927 29.975 22.983 quatxyzw 0.288094 0.408067 -0.858484 0.116138 center -0.031 -0.021 0.194 ntor 11 48.5595 134.7784 110.2426 -61.7336 44.8913 124.3618 32.0020 -2.0309 -0.2024 -5.3356 -165.6842 State: -11.927 29.975 22.983 0.290 0.411 -0.864 166.661 48.56 134.78 110.24 -61.73 44.89 124.36 32.00 -2.03 -0.20 -5.34 -165.68 DOCKED: MODEL 234 DOCKED: USER Run = 234 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -6.30 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 24.16 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -9.58 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -9.62 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.98 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.98 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.926961 29.974741 22.982671 DOCKED: USER NEWDPF quaternion0 0.288094 0.408067 -0.858484 0.116138 DOCKED: USER NEWDPF axisangle0 0.290057 0.410847 -0.864333 166.661468 DOCKED: USER NEWDPF quat0 0.290057 0.410847 -0.864333 166.661468 DOCKED: USER NEWDPF dihe0 48.56 134.78 110.24 -61.73 44.89 124.36 32.00 -2.03 -0.20 -5.34 -165.68 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.118 30.670 22.245 -0.30 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.347 31.650 20.843 -0.38 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.420 31.455 22.243 -0.16 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.469 32.140 20.157 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -12.044 30.862 20.867 -0.37 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.298 30.964 22.928 -0.20 -0.12 +0.089 A DOCKED: ATOM 7 C UNK 0 -13.151 31.348 20.170 -0.43 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.616 31.755 22.915 -0.21 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.649 32.433 20.841 +0.20 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -16.723 32.242 22.218 +0.01 -0.15 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.798 30.559 20.098 -0.40 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.961 30.165 22.965 -0.27 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.628 28.816 22.878 -0.29 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.519 28.326 23.568 -0.26 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -11.434 27.859 22.058 +0.74 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -8.727 29.180 24.352 -0.22 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.066 30.551 24.440 -0.18 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -7.608 28.703 25.053 -0.25 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.186 31.027 23.739 -0.17 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.274 31.405 25.224 -0.28 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.165 30.915 25.914 -0.34 -0.15 +0.114 A DOCKED: ATOM 22 C UNK 0 -6.831 29.567 25.828 -0.31 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.563 32.343 23.784 -0.13 +0.44 -0.359 OA DOCKED: ATOM 24 H UNK 0 -11.508 32.464 23.961 +0.14 -0.28 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.538 32.837 25.381 -0.30 -0.28 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.653 33.687 25.315 -0.50 +0.29 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.396 31.746 26.679 -0.16 +0.46 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.234 32.573 26.195 +0.18 -0.27 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -5.746 29.096 26.507 +0.03 +0.57 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.045 29.766 26.503 -0.05 -0.32 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.209 27.258 24.995 -0.31 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.267 26.584 26.374 -0.41 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -5.819 27.065 24.368 -0.33 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.309 30.755 24.281 -0.16 +0.50 -0.359 OA DOCKED: ATOM 35 H UNK 0 -12.511 31.080 24.724 +0.12 -0.30 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -15.797 31.591 24.358 -0.32 -0.41 +0.236 C DOCKED: ATOM 37 O UNK 0 -16.867 31.253 24.859 -0.33 +0.59 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.440 32.365 18.674 -0.62 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.784 33.815 18.300 -0.71 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -16.359 31.390 17.920 -0.65 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -17.885 32.536 22.872 -0.24 +0.57 -0.357 OA DOCKED: ATOM 42 H UNK 0 -17.719 32.866 23.768 +0.01 -0.46 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.736 32.911 20.168 -0.60 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.465 33.025 20.801 +0.17 -0.24 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 235 of 250 Run: 235 Seed: 600294831 1430478578 [ Run 235 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.650 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.238 31.290 21.271 quatxyzw -0.419059 0.062012 -0.887340 0.182130 center -0.031 -0.021 0.194 ntor 11 -56.5687 36.9866 -164.9819 -30.0772 -129.5504 -168.9835 -177.5790 -32.3504 175.0312 -176.3892 -22.5848 State: -11.238 31.290 21.271 -0.426 0.063 -0.902 159.012 -56.57 36.99 -164.98 -30.08 -129.55 -168.98 -177.58 -32.35 175.03 -176.39 -22.58 DOCKED: MODEL 235 DOCKED: USER Run = 235 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.95 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 274.90 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.23 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.24 kcal/mol DOCKED: USER Electrostatic Energy = +0.01 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.42 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.42 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.237868 31.290240 21.271115 DOCKED: USER NEWDPF quaternion0 -0.419059 0.062012 -0.887340 0.182130 DOCKED: USER NEWDPF axisangle0 -0.426188 0.063067 -0.902434 159.012300 DOCKED: USER NEWDPF quat0 -0.426188 0.063067 -0.902434 159.012300 DOCKED: USER NEWDPF dihe0 -56.57 36.99 -164.98 -30.08 -129.55 -168.98 -177.58 -32.35 175.03 -176.39 -22.58 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.222 31.571 21.404 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -13.989 31.987 23.548 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.665 32.482 23.616 -0.30 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -14.860 32.203 24.628 -0.39 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.525 31.084 21.337 -0.32 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.795 32.265 22.536 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.403 31.290 22.401 -0.11 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.251 33.178 24.763 -0.31 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.431 32.896 25.760 -0.35 -0.19 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.129 33.384 25.828 -0.32 -0.18 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.022 30.335 20.141 -0.16 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.313 31.354 20.291 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.549 31.985 19.073 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.679 31.780 18.002 -0.50 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.724 32.889 18.872 -0.47 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.560 30.942 18.136 -0.50 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.321 30.301 19.375 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.676 30.724 17.068 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.206 30.518 20.442 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.202 29.463 19.509 -0.38 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.333 29.258 18.437 -0.38 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.568 29.888 17.219 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.027 29.927 21.664 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.967 30.564 22.392 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -7.865 28.754 20.745 -0.26 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.667 27.542 20.782 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.246 28.441 18.567 -0.23 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.493 27.653 19.080 +0.15 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.714 29.681 16.176 -0.17 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.969 29.134 16.470 +0.19 -0.26 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.888 31.378 15.734 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.946 32.910 15.842 -0.43 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -10.143 30.850 15.021 -0.51 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.503 32.720 22.544 +0.30 +0.41 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.019 32.482 23.349 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.906 33.731 24.934 -0.32 -0.31 +0.236 C DOCKED: ATOM 37 O UNK 0 -9.940 33.041 25.252 -0.35 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.273 31.700 24.602 -0.50 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.342 30.164 24.600 -0.06 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.070 32.268 23.417 -0.39 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.727 34.063 26.942 -0.29 +0.57 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.419 34.082 27.620 +0.10 -0.36 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.284 33.105 26.805 -0.35 +0.75 -0.357 OA DOCKED: ATOM 44 H UNK 0 -14.768 33.108 27.629 -0.27 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 236 of 250 Run: 236 Seed: 165317069 887137851 [ Run 236 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.332 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -12.242 30.163 23.120 quatxyzw -0.311069 -0.415944 0.849982 -0.088070 center -0.031 -0.021 0.194 ntor 11 -115.8084 -168.3624 -36.7411 7.7570 100.6074 -24.8817 178.0260 9.5244 -179.9176 0.2595 -159.9161 State: -12.242 30.163 23.120 -0.312 -0.418 0.853 -169.895 -115.81 -168.36 -36.74 7.76 100.61 -24.88 178.03 9.52 -179.92 0.26 -159.92 DOCKED: MODEL 236 DOCKED: USER Run = 236 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -6.51 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 16.98 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -9.79 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -9.82 kcal/mol DOCKED: USER Electrostatic Energy = +0.03 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.54 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.54 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -12.242497 30.162770 23.119927 DOCKED: USER NEWDPF quaternion0 -0.311069 -0.415944 0.849982 -0.088070 DOCKED: USER NEWDPF axisangle0 -0.312283 -0.417567 0.853298 -169.894811 DOCKED: USER NEWDPF quat0 -0.312283 -0.417567 0.853298 -169.894811 DOCKED: USER NEWDPF dihe0 -115.81 -168.36 -36.74 7.76 100.61 -24.88 178.03 9.52 -179.92 0.26 -159.92 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.404 30.851 22.369 -0.28 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.561 31.759 20.815 -0.35 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -14.725 31.562 22.206 -0.16 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.648 32.213 20.052 -0.42 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -12.242 31.046 20.999 -0.38 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -13.637 31.108 22.968 -0.22 -0.12 +0.089 A DOCKED: ATOM 7 C UNK 0 -13.313 31.497 20.227 -0.43 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -15.973 31.824 22.794 -0.16 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -16.882 32.468 20.653 +0.27 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -17.044 32.275 22.021 -0.06 -0.15 +0.114 A DOCKED: ATOM 11 C UNK 0 -10.936 30.783 20.319 -0.43 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.284 30.383 23.168 -0.26 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -10.827 29.078 23.019 -0.28 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -9.752 28.623 23.784 -0.25 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -11.459 28.130 22.050 +0.56 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.120 29.471 24.708 -0.22 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.587 30.799 24.859 -0.23 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.039 29.030 25.487 -0.27 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.669 31.239 24.081 -0.20 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.955 31.647 25.784 -0.30 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.880 31.193 26.549 -0.35 -0.15 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.422 29.886 26.400 -0.34 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -11.163 32.512 24.183 -0.13 +0.46 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.526 33.192 23.918 +0.14 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -9.358 33.035 26.017 +0.03 -0.29 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.050 33.952 25.259 -0.86 +0.29 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -7.267 32.016 27.449 -0.18 +0.48 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.668 31.495 28.009 +0.06 -0.33 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.372 29.450 27.154 +0.02 +0.56 -0.357 OA DOCKED: ATOM 30 H UNK 0 -6.396 29.879 28.024 -0.07 -0.37 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.510 27.631 25.365 -0.31 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -6.959 27.339 23.960 -0.29 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.560 26.578 25.752 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -13.735 30.898 24.318 -0.17 +0.52 -0.359 OA DOCKED: ATOM 35 H UNK 0 -13.670 31.714 24.837 +0.12 -0.33 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -16.248 31.654 24.222 -0.33 -0.43 +0.236 C DOCKED: ATOM 37 O UNK 0 -15.702 32.332 25.089 -0.30 +0.57 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -15.524 32.440 18.574 -0.63 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -15.754 33.910 18.191 -0.70 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -16.461 31.528 17.766 -0.68 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -18.257 32.532 22.593 -0.32 +0.54 -0.357 OA DOCKED: ATOM 42 H UNK 0 -18.901 32.849 21.942 +0.17 -0.30 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -17.934 32.912 19.905 -0.46 +0.38 -0.357 OA DOCKED: ATOM 44 H UNK 0 -18.650 33.177 20.507 +0.18 -0.24 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 237 of 250 Run: 237 Seed: 559881444 1816385478 [ Run 237 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.423 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.433 31.179 21.287 quatxyzw 0.400590 -0.116649 0.886340 -0.200802 center -0.031 -0.021 0.194 ntor 11 -67.2102 34.4481 -161.5428 -31.8711 -85.3138 -147.2952 -155.3354 -21.9609 5.3291 -165.7260 -27.3258 State: -11.433 31.179 21.287 0.409 -0.119 0.905 -156.832 -67.21 34.45 -161.54 -31.87 -85.31 -147.30 -155.34 -21.96 5.33 -165.73 -27.33 DOCKED: MODEL 237 DOCKED: USER Run = 237 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.75 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 71.79 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.03 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.07 kcal/mol DOCKED: USER Electrostatic Energy = +0.04 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.40 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.40 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.432955 31.179378 21.286918 DOCKED: USER NEWDPF quaternion0 0.400590 -0.116649 0.886340 -0.200802 DOCKED: USER NEWDPF axisangle0 0.408919 -0.119075 0.904769 -156.832245 DOCKED: USER NEWDPF quat0 0.408919 -0.119075 0.904769 -156.832245 DOCKED: USER NEWDPF dihe0 -67.21 34.45 -161.54 -31.87 -85.31 -147.30 -155.34 -21.96 5.33 -165.73 -27.33 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.397 31.531 21.395 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.235 31.936 23.481 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.882 32.312 23.647 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.142 32.145 24.532 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.729 31.160 21.230 -0.31 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -11.976 32.103 22.596 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.643 31.361 22.266 -0.03 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.475 32.887 24.863 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.719 32.716 25.733 -0.35 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.388 33.087 25.898 -0.28 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.221 30.544 19.959 -0.17 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.451 31.320 20.313 -0.42 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.629 31.981 19.101 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.724 31.783 18.058 -0.51 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.778 32.912 18.876 -0.46 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.627 30.920 18.215 -0.49 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.446 30.248 19.448 -0.43 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.707 30.709 17.176 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.367 30.460 20.486 -0.34 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.349 29.386 19.604 -0.39 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.444 29.187 18.562 -0.39 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.622 29.848 17.349 -0.41 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.244 29.839 21.700 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.037 30.451 22.423 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.072 28.644 20.836 -0.29 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -7.943 27.423 20.861 -0.27 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.378 28.347 18.714 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -6.670 27.529 19.151 +0.14 -0.24 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.733 29.646 16.334 -0.19 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.995 29.102 16.652 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.857 31.395 15.851 -0.59 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -9.193 30.409 14.721 -0.60 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.614 32.222 15.481 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.655 32.447 22.698 +0.01 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.090 31.713 22.985 +0.12 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.101 33.311 25.137 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.142 32.546 25.064 -0.23 +0.36 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.587 31.764 24.402 -0.48 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.803 30.249 24.543 -0.30 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.205 32.268 23.088 -0.37 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -12.993 33.648 27.078 -0.27 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.562 33.377 27.813 -0.26 -0.39 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.607 32.918 26.750 -0.30 +0.81 -0.357 OA DOCKED: ATOM 44 H UNK 0 -15.111 32.983 27.583 -0.24 -0.43 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 238 of 250 Run: 238 Seed: 344095331 223116311 [ Run 238 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.079 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.254 27.855 21.263 quatxyzw -0.527143 -0.251657 0.795608 -0.160613 center -0.031 -0.021 0.194 ntor 11 -120.4682 -175.7160 -56.7922 -30.4095 -118.0793 -165.9115 179.9254 11.4059 171.2485 9.6028 149.0319 State: -7.254 27.855 21.263 -0.534 -0.255 0.806 -161.515 -120.47 -175.72 -56.79 -30.41 -118.08 -165.91 179.93 11.41 171.25 9.60 149.03 DOCKED: MODEL 238 DOCKED: USER Run = 238 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.76 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 70.54 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.04 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.82 kcal/mol DOCKED: USER Electrostatic Energy = -0.21 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.04 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.04 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.254281 27.854590 21.263148 DOCKED: USER NEWDPF quaternion0 -0.527143 -0.251657 0.795608 -0.160613 DOCKED: USER NEWDPF axisangle0 -0.534077 -0.254967 0.806073 -161.515056 DOCKED: USER NEWDPF quat0 -0.534077 -0.254967 0.806073 -161.515056 DOCKED: USER NEWDPF dihe0 -120.47 -175.72 -56.79 -30.41 -118.08 -165.91 179.93 11.41 171.25 9.60 149.03 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.906 28.313 20.407 -0.38 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -7.988 29.462 18.083 -0.48 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -8.566 29.739 19.344 -0.42 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.540 30.044 16.930 -0.45 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.337 28.040 19.165 -0.45 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.013 29.157 20.495 -0.21 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.873 28.610 18.011 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -9.681 30.590 19.415 -0.36 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -9.648 30.887 17.021 -0.39 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -10.217 31.161 18.261 -0.41 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -5.149 27.141 19.028 -0.46 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.342 27.717 21.606 -0.31 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -7.132 26.903 22.411 -0.27 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.595 26.329 23.564 -0.31 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.563 26.620 22.078 -0.43 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -5.258 26.561 23.924 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.454 27.389 23.104 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -4.701 25.992 25.081 -0.38 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.011 27.958 21.949 -0.30 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.117 27.621 23.465 -0.28 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -2.579 27.047 24.617 -0.29 -0.20 +0.114 A DOCKED: ATOM 22 C UNK 0 -3.370 26.233 25.424 -0.36 -0.19 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -4.284 28.766 21.116 -0.17 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -3.501 28.330 20.749 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -2.203 28.460 22.688 -0.10 -0.32 +0.236 C DOCKED: ATOM 26 O UNK 0 -1.553 28.030 21.737 -0.40 +0.35 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -1.280 27.274 24.969 -0.08 +0.88 -0.357 OA DOCKED: ATOM 28 H UNK 0 -1.198 27.253 25.937 -0.32 -0.70 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -2.837 25.677 26.550 -0.31 +0.74 -0.357 OA DOCKED: ATOM 30 H UNK 0 -1.890 25.885 26.598 -0.21 -0.61 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -5.513 25.110 25.983 -0.51 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -6.176 23.952 25.220 -0.43 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.570 25.901 26.770 -0.34 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -8.529 29.387 21.743 -0.09 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.445 29.088 21.839 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -10.352 30.942 20.668 -0.20 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -11.103 30.169 21.258 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -7.962 29.783 15.571 -0.56 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -7.224 31.008 15.009 -0.41 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -9.024 29.298 14.571 -0.60 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.300 31.990 18.331 -0.31 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.574 32.298 17.454 +0.22 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -10.178 31.451 15.896 -0.23 +0.41 -0.357 OA DOCKED: ATOM 44 H UNK 0 -10.812 32.137 16.165 +0.26 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 239 of 250 Run: 239 Seed: 593777909 1715798793 [ Run 239 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.996 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.467 31.125 21.347 quatxyzw -0.387770 0.120963 -0.889297 0.210125 center -0.031 -0.021 0.194 ntor 11 -30.5884 -10.6637 -23.3435 -29.6402 113.5679 -25.5904 -160.2172 -164.1720 0.8637 -162.1997 -26.4867 State: -11.467 31.125 21.347 -0.397 0.124 -0.910 155.741 -30.59 -10.66 -23.34 -29.64 113.57 -25.59 -160.22 -164.17 0.86 -162.20 -26.49 DOCKED: MODEL 239 DOCKED: USER Run = 239 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -10.28 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 29.10 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -13.56 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -13.41 kcal/mol DOCKED: USER Electrostatic Energy = -0.15 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.43 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.43 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.466595 31.124765 21.347399 DOCKED: USER NEWDPF quaternion0 -0.387770 0.120963 -0.889297 0.210125 DOCKED: USER NEWDPF axisangle0 -0.396625 0.123725 -0.909605 155.740656 DOCKED: USER NEWDPF quat0 -0.396625 0.123725 -0.909605 155.740656 DOCKED: USER NEWDPF dihe0 -30.59 -10.66 -23.34 -29.64 113.57 -25.59 -160.22 -164.17 0.86 -162.20 -26.49 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -12.425 31.497 21.430 -0.37 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -14.305 31.955 23.467 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -12.948 32.303 23.665 -0.29 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -15.232 32.189 24.494 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -13.761 31.155 21.234 -0.30 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -12.021 32.068 22.637 -0.28 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -14.695 31.382 22.245 +0.02 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -12.558 32.875 24.887 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -14.827 32.759 25.702 -0.36 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -13.493 33.102 25.898 -0.29 -0.19 +0.114 A DOCKED: ATOM 11 C UNK 0 -14.234 30.542 19.955 -0.16 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -11.457 31.260 20.372 -0.41 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.582 31.931 19.159 -0.50 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.655 31.707 18.140 -0.52 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -12.693 32.900 18.908 -0.45 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -9.591 30.808 18.322 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -9.466 30.127 19.557 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.651 30.570 17.308 -0.48 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.407 30.364 20.571 -0.35 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -8.402 29.228 19.739 -0.40 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -7.476 29.004 18.720 -0.40 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -7.600 29.674 17.506 -0.42 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.338 29.736 21.785 -0.20 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.685 30.272 22.513 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -8.183 28.474 20.974 -0.31 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -8.815 27.458 21.253 -0.26 +0.31 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -6.443 28.129 18.897 -0.24 +0.40 -0.357 OA DOCKED: ATOM 28 H UNK 0 -5.881 28.126 18.104 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -6.691 29.447 16.515 -0.12 +0.42 -0.357 OA DOCKED: ATOM 30 H UNK 0 -5.999 28.850 16.839 +0.21 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -8.743 31.266 15.982 -0.58 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.971 30.282 14.824 -0.59 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -7.511 32.141 15.699 -0.62 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.696 32.383 22.771 -0.04 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.534 33.336 22.829 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -11.183 33.272 25.193 -0.29 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -10.597 34.163 24.582 -0.49 +0.34 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -16.682 31.840 24.331 -0.45 -0.05 +0.024 C DOCKED: ATOM 39 C UNK 0 -16.947 30.343 24.560 -0.44 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -17.234 32.273 22.963 -0.35 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -13.114 33.661 27.085 -0.26 +0.59 -0.357 OA DOCKED: ATOM 42 H UNK 0 -13.748 33.469 27.791 -0.24 -0.39 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -15.735 32.986 26.696 -0.29 +0.84 -0.357 OA DOCKED: ATOM 44 H UNK 0 -16.538 32.474 26.502 -0.37 -0.65 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 240 of 250 Run: 240 Seed: 2101614395 141728216 [ Run 240 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.863 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -11.431 31.771 21.163 quatxyzw 0.151046 -0.412679 0.096536 0.893063 center -0.031 -0.021 0.194 ntor 11 -123.6610 179.8522 -23.9315 128.8811 118.5673 -9.1754 -175.3340 1.0722 -179.5436 2.2375 -17.8387 State: -11.431 31.771 21.163 0.336 -0.917 0.215 53.479 -123.66 179.85 -23.93 128.88 118.57 -9.18 -175.33 1.07 -179.54 2.24 -17.84 DOCKED: MODEL 240 DOCKED: USER Run = 240 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.50 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 108.83 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.78 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.58 kcal/mol DOCKED: USER Electrostatic Energy = -0.20 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.08 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.08 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -11.430800 31.771066 21.163320 DOCKED: USER NEWDPF quaternion0 0.151046 -0.412679 0.096536 0.893063 DOCKED: USER NEWDPF axisangle0 0.335710 -0.917205 0.214557 53.478572 DOCKED: USER NEWDPF quat0 0.335710 -0.917205 0.214557 53.478572 DOCKED: USER NEWDPF dihe0 -123.66 179.85 -23.93 128.88 118.57 -9.18 -175.33 1.07 -179.54 2.24 -17.84 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -11.479 31.523 20.163 -0.43 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -9.683 31.039 18.057 -0.50 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.439 30.487 19.337 -0.39 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -8.777 30.788 17.015 -0.49 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -11.721 32.066 18.904 -0.51 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -10.346 30.738 20.378 -0.32 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.830 31.826 17.857 -0.47 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -8.293 29.700 19.536 -0.38 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -7.643 30.005 17.231 -0.41 -0.12 +0.108 A DOCKED: ATOM 10 C UNK 0 -7.401 29.461 18.489 -0.35 -0.13 +0.114 A DOCKED: ATOM 11 C UNK 0 -12.924 32.912 18.632 -0.37 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -12.412 31.775 21.248 -0.37 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -13.659 31.157 21.245 -0.31 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -14.558 31.395 22.285 -0.10 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -14.073 30.230 20.146 +0.20 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -14.221 32.256 23.342 -0.31 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -12.952 32.884 23.344 -0.31 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -15.114 32.508 24.395 -0.35 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -12.060 32.633 22.290 -0.23 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -12.615 33.745 24.401 -0.36 -0.10 +0.068 A DOCKED: ATOM 21 C UNK 0 -13.515 33.984 25.441 -0.36 -0.18 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.762 33.366 25.438 -0.37 -0.20 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -10.820 33.210 22.238 -0.08 +0.40 -0.359 OA DOCKED: ATOM 24 H UNK 0 -10.284 33.038 23.027 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.332 34.443 24.499 -0.33 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.356 33.963 25.070 -0.51 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.187 34.822 26.467 -0.28 +0.59 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.916 34.848 27.110 +0.20 -0.37 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.636 33.607 26.457 -0.27 +0.84 -0.357 OA DOCKED: ATOM 30 H UNK 0 -16.545 33.464 26.146 -0.30 -0.74 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -16.470 31.868 24.436 -0.47 -0.05 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.387 30.336 24.532 -0.28 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -17.342 32.277 23.238 -0.41 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -10.162 30.232 21.637 -0.20 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -10.161 29.263 21.663 +0.10 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.947 29.083 20.818 -0.20 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.454 28.034 21.208 -0.26 +0.32 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -8.994 31.349 15.641 -0.59 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -9.226 30.248 14.594 -0.60 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -7.842 32.267 15.199 -0.59 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -6.288 28.694 18.683 -0.23 +0.41 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.717 28.687 17.901 +0.15 -0.25 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -6.767 29.763 16.213 -0.23 +0.42 -0.357 OA DOCKED: ATOM 44 H UNK 0 -6.057 29.189 16.546 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 241 of 250 Run: 241 Seed: 1993349181 1885999639 [ Run 241 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -14.566 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -9.909 29.288 24.349 quatxyzw -0.913851 0.148270 0.133809 0.353534 center -0.031 -0.021 0.194 ntor 11 -93.7426 -139.1142 -27.8712 -10.7974 -108.2004 -164.8910 177.8575 9.7544 15.4284 -11.7374 179.0564 State: -9.909 29.288 24.349 -0.977 0.159 0.143 138.593 -93.74 -139.11 -27.87 -10.80 -108.20 -164.89 177.86 9.75 15.43 -11.74 179.06 DOCKED: MODEL 241 DOCKED: USER Run = 241 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -6.97 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 7.79 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -10.25 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -10.24 kcal/mol DOCKED: USER Electrostatic Energy = -0.01 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.32 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.32 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -9.909453 29.288454 24.348737 DOCKED: USER NEWDPF quaternion0 -0.913851 0.148270 0.133809 0.353534 DOCKED: USER NEWDPF axisangle0 -0.976941 0.158506 0.143047 138.592693 DOCKED: USER NEWDPF quat0 -0.976941 0.158506 0.143047 138.592693 DOCKED: USER NEWDPF dihe0 -93.74 -139.11 -27.87 -10.80 -108.20 -164.89 177.86 9.75 15.43 -11.74 179.06 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -8.995 29.356 24.821 -0.21 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -6.494 28.083 24.691 -0.27 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -7.167 28.442 23.500 -0.24 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -5.245 27.447 24.610 -0.30 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -8.332 29.003 25.994 -0.29 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.416 29.078 23.583 -0.19 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -7.090 28.370 25.930 -0.33 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -6.571 28.154 22.262 -0.26 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -4.668 27.168 23.371 -0.26 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -5.329 27.521 22.198 -0.27 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.918 29.284 27.341 -0.46 -0.05 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -10.287 30.016 24.894 -0.23 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -11.452 29.255 24.896 -0.28 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -12.696 29.884 24.966 -0.32 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -11.415 27.762 24.824 -0.38 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -12.789 31.284 25.036 -0.33 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -11.603 32.057 25.033 -0.29 -0.04 +0.027 A DOCKED: ATOM 18 C UNK 0 -14.032 31.933 25.105 -0.37 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -10.361 31.407 24.963 -0.23 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -11.697 33.456 25.103 -0.35 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -12.940 34.085 25.172 -0.36 -0.18 +0.114 A DOCKED: ATOM 22 C UNK 0 -14.106 33.325 25.175 -0.32 -0.18 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -9.180 32.101 24.957 -0.16 +0.44 -0.359 OA DOCKED: ATOM 24 H UNK 0 -8.855 32.307 25.846 +0.15 -0.27 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.534 34.346 25.106 -0.06 -0.31 +0.236 C DOCKED: ATOM 26 O UNK 0 -9.570 34.176 25.850 -0.55 +0.36 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.030 35.446 25.238 -0.28 +0.61 -0.357 OA DOCKED: ATOM 28 H UNK 0 -13.966 35.709 25.246 -0.19 -0.43 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -15.317 33.948 25.241 -0.25 +0.70 -0.357 OA DOCKED: ATOM 30 H UNK 0 -15.208 34.893 25.047 +0.12 -0.42 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -15.317 31.158 25.108 -0.42 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -16.013 31.184 23.739 -0.35 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -16.282 31.639 26.204 -0.19 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -9.115 29.449 22.465 -0.14 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.487 28.698 21.980 +0.11 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -7.183 28.484 20.973 -0.25 -0.27 +0.236 C DOCKED: ATOM 37 O UNK 0 -8.126 27.851 20.504 -0.29 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -4.491 27.048 25.844 -0.16 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -3.035 27.540 25.820 -0.44 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -4.534 25.531 26.086 -0.52 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -4.749 27.243 20.994 -0.20 +0.40 -0.357 OA DOCKED: ATOM 42 H UNK 0 -3.885 26.818 21.101 +0.13 -0.24 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -3.452 26.552 23.299 +0.07 +0.49 -0.357 OA DOCKED: ATOM 44 H UNK 0 -3.145 26.582 22.378 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 242 of 250 Run: 242 Seed: 250486246 82080956 [ Run 242 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -13.544 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -7.501 27.899 21.332 quatxyzw -0.088323 0.636668 -0.712565 0.281256 center -0.031 -0.021 0.194 ntor 11 105.0820 -19.5382 -25.0255 -5.0410 -0.3508 160.8920 -21.8922 -10.0668 -5.3268 177.3373 -143.3865 State: -7.501 27.899 21.332 -0.092 0.663 -0.743 147.330 105.08 -19.54 -25.03 -5.04 -0.35 160.89 -21.89 -10.07 -5.33 177.34 -143.39 DOCKED: MODEL 242 DOCKED: USER Run = 242 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -6.48 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 17.78 uM (micromolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -9.76 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -9.83 kcal/mol DOCKED: USER Electrostatic Energy = +0.06 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.78 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.78 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -7.501387 27.898630 21.331632 DOCKED: USER NEWDPF quaternion0 -0.088323 0.636668 -0.712565 0.281256 DOCKED: USER NEWDPF axisangle0 -0.092038 0.663449 -0.742539 147.329601 DOCKED: USER NEWDPF quat0 -0.092038 0.663449 -0.742539 147.329601 DOCKED: USER NEWDPF dihe0 105.08 -19.54 -25.03 -5.04 -0.35 160.89 -21.89 -10.07 -5.33 177.34 -143.39 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -8.019 28.779 21.475 -0.26 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -10.507 29.580 22.505 -0.31 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -9.737 28.610 23.189 -0.26 -0.03 +0.027 A DOCKED: ATOM 4 C UNK 0 -11.748 29.969 23.032 -0.18 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -8.776 29.734 20.802 -0.18 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -8.496 28.221 22.661 -0.25 -0.10 +0.089 A DOCKED: ATOM 7 C UNK 0 -10.012 30.132 21.312 -0.30 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -10.232 28.057 24.382 -0.23 -0.08 +0.068 A DOCKED: ATOM 9 C UNK 0 -12.225 29.409 24.218 +0.23 -0.14 +0.108 A DOCKED: ATOM 10 C UNK 0 -11.468 28.455 24.892 -0.24 -0.14 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.301 30.357 19.528 +0.02 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.732 28.371 20.939 -0.34 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.641 27.927 19.623 -0.43 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -5.407 27.533 19.104 -0.45 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -7.841 27.857 18.733 -0.26 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -4.248 27.579 19.894 -0.43 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -4.341 28.030 21.233 -0.36 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -2.999 27.186 19.388 -0.48 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -5.590 28.423 21.739 -0.28 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -3.182 28.077 22.024 -0.21 -0.09 +0.068 A DOCKED: ATOM 21 C UNK 0 -1.948 27.683 21.504 -0.06 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -1.857 27.239 20.188 -0.21 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -5.743 28.869 23.025 -0.15 +0.45 -0.359 OA DOCKED: ATOM 24 H UNK 0 -5.712 28.158 23.682 +0.12 -0.28 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -3.170 28.526 23.417 -0.07 -0.33 +0.236 C DOCKED: ATOM 26 O UNK 0 -3.671 27.874 24.330 -0.23 +0.43 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -0.822 27.725 22.274 -0.38 +0.48 -0.357 OA DOCKED: ATOM 28 H UNK 0 -0.059 27.428 21.750 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -0.647 26.854 19.689 -0.63 +0.36 -0.357 OA DOCKED: ATOM 30 H UNK 0 -0.047 26.638 20.420 +0.19 -0.21 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -2.849 26.698 17.977 -0.51 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -2.234 25.292 17.912 -0.47 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -2.037 27.673 17.109 -0.32 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -7.706 27.288 23.278 -0.10 +0.42 -0.359 OA DOCKED: ATOM 35 H UNK 0 -6.884 27.107 22.799 +0.13 -0.25 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -9.516 27.050 25.166 -0.22 -0.28 +0.236 C DOCKED: ATOM 37 O UNK 0 -9.882 25.879 25.236 -0.70 +0.29 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -12.601 30.995 22.345 -0.34 -0.03 +0.024 C DOCKED: ATOM 39 C UNK 0 -12.986 30.568 20.920 -0.35 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -11.936 32.381 22.322 -0.38 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -11.949 27.919 26.053 -0.11 +0.44 -0.357 OA DOCKED: ATOM 42 H UNK 0 -11.527 27.072 26.259 +0.16 -0.26 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -13.432 29.794 24.726 -0.19 +0.50 -0.357 OA DOCKED: ATOM 44 H UNK 0 -13.666 29.193 25.454 +0.06 -0.30 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 243 of 250 Run: 243 Seed: 2100509817 1445606316 [ Run 243 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -16.702 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -6.071 27.928 20.612 quatxyzw 0.846868 -0.201711 0.490519 -0.038977 center -0.031 -0.021 0.194 ntor 11 -119.8955 -167.5277 -35.5143 -13.1444 -131.2312 179.7936 150.7951 -7.3827 -174.5089 177.4243 147.4185 State: -6.071 27.928 20.612 0.848 -0.202 0.491 -175.532 -119.90 -167.53 -35.51 -13.14 -131.23 179.79 150.80 -7.38 -174.51 177.42 147.42 DOCKED: MODEL 243 DOCKED: USER Run = 243 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.51 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 107.29 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.79 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.55 kcal/mol DOCKED: USER Electrostatic Energy = -0.24 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.91 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.91 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -6.070997 27.927801 20.612126 DOCKED: USER NEWDPF quaternion0 0.846868 -0.201711 0.490519 -0.038977 DOCKED: USER NEWDPF axisangle0 0.847512 -0.201864 0.490892 -175.532449 DOCKED: USER NEWDPF quat0 0.847512 -0.201864 0.490892 -175.532449 DOCKED: USER NEWDPF dihe0 -119.90 -167.53 -35.51 -13.14 -131.23 179.79 150.80 -7.38 -174.51 177.42 147.42 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.355 27.779 21.593 -0.32 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.284 26.598 23.906 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.471 27.418 23.089 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.735 26.015 25.059 -0.38 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -7.156 26.972 22.397 -0.27 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -5.021 28.001 21.937 -0.30 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.625 26.385 23.546 -0.31 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.130 27.631 23.449 -0.28 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.400 26.237 25.401 -0.35 -0.19 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.599 27.044 24.598 -0.28 -0.20 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.591 26.710 22.064 -0.42 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.915 28.388 20.398 -0.38 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.333 28.141 19.159 -0.44 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.866 28.724 18.009 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -5.134 27.257 19.016 -0.50 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.990 29.562 18.085 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.581 29.813 19.346 -0.40 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.539 30.157 16.938 -0.46 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -8.032 29.218 20.492 -0.13 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.705 30.652 19.422 -0.35 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.239 31.235 18.272 -0.41 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.657 30.988 17.032 -0.42 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.560 29.423 21.739 -0.09 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.482 29.138 21.815 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.390 30.975 20.675 -0.20 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -11.161 30.196 21.231 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.331 32.051 18.346 -0.31 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.468 32.487 17.489 +0.21 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -10.184 31.564 15.913 -0.22 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.817 32.253 16.170 +0.28 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.947 29.924 15.579 -0.56 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -8.130 28.473 15.108 -0.44 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -6.462 30.318 15.517 -0.30 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.284 28.803 21.107 -0.16 +0.43 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.426 28.420 20.869 +0.13 -0.26 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.206 28.460 22.675 -0.09 -0.32 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.503 28.009 21.773 -0.42 +0.35 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.557 25.140 25.958 -0.51 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -6.112 23.911 25.222 -0.44 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -6.700 25.914 26.635 -0.36 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.296 27.252 24.949 -0.09 +0.87 -0.357 OA DOCKED: ATOM 42 H UNK 0 -1.167 27.185 25.907 -0.33 -0.72 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.873 25.669 26.525 -0.30 +0.73 -0.357 OA DOCKED: ATOM 44 H UNK 0 -1.916 25.837 26.535 -0.19 -0.60 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 244 of 250 Run: 244 Seed: 899377846 878511557 [ Run 244 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -17.190 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -5.876 27.847 20.890 quatxyzw -0.835189 0.160552 -0.525329 -0.026696 center -0.031 -0.021 0.194 ntor 11 -114.6445 -156.5631 -22.2471 -33.6866 -126.2049 -177.9743 172.0303 -7.7606 2.7383 15.7966 153.2179 State: -5.876 27.847 20.890 -0.835 0.161 -0.526 -176.940 -114.64 -156.56 -22.25 -33.69 -126.20 -177.97 172.03 -7.76 2.74 15.80 153.22 DOCKED: MODEL 244 DOCKED: USER Run = 244 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -9.52 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 104.78 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -12.80 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -12.63 kcal/mol DOCKED: USER Electrostatic Energy = -0.17 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -4.39 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -4.39 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -5.875885 27.847119 20.889666 DOCKED: USER NEWDPF quaternion0 -0.835189 0.160552 -0.525329 -0.026696 DOCKED: USER NEWDPF axisangle0 -0.835486 0.160610 -0.525516 -176.940465 DOCKED: USER NEWDPF quat0 -0.835486 0.160610 -0.525516 -176.940465 DOCKED: USER NEWDPF dihe0 -114.64 -156.56 -22.25 -33.69 -126.20 -177.97 172.03 -7.76 2.74 15.80 153.22 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -6.224 27.602 21.830 -0.30 -0.02 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.216 26.429 24.175 -0.33 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -4.450 27.396 23.482 -0.31 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.699 25.852 25.345 -0.40 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.979 26.651 22.511 -0.24 +0.02 -0.020 A DOCKED: ATOM 6 C UNK 0 -4.969 27.973 22.312 -0.29 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -6.479 26.067 23.676 -0.33 +0.00 -0.004 A DOCKED: ATOM 8 C UNK 0 -3.188 27.757 23.981 -0.33 -0.10 +0.068 A DOCKED: ATOM 9 C UNK 0 -3.443 26.222 25.826 -0.38 -0.20 +0.108 A DOCKED: ATOM 10 C UNK 0 -2.688 27.173 25.145 -0.37 -0.22 +0.114 A DOCKED: ATOM 11 C UNK 0 -8.329 26.227 22.028 -0.38 -0.03 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -6.751 28.207 20.618 -0.36 -0.02 +0.020 A DOCKED: ATOM 13 C UNK 0 -6.095 28.012 19.406 -0.43 +0.02 -0.020 A DOCKED: ATOM 14 C UNK 0 -6.597 28.591 18.240 -0.47 +0.00 -0.004 A DOCKED: ATOM 15 C UNK 0 -4.849 27.189 19.311 -0.49 -0.03 +0.031 C DOCKED: ATOM 16 C UNK 0 -7.763 29.373 18.272 -0.48 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -8.429 29.571 19.505 -0.42 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -8.281 29.963 17.108 -0.49 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -7.911 28.981 20.668 -0.27 -0.10 +0.089 A DOCKED: ATOM 20 C UNK 0 -9.596 30.353 19.536 -0.41 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -10.098 30.932 18.370 -0.37 -0.13 +0.114 A DOCKED: ATOM 22 C UNK 0 -9.442 30.737 17.158 -0.38 -0.12 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -8.511 29.136 21.889 -0.16 +0.42 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.391 28.734 21.936 +0.10 -0.25 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -10.359 30.619 20.757 -0.26 -0.27 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.962 29.740 21.368 -0.25 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -11.230 31.693 18.401 -0.30 +0.41 -0.357 OA DOCKED: ATOM 28 H UNK 0 -11.461 31.968 17.498 +0.17 -0.25 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -9.938 31.308 16.023 -0.25 +0.41 -0.357 OA DOCKED: ATOM 30 H UNK 0 -10.806 31.700 16.210 +0.18 -0.25 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -7.610 29.785 15.779 -0.55 -0.03 +0.024 C DOCKED: ATOM 32 C UNK 0 -7.062 31.108 15.223 -0.52 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -8.533 29.118 14.747 -0.61 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -4.274 28.913 21.598 -0.11 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -3.380 28.628 21.359 +0.14 -0.27 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -2.318 28.745 23.342 +0.01 -0.35 +0.236 C DOCKED: ATOM 37 O UNK 0 -1.511 28.451 22.463 -0.27 +0.39 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -5.474 24.824 26.116 -0.50 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -6.141 25.417 27.366 +0.06 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -4.609 23.613 26.501 -0.51 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -1.462 27.526 25.631 +0.06 +0.92 -0.357 OA DOCKED: ATOM 42 H UNK 0 -1.289 27.124 26.495 -0.39 -0.72 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -2.947 25.658 26.965 -0.33 +0.71 -0.357 OA DOCKED: ATOM 44 H UNK 0 -2.024 25.943 27.074 -0.11 -0.56 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 245 of 250 Run: 245 Seed: 1912073923 908918889 [ Run 245 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations. Final-Value: -15.653 FINAL GENETIC ALGORITHM DOCKED STATE _______________________________________________ Detailed state: trans -8.753 29.786 25.536 quatxyzw 0.412901 -0.108136 -0.338780 -0.838479 center -0.031 -0.021 0.194 ntor 11 59.8953 -175.4267 -44.9884 -140.1227 -106.7796 -152.3996 169.5370 7.7447 2.0514 7.0219 -152.0581 State: -8.753 29.786 25.536 0.758 -0.198 -0.622 -66.040 59.90 -175.43 -44.99 -140.12 -106.78 -152.40 169.54 7.74 2.05 7.02 -152.06 DOCKED: MODEL 245 DOCKED: USER Run = 245 DOCKED: USER DPF = C:/Users/HP/Desktop/Docking/3fu8.dpf DOCKED: USER DOCKED: USER Estimated Free Energy of Binding = -8.59 kcal/mol [=(1)+(2)+(3)-(4)] DOCKED: USER Estimated Inhibition Constant, Ki = 501.54 nM (nanomolar) [Temperature = 298.15 K] DOCKED: USER DOCKED: USER (1) Final Intermolecular Energy = -11.88 kcal/mol DOCKED: USER vdW + Hbond + desolv Energy = -11.71 kcal/mol DOCKED: USER Electrostatic Energy = -0.17 kcal/mol DOCKED: USER (2) Final Total Internal Energy = -3.78 kcal/mol DOCKED: USER (3) Torsional Free Energy = +3.28 kcal/mol DOCKED: USER (4) Unbound System's Energy [=(2)] = -3.78 kcal/mol DOCKED: USER DOCKED: USER DOCKED: USER NEWDPF move gossypol.pdbqt DOCKED: USER NEWDPF about -0.031200 -0.020900 0.193800 DOCKED: USER NEWDPF tran0 -8.752570 29.786295 25.535593 DOCKED: USER NEWDPF quaternion0 0.412901 -0.108136 -0.338780 -0.838479 DOCKED: USER NEWDPF axisangle0 0.757709 -0.198439 -0.621691 -66.040279 DOCKED: USER NEWDPF quat0 0.757709 -0.198439 -0.621691 -66.040279 DOCKED: USER NEWDPF dihe0 59.90 -175.43 -44.99 -140.12 -106.78 -152.40 169.54 7.74 2.05 7.02 -152.06 DOCKED: USER keepresnum = 1 DOCKED: USER DOCKED: REMARK 11 active torsions: DOCKED: REMARK status: ('A' for Active; 'I' for Inactive) DOCKED: REMARK 1 A between atoms: O_1 and C_23 DOCKED: REMARK 2 A between atoms: O_2 and C_24 DOCKED: REMARK 3 A between atoms: O_3 and C_31 DOCKED: REMARK 4 A between atoms: O_4 and C_32 DOCKED: REMARK 5 A between atoms: O_5 and C_33 DOCKED: REMARK 6 A between atoms: O_6 and C_34 DOCKED: REMARK 7 A between atoms: C_9 and C_10 DOCKED: REMARK 8 A between atoms: C_15 and C_19 DOCKED: REMARK 9 A between atoms: C_16 and C_21 DOCKED: REMARK 10 A between atoms: C_29 and C_59 DOCKED: REMARK 11 A between atoms: C_30 and C_61 DOCKED: USER x y z vdW Elec q Type DOCKED: USER _______ _______ _______ _____ _____ ______ ____ DOCKED: ROOT DOCKED: ATOM 1 C UNK 0 -7.815 29.774 25.106 -0.26 -0.03 +0.020 A DOCKED: ATOM 2 C UNK 0 -5.553 28.107 25.109 -0.32 +0.00 -0.000 A DOCKED: ATOM 3 C UNK 0 -6.846 27.545 24.989 -0.26 -0.04 +0.027 A DOCKED: ATOM 4 C UNK 0 -4.433 27.261 25.109 -0.35 -0.00 +0.002 A DOCKED: ATOM 5 C UNK 0 -6.542 30.328 25.223 -0.37 +0.03 -0.020 A DOCKED: ATOM 6 C UNK 0 -7.966 28.392 24.989 -0.19 -0.11 +0.089 A DOCKED: ATOM 7 C UNK 0 -5.419 29.501 25.225 -0.38 +0.01 -0.004 A DOCKED: ATOM 8 C UNK 0 -6.980 26.152 24.874 -0.30 -0.09 +0.068 A DOCKED: ATOM 9 C UNK 0 -4.586 25.879 24.993 -0.31 -0.17 +0.108 A DOCKED: ATOM 10 C UNK 0 -5.857 25.325 24.875 -0.34 -0.16 +0.114 A DOCKED: ATOM 11 C UNK 0 -6.337 31.804 25.350 -0.49 -0.04 +0.031 C DOCKED: ENDROOT DOCKED: BRANCH 1 12 DOCKED: ATOM 12 C UNK 0 -8.981 30.641 25.103 -0.24 -0.03 +0.020 A DOCKED: ATOM 13 C UNK 0 -9.261 31.425 26.218 -0.34 +0.03 -0.020 A DOCKED: ATOM 14 C UNK 0 -10.380 32.259 26.221 -0.38 +0.01 -0.004 A DOCKED: ATOM 15 C UNK 0 -8.390 31.402 27.434 -0.29 -0.04 +0.031 C DOCKED: ATOM 16 C UNK 0 -11.232 32.320 25.106 -0.32 +0.00 -0.000 A DOCKED: ATOM 17 C UNK 0 -10.945 31.522 23.973 -0.24 -0.03 +0.027 A DOCKED: ATOM 18 C UNK 0 -12.362 33.153 25.092 -0.36 -0.00 +0.002 A DOCKED: ATOM 19 C UNK 0 -9.816 30.689 23.987 -0.16 -0.11 +0.089 A DOCKED: ATOM 20 C UNK 0 -11.797 31.583 22.858 -0.26 -0.08 +0.068 A DOCKED: ATOM 21 C UNK 0 -12.916 32.417 22.860 -0.25 -0.14 +0.114 A DOCKED: ATOM 22 C UNK 0 -13.198 33.202 23.975 -0.28 -0.15 +0.108 A DOCKED: BRANCH 19 23 DOCKED: ATOM 23 O UNK 0 -9.487 29.895 22.921 -0.11 +0.43 -0.359 OA DOCKED: ATOM 24 H UNK 0 -9.458 28.952 23.141 +0.11 -0.26 +0.218 HD DOCKED: ENDBRANCH 19 23 DOCKED: BRANCH 20 25 DOCKED: ATOM 25 C UNK 0 -11.591 30.801 21.638 -0.27 -0.28 +0.236 C DOCKED: ATOM 26 O UNK 0 -10.861 31.176 20.724 -0.28 +0.33 -0.283 OA DOCKED: ENDBRANCH 20 25 DOCKED: BRANCH 21 27 DOCKED: ATOM 27 O UNK 0 -13.745 32.475 21.777 -0.06 +0.43 -0.357 OA DOCKED: ATOM 28 H UNK 0 -14.603 32.844 22.046 +0.17 -0.26 +0.218 HD DOCKED: ENDBRANCH 21 27 DOCKED: BRANCH 22 29 DOCKED: ATOM 29 O UNK 0 -14.294 34.013 23.970 +0.08 +0.54 -0.357 OA DOCKED: ATOM 30 H UNK 0 -14.012 34.941 24.002 -0.15 -0.37 +0.218 HD DOCKED: ENDBRANCH 22 29 DOCKED: BRANCH 18 31 DOCKED: ATOM 31 C UNK 0 -12.709 34.015 26.270 -0.54 -0.04 +0.024 C DOCKED: ATOM 32 C UNK 0 -14.045 33.610 26.912 -0.40 -0.01 +0.005 C DOCKED: ATOM 33 C UNK 0 -12.725 35.510 25.911 -0.68 -0.01 +0.005 C DOCKED: ENDBRANCH 18 31 DOCKED: ENDBRANCH 1 12 DOCKED: BRANCH 6 34 DOCKED: ATOM 34 O UNK 0 -9.241 27.907 24.877 -0.07 +0.44 -0.359 OA DOCKED: ATOM 35 H UNK 0 -9.552 27.461 25.679 +0.14 -0.27 +0.218 HD DOCKED: ENDBRANCH 6 34 DOCKED: BRANCH 8 36 DOCKED: ATOM 36 C UNK 0 -8.270 25.471 24.744 -0.04 -0.25 +0.236 C DOCKED: ATOM 37 O UNK 0 -9.134 25.514 25.617 -0.58 +0.31 -0.283 OA DOCKED: ENDBRANCH 8 36 DOCKED: BRANCH 4 38 DOCKED: ATOM 38 C UNK 0 -3.042 27.809 25.231 -0.50 -0.04 +0.024 C DOCKED: ATOM 39 C UNK 0 -2.241 27.656 23.928 -0.43 -0.01 +0.005 C DOCKED: ATOM 40 C UNK 0 -2.271 27.181 26.403 -0.31 -0.01 +0.005 C DOCKED: ENDBRANCH 4 38 DOCKED: BRANCH 10 41 DOCKED: ATOM 41 O UNK 0 -5.988 23.971 24.761 -0.31 +0.53 -0.357 OA DOCKED: ATOM 42 H UNK 0 -5.131 23.537 24.632 -0.36 -0.40 +0.218 HD DOCKED: ENDBRANCH 10 41 DOCKED: BRANCH 9 43 DOCKED: ATOM 43 O UNK 0 -3.492 25.063 24.992 -0.16 +0.62 -0.357 OA DOCKED: ATOM 44 H UNK 0 -3.782 24.159 24.780 -0.25 -0.41 +0.218 HD DOCKED: ENDBRANCH 9 43 DOCKED: TORSDOF 11 DOCKED: TER DOCKED: ENDMDL ________________________________________________________________________________ BEGINNING GENETIC ALGORITHM DOCKING 246 of 250 Run: 246 Seed: 1729593638 563803574 [ Run 246 of 250 GA/GALS ] Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with a maximum of 2500000 energy evaluations.