UUUUUUU CCCCCCCC SSSSSSS/ FFFFFFFFF UU/ UU/ CC/ CC/ SS/ FF/ FF/ UU/ CCCCCCCC/ SS/ FF/ FF/ UU/ UUUU/ CC/ CC\ SS/ FF/ FF/ UU/ UU/ CC/ CC\ SS/ FF/ FF/ UUUUUUU/ CC/ CC\ SSSSSS/ FFFFFFFFF/ University of California at San Francisco, DOCK 4.0.1 __________________Job_Information_________________ launch_time Fri Jul 29 03:17:55 2011 host_name opt-login memory_limit 1073741824 working_directory /dock6/tutorials/ligand_sampling_demo/3_grid user_name scott ________________General_Parameters________________ compute_grids yes grid_spacing 0.3 output_molecule no ________________Scoring_Parameters________________ contact_score no energy_score yes energy_cutoff_distance 9999 atom_model a attractive_exponent 6 repulsive_exponent 12 distance_dielectric yes dielectric_factor 4 bump_filter yes bump_overlap 0.75 ____________________File_Input____________________ receptor_file ../1_struct/rec_charged.mol2 box_file rec_box.pdb vdw_definition_file ../../../parameters/vdw_AMBER_parm99.defn ____________________File_Output___________________ score_grid_prefix grid Reading in coordinates of receptor. CHARGED RESIDUE LYS4 : 1.000 CHARGED RESIDUE LYS10 : 1.000 CHARGED RESIDUE GLU13 : -1.000 CHARGED RESIDUE GLU14 : -1.000 CHARGED RESIDUE GLU20 : -1.000 CHARGED RESIDUE LYS22 : 1.000 CHARGED RESIDUE ASP25 : -1.000 CHARGED RESIDUE LYS26 : 1.000 CHARGED RESIDUE LYS29 : 1.000 CHARGED RESIDUE ASP30 : -1.000 CHARGED RESIDUE GLU34 : -1.000 CHARGED RESIDUE LYS37 : 1.000 CHARGED RESIDUE ASP42 : -1.000 CHARGED RESIDUE GLU44 : -1.000 CHARGED RESIDUE LYS45 : 1.000 CHARGED RESIDUE ASP51 : -1.000 CHARGED RESIDUE LYS59 : 1.000 CHARGED RESIDUE ASP67 : -1.000 CHARGED RESIDUE LYS69 : 1.000 CHARGED RESIDUE LYS77 : 1.000 CHARGED RESIDUE ARG79 : 1.000 CHARGED RESIDUE ASP82 : -1.000 CHARGED RESIDUE LYS84 : 1.000 CHARGED RESIDUE ASP89 : -1.000 CHARGED RESIDUE ASP90 : -1.000 CHARGED RESIDUE LYS96 : 1.000 CHARGED RESIDUE LYS98 : 1.000 CHARGED RESIDUE ASP101 : -1.000 CHARGED RESIDUE LYS112 : 1.000 CHARGED RESIDUE GLU115 : -1.000 CHARGED RESIDUE ARG116 : 1.000 CHARGED RESIDUE GLU120 : -1.000 CHARGED RESIDUE LYS123 : 1.000 CHARGED RESIDUE GLU124 : -1.000 CHARGED RESIDUE LYS127 : 1.000 CHARGED RESIDUE ARG128 : 1.000 CHARGED RESIDUE ASP131 : -1.000 CHARGED RESIDUE LYS133 : 1.000 CHARGED RESIDUE GLU134 : -1.000 CHARGED RESIDUE GLU144 : -1.000 CHARGED RESIDUE ASP146 : -1.000 CHARGED RESIDUE ARG149 : 1.000 CHARGED RESIDUE ARG150 : 1.000 CHARGED RESIDUE ARG151 : 1.000 CHARGED RESIDUE ASP157 : -1.000 CHARGED RESIDUE LYS160 : 1.000 CHARGED RESIDUE GLU166 : -1.000 CHARGED RESIDUE LYS167 : 1.000 CHARGED RESIDUE LYS175 : 1.000 CHARGED RESIDUE ASP178 : -1.000 CHARGED RESIDUE ASP184 : -1.000 CHARGED RESIDUE HIS193 : 1.000 CHARGED RESIDUE GLU195 : -1.000 CHARGED RESIDUE LYS197 : 1.000 CHARGED RESIDUE HIS198 : 1.000 CHARGED RESIDUE ASP206 : -1.000 CHARGED RESIDUE ARG214 : 1.000 CHARGED RESIDUE GLU217 : -1.000 CHARGED RESIDUE LYS222 : 1.000 CHARGED RESIDUE ASP225 : -1.000 CHARGED RESIDUE ASP235 : -1.000 CHARGED RESIDUE GLU239 : -1.000 CHARGED RESIDUE LYS242 : 1.000 CHARGED RESIDUE ASP257 : -1.000 CHARGED RESIDUE HIS259 : 1.000 CHARGED RESIDUE LYS262 : 1.000 CHARGED RESIDUE GLU265 : -1.000 CHARGED RESIDUE LYS273 : 1.000 CHARGED RESIDUE ASP274 : -1.000 CHARGED RESIDUE GLU276 : -1.000 CHARGED RESIDUE LYS279 : 1.000 CHARGED RESIDUE GLU282 : -1.000 CHARGED RESIDUE ASP285 : -1.000 CHARGED RESIDUE ARG291 : 1.000 CHARGED RESIDUE ASP292 : -1.000 CHARGED RESIDUE LYS295 : 1.000 CHARGED RESIDUE GLU296 : -1.000 CHARGED RESIDUE GLU297 : -1.000 CHARGED RESIDUE GLU299 : -1.000 CHARGED RESIDUE LYS300 : 1.000 CHARGED RESIDUE LYS301 : 1.000 CHARGED RESIDUE GLY306 : -1.000 Total charge on 1ABE.pdb : -2.000 Reading in grid box information. Box center of mass : 11.910 59.189 55.414 Box dimensions : 31.116 26.557 29.958 Number of grid points per side [x y z] : 105 90 101 Total number of grid points : 954450 Generating scoring grids. Percent of protein atoms processed : 0 Percent of protein atoms processed : 10 Percent of protein atoms processed : 20 Percent of protein atoms processed : 30 Percent of protein atoms processed : 40 Percent of protein atoms processed : 50 Percent of protein atoms processed : 60 Percent of protein atoms processed : 70 Percent of protein atoms processed : 80 Percent of protein atoms processed : 90 Percent of protein atoms processed : 100 Writing general grid info to grid.bmp Writing bump grid to grid.bmp Writing energy grids to grid.nrg Writing attractive VDW energy grid Writing repulsive VDW energy grid Writing electrostatic energy grid Finished calculation.