{ s_m_m2io_version ::: 2.0.0 } f_m_ct { s_m_title s_m_entry_name i_m_stars s_m_entry_id s_m_job_name r_mmod_Potential_Energy-OPLS-2005 r_mmod_Stretch_Energy-OPLS-2005 r_mmod_Bend_Energy-OPLS-2005 r_mmod_Torsional_Energy-OPLS-2005 r_mmod_Improper_Torsional_Energy-OPLS-2005 r_mmod_Van_der_Waal_Energy-OPLS-2005 r_mmod_Electrostatic_Energy-OPLS-2005 s_pdb_PDB_TITLE s_pdb_PDB_ID r_pdb_PDB_CRYST1_a r_pdb_PDB_CRYST1_b r_pdb_PDB_CRYST1_c r_pdb_PDB_CRYST1_alpha r_pdb_PDB_CRYST1_beta r_pdb_PDB_CRYST1_gamma s_pdb_PDB_CRYST1_Space_Group i_pdb_PDB_CRYST1_z s_pdb_PDB_CLASSIFICATION s_pdb_PDB_DEPOSITION_DATE s_pdb_PDB_format_version r_pdb_PDB_R r_pdb_PDB_Rfree r_pdb_PDB_RESOLUTION s_pdb_PDB_EXPDTA r_pdb_PDB_EXPDTA_TEMPERATURE r_pdb_PDB_EXPDTA_PH s_pdb_PDB_REMARK_350_Biomolecule_1_Chains s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1 s_pdb_PDB_REMARK_350_Biomolecule_2_Chains s_pdb_PDB_REMARK_350_Biomolecule_2_Transformation_1 s_ppw_entry_id_backup b_ppw_prepared b_ppw_assigned_bond_orders b_ppw_added_hydrogens b_ppw_treated_metals b_ppw_created_disulfur b_ppw_deleted_far_waters s_m_Source_Path s_m_Source_File i_m_Source_File_Index s_st_Chirality_1 b_psp_distorted_structure i_psp_model_num r_psp_Prime_Coulomb r_psp_Prime_Covalent r_psp_Prime_vdW r_psp_Prime_Solv_GB r_psp_Prime_Lipo r_psp_Prime_Energy r_psp_Prime_Hbond r_psp_Prime_Packing r_psp_Prime_SelfCont r_i_target_temperature b_ppw_ran_impref b_ppw_ran_protassign i_m_source_file_index i_lp_mmshare_version r_epik_Ionization_Penalty r_epik_Ionization_Penalty_Charging r_epik_Ionization_Penalty_Neutral r_epik_State_Penalty i_epik_Tot_Q s_st_Chirality_2 s_st_Chirality_3 b_mmod_Minimization_Converged-OPLS-2005 r_mmod_RMS_Derivative-OPLS-2005 i_mmod_Times_Found-OPLS-2005 r_mmod_Relative_Potential_Energy-OPLS-2005 b_mmod_Chiralities_Consistent-OPLS-2005 i_mmod_Conformation-OPLS-2005 i_mmod_Serial_Number-OPLS-2005 r_mmod_Solvation_Energy-OPLS-2005 ::: LYS3 Structure 0 316 ILE3 -384.701110839844 3.21672987937927 47.5902709960938 105.539138793945 0.0302495043724775 241.22998046875 -343.904479980469 "CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN COMPEX WITH HKI-272" 2JIV 56.087 98.989 73.326 90 109.94 90 "P 1 21 1" 4 TRANSFERASE 02-JUL-07 3.30 0.250999987125397 0.284000009298325 3.5 "X-RAY DIFFRACTION" 100 7.5 A "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" B "1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000" 287 1 1 1 1 1 1 /home/shehovtsov/ownCloud/SchResults/ChemNext/OPLSCrack.prj 2jiv.pdb 1 4_S_3_5_2_22 0 0 -15228.2951610052 8844.27158380025 50916082887.1437 -4025.5362735107 -3537.76289714321 50916068618.8497 -130.726704687813 -13.8491664174113 -176.395432431619 298 1 1 1 32018 0.1225 0.1222 0.0002 0.1115 0 7_S_6_8_10_24 12_S_11_13_15_29 1 0.00200419803149998 1 0 1 1 1 -438.402984619141 m_depend[24] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 30 s_m_job_name 2 20 r_mmod_Potential_Energy-OPLS-2005 3 20 r_mmod_Stretch_Energy-OPLS-2005 4 20 r_mmod_Bend_Energy-OPLS-2005 5 20 r_mmod_Torsional_Energy-OPLS-2005 6 20 r_mmod_Improper_Torsional_Energy-OPLS-2005 7 20 r_mmod_Van_der_Waal_Energy-OPLS-2005 8 20 r_mmod_Electrostatic_Energy-OPLS-2005 9 10 s_st_Chirality_1 10 10 r_epik_Ionization_Penalty 11 10 r_epik_Ionization_Penalty_Charging 12 10 r_epik_Ionization_Penalty_Neutral 13 10 r_epik_State_Penalty 14 10 i_epik_Tot_Q 15 10 s_st_Chirality_2 16 10 s_st_Chirality_3 17 20 b_mmod_Minimization_Converged-OPLS-2005 18 20 r_mmod_RMS_Derivative-OPLS-2005 19 20 i_mmod_Times_Found-OPLS-2005 20 20 r_mmod_Relative_Potential_Energy-OPLS-2005 21 20 b_mmod_Chiralities_Consistent-OPLS-2005 22 20 i_mmod_Conformation-OPLS-2005 23 10 i_mmod_Serial_Number-OPLS-2005 24 20 r_mmod_Solvation_Energy-OPLS-2005 ::: } m_atom[69] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge i_m_representation i_m_visibility s_m_color_rgb s_m_atom_name i_m_secondary_structure s_m_label_format i_m_label_color s_m_label_user_text r_m_pdb_occupancy r_m_pdb_tfactor r_psp_Prime_Coulomb r_psp_Prime_Covalent r_psp_Prime_Energy r_psp_Prime_Hbond r_psp_Prime_Lipo r_psp_Prime_Packing r_psp_Prime_SelfCont r_psp_Prime_Solv_GB r_psp_Prime_Solv_SA r_psp_Prime_vdW r_psp_atom_born_radius r_psp_atom_partial_charge r_psp_atom_sgb_radius r_psp_atom_vdw_radius r_psp_ffld_partial_charge r_psp_solvent_exposed_surface_area i_i_constraint i_i_internal_atom_index i_m_Hcount i_pa_atomindex i_pdb_PDB_serial i_pdb_seqres_chain i_pdb_seqres_index i_zob_match_atom_index i_zob_match_atom_type r_epik_H2O_pKa r_epik_H2O_pKa_uncertainty ::: 1 15 14.990554 -6.772408 3.076800 702 K A 75 -0.50000 -0.50000 "LYS " " O " " " 8 0 3 1 FF5757 "" 0 "" 75 "" 1 38.22 -52.863 0.002 -4.166 -0.053 0 0 0 43.242 0 5.505 4.286 -0.5 1.678 1.48 -0.5 2.293 0 6 0 6 18 1 3 1 -1 <> <> 2 32 17.252295 -5.273120 3.576736 702 K A 38 -0.30000 -0.30000 "LYS " " N " " " 7 1 3 1 2F2FFF "" 0 "" 38 "" 1 39.05 -44.236 0.556 -8.041 -0.03 0 0 0 35.782 0 -0.114 4.721 -0.5 1.92 1.625 -0.5 0 0 8 3 8 15 1 3 2 44 <> <> 3 3 16.468061 -5.032000 2.351712 702 K A 10 0.25000 0.25000 "LYS " " CA " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.59 11.935 0.574 3.991 0 -1.399 0 0 -6.836 0 -0.283 4.771 0.14 1.975 1.75 0.14 0 0 9 1 9 16 1 3 3 -1 <> <> 4 2 15.106278 -5.729636 2.433057 702 K A 10 0.50000 0.50000 "LYS " " C " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.18 40.757 0.733 3.047 0 0 0 0 -46.947 0 8.503 5.367 0.5 2.112 1.875 0.5 0 0 10 0 10 17 1 3 4 -1 <> <> 5 25 14.093802 -5.132405 1.779119 703 K A 38 -0.50000 -0.50000 "LYS " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 5 -1 <> <> 6 3 12.691092 -5.556884 1.686621 703 K A 10 0.14000 0.14000 "LYS " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> 7 2 11.838035 -5.066554 2.867123 703 K A 10 0.50000 0.50000 "LYS " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> 8 15 12.356370 -4.855328 3.963740 703 K A 75 -0.50000 -0.50000 "LYS " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 9 25 10.529949 -4.890188 2.610446 704 K A 38 -0.50000 -0.50000 "LYS " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 9 -1 <> <> 10 3 9.475121 -4.435355 3.520735 704 K A 10 0.04000 0.04000 "LYS " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> 11 2 9.393844 -2.904178 3.567672 704 K A 10 0.70000 0.70000 "LYS " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> 12 15 8.706856 -2.346088 2.683930 704 K A 75 -0.80000 -0.80000 "LYS " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> 13 18 10.030686 -2.315400 4.468878 704 X A 75 -0.80000 -0.80000 "LYS " " OXT" " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 14 44 18.144641 -4.805768 3.503240 702 K A 21 0.00000 0.00000 "LYS " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 45 <> <> 15 44 16.749240 -4.913557 4.375329 702 K A 21 0.00000 0.00000 "LYS " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> 16 44 17.400988 -6.265442 3.692004 702 K A 21 0.00000 0.00000 "LYS " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> 17 41 16.297161 -3.959271 2.261460 702 K A 21 0.00000 0.00000 "LYS " " HA " " " 1 0 3 0 FFFFFF "" 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> 18 43 14.257990 -4.277618 1.266790 703 K A 21 0.00000 0.00000 "LYS " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> 19 41 12.295224 -5.033197 0.816483 703 K A 21 0.00000 0.00000 "LYS " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> 20 43 10.166444 -5.079505 1.687341 704 K A 21 0.00000 0.00000 "LYS " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> 21 41 8.544335 -4.749933 3.048741 704 K A 21 0.00000 0.00000 "LYS " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> 22 3 9.479205 -5.131189 4.878849 704 K A 2 0.00000 0.00000 "LYS " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 23 3 8.147191 -5.807200 5.217996 704 K A 2 0.00000 0.00000 "LYS " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 24 3 8.038360 -7.265173 4.754215 704 K A 2 0.00000 0.00000 "LYS " " CD " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 25 3 8.515608 -8.312277 5.769509 704 K A 2 0.00000 0.00000 "LYS " " CE " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 26 32 9.955689 -8.604918 5.661972 704 K A 43 0.00000 0.00000 "LYS " " NZ " " " 7 1 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 27 41 10.250063 -5.901735 4.890567 704 K A 21 0.00000 0.00000 "LYS " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 28 41 9.684506 -4.400671 5.661342 704 K A 21 0.00000 0.00000 "LYS " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 29 41 8.003722 -5.806862 6.298513 704 K A 21 0.00000 0.00000 "LYS " " HG2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 30 41 7.331277 -5.262014 4.743489 704 K A 21 0.00000 0.00000 "LYS " " HG3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 31 41 6.997078 -7.500055 4.533622 704 K A 21 0.00000 0.00000 "LYS " " HD2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 32 41 8.640363 -7.407401 3.856739 704 K A 21 0.00000 0.00000 "LYS " " HD3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 33 41 8.326284 -7.951529 6.780507 704 K A 21 0.00000 0.00000 "LYS " " HE2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 34 41 7.975893 -9.245811 5.610379 704 K A 21 0.00000 0.00000 "LYS " " HE3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 35 44 10.211407 -9.297376 6.351328 704 K A 21 0.00000 0.00000 "LYS " " HZ1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 36 44 10.159760 -8.958774 4.738262 704 K A 21 0.00000 0.00000 "LYS " " HZ2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 37 44 10.484435 -7.759486 5.822510 704 K A 21 0.00000 0.00000 "LYS " " HZ3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 38 3 12.517151 -7.038987 1.367573 703 K A 2 0.00000 0.00000 "LYS " " CB " " g1" 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 39 3 12.545661 -7.343732 -0.133291 703 K A 2 0.00000 0.00000 "LYS " " CG " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 40 3 13.940999 -7.646039 -0.693883 703 K A 2 0.00000 0.00000 "LYS " " CD " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 41 3 14.352411 -9.124155 -0.663438 703 K A 2 0.00000 0.00000 "LYS " " CE " " " 6 0 3 1 A0A0A0 "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 42 32 15.004050 -9.515191 0.598900 703 K A 43 0.00000 0.00000 "LYS " " NZ " " " 7 1 3 1 5757FF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 43 41 13.321876 -7.608217 1.832862 703 K A 21 0.00000 0.00000 "LYS " " HB2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 41 11.558151 -7.384222 1.753877 703 K A 21 0.00000 0.00000 "LYS " " HB3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 41 11.925585 -8.216190 -0.339258 703 K A 21 0.00000 0.00000 "LYS " " HG2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 41 12.161013 -6.486594 -0.685975 703 K A 21 0.00000 0.00000 "LYS " " HG3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 41 13.989918 -7.332566 -1.736687 703 K A 21 0.00000 0.00000 "LYS " " HD2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 41 14.690251 -7.104271 -0.116639 703 K A 21 0.00000 0.00000 "LYS " " HD3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 41 13.468861 -9.750379 -0.787059 703 K A 21 0.00000 0.00000 "LYS " " HE2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 41 15.054380 -9.323206 -1.473202 703 K A 21 0.00000 0.00000 "LYS " " HE3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 44 15.251523 -10.493691 0.561566 703 K A 21 0.00000 0.00000 "LYS " " HZ1" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 52 44 15.838544 -8.962241 0.732936 703 K A 21 0.00000 0.00000 "LYS " " HZ2" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 53 44 14.369394 -9.358063 1.368720 703 K A 21 0.00000 0.00000 "LYS " " HZ3" " " 1 0 3 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 54 3 17.243256 -5.497465 1.122448 702 K A 2 0.00000 0.00000 "LYS " " CB " " g1" 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 55 3 17.306733 -4.445236 0.011116 702 K A 2 0.00000 0.00000 "LYS " " CG " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 56 3 18.510879 -3.499299 0.099747 702 K A 2 0.00000 0.00000 "LYS " " CD " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 57 3 19.767328 -3.967574 -0.646625 702 K A 2 0.00000 0.00000 "LYS " " CE " " " 6 0 3 1 A0A0A0 "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 58 32 20.642412 -4.820569 0.176579 702 K A 43 0.00000 0.00000 "LYS " " NZ " " " 7 1 3 1 5757FF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 59 41 18.268112 -5.735544 1.407209 702 K A 21 0.00000 0.00000 "LYS " " HB2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 60 41 16.766766 -6.385139 0.706406 702 K A 21 0.00000 0.00000 "LYS " " HB3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 61 41 17.364631 -4.941971 -0.957390 702 K A 21 0.00000 0.00000 "LYS " " HG2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 62 41 16.412117 -3.823573 0.047123 702 K A 21 0.00000 0.00000 "LYS " " HG3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 63 41 18.243923 -2.530035 -0.321396 702 K A 21 0.00000 0.00000 "LYS " " HD2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 64 41 18.799390 -3.374374 1.143421 702 K A 21 0.00000 0.00000 "LYS " " HD3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 65 41 19.475417 -4.543625 -1.524721 702 K A 21 0.00000 0.00000 "LYS " " HE2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 66 41 20.349548 -3.100519 -0.958611 702 K A 21 0.00000 0.00000 "LYS " " HE3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 67 44 21.449297 -5.097147 -0.364293 702 K A 21 0.00000 0.00000 "LYS " " HZ1" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 68 44 20.944304 -4.306452 0.991836 702 K A 21 0.00000 0.00000 "LYS " " HZ2" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 69 44 20.134330 -5.643642 0.467275 702 K A 21 0.00000 0.00000 "LYS " " HZ3" " " 1 0 3 1 FFFFFF "" 0 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> ::: } m_bond[68] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 4 2 3 3 2 2 3 1 3 3 3 2 14 1 3 3 4 2 15 1 3 3 5 2 16 1 3 3 6 3 4 1 3 3 7 3 17 1 3 3 8 3 54 1 3 3 9 4 5 1 3 3 10 5 6 1 3 3 11 5 18 1 3 3 12 6 7 1 3 3 13 6 19 1 3 3 14 6 38 1 3 3 15 7 8 2 3 3 16 7 9 1 3 3 17 9 10 1 3 3 18 9 20 1 3 3 19 10 11 1 3 3 20 10 21 1 3 3 21 10 22 1 3 3 22 11 12 2 3 3 23 11 13 1 3 3 24 22 23 1 3 3 25 22 27 1 3 3 26 22 28 1 3 3 27 23 24 1 3 3 28 23 29 1 3 3 29 23 30 1 3 3 30 24 25 1 3 3 31 24 31 1 3 3 32 24 32 1 3 3 33 25 26 1 3 3 34 25 33 1 3 3 35 25 34 1 3 3 36 26 35 1 3 3 37 26 36 1 3 3 38 26 37 1 3 3 39 38 39 1 3 3 40 38 43 1 3 3 41 38 44 1 3 3 42 39 40 1 3 3 43 39 45 1 3 3 44 39 46 1 3 3 45 40 41 1 3 3 46 40 47 1 3 3 47 40 48 1 3 3 48 41 42 1 3 3 49 41 49 1 3 3 50 41 50 1 3 3 51 42 51 1 3 3 52 42 52 1 3 3 53 42 53 1 3 3 54 54 55 1 3 3 55 54 59 1 3 3 56 54 60 1 3 3 57 55 56 1 3 3 58 55 61 1 3 3 59 55 62 1 3 3 60 56 57 1 3 3 61 56 63 1 3 3 62 56 64 1 3 3 63 57 58 1 3 3 64 57 65 1 3 3 65 57 66 1 3 3 66 58 67 1 3 3 67 58 68 1 3 3 68 58 69 1 3 3 ::: } }