{ 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 ::: PHE3 Structure 0 285 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" 284 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[63] { # 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 F A 75 -0.50000 -0.50000 "PHE " " 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 F A 38 -0.30000 -0.30000 "PHE " " 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 F A 10 0.25000 0.25000 "PHE " " 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 F A 10 0.50000 0.50000 "PHE " " 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 F A 38 -0.50000 -0.50000 "PHE " " 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 F A 10 0.14000 0.14000 "PHE " " 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 F A 10 0.50000 0.50000 "PHE " " 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 F A 75 -0.50000 -0.50000 "PHE " " 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 F A 38 -0.50000 -0.50000 "PHE " " 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 F A 10 0.04000 0.04000 "PHE " " 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 F A 10 0.70000 0.70000 "PHE " " 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 F A 75 -0.80000 -0.80000 "PHE " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> 13 18 10.030686 -2.315400 4.468878 704 F A 75 -0.80000 -0.80000 "PHE " " OXT" " n2" 8 -1 3 1 FF5757 "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 14 3 17.243256 -5.497465 1.122448 702 F A 10 0.00000 0.00000 "PHE " " CB " " g1" 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 14 -1 <> <> 15 2 17.336997 -4.495472 -0.007153 702 F A 10 0.00000 0.00000 "PHE " " CG " " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 15 62 <> <> 16 2 18.409324 -3.586714 -0.049743 702 F A 10 0.00000 0.00000 "PHE " " CD1" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 16 63 <> <> 17 2 16.355192 -4.471225 -1.012504 702 F A 10 0.00000 0.00000 "PHE " " CD2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 17 67 <> <> 18 2 18.502813 -2.658476 -1.100923 702 F A 10 0.00000 0.00000 "PHE " " CE1" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 18 64 <> <> 19 2 16.448489 -3.542058 -2.063994 702 F A 10 0.00000 0.00000 "PHE " " CE2" " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 19 66 <> <> 20 2 17.522649 -2.635423 -2.107647 702 F A 10 0.00000 0.00000 "PHE " " CZ " " " 6 0 3 1 1EE11E "" 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 20 65 <> <> 21 3 12.517151 -7.038987 1.367573 703 F A 10 0.00000 0.00000 "PHE " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 21 -1 <> <> 22 2 12.537613 -7.396200 -0.102378 703 F A 10 0.00000 0.00000 "PHE " " CG " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 22 62 <> <> 23 2 13.755726 -7.715170 -0.728476 703 F A 10 0.00000 0.00000 "PHE " " CD1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 23 63 <> <> 24 2 11.342787 -7.409403 -0.842292 703 F A 10 0.00000 0.00000 "PHE " " CD2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 24 67 <> <> 25 2 13.777641 -8.053350 -2.092478 703 F A 10 0.00000 0.00000 "PHE " " CE1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 25 64 <> <> 26 2 11.364840 -7.747263 -2.207229 703 F A 10 0.00000 0.00000 "PHE " " CE2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 26 66 <> <> 27 2 12.582905 -8.068989 -2.832144 703 F A 10 0.00000 0.00000 "PHE " " CZ " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 27 65 <> <> 28 3 9.479205 -5.131189 4.878849 704 F A 10 0.00000 0.00000 "PHE " " CB " " g1" 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 28 -1 <> <> 29 2 8.186531 -5.816160 5.264314 704 F A 10 0.00000 0.00000 "PHE " " CG " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 29 62 <> <> 30 2 7.975944 -7.161864 4.914635 704 F A 10 0.00000 0.00000 "PHE " " CD1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 30 63 <> <> 31 2 7.196960 -5.110534 5.970076 704 F A 10 0.00000 0.00000 "PHE " " CD2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 31 67 <> <> 32 2 6.778743 -7.803118 5.276365 704 F A 10 0.00000 0.00000 "PHE " " CE1" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 32 64 <> <> 33 2 5.998840 -5.752056 6.331525 704 F A 10 0.00000 0.00000 "PHE " " CE2" " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 33 66 <> <> 34 2 5.789998 -7.098679 5.984105 704 F A 10 0.00000 0.00000 "PHE " " CZ " " " 6 0 3 1 1EE11E "" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 34 65 <> <> 35 44 18.144641 -4.805768 3.503240 702 F A 21 0.00000 0.00000 "PHE " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 35 45 <> <> 36 44 16.749240 -4.913557 4.375329 702 F A 21 0.00000 0.00000 "PHE " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 36 -1 <> <> 37 44 17.400988 -6.265442 3.692004 702 F A 21 0.00000 0.00000 "PHE " " H3 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 37 -1 <> <> 38 41 16.297161 -3.959271 2.261460 702 F A 21 0.00000 0.00000 "PHE " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 38 -1 <> <> 39 43 14.257990 -4.277618 1.266790 703 F A 21 0.00000 0.00000 "PHE " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 39 -1 <> <> 40 41 12.295224 -5.033197 0.816483 703 F A 21 0.00000 0.00000 "PHE " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 40 -1 <> <> 41 43 10.166444 -5.079505 1.687341 704 F A 21 0.00000 0.00000 "PHE " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 41 -1 <> <> 42 41 8.544335 -4.749933 3.048741 704 F A 21 0.00000 0.00000 "PHE " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 42 -1 <> <> 43 41 18.247472 -5.797122 1.422209 702 F A 21 0.00000 0.00000 "PHE " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 43 -1 <> <> 44 41 16.803463 -6.421910 0.748170 702 F A 21 0.00000 0.00000 "PHE " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 44 -1 <> <> 45 41 19.161214 -3.601993 0.725388 702 F A 21 0.00000 0.00000 "PHE " " HD1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 45 -1 <> <> 46 41 15.529183 -5.166123 -0.977497 702 F A 21 0.00000 0.00000 "PHE " " HD2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 46 -1 <> <> 47 41 19.328098 -1.962678 -1.135106 702 F A 21 0.00000 0.00000 "PHE " " HE1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 47 -1 <> <> 48 41 15.695293 -3.524827 -2.837814 702 F A 21 0.00000 0.00000 "PHE " " HE2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 48 -1 <> <> 49 41 17.594295 -1.921468 -2.914824 702 F A 21 0.00000 0.00000 "PHE " " HZ " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 49 -1 <> <> 50 41 13.284657 -7.611829 1.888040 703 F A 21 0.00000 0.00000 "PHE " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 50 -1 <> <> 51 41 11.588289 -7.396389 1.812072 703 F A 21 0.00000 0.00000 "PHE " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 51 -1 <> <> 52 41 14.674610 -7.700299 -0.161175 703 F A 21 0.00000 0.00000 "PHE " " HD1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 52 -1 <> <> 53 41 10.407812 -7.160097 -0.362637 703 F A 21 0.00000 0.00000 "PHE " " HD2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 53 -1 <> <> 54 41 14.712845 -8.301281 -2.572399 703 F A 21 0.00000 0.00000 "PHE " " HE1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 54 -1 <> <> 55 41 10.446439 -7.759626 -2.775373 703 F A 21 0.00000 0.00000 "PHE " " HE2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 55 -1 <> <> 56 41 12.600166 -8.328074 -3.880465 703 F A 21 0.00000 0.00000 "PHE " " HZ " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 56 -1 <> <> 57 41 10.293503 -5.855097 4.910077 704 F A 21 0.00000 0.00000 "PHE " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 57 -1 <> <> 58 41 9.749547 -4.411360 5.651417 704 F A 21 0.00000 0.00000 "PHE " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 58 -1 <> <> 59 41 8.734243 -7.702789 4.368025 704 F A 21 0.00000 0.00000 "PHE " " HD1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 59 -1 <> <> 60 41 7.356692 -4.075731 6.234781 704 F A 21 0.00000 0.00000 "PHE " " HD2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 60 -1 <> <> 61 41 6.618496 -8.837519 5.010401 704 F A 21 0.00000 0.00000 "PHE " " HE1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 61 -1 <> <> 62 41 5.239281 -5.210569 6.875825 704 F A 21 0.00000 0.00000 "PHE " " HE2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 62 -1 <> <> 63 41 4.869784 -7.591452 6.261197 704 F A 21 0.00000 0.00000 "PHE " " HZ " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 63 -1 <> <> ::: } m_bond[65] { # 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 35 1 3 3 4 2 36 1 3 3 5 2 37 1 3 3 6 3 4 1 3 3 7 3 14 1 3 3 8 3 38 1 3 3 9 4 5 1 3 3 10 5 6 1 3 3 11 5 39 1 3 3 12 6 7 1 3 3 13 6 21 1 3 3 14 6 40 1 3 3 15 7 8 2 3 3 16 7 9 1 3 3 17 9 10 1 3 3 18 9 41 1 3 3 19 10 11 1 3 3 20 10 28 1 3 3 21 10 42 1 3 3 22 11 12 2 3 3 23 11 13 1 3 3 24 14 15 1 3 3 25 14 43 1 3 3 26 14 44 1 3 3 27 15 16 2 3 3 28 15 17 1 3 3 29 16 18 1 3 3 30 16 45 1 3 3 31 17 19 2 3 3 32 17 46 1 3 3 33 18 20 2 3 3 34 18 47 1 3 3 35 19 20 1 3 3 36 19 48 1 3 3 37 20 49 1 3 3 38 21 22 1 3 3 39 21 50 1 3 3 40 21 51 1 3 3 41 22 23 2 3 3 42 22 24 1 3 3 43 23 25 1 3 3 44 23 52 1 3 3 45 24 26 2 3 3 46 24 53 1 3 3 47 25 27 2 3 3 48 25 54 1 3 3 49 26 27 1 3 3 50 26 55 1 3 3 51 27 56 1 3 3 52 28 29 1 3 3 53 28 57 1 3 3 54 28 58 1 3 3 55 29 30 2 3 3 56 29 31 1 3 3 57 30 32 1 3 3 58 30 59 1 3 3 59 31 33 2 3 3 60 31 60 1 3 3 61 32 34 2 3 3 62 32 61 1 3 3 63 33 34 1 3 3 64 33 62 1 3 3 65 34 63 1 3 3 ::: } }