{ 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 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 ::: Structure Structure 0 272 ligprep_2 25.4914207458496 "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" 254 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 m_depend[17] { # 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 10 s_st_Chirality_1 4 10 r_epik_Ionization_Penalty 5 10 r_epik_Ionization_Penalty_Charging 6 10 r_epik_Ionization_Penalty_Neutral 7 10 r_epik_State_Penalty 8 10 i_epik_Tot_Q 9 10 s_st_Chirality_2 10 10 s_st_Chirality_3 11 20 b_mmod_Minimization_Converged-OPLS-2005 12 20 r_mmod_RMS_Derivative-OPLS-2005 13 20 i_mmod_Times_Found-OPLS-2005 14 20 r_mmod_Relative_Potential_Energy-OPLS-2005 15 20 b_mmod_Chiralities_Consistent-OPLS-2005 16 20 i_mmod_Conformation-OPLS-2005 17 10 i_mmod_Serial_Number-OPLS-2005 ::: } m_atom[33] { # 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 A A 75 -0.50000 -0.50000 "ALA " " 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 3 17.248524 -5.500628 1.114095 702 A A 10 -0.18000 -0.18000 "ALA " " CB " " " 6 0 3 1 1EE11E "" 0 "" 10 "" 1 38.67 -16.454 0.566 -2.916 0 -2.086 0 0 14.912 0 0.145 4.195 -0.18 1.975 1.75 -0.18 1.496 0 7 3 7 19 1 3 2 -1 <> <> 3 32 17.252295 -5.273120 3.576736 702 A A 43 -0.30000 -0.30000 "ALA " " N " " " 7 1 3 1 5757FF "" 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 3 -1 <> <> 4 3 16.468061 -5.032000 2.351712 702 A A 10 0.25000 0.25000 "ALA " " 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 4 -1 <> <> 5 2 15.106278 -5.729636 2.433057 702 A A 10 0.50000 0.50000 "ALA " " 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 5 -1 <> <> 6 25 14.093802 -5.132405 1.779119 703 A A 38 -0.50000 -0.50000 "ALA " " N " " c1" 7 0 3 1 2F2FFF "N12" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 1 12 <> <> <> 6 -1 <> <> 7 3 12.691092 -5.556884 1.686621 703 A A 10 0.14000 0.14000 "ALA " " CA " " g0" 6 0 3 1 1EE11E "C13" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 7 -1 <> <> 8 2 11.838035 -5.066554 2.867123 703 A A 10 0.50000 0.50000 "ALA " " C " " n1" 6 0 3 1 1EE11E "C14" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 8 -1 <> <> 9 15 12.356370 -4.855328 3.963740 703 A A 75 -0.50000 -0.50000 "ALA " " O " " " 8 0 3 1 FF5757 "O15" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 9 -1 -1.677 0.746 10 3 12.515299 -7.054765 1.364177 703 A A 10 -0.18000 -0.18000 "ALA " " CB " " g1" 6 0 3 1 1EE11E "C16" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 16 3 16 <> <> <> 10 -1 <> <> 11 25 10.529949 -4.890188 2.610446 704 A A 38 -0.50000 -0.50000 "ALA " " N " " c1" 7 0 3 1 2F2FFF "N22" -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 1 22 <> <> <> 11 -1 <> <> 12 3 9.475121 -4.435355 3.520735 704 A A 10 0.04000 0.04000 "ALA " " CA " " g0" 6 0 3 1 1EE11E "C23" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 12 -1 <> <> 13 2 9.393844 -2.904178 3.567672 704 A A 10 0.70000 0.70000 "ALA " " C " " n1" 6 0 3 1 1EE11E "C24" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 13 -1 <> <> 14 15 8.706856 -2.346088 2.683930 704 A A 75 -0.80000 -0.80000 "ALA " " O " " " 8 0 3 1 FF5757 "O25" -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 14 -1 <> <> 15 3 9.479252 -5.139179 4.894444 704 A A 10 -0.18000 -0.18000 "ALA " " CB " " g1" 6 0 3 1 1EE11E "C26" -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 26 3 26 <> <> <> 15 -1 <> <> 16 18 10.030686 -2.315400 4.468878 704 X A 70 -0.80000 -0.80000 "ALA " "OXT " " n2" 8 -1 3 1 FF2F2F "O27" -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 16 -1 3.647 0.775 17 41 16.692080 -5.303613 0.196715 702 A A 21 0.06000 0.06000 "ALA " " HB1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 17 -1 <> <> 18 41 18.203449 -4.980567 1.031668 702 A A 21 0.06000 0.06000 "ALA " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 18 -1 <> <> 19 41 17.455921 -6.571126 1.151605 702 A A 21 0.06000 0.06000 "ALA " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 19 -1 <> <> 20 44 16.736538 -4.927325 4.373555 702 A A 21 0.33000 0.33000 "ALA " " H1 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 20 -1 7.641 0.791 21 44 17.394087 -6.267655 3.683649 702 A A 21 0.33000 0.33000 "ALA " " H2 " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 21 -1 7.641 0.791 22 41 16.304340 -3.955510 2.281420 702 A A 21 0.06000 0.06000 "ALA " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 22 -1 <> <> 23 43 14.311194 -4.272661 1.296478 703 A A 21 0.30000 0.30000 "ALA " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 23 -1 10.426 0.746 24 41 12.319997 -5.017059 0.814122 703 A A 21 0.06000 0.06000 "ALA " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 24 -1 <> <> 25 41 11.480911 -7.275798 1.099127 703 A A 21 0.06000 0.06000 "ALA " " HB1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 25 -1 <> <> 26 41 13.137289 -7.352938 0.519739 703 A A 21 0.06000 0.06000 "ALA " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 26 -1 <> <> 27 41 12.768546 -7.690979 2.212181 703 A A 21 0.06000 0.06000 "ALA " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 27 -1 <> <> 28 43 10.225854 -5.076323 1.666369 704 A A 21 0.30000 0.30000 "ALA " " H " " " 1 0 3 1 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 28 -1 12.322 0.746 29 41 8.551949 -4.757203 3.036779 704 A A 21 0.06000 0.06000 "ALA " " HA " " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 29 -1 <> <> 30 41 8.580047 -4.887228 5.457279 704 A A 21 0.06000 0.06000 "ALA " " HB1" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 30 -1 <> <> 31 41 9.501137 -6.223250 4.781251 704 A A 21 0.06000 0.06000 "ALA " " HB2" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 31 -1 <> <> 32 41 10.330791 -4.847720 5.508967 704 A A 21 0.06000 0.06000 "ALA " " HB3" " " 1 0 3 0 FFFFFF "" -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 32 -1 <> <> 33 44 18.143618 -4.802897 3.515682 702 A A 21 0.33000 0.33000 "ALA " " H3 " " " 1 0 0 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> <> <> 7.641 0.791 ::: } m_bond[32] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 5 2 3 3 2 2 4 1 3 3 3 2 17 1 3 3 4 2 18 1 3 3 5 2 19 1 3 3 6 3 4 1 3 3 7 3 20 1 3 3 8 3 21 1 3 3 9 3 33 1 1 1 10 4 5 1 3 3 11 4 22 1 3 3 12 5 6 1 3 3 13 6 7 1 3 3 14 6 23 1 3 3 15 7 8 1 3 3 16 7 10 1 3 3 17 7 24 1 3 3 18 8 9 2 3 3 19 8 11 1 3 3 20 10 25 1 3 3 21 10 26 1 3 3 22 10 27 1 3 3 23 11 12 1 3 3 24 11 28 1 3 3 25 12 13 1 3 3 26 12 15 1 3 3 27 12 29 1 3 3 28 13 14 2 3 3 29 13 16 1 3 3 30 15 30 1 3 3 31 15 31 1 3 3 32 15 32 1 3 3 ::: } }