{ s_m_m2io_version ::: 2.0.0 } f_m_ct { s_m_title i_m_stars s_m_entry_id s_m_entry_name 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_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_Serial_Number-OPLS-2005 r_mmod_Solvation_Energy-OPLS-2005 i_m_ct_format ::: PRO3 0 67 Structure mmod_mini_1 -467.678161621094 9.04596614837646 73.5888290405273 78.2311325073242 0.1353909522295 3.32707834243774 -169.624328613281 "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" 338 1 1 1 1 1 1 "/home/shehovtsov/ownCloud/SchResults/ChemNext/Hedge.prj/Untitled Folder/fixed_tripeptides" PRO_3.mae 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 32018 0.1225 0.1222 0.0002 0.1115 0 7_S_6_8_10_24 12_S_11_13_15_29 1 0.0456567071378231 1 -462.382202148438 2 m_depend[20] { # 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 10 i_mmod_Serial_Number-OPLS-2005 20 20 r_mmod_Solvation_Energy-OPLS-2005 ::: } m_atom[45] { # 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 14.210929 -3.765886 1.198079 702 P A 75 -0.50000 -0.50000 "PRO " " O " " " 8 0 3 1 FF5757 O1 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 16.310341 -5.455861 3.516660 702 P A 38 -0.20000 -0.20000 "PRO " " N " " " 7 1 3 1 2F2FFF N2 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 2 8 15 1 3 2 44 <> <> 3 3 16.110447 -4.726615 2.247753 702 P A 10 0.23000 0.23000 "PRO " " CA " " " 6 0 3 1 1EE11E C3 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 14.683147 -4.811199 1.653671 702 P A 10 0.50000 0.50000 "PRO " " C " " " 6 0 3 1 1EE11E C4 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 13.970602 -5.972382 1.614343 703 P A 38 -0.14000 -0.14000 "PRO " " N " " c1" 7 0 3 1 2F2FFF N12 -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 12 0 12 <> <> <> 5 -1 <> <> 6 3 12.598643 -6.029618 1.072286 703 P A 10 0.01000 0.01000 "PRO " " CA " " g0" 6 0 3 1 1EE11E C13 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 13 1 13 <> <> <> 6 -1 <> <> 7 2 11.529383 -5.157319 1.786565 703 P A 10 0.50000 0.50000 "PRO " " C " " n1" 6 0 3 1 1EE11E C14 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 14 0 14 <> <> <> 7 -1 <> <> 8 15 10.875603 -4.383017 1.080768 703 P A 75 -0.50000 -0.50000 "PRO " " O " " " 8 0 3 1 FF5757 O15 -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 15 0 15 <> <> <> 8 -1 -1.677 0.746 9 25 11.318151 -5.225869 3.124640 704 P A 38 -0.14000 -0.14000 "PRO " " N " " c1" 7 0 3 1 2F2FFF N22 -1 "" 38 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 22 0 22 <> <> <> 9 -1 <> <> 10 3 10.385287 -4.325248 3.820657 704 P A 10 -0.09000 -0.09000 "PRO " " CA " " g0" 6 0 3 1 1EE11E C23 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 23 1 23 <> <> <> 10 -1 <> <> 11 2 10.966095 -2.906473 3.979684 704 P A 10 0.70000 0.70000 "PRO " " C " " n1" 6 0 3 1 1EE11E C24 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 24 0 24 <> <> <> 11 -1 <> <> 12 15 10.181992 -1.939370 3.897361 704 P A 75 -0.80000 -0.80000 "PRO " " O " " " 8 0 3 1 FF5757 O25 -1 "" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 25 0 25 <> <> <> 12 -1 <> <> 13 18 12.185819 -2.760067 4.205008 704 P A 75 -0.80000 -0.80000 "PRO " " OXT" " n2" 8 -1 3 1 FF5757 O27 -1 "%UT" 75 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 32 0 27 <> <> <> 13 -1 3.647 0.775 14 44 16.235857 -4.811269 4.288040 702 P A 21 0.31000 0.31000 "PRO " " H2 " " " 1 0 3 1 FFFFFF H14 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 14 45 <> <> 15 44 15.602165 -6.163119 3.619790 702 P A 21 0.31000 0.31000 "PRO " " H3 " " " 1 0 3 1 FFFFFF H15 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 15 -1 <> <> 16 41 16.322765 -3.678201 2.464467 702 P A 21 0.06000 0.06000 "PRO " " HA " " " 1 0 3 0 FFFFFF H16 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 16 -1 <> <> 17 41 12.658690 -5.651391 0.049207 703 P A 21 0.06000 0.06000 "PRO " " HA " " " 1 0 3 0 FFFFFF H17 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 17 -1 <> <> 18 41 9.445451 -4.257685 3.267804 704 P A 21 0.06000 0.06000 "PRO " " HA " " " 1 0 3 0 FFFFFF H18 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 18 -1 <> <> 19 3 17.643915 -6.093232 3.483425 702 P A 10 0.17000 0.17000 "PRO " " CD " " " 6 0 3 1 1EE11E C19 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 19 -1 <> <> 20 3 17.182077 -5.241570 1.271836 702 P A 10 -0.12000 -0.12000 "PRO " " CB " " g1" 6 0 3 1 1EE11E C20 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 20 -1 <> <> 21 3 18.331465 -5.648566 2.187070 702 P A 10 -0.12000 -0.12000 "PRO " " CG " " " 6 0 3 1 1EE11E C21 0 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 21 -1 <> <> 22 41 18.232153 -5.832449 4.364261 702 P A 21 0.06000 0.06000 "PRO " " HD3" " " 1 0 3 0 FFFFFF H22 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 22 -1 <> <> 23 41 17.512798 -7.176205 3.488741 702 P A 21 0.06000 0.06000 "PRO " " HD2" " " 1 0 3 0 FFFFFF H23 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 23 -1 <> <> 24 41 16.834421 -6.106230 0.706810 702 P A 21 0.06000 0.06000 "PRO " " HB2" " " 1 0 3 0 FFFFFF H24 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 24 -1 <> <> 25 41 17.478699 -4.481381 0.548189 702 P A 21 0.06000 0.06000 "PRO " " HB3" " " 1 0 3 0 FFFFFF H25 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 25 -1 <> <> 26 41 18.961946 -4.781230 2.389053 702 P A 21 0.06000 0.06000 "PRO " " HG3" " " 1 0 3 0 FFFFFF H26 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 26 -1 <> <> 27 41 18.966560 -6.424391 1.757809 702 P A 21 0.06000 0.06000 "PRO " " HG2" " " 1 0 3 0 FFFFFF H27 0 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 27 -1 <> <> 28 3 14.437929 -7.318130 1.982113 703 P A 10 -0.05000 -0.05000 "PRO " " CD " " " 6 0 3 1 1EE11E C28 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 28 -1 <> <> 29 3 12.217418 -7.515512 0.969283 703 P A 10 -0.12000 -0.12000 "PRO " " CB " " g1" 6 0 3 1 1EE11E C29 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 29 -1 <> <> 30 3 13.278926 -8.289501 1.740579 703 P A 10 -0.12000 -0.12000 "PRO " " CG " " " 6 0 3 1 1EE11E C30 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 30 -1 <> <> 31 41 15.284907 -7.604328 1.357767 703 P A 21 0.06000 0.06000 "PRO " " HD3" " " 1 0 3 0 FFFFFF H31 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 31 -1 <> <> 32 41 14.746715 -7.396274 3.022882 703 P A 21 0.06000 0.06000 "PRO " " HD2" " " 1 0 3 1 FFFFFF H32 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 32 -1 <> <> 33 41 11.212627 -7.729223 1.338132 703 P A 21 0.06000 0.06000 "PRO " " HB2" " " 1 0 3 0 FFFFFF H33 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 33 -1 <> <> 34 41 12.234673 -7.820741 -0.077972 703 P A 21 0.06000 0.06000 "PRO " " HB3" " " 1 0 3 0 FFFFFF H34 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 34 -1 <> <> 35 41 13.603318 -9.178906 1.198066 703 P A 21 0.06000 0.06000 "PRO " " HG3" " " 1 0 3 0 FFFFFF H35 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 35 -1 <> <> 36 41 12.877048 -8.638723 2.691859 703 P A 21 0.06000 0.06000 "PRO " " HG2" " " 1 0 3 0 FFFFFF H36 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 36 -1 <> <> 37 3 11.889497 -6.195341 4.065084 704 P A 10 -0.05000 -0.05000 "PRO " " CD " " " 6 0 3 1 1EE11E C37 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 37 -1 <> <> 38 3 10.118724 -4.998956 5.177012 704 P A 10 -0.12000 -0.12000 "PRO " " CB " " g1" 6 0 3 1 1EE11E C38 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 38 -1 <> <> 39 3 11.370956 -5.814010 5.453440 704 P A 10 -0.12000 -0.12000 "PRO " " CG " " " 6 0 3 1 1EE11E C39 -1 "" 10 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 2 <> <> <> <> 39 -1 <> <> 40 41 11.536514 -7.192785 3.804970 704 P A 21 0.06000 0.06000 "PRO " " HD3" " " 1 0 3 0 FFFFFF H40 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 40 -1 <> <> 41 41 12.976584 -6.194108 4.061871 704 P A 21 0.06000 0.06000 "PRO " " HD2" " " 1 0 3 1 FFFFFF H41 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 41 -1 <> <> 42 41 9.895600 -4.290298 5.976543 704 P A 21 0.06000 0.06000 "PRO " " HB2" " " 1 0 3 0 FFFFFF H42 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 42 -1 <> <> 43 41 9.260262 -5.665815 5.087229 704 P A 21 0.06000 0.06000 "PRO " " HB3" " " 1 0 3 0 FFFFFF H43 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 43 -1 <> <> 44 41 11.184384 -6.680324 6.089682 704 P A 21 0.06000 0.06000 "PRO " " HG3" " " 1 0 3 0 FFFFFF H44 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 44 -1 <> <> 45 41 12.106841 -5.186680 5.959328 704 P A 21 0.06000 0.06000 "PRO " " HG2" " " 1 0 3 0 FFFFFF H45 -1 "" 21 "" <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> 0 <> <> <> <> 45 -1 <> <> ::: } m_bond[47] { # 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 19 1 1 1 6 3 4 1 3 3 7 3 16 1 3 3 8 3 20 1 3 3 9 4 5 1 3 3 10 5 6 1 3 3 11 5 28 1 1 1 12 6 7 1 3 3 13 6 17 1 3 3 14 6 29 1 3 3 15 7 8 2 3 3 16 7 9 1 3 3 17 9 10 1 3 3 18 9 37 1 1 1 19 10 11 1 3 3 20 10 18 1 3 3 21 10 38 1 3 3 22 11 12 2 3 3 23 11 13 1 3 3 24 19 21 1 3 3 25 19 22 1 3 3 26 19 23 1 3 3 27 20 21 1 3 3 28 20 24 1 3 3 29 20 25 1 3 3 30 21 26 1 3 3 31 21 27 1 3 3 32 28 30 1 3 3 33 28 31 1 3 3 34 28 32 1 3 3 35 29 30 1 3 3 36 29 33 1 3 3 37 29 34 1 3 3 38 30 35 1 3 3 39 30 36 1 3 3 40 37 39 1 3 3 41 37 40 1 3 3 42 37 41 1 3 3 43 38 39 1 3 3 44 38 42 1 3 3 45 38 43 1 3 3 46 39 44 1 3 3 47 39 45 1 3 3 ::: } }