#define NBIN 100 #define INI -99999 typedef struct { char * id; }SYMMETRY_EQUIV; typedef struct { int Int_Tables_number; char cell_setting[40]; char entry_id[40]; char pdbx_full_space_group_name_H_M[40]; char space_group_name_H_M[40]; char space_group_name_Hall[40]; }SYMMETRY; typedef struct { char * details; char * id; float rot_matrix11; float rot_matrix12; float rot_matrix13; float rot_matrix21; float rot_matrix22; float rot_matrix23; float rot_matrix31; float rot_matrix32; float rot_matrix33; char * site_id; }STRUCT_SITE_VIEW; typedef struct { char * site_id; char * text; }STRUCT_SITE_KEYWORDS; typedef struct { char * auth_asym_id; char * auth_atom_id; char * auth_comp_id; char * auth_seq_id; char * details; char * id; char * label_alt_id; char * label_asym_id; char * label_atom_id; char * label_comp_id; char * label_seq_id; char * pdbx_auth_ins_code; int pdbx_num_res; char * site_id; char * symmetry; }STRUCT_SITE_GEN; typedef struct { char * details; char * id; int pdbx_num_residues; }STRUCT_SITE; typedef struct { int offset; char * range_id_1; char * range_id_2; char * sense; char * sheet_id; }STRUCT_SHEET_TOPOLOGY; typedef struct { char * beg_auth_asym_id; char * beg_auth_comp_id; char * beg_auth_seq_id; char * beg_label_asym_id; char * beg_label_comp_id; char * beg_label_seq_id; char * end_auth_asym_id; char * end_auth_comp_id; char * end_auth_seq_id; char * end_label_asym_id; char * end_label_comp_id; char * end_label_seq_id; char * id; char * pdbx_beg_PDB_ins_code; char * pdbx_end_PDB_ins_code; char * sheet_id; char * symmetry; }STRUCT_SHEET_RANGE; typedef struct { int offset; char * range_id_1; char * range_id_2; char * sense; char * sheet_id; }STRUCT_SHEET_ORDER; typedef struct { char * pdbx_range_1_beg_PDB_ins_code; char * pdbx_range_1_beg_auth_asym_id; char * pdbx_range_1_beg_auth_comp_id; char * pdbx_range_1_beg_label_asym_id; char * pdbx_range_1_beg_label_comp_id; char * pdbx_range_1_end_PDB_ins_code; char * pdbx_range_1_end_auth_asym_id; char * pdbx_range_1_end_auth_comp_id; char * pdbx_range_1_end_label_asym_id; char * pdbx_range_1_end_label_comp_id; char * pdbx_range_2_beg_PDB_ins_code; char * pdbx_range_2_beg_label_asym_id; char * pdbx_range_2_beg_label_comp_id; char * pdbx_range_2_end_label_asym_id; char * pdbx_range_2_end_label_comp_id; char * pdbx_range_2_end_label_ins_code; char * range_1_beg_auth_atom_id; char * range_1_beg_auth_seq_id; char * range_1_beg_label_atom_id; char * range_1_beg_label_seq_id; char * range_1_end_auth_atom_id; char * range_1_end_auth_seq_id; char * range_1_end_label_atom_id; char * range_1_end_label_seq_id; char * range_2_beg_auth_atom_id; char * range_2_beg_auth_seq_id; char * range_2_beg_label_atom_id; char * range_2_beg_label_seq_id; char * range_2_end_auth_atom_id; char * range_2_end_auth_seq_id; char * range_2_end_label_atom_id; char * range_2_end_label_seq_id; char * range_id_1; char * range_id_2; char * sheet_id; }STRUCT_SHEET_HBOND; typedef struct { char * details; char * id; int number_strands; char * type; }STRUCT_SHEET; typedef struct { char * align_id; char * db_mon_id; char * details; char * mon_id; char * pdbx_auth_seq_num; char * pdbx_pdb_id_code; char * pdbx_pdb_ins_code; char * pdbx_pdb_strand_id; char * pdbx_seq_db_accession_code; char * pdbx_seq_db_name; char * pdbx_seq_db_seq_num; int seq_num; }STRUCT_REF_SEQ_DIF; typedef struct { char * align_id; int db_align_beg; int db_align_end; char * details; char * pdbx_PDB_id_code; char * pdbx_auth_seq_align_beg; char * pdbx_auth_seq_align_end; char * pdbx_db_accession; char * pdbx_db_align_beg_ins_code; char * pdbx_db_align_end_ins_code; char * pdbx_seq_align_beg_ins_code; char * pdbx_seq_align_end_ins_code; char * pdbx_strand_id; char * ref_id; char * seq_align_beg; char * seq_align_end; }STRUCT_REF_SEQ; typedef struct { char * biol_id; char * db_code; char * db_name; char * details; char * entity_id; char * id; char * pdbx_align_begin; char * pdbx_db_accession; char * pdbx_seq_one_letter_code; char * seq_align; char * seq_dif; }STRUCT_REF; typedef struct { char * code; char * details; char * id; float matrix11; float matrix12; float matrix13; float matrix21; float matrix22; float matrix23; float matrix31; float matrix32; float matrix33; float vector1; float vector2; float vector3; }STRUCT_NCS_OPER; typedef struct { char * dom_id_1; char * dom_id_2; char * ens_id; char * oper_id; }STRUCT_NCS_ENS_GEN; typedef struct { char * details; char * id; char * point_group; }STRUCT_NCS_ENS; typedef struct { char dom_id[20]; char * beg_auth_asym_id; char * beg_auth_comp_id; char * beg_auth_seq_id; char * beg_label_alt_id; char beg_label_asym_id[10]; char * beg_label_comp_id; char * end_auth_asym_id; char * end_auth_comp_id; char * end_auth_seq_id; char * end_label_alt_id; char end_label_asym_id[10]; char * end_label_comp_id; char * pdbx_component_id; char * pdbx_refine_code; int beg_label_seq_id; int pdbx_component; int end_label_seq_id; }STRUCT_NCS_DOM_LIM; typedef struct { char details[256]; char id[20]; }STRUCT_NCS_DOM; typedef struct { char auth_asym_id[20]; char auth_comp_id[20]; char auth_seq_id[20]; char label_alt_id[20]; char label_asym_id[20]; char label_comp_id[20]; char label_seq_id[20]; char pdbx_PDB_ins_code_2[20]; char pdbx_PDB_ins_code[20]; char pdbx_PDB_model_num[20]; char pdbx_auth_asym_id_2[20]; char pdbx_auth_comp_id_2[20]; char pdbx_auth_seq_id_2[20]; char pdbx_id[20]; char pdbx_label_asym_id_2[20]; char pdbx_label_comp_id_2[20]; char pdbx_label_seq_id_2[20]; char pdbx_omega_angle[20]; }STRUCT_MON_PROT_CIS; typedef struct { float RSCC_all; float RSCC_main; float RSCC_side; float RSR_all; float RSR_main; float RSR_side; char * auth_asym_id; char * auth_comp_id; char * auth_seq_id; float chi1; float chi2; float chi3; float chi4; float chi5; float details; char * label_alt_id; char * label_asym_id; char * label_comp_id; char * label_seq_id; float mean_B_all; float mean_B_main; float mean_B_side; float omega; float phi; float psi; }STRUCT_MON_PROT; typedef struct { float P; float RSCC_all; float RSCC_base; float RSCC_phos; float RSCC_sugar; float RSR_all; float RSR_base; float RSR_phos; float RSR_sugar; float alpha; char * auth_asym_id; char * auth_comp_id; char * auth_seq_id; float beta; float chi1; float chi2; float delta; float details; float epsilon; float gamma; char * label_alt_id; char * label_asym_id; char * label_comp_id; char * label_seq_id; float mean_B_all; float mean_B_base; float mean_B_phos; float mean_B_sugar; float nu0; float nu1; float nu2; float nu3; float nu4; float tau0; float tau1; float tau2; float tau3; float tau4; float taum; float zeta; }STRUCT_MON_NUCL; typedef struct { char * RSCC; char * RSR; char * entry_id; float prot_cis; }STRUCT_MON_DETAILS; typedef struct { char * entry_id; char * pdbx_keywords; char * text; }STRUCT_KEYWORDS; typedef struct { char * criteria; char * id; char * reference; }STRUCT_CONN_TYPE; typedef struct { char conn_type_id[20]; char details[512]; char id[20]; char pdbx_PDB_id[20]; char pdbx_ptnr1_PDB_ins_code[20]; char pdbx_ptnr1_auth_alt_id[20]; char pdbx_ptnr1_label_alt_id[20]; char pdbx_ptnr1_standard_comp_id[20]; char pdbx_ptnr2_PDB_ins_code[20]; char pdbx_ptnr2_auth_alt_id[20]; char pdbx_ptnr2_label_alt_id[20]; char pdbx_ptnr3_PDB_ins_code[20]; char pdbx_ptnr3_auth_alt_id[20]; char pdbx_ptnr3_auth_asym_id[20]; char pdbx_ptnr3_auth_atom_id[20]; char pdbx_ptnr3_auth_comp_id[20]; char pdbx_ptnr3_auth_seq_id[20]; char pdbx_ptnr3_label_alt_id[20]; char pdbx_ptnr3_label_asym_id[20]; char pdbx_ptnr3_label_atom_id[20]; char pdbx_ptnr3_label_comp_id[20]; char pdbx_ptnr3_label_seq_id[20]; char ptnr1_auth_asym_id[20]; char ptnr1_auth_atom_id[20]; char ptnr1_auth_comp_id[20]; char ptnr1_auth_seq_id[20]; char ptnr1_label_alt_id[20]; char ptnr1_label_asym_id[20]; char ptnr1_label_atom_id[20]; char ptnr1_label_comp_id[20]; char ptnr1_label_seq_id[20]; char ptnr1_role[80]; char ptnr1_symmetry[20]; char ptnr2_auth_asym_id[20]; char ptnr2_auth_atom_id[20]; char ptnr2_auth_comp_id[20]; char ptnr2_auth_seq_id[20]; char ptnr2_label_alt_id[20]; char ptnr2_label_asym_id[20]; char ptnr2_label_atom_id[20]; char ptnr2_label_comp_id[20]; char ptnr2_label_seq_id[20]; char ptnr2_role[80]; char ptnr2_symmetry[20]; }STRUCT_CONN; typedef struct { char * criteria; char * id; char * reference; }STRUCT_CONF_TYPE; typedef struct { char * beg_auth_asym_id; char * beg_auth_comp_id; char * beg_auth_seq_id; char * beg_label_asym_id; char * beg_label_comp_id; char * beg_label_seq_id; char * conf_type_id; char * details; char * end_auth_asym_id; char * end_auth_comp_id; char * end_auth_seq_id; char * end_label_asym_id; char * end_label_comp_id; char * end_label_seq_id; char * id; char * pdbx_PDB_helix_class; char * pdbx_PDB_helix_id; char * pdbx_PDB_helix_length; char * pdbx_beg_PDB_ins_code; char * pdbx_end_PDB_ins_code; }STRUCT_CONF; typedef struct { char * biol_id; char * details; char * id; float rot_matrix11; float rot_matrix12; float rot_matrix13; float rot_matrix21; float rot_matrix22; float rot_matrix23; float rot_matrix31; float rot_matrix32; float rot_matrix33; }STRUCT_BIOL_VIEW; typedef struct { char * biol_id; char * text; }STRUCT_BIOL_KEYWORDS; typedef struct { char * asym_id; char * biol_id; char * details; char * pdbx_full_symmetry_operation; char * symmetry; }STRUCT_BIOL_GEN; typedef struct { char * details; char * id; char * pdbx_parent_biol_id; }STRUCT_BIOL; typedef struct { char * details; char * entity_id; char * id; char * pdbx_blank_PDB_chainid_flag; char * pdbx_modified; }STRUCT_ASYM; typedef struct { char * entry_id; char * pdbx_descriptor; char * pdbx_model_details; char * title; }STRUCT_; typedef struct { char * citation_id; char * classification; char * compiler_name; char * compiler_version; char * contact_author_email; char * contact_author; char * date; char * dependencies; char * description; char * hardware; char * language; char * location; char * mods; char * name; char * os_version; char * os; char * type; char * version; }SOFTWARE; typedef struct { int nbin; float Rmerge_F_all[NBIN]; float Rmerge_F_obs[NBIN]; float Rmerge_I_all[NBIN]; float Rmerge_I_obs[NBIN]; float d_res_high[NBIN]; float d_res_low[NBIN]; float meanI_over_sigI_all[NBIN]; float meanI_over_sigI_obs[NBIN]; int number_measured_all[NBIN]; int number_measured_obs[NBIN]; int number_possible[NBIN]; int number_unique_all[NBIN]; int number_unique_obs[NBIN]; int pdbx_rejects[NBIN]; float pdbx_Rsym_value[NBIN]; float pdbx_chi_squared[NBIN]; float pdbx_redundancy[NBIN]; float percent_possible_all[NBIN]; float percent_possible_obs[NBIN]; }REFLNS_SHELL; typedef struct { char * group_code; float meas_F_squared; float meas_F; float meas_intensity; }REFLNS_SCALE; typedef struct { float B_iso_Wilson_estimate; char * R_free_details; float Rmerge_F_all; float Rmerge_F_obs; float d_resolution_high; float d_resolution_low; char * data_reduction_details; char * data_reduction_method; char * details; char * entry_id; int limit_h_max; int limit_h_min; int limit_k_max; int limit_k_min; int limit_l_max; int limit_l_min; int number_all; int number_obs; float observed_criterion_F_max; float observed_criterion_F_min; float observed_criterion_I_max; float observed_criterion_I_min; float observed_criterion_sigma_F; float observed_criterion_sigma_I; char * observed_criterion; float pdbx_Rmerge_I_obs; float pdbx_Rsym_value; float pdbx_chi_squared; float pdbx_d_res_high_opt; float pdbx_d_res_low_opt; char * pdbx_d_res_opt_method; float pdbx_netI_over_av_sigmaI; float pdbx_redundancy; int pdbx_scaling_rejects; float percent_possible_obs; }REFLNS; typedef struct { float I_over_sigmaI; float I; int index_h; int index_k; int index_l; float sigmaI; }REFLN_SYS_ABS; typedef struct { float A_calc_au; float A_calc; float A_meas_au; float A_meas; float B_calc_au; float B_calc; float B_meas_au; float B_meas; float F_calc_au; float F_calc; float F_meas_au; float F_meas_sigma_au; float F_meas_sigma; float F_meas; float F_squared_calc; float F_squared_meas; float F_squared_sigma; char * crystal_id; float fom; int index_h; int index_k; int index_l; float intensity_calc; float intensity_meas; float intensity_sigma; float mean_path_length_tbar; float pdbx_F_calc_part_solvent; float pdbx_F_calc_with_solvent; float pdbx_phase_calc_part_solvent; float pdbx_phase_calc_with_solvent; float phase_calc; float phase_meas; char * refinement_status; char * scale_group_code; float sint_over_lambda; char * status; int symmetry_epsilon; int symmetry_multiplicity; float wavelength_id; float wavelength; }REFLN; typedef struct { char * class_; char * details; char * treatment; float value; }REFINE_OCCUPANCY; typedef struct { int nbin; int pdbx_total_number_of_bins_used[NBIN]; float R_factor_R_free_error[NBIN]; float R_factor_R_free[NBIN]; float R_factor_R_work[NBIN]; float R_factor_all[NBIN]; float R_factor_obs[NBIN]; float d_res_high[NBIN]; float d_res_low[NBIN]; int number_reflns_R_free[NBIN]; int number_reflns_R_work[NBIN]; int number_reflns_all[NBIN]; int number_reflns_obs[NBIN]; float percent_reflns_R_free[NBIN]; float percent_reflns_obs[NBIN]; int redundancy_reflns_all[NBIN]; int redundancy_reflns_obs[NBIN]; float wR_factor_R_free[NBIN]; float wR_factor_R_work[NBIN]; float wR_factor_all[NBIN]; float wR_factor_obs[NBIN]; }REFINE_LS_SHELL; typedef struct { float distance_cutoff_high; float distance_cutoff_low; char * type; }REFINE_LS_RESTR_TYPE; typedef struct { char dom_id[20]; char ncs_model_details[512]; char pdbx_asym_id[10]; int pdbx_number; float pdbx_rms; char pdbx_type[80]; float pdbx_weight; float rms_dev_B_iso; float rms_dev_position; float weight_B_iso; float weight_position; }REFINE_LS_RESTR_NCS; typedef struct { char criterion[256]; float dev_ideal_target; float dev_ideal; int number; int rejects; char type[80]; float weight; }REFINE_LS_RESTR; typedef struct { float R_factor_R_free; float R_factor_R_work; float R_factor_all; float R_factor_obs; char * cycle_id; float d_res_high; float d_res_low; char * details; int number_atoms_solvent; int number_atoms_total; int number_reflns_R_free; int number_reflns_R_work; int number_reflns_all; int number_reflns_obs; int pdbx_number_atoms_carb; int pdbx_number_atoms_ligand; int pdbx_number_atoms_lipid; int pdbx_number_atoms_nucleic_acid; int pdbx_number_atoms_protein; char * pdbx_pseudo_atom_details; }REFINE_HIST; typedef struct { int number_terms; float residual; char * type; float weight; }REFINE_FUNCT_MINIMIZED; typedef struct { float Luzzati_coordinate_error_free; float Luzzati_coordinate_error_obs; float Luzzati_d_res_low_free; float Luzzati_d_res_low_obs; char * Luzzati_sigma_a_free_details; float Luzzati_sigma_a_free; char * Luzzati_sigma_a_obs_details; float Luzzati_sigma_a_obs; float RG_d_res_high; float RG_d_res_low; float RG_free_work_ratio; float RG_free; float RG_work; char * entry_id; float number_disordered_residues; float occupancy_sum_hydrogen; float occupancy_sum_non_hydrogen; float pdbx_Luzzati_d_res_high_obs; }REFINE_ANALYZE; typedef struct { char * class_; char * details; char * treatment; float value; }REFINE_B_ISO; typedef struct { float B_iso_max; float B_iso_mean; float B_iso_min; float aniso_B11; float aniso_B12; float aniso_B13; float aniso_B22; float aniso_B23; float aniso_B33; float correlation_coeff_Fo_to_Fc_free; float correlation_coeff_Fo_to_Fc; char * details; float diff_density_max_esd; float diff_density_max; float diff_density_min_esd; float diff_density_min; float diff_density_rms_esd; float diff_density_rms; char * entry_id; float ls_R_Fsqd_factor_obs; float ls_R_I_factor_obs; char * ls_R_factor_R_free_error_details; float ls_R_factor_R_free_error; float ls_R_factor_R_free; float ls_R_factor_R_work; float ls_R_factor_all; float ls_R_factor_obs; float ls_abs_structure_Flack_esd; float ls_abs_structure_Flack; float ls_abs_structure_Rogers_esd; float ls_abs_structure_Rogers; char * ls_abs_structure_details; float ls_d_res_high; float ls_d_res_low; float ls_extinction_coef_esd; float ls_extinction_coef; char * ls_extinction_expression; char * ls_extinction_method; float ls_goodness_of_fit_all_esd; float ls_goodness_of_fit_all; float ls_goodness_of_fit_obs_esd; float ls_goodness_of_fit_obs; char * ls_hydrogen_treatment; char * ls_matrix_type; int ls_number_constraints; int ls_number_parameters; int ls_number_reflns_R_free; int ls_number_reflns_R_work; int ls_number_reflns_all; int ls_number_reflns_obs; int ls_number_restraints; float ls_percent_reflns_R_free; float ls_percent_reflns_obs; int ls_redundancy_reflns_all; int ls_redundancy_reflns_obs; float ls_restrained_S_all; float ls_restrained_S_obs; float ls_shift_over_esd_max; float ls_shift_over_esd_mean; char * ls_structure_factor_coef; float ls_wR_factor_R_free; float ls_wR_factor_R_work; float ls_wR_factor_all; float ls_wR_factor_obs; char * ls_weighting_details; char * ls_weighting_scheme; float occupancy_max; float occupancy_min; float overall_FOM_free_R_set; float overall_FOM_work_R_set; float overall_SU_B; float overall_SU_ML; float overall_SU_R_Cruickshank_DPI; float overall_SU_R_free; char * pdbx_R_Free_selection_details; float pdbx_data_cutoff_high_absF; float pdbx_data_cutoff_high_rms_absF; float pdbx_data_cutoff_low_absF; char * pdbx_isotropic_thermal_model; char * pdbx_ls_cross_valid_method; float pdbx_ls_sigma_F; float pdbx_ls_sigma_I; char * pdbx_method_to_determine_struct; float pdbx_overall_ESU_R_Free; float pdbx_overall_ESU_R; float pdbx_solvent_ion_probe_radii; float pdbx_solvent_shrinkage_radii; float pdbx_solvent_vdw_probe_radii; char * pdbx_starting_model; char * pdbx_stereochem_target_val_spec_case; char * pdbx_stereochemistry_target_values; char * solvent_model_details; float solvent_model_param_bsol; float solvent_model_param_ksol; }REFINE; typedef struct { int WWW_Report_Criteria; int WWW_Selection_Criteria; int column_serial_no; char * description; char * group_name; int table_serial_no; char * tablename; int type; }RCSB_TABLEINFO; typedef struct { int WWW_Report_Criteria; int WWW_Selection_Criteria; int column_serial_no; char * columnname; char * description; char * example; int table_serial_no; char * tablename; int type; }RCSB_COLUMNINFO; typedef struct { char * entry_id; char * extra_defn; char * extra_info; char * extra_item; }PUBL_MANUSCRIPT_INCL; typedef struct { char * contents; char * element; char * format; char * label; char * title; }PUBL_BODY; typedef struct { char * address; char * footnote; char * name; }PUBL_AUTHOR; typedef struct { char * contact_author_address; char * contact_author_email; char * contact_author_fax; char * contact_author_name; char * contact_author_phone; char * contact_author; char * contact_letter; char * entry_id; char * manuscript_creation; char * manuscript_processed; char * manuscript_text; char * requested_category; char * requested_coeditor_name; char * requested_journal; char * section_abstract; char * section_acknowledgements; char * section_comment; char * section_discussion; char * section_experimental; char * section_exptl_prep; char * section_exptl_refinement; char * section_exptl_solution; char * section_figure_captions; char * section_introduction; char * section_references; char * section_synopsis; char * section_table_legends; char * section_title_footnote; char * section_title; }PUBL; typedef struct { float F_meas_au; float F_meas_sigma_au; float F_meas_sigma; float F_meas; int index_h; int index_k; int index_l; char * set_id; }PHASING_SET_REFLN; typedef struct { float cell_angle_alpha; float cell_angle_beta; float cell_angle_gamma; float cell_length_a; float cell_length_b; float cell_length_c; char * detector_specific; char * detector_type; char * id; char * radiation_source_specific; float radiation_wavelength; float temp; }PHASING_SET; typedef struct { char * details; char * entry_id; char * method; char * parent; }PHASING_ISOMORPHOUS; typedef struct { char * details; char * entry_id; char * method; }PHASING_AVERAGING; typedef struct { float FOM_acentric[NBIN]; float FOM_centric[NBIN]; float R_cullis[NBIN]; float R_kraut[NBIN]; float d_res_high[NBIN]; float d_res_low[NBIN]; float fom[NBIN]; float loc[NBIN]; float mean_phase[NBIN]; float pdbx_R_cullis_acentric[NBIN]; float pdbx_R_cullis_centric[NBIN]; float pdbx_R_kraut_acentric[NBIN]; float pdbx_R_kraut_centric[NBIN]; float pdbx_loc_acentric[NBIN]; float pdbx_loc_centric[NBIN]; float pdbx_power_acentric[NBIN]; float pdbx_power_centric[NBIN]; float power[NBIN]; int reflns_acentric[NBIN]; int reflns_anomalous[NBIN]; int reflns_centric[NBIN]; int reflns[NBIN]; int nbin; }PHASING_MIR_SHELL; typedef struct { float B_iso_esd; float B_iso; float Cartn_x_esd; float Cartn_x; float Cartn_y_esd; float Cartn_y; float Cartn_z_esd; float Cartn_z; char * atom_type_symbol; char * der_id; char * details; float fract_x_esd; float fract_x; float fract_y_esd; float fract_y; float fract_z_esd; float fract_z; char * id; float occupancy_anom_su; float occupancy_anom; float occupancy_iso_su; float occupancy_iso; float occupancy; }PHASING_MIR_DER_SITE; typedef struct { char der_id[80]; int number_bin; float R_cullis[NBIN]; float R_kraut[NBIN]; float d_res_high[NBIN]; float d_res_low[NBIN]; float fom[NBIN]; float ha_ampl[NBIN]; float loc[NBIN]; float pdbx_R_cullis_acentric[NBIN]; float pdbx_R_cullis_centric[NBIN]; float pdbx_R_kraut_acentric[NBIN]; float pdbx_R_kraut_centric[NBIN]; float pdbx_fom_acentric[NBIN]; float pdbx_fom_centric[NBIN]; float pdbx_loc_acentric[NBIN]; float pdbx_loc_centric[NBIN]; float pdbx_power_acentric[NBIN]; float pdbx_power_centric[NBIN]; float pdbx_reflns_acentric[NBIN]; float pdbx_reflns_centric[NBIN]; float phase[NBIN]; float power[NBIN]; int reflns[NBIN]; }PHASING_MIR_DER_SHELL; typedef struct { float F_calc_au; float F_calc; float F_meas_au; float F_meas_sigma_au; float F_meas_sigma; float F_meas; float HL_A_iso; float HL_B_iso; float HL_C_iso; float HL_D_iso; char * der_id; int index_h; int index_k; int index_l; float phase_calc; char * set_id; }PHASING_MIR_DER_REFLN; typedef struct { float R_cullis_acentric; float R_cullis_anomalous; float R_cullis_centric; float d_res_high; float d_res_low; char * der_set_id; char * details; char * id; char * native_set_id; int number_of_sites; float pdbx_R_cullis; float pdbx_R_kraut_acentric; float pdbx_R_kraut_centric; float pdbx_R_kraut; float pdbx_fom_acentric; float pdbx_fom_centric; float pdbx_fom; float pdbx_loc_acentric; float pdbx_loc_centric; float pdbx_loc; float pdbx_power; float pdbx_reflns; float power_acentric; float power_centric; int reflns_acentric; int reflns_anomalous; int reflns_centric; char * reflns_criteria; }PHASING_MIR_DER; typedef struct { float FOM_acentric; float FOM_centric; float FOM; float d_res_high; float d_res_low; char * details; char * entry_id; char * method; int reflns_acentric; int reflns_centric; char * reflns_criterion; int reflns; }PHASING_MIR; typedef struct { char * clust_id; float d_res_high; float d_res_low; char * expt_id; float f_double_prime; float f_prime; char * pdbx_atom_type; float pdbx_f_double_prime_refined; float pdbx_f_prime_refined; char * set_id; char * wavelength_details; float wavelength; }PHASING_MAD_SET; typedef struct { char * clust_id; float d_res_high; float d_res_low; char * expt_id; float ratio_one_wl_centric; float ratio_one_wl; float ratio_two_wl; float wavelength_1; float wavelength_2; }PHASING_MAD_RATIO; typedef struct { float R_normal_all; float R_normal_anom_scat; float delta_delta_phi; float delta_phi_sigma; float delta_phi; char * id; float mean_fom; int number_clust; }PHASING_MAD_EXPT; typedef struct { char * expt_id; char * id; int number_set; }PHASING_MAD_CLUST; typedef struct { char * details; char * entry_id; char * method; float pdbx_R_cullis_acentric; float pdbx_R_cullis_centric; float pdbx_R_cullis; float pdbx_R_kraut_acentric; float pdbx_R_kraut_centric; float pdbx_R_kraut; float pdbx_d_res_high; float pdbx_d_res_low; float pdbx_fom_acentric; float pdbx_fom_centric; float pdbx_fom; float pdbx_loc_acentric; float pdbx_loc_centric; float pdbx_loc; float pdbx_power_acentric; float pdbx_power_centric; float pdbx_power; float pdbx_reflns_acentric; float pdbx_reflns_centric; float pdbx_reflns; }PHASING_MAD; typedef struct { char * method; }PHASING; typedef struct { int ntop; int nparam; char * param_file; char * serial_no; char * topol_file; }PDBX_XPLOR_FILE; typedef struct { char * range_1_PDB_ins_code; char * range_1_auth_asym_id; char * range_1_auth_atom_id; char * range_1_auth_comp_id; char * range_1_auth_seq_id; char * range_1_label_asym_id; char * range_1_label_atom_id; char * range_1_label_comp_id; char * range_1_label_seq_id; char * range_2_PDB_ins_code; char * range_2_auth_asym_id; char * range_2_auth_atom_id; char * range_2_auth_comp_id; char * range_2_auth_seq_id; char * range_2_label_asym_id; char * range_2_label_atom_id; char * range_2_label_comp_id; char * range_2_label_seq_id; char * range_id_1; char * range_id_2; char * sheet_id; }PDBX_STRUCT_SHEET_HBOND; typedef struct { char * id; char * manufacturer; char * model; char * type; }PDBX_ROBOT_SYSTEM; typedef struct { char beg_auth_seq_id[10]; char beg_label_asym_id[10]; char beg_label_seq_id[10]; char end_auth_seq_id[10]; char end_label_asym_id[10]; char end_label_seq_id[10]; char id[10]; char refine_tls_id[10]; char *selection; }PDBX_REFINE_TLS_GROUP; typedef struct { float L11_esd; float L11; float L12_esd; float L12; float L13_esd; float L13; float L22_esd; float L22; float L23_esd; float L23; float L33_esd; float L33; float S11_esd; float S11; float S12_esd; float S12; float S13_esd; float S13; float S21_esd; float S21; float S22_esd; float S22; float S23_esd; float S23; float S31_esd; float S31; float S32_esd; float S32; float S33_esd; float S33; float T11_esd; float T11; float T12_esd; float T12; float T13_esd; float T13; float T22_esd; float T22; float T23_esd; float T23; float T33_esd; float T33; char details[256]; char id[10]; char method[256]; float origin_x; float origin_y; float origin_z; float S22_S11; float S11_S33; }PDBX_REFINE_TLS; typedef struct { char * file_name; char * file_type; char * serial_no; }PDBX_REFINE_AUX_FILE; typedef struct { float R_factor_all_4sig_cutoff; float R_factor_all_no_cutoff; float R_factor_obs_4sig_cutoff; float R_factor_obs_no_cutoff; char * entry_id; float free_R_factor_4sig_cutoff; float free_R_factor_no_cutoff; float free_R_val_4sig_cutoff; float free_R_val_test_set_size_perc_4sig_cutoff; float free_R_val_test_set_size_perc_no_cutoff; int free_R_val_test_set_ct_4sig_cutoff; int free_R_val_test_set_ct_no_cutoff; int number_reflns_obs_4sig_cutoff; int number_reflns_obs_no_cutoff; }PDBX_REFINE; typedef struct { char * entity_id; char * seq_one_letter_code; }PDBX_PRERELEASE_SEQ; typedef struct { char * asym_id; char * auth_mon_id; char * auth_seq_num; char * entity_id; char * mon_id; char * ndb_seq_num; char * pdb_ins_code; char * pdb_mon_id; char * pdb_seq_num; char * pdb_strand_id; char * seq_id; }PDBX_POLY_SEQ_SCHEME; typedef struct { int number_bin; float d_res_high[NBIN]; float d_res_low[NBIN]; float delta_phi_final[NBIN]; float delta_phi_initial[NBIN]; float fom_acentric[NBIN]; float fom_centric[NBIN]; float fom[NBIN]; int reflns_acentric[NBIN]; int reflns_centric[NBIN]; int reflns[NBIN]; float prior_map_CC_acentric[NBIN]; float prior_map_CC_centric[NBIN]; float prior_map_CC[NBIN]; }PDBX_PHASING_DM_SHELL; typedef struct { char entry_id[40]; char method[256]; char mask_type[256]; int reflns_acentric; int reflns_centric; int reflns; float delta_phi_final; float delta_phi_initial; float fom_acentric; float fom_centric; float fom; float mask_radius; float d_res_high; float d_res_low; float protein_percent_sol; float protein_min_density; float protein_max_density; float protein_mean_density; float protein_mean_density_esd; float solvent_percent_sol; float solvent_min_density; float solvent_max_density; float solvent_mean_density; float solvent_mean_density_esd; float prior_map_CC_acentric; float prior_map_CC_centric; float prior_map_CC; }PDBX_PHASING_DM; typedef struct { char entry_id[80]; char method_rotation[256]; char method_translation[256]; char * model_details; float R_rigid_body; float correlation_coeff_Fo_to_Fc; float correlation_coeff_Io_to_Ic; float d_res_high_rotation; float d_res_low_rotation; float d_res_high_translation; float d_res_low_translation; float d_res_high_fit; float d_res_low_fit; float R_factor; float packing; float reflns_percent_rotation; float reflns_percent_translation; float sigma_F_rotation; float sigma_F_translation; float sigma_I_rotation; float sigma_I_translation; float angle_alpha; float angle_beta; float angle_gamma; float Cartn_x; float Cartn_y; float Cartn_z; float fract_x; float fract_y; float fract_z; }PDBX_PHASING_MR; typedef struct { int number_bin; float R_cullis_acentric[NBIN]; float R_cullis_centric[NBIN]; float R_cullis[NBIN]; float R_kraut_acentric[NBIN]; float R_kraut_centric[NBIN]; float R_kraut[NBIN]; float d_res_high[NBIN]; float d_res_low[NBIN]; float fom_acentric[NBIN]; float fom_centric[NBIN]; float fom[NBIN]; float loc_acentric[NBIN]; float loc_centric[NBIN]; float loc[NBIN]; float power_acentric[NBIN]; float power_centric[NBIN]; float power[NBIN]; float reflns_acentric[NBIN]; float reflns_centric[NBIN]; float reflns[NBIN]; }PDBX_PHASING_MAD_SHELL; typedef struct { float Cartn_x_esd; float Cartn_x; float Cartn_y_esd; float Cartn_y; float Cartn_z_esd; float Cartn_z; float atom_type_symbol; float b_iso_esd; float b_iso; float fract_x_esd; float fract_x; float fract_y_esd; float fract_y; float fract_z_esd; float fract_z; float id; float occupancy_esd; float occupancy_iso; float occupancy; char * set_id; }PDBX_PHASING_MAD_SET_SITE; typedef struct { char id[80]; int number_bin; float R_cullis_acentric[NBIN]; float R_cullis_centric[NBIN]; float R_cullis[NBIN]; float R_kraut_acentric[NBIN]; float R_kraut_centric[NBIN]; float R_kraut[NBIN]; float d_res_high[NBIN]; float d_res_low[NBIN]; float fom_acentric[NBIN]; float fom_centric[NBIN]; float fom[NBIN]; float loc_acentric[NBIN]; float loc_centric[NBIN]; float loc[NBIN]; float power_acentric[NBIN]; float power_centric[NBIN]; float power[NBIN]; float reflns_acentric[NBIN]; float reflns_centric[NBIN]; float reflns[NBIN]; }PDBX_PHASING_MAD_SET_SHELL; typedef struct { float R_cullis_acentric; float R_cullis_centric; float R_cullis; float R_kraut_acentric; float R_kraut_centric; float R_kraut; float d_res_high; float d_res_low; float fom_acentric; float fom_centric; float fom; char * id; float loc_acentric; float loc_centric; float loc; float number_of_sites; float power_acentric; float power_centric; float power; float reflns_acentric; float reflns_centric; float reflns; }PDBX_PHASING_MAD_SET; typedef struct { char * asym_id; char * auth_mon_id; char * auth_seq_num; char * entity_id; int id; char * mon_id; char * ndb_seq_num; char * pdb_ins_code; char * pdb_mon_id; char * pdb_seq_num; char * pdb_strand_id; }PDBX_NONPOLY_SCHEME; typedef struct { float field_strength; char * manufacturer; char * model; char * spectrometer_id; char * type; }PDBX_NMR_SPECTROMETER; typedef struct { char * authors; char * classification; char * name; char * version; }PDBX_NMR_SOFTWARE; typedef struct { char * contents; char * solution_id; char * solvent_system; }PDBX_NMR_SAMPLE_DETAILS; typedef struct { int conformer_id; char * entry_id; char * selection_criteria; }PDBX_NMR_REPRESENTATIVE; typedef struct { char * details; char * entry_id; char * method; }PDBX_NMR_REFINE; typedef struct { char * covalent_geom_angles_term_units; float covalent_geom_angles_term; char * covalent_geom_bond_term_units; float covalent_geom_bond_term; char * covalent_geom_impropers_term_units; float covalent_geom_impropers_term; char * entry_id; char * exptl_13C_shift_term_units; float exptl_13C_shift_term; char * exptl_1H_shift_term_units; float exptl_1H_shift_term; char * exptl_D_isotope_shift_term_units; float exptl_D_isotope_shift_term; char * exptl_J_coupling_term_units; float exptl_J_coupling_term; char * exptl_dipolar_coupling_term_units; float exptl_dipolar_coupling_term; char * exptl_distance_term_units; float exptl_distance_term; char * exptl_torsion_angles_term_units; float exptl_torsion_angles_term; float non_bonded_inter_conf_db_potential_term; char * non_bonded_inter_radius_of_gyration_term_units; float non_bonded_inter_radius_of_gyration_term; char * non_bonded_inter_van_der_Waals_term_type; char * non_bonded_inter_van_der_Waals_term_units; float non_bonded_inter_van_der_Waals_term; }PDBX_NMR_FORCE_CONSTANTS; typedef struct { char * conditions_id; char * ionic_strength; float pH; char * pressure_units; char * pressure; float temperature; }PDBX_NMR_EXPTL_SAMPLE_CONDITIONS; typedef struct { char * component; char * concentration_units; float concentration; char * isotopic_labeling; char * solution_id; }PDBX_NMR_EXPTL_SAMPLE; typedef struct { char * conditions_id; char * experiment_id; char * solution_id; char * type; }PDBX_NMR_EXPTL; typedef struct { char * atom_type; float bond_angle_rms_dev_error; float bond_angle_rms_dev; char * chain_range_begin; char * chain_range_end; char * coord_average_rmsd_method; float covalent_bond_rms_dev_error; float covalent_bond_rms_dev; float dihedral_angles_rms_dev_error; float dihedral_angles_rms_dev; float distance_rms_dev_error; float distance_rms_dev; char * entry_id; float improper_torsion_angle_rms_dev_error; float improper_torsion_angle_rms_dev; float peptide_planarity_rms_dev_error; float peptide_planarity_rms_dev; int residue_range_begin; int residue_range_end; }PDBX_NMR_ENSEMBLE_RMS; typedef struct { int average_constraint_violations_per_residue; int average_constraints_per_residue; float average_distance_constraint_violation; float average_torsion_angle_constraint_violation; char * conformer_selection_criteria; int conformers_calculated_total_number; int conformers_submitted_total_number; char * distance_constraint_violation_method; char * entry_id; float maximum_distance_constraint_violation; float maximum_lower_distance_constraint_violation; float maximum_torsion_angle_constraint_violation; float maximum_upper_distance_constraint_violation; int representative_conformer; char * torsion_angle_constraint_violation_method; }PDBX_NMR_ENSEMBLE; typedef struct { char * entry_id; char * text; }PDBX_NMR_DETAILS; typedef struct { int NA_alpha_angle_constraints_total_count; int NA_beta_angle_constraints_total_count; int NA_chi_angle_constraints_total_count; int NA_delta_angle_constraints_total_count; int NA_epsilon_angle_constraints_total_count; int NA_gamma_angle_constraints_total_count; int NA_other_angle_constraints_total_count; int NA_sugar_pucker_constraints_total_count; int NOE_constraints_total; int NOE_interentity_total_count; char * NOE_interproton_distance_evaluation; int NOE_intraresidue_total_count; int NOE_long_range_total_count; int NOE_medium_range_total_count; char * NOE_motional_averaging_correction; char * NOE_pseudoatom_corrections; int NOE_sequential_total_count; int disulfide_bond_constraints_total_count; char * entry_id; int hydrogen_bond_constraints_total_count; int protein_chi_angle_constraints_total_count; int protein_other_angle_constraints_total_count; int protein_phi_angle_constraints_total_count; int protein_psi_angle_constraints_total_count; }PDBX_NMR_CONSTRAINTS; typedef struct { char * details; char * entity_id; }PDBX_ENTITY_SRC_SYN; typedef struct { char * date; char * denature_buffer_id; char * details; char * end_construct_id; char * entity_id; char * entry_id; int next_step_id; char * refold_buffer_id; char * robot_id; int step_id; char * storage_buffer_id; float temperature; float time; }PDBX_ENTITY_SRC_GEN_REFOLD; typedef struct { char * conc_assay_method; char * conc_details; char * conc_device_id; char * date; char * entity_id; char * entry_id; char * product_id; float protein_concentration; int protein_oligomeric_state; float protein_purity; float protein_yield; int step_id; char * storage_buffer_id; float storage_temperature; char * summary; }PDBX_ENTITY_SRC_GEN_PURE; typedef struct { char * cleavage_buffer_id; float cleavage_temperature; float cleavage_time; char * date; char * details; char * end_construct_id; char * entity_id; char * entry_id; int next_step_id; char * protease; float protein_protease_ratio; char * robot_id; int step_id; }PDBX_ENTITY_SRC_GEN_PROTEOLYSIS; typedef struct { char * date; char * end_construct_id; char * entity_id; char * entry_id; char * forward_primer_id; int next_step_id; char * purification_details; char * reaction_details; char * reverse_primer_id; char * robot_id; int step_id; char * summary; }PDBX_ENTITY_SRC_GEN_PROD_PCR; typedef struct { char * details; char * entity_id; char * entry_id; char * parameter; char * step_id; char * value; }PDBX_ENTITY_SRC_GEN_PROD_OTHER_PARAMETER; typedef struct { char * date; char * details; char * end_construct_id; char * entity_id; char * entry_id; int next_step_id; char * process_name; char * robot_id; int step_id; }PDBX_ENTITY_SRC_GEN_PROD_OTHER; typedef struct { char * date; char * end_construct_id; char * entity_id; char * entry_id; int next_step_id; char * purification_details; char * restriction_enzyme_1; char * restriction_enzyme_2; char * robot_id; int step_id; char * summary; }PDBX_ENTITY_SRC_GEN_PROD_DIGEST; typedef struct { char * buffer_id; float buffer_volume; char * date; char * details; char * end_construct_id; char * entity_id; char * entry_id; char * method; int next_step_id; char * robot_id; int step_id; float temperature; float time; }PDBX_ENTITY_SRC_GEN_LYSIS; typedef struct { char * date; char * details; char * end_construct_id; char * entity_id; char * entry_id; char * method; int next_step_id; char * protein_location; float protein_volume; char * protein_yield_method; float protein_yield; char * robot_id; int step_id; float temperature; }PDBX_ENTITY_SRC_GEN_FRACT; typedef struct { int OD; char * entity_id; char * entry_id; int serial; char * step_id; int time; }PDBX_ENTITY_SRC_GEN_EXPRESS_TIMEPOINT; typedef struct { char * C_terminal_seq_tag; char * N_terminal_seq_tag; char * culture_additives; char * culture_base_media; float culture_temperature; float culture_time; float culture_volume; char * date; int end_construct_id; char * entity_id; char * entry_id; char * harvesting_details; char * host_org_cell_line; char * host_org_common_name; char * host_org_culture_collection; char * host_org_details; char * host_org_scientific_name; char * host_org_strain; char * host_org_tax_id; char * host_org_tissue; char * host_org_variant; float inducer_concentration; char * inducer; char * induction_details; float induction_temperature; float induction_timepoint; float multiplicity_of_infection; int next_step_id; char * plasmid_id; char * promoter_type; char * robot_id; int step_id; char * storage_details; char * summary; char * vector_type; }PDBX_ENTITY_SRC_GEN_EXPRESS; typedef struct { char * details; char * entity_id; char * entry_id; char * recombination_enzymes; char * step_id; char * system; }PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION; typedef struct { char * cleavage_enzymes; char * details; char * entity_id; char * entry_id; char * ligation_enzymes; char * step_id; float temperature; int time; }PDBX_ENTITY_SRC_GEN_CLONE_LIGATION; typedef struct { char * date; char * end_construct_id; char * entity_id; char * entry_id; char * gene_insert_method; char * marker; int next_step_id; char * purification_details; char * robot_id; int step_id; char * summary; char * transformation_method; char * vector_details; char * vector_name; char * verification_method; }PDBX_ENTITY_SRC_GEN_CLONE; typedef struct { float column_temperature; char * column_type; float column_volume; char * date; char * elution_buffer_id; char * elution_protocol; char * end_construct_id; char * entity_id; char * entry_id; char * equilibration_buffer_id; float flow_rate; int next_step_id; char * post_treatment; char * robot_id; char * sample_conc_method; float sample_concentration; char * sample_prep_details; float sample_volume; int step_id; float volume_pooled_fractions; char * yield_method; float yield_pooled_fractions; }PDBX_ENTITY_SRC_GEN_CHROM; typedef struct { char * date; char * details; char * entity_id; char * entry_id; char * method; char * result; char * robot_id; int step_id; }PDBX_ENTITY_SRC_GEN_CHARACTER; typedef struct { char * entity_id; char * name_type; char * name; }PDBX_ENTITY_NAME; typedef struct { char * biol_id; char * entity_id; char * id; int num_copies; }PDBX_ENTITY_ASSEMBLY; typedef struct { char * author_approval_type; char * author_release_status_code; char * date_author_approval; char * date_coordinates; char * date_deposition_form; char * date_hold_coordinates; char * date_hold_nmr_constraints; char * date_hold_struct_fact; char * date_manuscript; char * date_nmr_constraints; char * date_of_PDB_release; char * date_struct_fact; char * date_submitted; char * dep_release_code_coordinates; char * dep_release_code_nmr_constraints; char * dep_release_code_sequence; char * dep_release_code_struct_fact; char * deposit_site; char * entry_id; char * hold_for_publication; char * name_depositor; char * pdb_date_of_author_approval; char * process_site; char * rcsb_annotator; char * recvd_author_approval; char * recvd_coordinates; char * recvd_deposit_form; char * recvd_initial_deposition_date; char * recvd_internal_approval; char * recvd_manuscript; char * recvd_nmr_constraints; char * recvd_struct_fact; char * status_code; }PDBX_DATABASE_STATUS; typedef struct { int id; char * text; }PDBX_DATABASE_REMARK; typedef struct { char * content_type; char * db_id; char * db_name; char * details; }PDBX_DATABASE_RELATED; typedef struct { char * cycle_id; char * date_begin_cycle; char * date_end_cycle; char * details; char * entry_id; }PDBX_DATABASE_PROC; typedef struct { char * content_type; char * date; char * entry_id; char * message_id; char * message_type; char * message; char * receiver_address_email; char * receiver_address_fax; char * receiver_address_mail; char * receiver_address_phone; char * receiver; char * sender_address_email; char * sender_address_fax; char * sender_address_mail; char * sender_address_phone; char * sender; }PDBX_DATABASE_MESSAGE; typedef struct { char * date; char * id; char * pdb_id; char * replace_pdb_id; }PDBX_DATABASE_PDB_OBS_SPR; typedef struct { char * construct_id; char * details; int end_seq; char * entry_id; char * id; int start_seq; char * type; }PDBX_CONSTRUCT_FEATURE; typedef struct { char * class_; char * date; char * details; char * entity_id; char * entry_id; char * id; char * name; char * organisation; char * robot_id; char * seq; char * type; }PDBX_CONSTRUCT; typedef struct { char * buffer_id; char * conc_units; char * conc; char * details; char * id; char * isotopic_labeling; char * name; char * volume; }PDBX_BUFFER_COMPONENTS; typedef struct { char * details; char * id; char * name; }PDBX_BUFFER; typedef struct { char * current_version; char * entry_id; }PDBX_AUDIT; typedef struct { char * atom_site_auth_asym_id_1; char * atom_site_auth_asym_id_2; char * atom_site_auth_asym_id_3; char * atom_site_auth_asym_id_4; char * atom_site_auth_atom_id_1; char * atom_site_auth_atom_id_2; char * atom_site_auth_atom_id_3; char * atom_site_auth_atom_id_4; char * atom_site_auth_comp_id_1; char * atom_site_auth_comp_id_2; char * atom_site_auth_comp_id_3; char * atom_site_auth_comp_id_4; char * atom_site_auth_seq_id_1; char * atom_site_auth_seq_id_2; char * atom_site_auth_seq_id_3; char * atom_site_auth_seq_id_4; char * atom_site_id_1; char * atom_site_id_2; char * atom_site_id_3; char * atom_site_id_4; char * atom_site_label_alt_id_1; char * atom_site_label_alt_id_2; char * atom_site_label_alt_id_3; char * atom_site_label_alt_id_4; char * atom_site_label_asym_id_1; char * atom_site_label_asym_id_2; char * atom_site_label_asym_id_3; char * atom_site_label_asym_id_4; char * atom_site_label_atom_id_1; char * atom_site_label_atom_id_2; char * atom_site_label_atom_id_3; char * atom_site_label_atom_id_4; char * atom_site_label_comp_id_1; char * atom_site_label_comp_id_2; char * atom_site_label_comp_id_3; char * atom_site_label_comp_id_4; char * atom_site_label_seq_id_1; char * atom_site_label_seq_id_2; char * atom_site_label_seq_id_3; char * atom_site_label_seq_id_4; int model_id; char * site_symmetry_1; char * site_symmetry_2; char * site_symmetry_3; char * site_symmetry_4; float value_esd; float value; }NDB_VIRTUAL_TORSION; typedef struct { char * atom_site_auth_asym_id_1; char * atom_site_auth_asym_id_2; char * atom_site_auth_atom_id_1; char * atom_site_auth_atom_id_2; char * atom_site_auth_comp_id_1; char * atom_site_auth_comp_id_2; char * atom_site_auth_seq_id_1; char * atom_site_auth_seq_id_2; char * atom_site_id_1; char * atom_site_id_2; char * atom_site_label_alt_id_1; char * atom_site_label_alt_id_2; char * atom_site_label_asym_id_1; char * atom_site_label_asym_id_2; char * atom_site_label_atom_id_1; char * atom_site_label_atom_id_2; char * atom_site_label_comp_id_1; char * atom_site_label_comp_id_2; char * atom_site_label_seq_id_1; char * atom_site_label_seq_id_2; float dist_esd; float dist; int model_id; char * site_symmetry_1; char * site_symmetry_2; }NDB_VIRTUAL_BOND; typedef struct { char * atom_site_auth_asym_id_1; char * atom_site_auth_asym_id_2; char * atom_site_auth_asym_id_3; char * atom_site_auth_atom_id_1; char * atom_site_auth_atom_id_2; char * atom_site_auth_atom_id_3; char * atom_site_auth_comp_id_1; char * atom_site_auth_comp_id_2; char * atom_site_auth_comp_id_3; char * atom_site_auth_seq_id_1; char * atom_site_auth_seq_id_2; char * atom_site_auth_seq_id_3; char * atom_site_id_1; char * atom_site_id_2; char * atom_site_id_3; char * atom_site_label_alt_id_1; char * atom_site_label_alt_id_2; char * atom_site_label_alt_id_3; char * atom_site_label_asym_id_1; char * atom_site_label_asym_id_2; char * atom_site_label_asym_id_3; char * atom_site_label_atom_id_1; char * atom_site_label_atom_id_2; char * atom_site_label_atom_id_3; char * atom_site_label_comp_id_1; char * atom_site_label_comp_id_2; char * atom_site_label_comp_id_3; char * atom_site_label_seq_id_1; char * atom_site_label_seq_id_2; char * atom_site_label_seq_id_3; int model_id; char * site_symmetry_1; char * site_symmetry_2; char * site_symmetry_3; float value_esd; float value; }NDB_VIRTUAL_ANGLE; typedef struct { char * entry_id; char * flag_id; char * flag_value; }NDB_SUMMARY_FLAGS; typedef struct { char * auth_asym_id; char * auth_seq_id; float c1_c2_c3_c4; float c1_c2_c3; float c1_c2; float c1_n1_9_c2_4; float c1_n1_9_c6_8; float c1_n9_1; float c2_c1_n1_9; float c2_c3_c4_o4; float c2_c3_c4; float c2_c3_o3; float c2_c3; float c3_c4_o4_c1; float c3_c4_o4; float c3_c4; float c3_o3_p_o5; float c3_o3_p; float c3_o3; float c4_c3_o3_p; float c4_c3_o3; float c4_o4_c1_c2; float c4_o4_c1_n1_9; float c4_o4_c1; float c4_o4; float c5_c4_c3_c2; float c5_c4_c3_o3; float c5_c4_c3; float c5_c4_o4; float c5_c4; int id; char * label_asym_id; char * label_comp_id; char * label_seq_id; float maxtorsion; int model_id; float n1_c2; float n1_c6; float n9_c4; float n9_c8; char * neighbor_comp_id_3prime; char * neighbor_comp_id_5prime; float next_c3_o3_p_o5; float next_c4_c3_o3_p; float next_c4_o4_c1_n1_9; float next_c5_c4_c3_o3; float next_label_comp_id; float next_label_seq_id; float next_o3_p_o5_c5; float next_o4_c1_n1_9_c2_4; float next_o5_c5_c4_c3; float next_p_o5_c5_c4; float o1p_p_o2p; float o3_c3_c2_o2; float o3_p_o5_c5; float o3_p_o5; float o3_p; float o4_c1_c2_c3; float o4_c1_c2; float o4_c1_n1_9_c2_4; float o4_c1_n1_9_c6_8; float o4_c1_n1_9; float o4_c1; float o4_c4_c3_o3; float o5_c5_c4_c3; float o5_c5_c4_o4; float o5_c5_c4; float o5_c5; float p_o1p; float p_o2p; float p_o5_c5_c4; float p_o5_c5; float p_o5; float pseudorot; }NDB_SUGAR_PHOSPHATE_GEOMETRY; typedef struct { float helical_rise; float helical_twist; char * i_PDB_ins_code_1; char * i_PDB_ins_code_2; char * i_auth_asym_id_1; char * i_auth_asym_id_2; char * i_auth_seq_id_1; char * i_auth_seq_id_2; char * i_label_asym_id_1; char * i_label_asym_id_2; char * i_label_comp_id_1; char * i_label_comp_id_2; char * i_label_seq_id_1; char * i_label_seq_id_2; char * i_symmetry_1; char * i_symmetry_2; float inclination; char * j_PDB_ins_code_1; char * j_PDB_ins_code_2; char * j_auth_asym_id_1; char * j_auth_asym_id_2; char * j_auth_seq_id_1; char * j_auth_seq_id_2; char * j_label_asym_id_1; char * j_label_asym_id_2; char * j_label_comp_id_1; char * j_label_comp_id_2; char * j_label_seq_id_1; char * j_label_seq_id_2; char * j_symmetry_1; char * j_symmetry_2; char * model_number; float rise; float roll; float shift; float slide; char * step_name; int step_number; float tilt; float tip; float twist; float x_displacement; float y_displacement; }NDB_STRUCT_NA_BASE_PAIR_STEP; typedef struct { float buckle; int hbond_type_12; int hbond_type_28; char * i_PDB_ins_code; char * i_auth_asym_id; char * i_auth_seq_id; char * i_label_asym_id; char * i_label_comp_id; char * i_label_seq_id; char * i_symmetry; char * j_PDB_ins_code; char * j_auth_asym_id; char * j_auth_seq_id; char * j_label_asym_id; char * j_label_comp_id; char * j_label_seq_id; char * j_symmetry; char * model_number; float opening; char * pair_name; int pair_number; float propel; float shear; float stagger; float stretch; }NDB_STRUCT_NA_BASE_PAIR; typedef struct { char * entry_id; int feature_count; char * feature; }NDB_STRUCT_FEATURE_NA; typedef struct { char * entry_id; int feature_count; char * feature; }NDB_STRUCT_CONF_NA; typedef struct { float angle_out_of_plane; char * auth_asym_id; char * auth_seq_id; int id; char * label_alt_id_u; char * label_alt_id_v; char * label_alt_id_w; char * label_alt_id; char * label_asym_id; char * label_atom_id_u; char * label_atom_id_v; char * label_atom_id_w; char * label_atom_id; char * label_comp_id; char * label_seq_id; int model_id; float volume3; }NDB_STEREOCHEMISTRY; typedef struct { char * auth_asym_id; char * label_asym_id; int pattern_count; char * sequence_pattern; }NDB_SEQUENCE_PATTERN; typedef struct { char * entry_id; int num_angles_base; int num_angles_phosphate; int num_angles_sugar; int num_angles; int num_bonds_base; int num_bonds_phosphate; int num_bonds_sugar; int num_bonds; float rms_angles_base; float rms_angles_phosphate; float rms_angles_sugar; float rms_angles; float rms_bonds_base; float rms_bonds_phosphate; float rms_bonds_sugar; float rms_bonds; }NDB_RMS_DEVS_COVALENT; typedef struct { char * auth_asym_id; char * auth_seq_id; int id; char * label_asym_id; char * label_comp_id; char * label_seq_id; int model_id; int num_angles; int num_bonds; float rms_angles; float rms_bonds; }NDB_RMS_DEVS_COV_BY_MONOMER; typedef struct { char * coord_section; }NDB_ORIGINAL_NDB_COORDINATES; typedef struct { char * conformation_type; char * entry_id; char * special_feature; char * strand_description; }NDB_NA_STRUCT_KEYWDS; typedef struct { char * entity_id; char * type; }NDB_ENTITY_POLY_NA_TYPE; typedef struct { char * entity_id; char * feature; }NDB_ENTITY_POLY_NA_NONSTANDARD; typedef struct { char * begin_mon_id; int begin_seq_num; char * end_mon_id; int end_seq_num; char * entity_id; char * id; }NDB_ENTITY_POLY_DOMAIN; typedef struct { char * bind_mode_id; char * type; }NDB_ENTITY_FUNC_STRUCTURAL; typedef struct { char * bind_mode_id; char * type; }NDB_ENTITY_FUNC_REGULATORY; typedef struct { char * bind_mode_id; char * type; }NDB_ENTITY_FUNC_OTHER; typedef struct { char * bind_mode_id; char * type; }NDB_ENTITY_FUNC_ENZYME; typedef struct { char * domain_id; char * entity_id; char * id; char * protein_binds_to; char * type; }NDB_ENTITY_FUNC_BIND_MODE; typedef struct { char * entry_id; int page_id; char * page_name; }NDB_ATLAS; typedef struct { char * subterm; char * term; char * type; }JOURNAL_INDEX; typedef struct { char * coden_ASTM; char * coden_Cambridge; char * coeditor_address; char * coeditor_code; char * coeditor_email; char * coeditor_fax; char * coeditor_name; char * coeditor_notes; char * coeditor_phone; char * data_validation_number; char * date_accepted; char * date_from_coeditor; char * date_printers_final; char * date_printers_first; char * date_proofs_in; char * date_proofs_out; char * date_recd_copyright; char * date_recd_electronic; char * date_recd_hard_copy; char * date_to_coeditor; char * entry_id; char * issue; char * language; char * name_full; char * page_first; char * page_last; char * paper_category; char * suppl_publ_number; char * suppl_publ_pages; char * techeditor_address; char * techeditor_code; char * techeditor_email; char * techeditor_fax; char * techeditor_name; char * techeditor_notes; char * techeditor_phone; char * volume; char * year; }JOURNAL; typedef struct { char * atom_site_auth_asym_id_1; char * atom_site_auth_asym_id_2; char * atom_site_auth_asym_id_3; char * atom_site_auth_asym_id_4; char * atom_site_auth_atom_id_1; char * atom_site_auth_atom_id_2; char * atom_site_auth_atom_id_3; char * atom_site_auth_atom_id_4; char * atom_site_auth_comp_id_1; char * atom_site_auth_comp_id_2; char * atom_site_auth_comp_id_3; char * atom_site_auth_comp_id_4; char * atom_site_auth_seq_id_1; char * atom_site_auth_seq_id_2; char * atom_site_auth_seq_id_3; char * atom_site_auth_seq_id_4; char * atom_site_id_1; char * atom_site_id_2; char * atom_site_id_3; char * atom_site_id_4; char * atom_site_label_alt_id_1; char * atom_site_label_alt_id_2; char * atom_site_label_alt_id_3; char * atom_site_label_alt_id_4; char * atom_site_label_asym_id_1; char * atom_site_label_asym_id_2; char * atom_site_label_asym_id_3; char * atom_site_label_asym_id_4; char * atom_site_label_atom_id_1; char * atom_site_label_atom_id_2; char * atom_site_label_atom_id_3; char * atom_site_label_atom_id_4; char * atom_site_label_comp_id_1; char * atom_site_label_comp_id_2; char * atom_site_label_comp_id_3; char * atom_site_label_comp_id_4; char * atom_site_label_seq_id_1; char * atom_site_label_seq_id_2; char * atom_site_label_seq_id_3; char * atom_site_label_seq_id_4; char * pdbx_PDB_model_num; char * pdbx_atom_site_PDB_ins_code_1; char * pdbx_atom_site_PDB_ins_code_2; char * pdbx_atom_site_PDB_ins_code_3; char * pdbx_atom_site_PDB_ins_code_4; char * publ_flag; char * site_symmetry_1; char * site_symmetry_2; char * site_symmetry_3; char * site_symmetry_4; float value_esd; float value; }GEOM_TORSION; typedef struct { float angle_DHA_esd; float angle_DHA; char * atom_site_auth_asym_id_A; char * atom_site_auth_asym_id_D; char * atom_site_auth_asym_id_H; char * atom_site_auth_atom_id_A; char * atom_site_auth_atom_id_D; char * atom_site_auth_atom_id_H; char * atom_site_auth_comp_id_A; char * atom_site_auth_comp_id_D; char * atom_site_auth_comp_id_H; char * atom_site_auth_seq_id_A; char * atom_site_auth_seq_id_D; char * atom_site_auth_seq_id_H; char * atom_site_id_A; char * atom_site_id_D; char * atom_site_id_H; char * atom_site_label_alt_id_A; char * atom_site_label_alt_id_D; char * atom_site_label_alt_id_H; char * atom_site_label_asym_id_A; char * atom_site_label_asym_id_D; char * atom_site_label_asym_id_H; char * atom_site_label_atom_id_A; char * atom_site_label_atom_id_D; char * atom_site_label_atom_id_H; char * atom_site_label_comp_id_A; char * atom_site_label_comp_id_D; char * atom_site_label_comp_id_H; char * atom_site_label_seq_id_A; char * atom_site_label_seq_id_D; char * atom_site_label_seq_id_H; float dist_DA_esd; float dist_DA; float dist_DH_esd; float dist_DH; float dist_HA_esd; float dist_HA; char * publ_flag; char * site_symmetry_A; char * site_symmetry_D; char * site_symmetry_H; }GEOM_HBOND; typedef struct { char * atom_site_auth_asym_id_1; char * atom_site_auth_asym_id_2; char * atom_site_auth_atom_id_1; char * atom_site_auth_atom_id_2; char * atom_site_auth_comp_id_1; char * atom_site_auth_comp_id_2; char * atom_site_auth_seq_id_1; char * atom_site_auth_seq_id_2; char * atom_site_id_1; char * atom_site_id_2; char * atom_site_label_alt_id_1; char * atom_site_label_alt_id_2; char * atom_site_label_asym_id_1; char * atom_site_label_asym_id_2; char * atom_site_label_atom_id_1; char * atom_site_label_atom_id_2; char * atom_site_label_comp_id_1; char * atom_site_label_comp_id_2; char * atom_site_label_seq_id_1; char * atom_site_label_seq_id_2; float dist_esd; float dist; char * pdbx_PDB_model_num; char * pdbx_atom_site_PDB_ins_code_1; char * pdbx_atom_site_PDB_ins_code_2; char * publ_flag; char * site_symmetry_1; char * site_symmetry_2; }GEOM_CONTACT; typedef struct { char * atom_site_auth_asym_id_1; char * atom_site_auth_asym_id_2; char * atom_site_auth_atom_id_1; char * atom_site_auth_atom_id_2; char * atom_site_auth_comp_id_1; char * atom_site_auth_comp_id_2; char * atom_site_auth_seq_id_1; char * atom_site_auth_seq_id_2; char * atom_site_id_1; char * atom_site_id_2; char * atom_site_label_alt_id_1; char * atom_site_label_alt_id_2; char * atom_site_label_asym_id_1; char * atom_site_label_asym_id_2; char * atom_site_label_atom_id_1; char * atom_site_label_atom_id_2; char * atom_site_label_comp_id_1; char * atom_site_label_comp_id_2; char * atom_site_label_seq_id_1; char * atom_site_label_seq_id_2; float dist_esd; float dist; char * pdbx_PDB_model_num; char * pdbx_atom_site_PDB_ins_code_1; char * pdbx_atom_site_PDB_ins_code_2; char * publ_flag; char * site_symmetry_1; char * site_symmetry_2; }GEOM_BOND; typedef struct { char * atom_site_auth_asym_id_1; char * atom_site_auth_asym_id_2; char * atom_site_auth_asym_id_3; char * atom_site_auth_atom_id_1; char * atom_site_auth_atom_id_2; char * atom_site_auth_atom_id_3; char * atom_site_auth_comp_id_1; char * atom_site_auth_comp_id_2; char * atom_site_auth_comp_id_3; char * atom_site_auth_seq_id_1; char * atom_site_auth_seq_id_2; char * atom_site_auth_seq_id_3; char * atom_site_id_1; char * atom_site_id_2; char * atom_site_id_3; char * atom_site_label_alt_id_1; char * atom_site_label_alt_id_2; char * atom_site_label_alt_id_3; char * atom_site_label_asym_id_1; char * atom_site_label_asym_id_2; char * atom_site_label_asym_id_3; char * atom_site_label_atom_id_1; char * atom_site_label_atom_id_2; char * atom_site_label_atom_id_3; char * atom_site_label_comp_id_1; char * atom_site_label_comp_id_2; char * atom_site_label_comp_id_3; char * atom_site_label_seq_id_1; char * atom_site_label_seq_id_2; char * atom_site_label_seq_id_3; char * pdbx_PDB_model_num; char * pdbx_atom_site_PDB_ins_code_1; char * pdbx_atom_site_PDB_ins_code_2; char * pdbx_atom_site_PDB_ins_code_3; char * publ_flag; char * site_symmetry_1; char * site_symmetry_2; char * site_symmetry_3; float value_esd; float value; }GEOM_ANGLE; typedef struct { char * details; char * entry_id; }GEOM; typedef struct { char * conc; char * crystal_id; char * details; char * id; char * name; char * sol_id; char * volume; }EXPTL_CRYSTAL_GROW_COMP; typedef struct { char * apparatus; char * atmosphere; char * crystal_id; char * details; char * method_ref; char * method; float pH; char * pdbx_details; char * pdbx_pH_range; float pressure_esd; float pressure; char * seeding_ref; char * seeding; char * temp_details; float temp_esd; float temp; char * time; }EXPTL_CRYSTAL_GROW; typedef struct { char * crystal_id; float diffr_chi; float diffr_kappa; float diffr_phi; float diffr_psi; int index_h; int index_k; int index_l; float perp_dist; }EXPTL_CRYSTAL_FACE; typedef struct { int F_000; char * colour; float density_Matthews; float density_diffrn; float density_meas_temp; float density_meas; char * density_method; float density_percent_sol; char * description; int id; char * pdbx_crystal_image_format; char * pdbx_crystal_image_url; char * preparation; float size_max; float size_mid; float size_min; float size_rad; float pdbx_mosaicity; float pdbx_mosaicity_esd; }EXPTL_CRYSTAL; typedef struct { float absorpt_coefficient_mu; float absorpt_correction_T_max; float absorpt_correction_T_min; char * absorpt_correction_type; char * absorpt_process_details; int crystals_number; char * details; char * entry_id; char * method_details; char * method; }EXPTL; typedef struct { char * details; char * entry_id; char * id; }ENTRY_LINK; typedef struct { char * id; }ENTRY; typedef struct { char * common_name; char * details; char * entity_id; char * genus; char * pdbx_atcc; char * pdbx_cell_line; char * pdbx_cellular_location; char * pdbx_cell; char * pdbx_fragment; char * pdbx_organelle; char * pdbx_organism_scientific; char * pdbx_organ; char * pdbx_plasmid_details; char * pdbx_plasmid_name; char * pdbx_secretion; char * pdbx_variant; char * species; char * strain; char * tissue_fraction; char * tissue; }ENTITY_SRC_NAT; typedef struct { char * entity_id; char * expression_system_id; char * gene_src_common_name; char * gene_src_details; char * gene_src_dev_stage; char * gene_src_genus; char * gene_src_species; char * gene_src_strain; char * gene_src_tissue_fraction; char * gene_src_tissue; char * host_org_common_name; char * host_org_details; char * host_org_genus; char * host_org_species; char * host_org_strain; char * pdbx_description; char * pdbx_gene_src_atcc; char * pdbx_gene_src_cell_line; char * pdbx_gene_src_cellular_location; char * pdbx_gene_src_cell; char * pdbx_gene_src_fragment; char * pdbx_gene_src_gene; char * pdbx_gene_src_organelle; char * pdbx_gene_src_organ; char * pdbx_gene_src_plasmid_name; char * pdbx_gene_src_plasmid; char * pdbx_gene_src_scientific_name; char * pdbx_gene_src_variant; char * pdbx_host_org_atcc; char * pdbx_host_org_cell_line; char * pdbx_host_org_cellular_location; char * pdbx_host_org_cell; char * pdbx_host_org_culture_collection; char * pdbx_host_org_gene; char * pdbx_host_org_organelle; char * pdbx_host_org_organ; char * pdbx_host_org_scientific_name; char * pdbx_host_org_strain; char * pdbx_host_org_tissue_fraction; char * pdbx_host_org_tissue; char * pdbx_host_org_variant; char * pdbx_host_org_vector_type; char * pdbx_host_org_vector; char * plasmid_details; char * plasmid_name; char * start_construct_id; }ENTITY_SRC_GEN; typedef struct { char * entity_id; char * hetero; char * mon_id; int num; }ENTITY_POLY_SEQ; typedef struct { char * entity_id; char * nstd_chirality; char * nstd_linkage; char * nstd_monomer; int number_of_monomers; char * pdbx_seq_one_letter_code_can; char * pdbx_seq_one_letter_code; char * pdbx_strand_id; char * type_details; char * type; }ENTITY_POLY; typedef struct { char * entity_id; char * name; char * system; }ENTITY_NAME_SYS; typedef struct { char * entity_id; char * name; }ENTITY_NAME_COM; typedef struct { char * details; char * entity_id_1; char * entity_id_2; int entity_seq_num_1; int entity_seq_num_2; char * link_id; }ENTITY_LINK; typedef struct { char * entity_id; char * pdbx_ec; char * pdbx_fragment; char * pdbx_mutation; char * text; }ENTITY_KEYWORDS; typedef struct { char * details; float formula_weight; char * id; char * pdbx_description; char * pdbx_ec; char * pdbx_formula_weight_exptl_meth; float pdbx_formula_weight_exptl; char * pdbx_fragment; char * pdbx_modification; char * pdbx_mutation; float pdbx_number_of_molecules; char * pdbx_parent_entity_id; char * src_method; char * target_id; char * type; }ENTITY; typedef struct { float decay_; char * diffrn_id; int interval_count; float interval_time; int number; float scale_sigma; }DIFFRN_STANDARDS; typedef struct { char * code; char * diffrn_id; int index_h; int index_k; int index_l; }DIFFRN_STANDARD_REFLN; typedef struct { float current; char * details; char * diffrn_id; char * pdbx_synchrotron_beamline; char * pdbx_synchrotron_site; float power; char * size; char * source; char * target; char * type; float voltage; }DIFFRN_SOURCE; typedef struct { float I_net; char * code; }DIFFRN_SCALE_GROUP; typedef struct { float av_R_equivalents; float av_sigmaI_over_netI; char * diffrn_id; int limit_h_max; int limit_h_min; int limit_k_max; int limit_k_min; int limit_l_max; int limit_l_min; int number; char * reduction_process; float theta_max; float theta_min; float transf_matrix11; float transf_matrix12; float transf_matrix13; float transf_matrix21; float transf_matrix22; float transf_matrix23; float transf_matrix31; float transf_matrix32; float transf_matrix33; }DIFFRN_REFLNS; typedef struct { float angle_chi; float angle_kappa; float angle_omega; float angle_phi; float angle_psi; float angle_theta; char * attenuator_code; int counts_bg_1; int counts_bg_2; int counts_net; int counts_peak; int counts_total; float detect_slit_horiz; float detect_slit_vert; char * diffrn_id; float elapsed_time; char * id; int index_h; int index_k; int index_l; float intensity_net; float intensity_sigma; char * scale_group_code; char * scan_mode_backgd; char * scan_mode; float scan_rate; float scan_time_backgd; float scan_width; float sint_over_lambda; char * standard_code; float wavelength_id; float wavelength; }DIFFRN_REFLN; typedef struct { char * id; float wavelength; float wt; }DIFFRN_RADIATION_WAVELENGTH; typedef struct { char * collimation; char * diffrn_id; float filter_edge; float inhomogeneity; char * monochromator; char * pdbx_diffrn_protocol; char * pdbx_monochromatic_or_laue_m_l; char * pdbx_wavelength_list; char * pdbx_wavelength; float polarisn_norm; float polarisn_ratio; char * probe; char * type; float wavelength_id; char * xray_symbol; }DIFFRN_RADIATION; typedef struct { float angle_chi; float angle_kappa; float angle_omega; float angle_phi; float angle_psi; float angle_theta; char * diffrn_id; int index_h; int index_k; int index_l; }DIFFRN_ORIENT_REFLN; typedef struct { float UB11; float UB12; float UB13; float UB21; float UB22; float UB23; float UB31; float UB32; float UB33; char * diffrn_id; char * type; }DIFFRN_ORIENT_MATRIX; typedef struct { char * details; char * device_details; char * device_type; char * device; char * diffrn_id; char * method; char * specimen_support; }DIFFRN_MEASUREMENT; typedef struct { char * details; char * detector; char * diffrn_id; float dtime; char * pdbx_collection_date; char * type; }DIFFRN_DETECTOR; typedef struct { char * code; float scale; }DIFFRN_ATTENUATOR; typedef struct { char * ambient_environment; float ambient_pressure_esd; float ambient_pressure; char * ambient_temp_details; float ambient_temp_esd; float ambient_temp; char * crystal_id; char * crystal_support; char * crystal_treatment; char * details; char * id; }DIFFRN; typedef struct { char * details; char * id; float vector1; float vector2; float vector3; }DATABASE_PDB_TVECT; typedef struct { char * details; int rev_num; char * type; }DATABASE_PDB_REV_RECORD; typedef struct { char * author_name; char * date_original; char * date; int mod_type; int num; char * replaced_by; char * replaces; char * status; }DATABASE_PDB_REV; typedef struct { int id; char * text; }DATABASE_PDB_REMARK; typedef struct { char * entry_id; float origx11; float origx12; float origx13; float origx21; float origx22; float origx23; float origx31; float origx32; float origx33; float origx_vector1; float origx_vector2; float origx_vector3; float scale11; float scale12; float scale13; float scale21; float scale22; float scale23; float scale31; float scale32; float scale33; float scale_vector1; float scale_vector2; float scale_vector3; }DATABASE_PDB_MATRIX; typedef struct { int id; char * text; }DATABASE_PDB_CAVEAT; typedef struct { char * database_code; char * database_id; }DATABASE_2; typedef struct { char * code_CAS; char * code_CSD; char * code_ICSD; char * code_MDF; char * code_NBS; char * code_PDF; char * entry_id; char * journal_ASTM; char * journal_CSD; }DATABASE; typedef struct { char cell_refinement[80]; char data_collection[80]; char data_reduction[80]; char entry_id[80]; char molecular_graphics[80]; char pdbx_data_reduction_ds[80]; char pdbx_data_reduction_ii[80]; char pdbx_structure_refinement_method[80]; char publication_material[80]; char structure_refinement[80]; char pdbx_density_modification[80]; char structure_solution[80]; }COMPUTING; typedef struct { char * citation_id; char * name; int ordinal; }CITATION_EDITOR; typedef struct { char * citation_id; char * name; int ordinal; }CITATION_AUTHOR; typedef struct { char * abstract_id_CAS; char * abstract; char * book_id_ISBN; char * book_publisher_city; char * book_publisher; char * book_title; char * coordinate_linkage; char * country; int database_id_Medline; char * details; char * id; char * journal_abbrev; char * journal_full; char * journal_id_ASTM; char * journal_id_CSD; char * journal_id_ISSN; char * journal_issue; char * journal_volume; char * language; char * page_first; char * page_last; int pdbx_database_id_PubMed; char * title; int year; }CITATION; typedef struct { char * analytical; char * entry_id; char * iupac; char * moiety; char * structural; char * sum; float weight_meas; float weight; }CHEMICAL_FORMULA; typedef struct { char * atom_1; char * atom_2; char * type; }CHEMICAL_CONN_BOND; typedef struct { int NCA; int NH; int charge; float display_x; float display_y; int number; char * type_symbol; }CHEMICAL_CONN_ATOM; typedef struct { char * compound_source; char * entry_id; float melting_point; char * name_common; char * name_mineral; char * name_structure_type; char * name_systematic; }CHEMICAL; typedef struct { float angle_esd; float angle; float dist_esd; float dist; char * tor_id; }CHEM_LINK_TOR_VALUE; typedef struct { char * atom_1_comp_id; char * atom_2_comp_id; char * atom_3_comp_id; char * atom_4_comp_id; char * atom_id_1; char * atom_id_2; char * atom_id_3; char * atom_id_4; char * id; char * link_id; }CHEM_LINK_TOR; typedef struct { char * atom_comp_id; char * atom_id; char * plane_id; }CHEM_LINK_PLANE_ATOM; typedef struct { char * id; char * link_id; int number_atoms_all; int number_atoms_nh; }CHEM_LINK_PLANE; typedef struct { char * atom_comp_id; char * atom_id; char * chir_id; float dev; }CHEM_LINK_CHIR_ATOM; typedef struct { char * atom_comp_id; char * atom_config; char * atom_id; char * id; char * link_id; int number_atoms_all; int number_atoms_nh; char * volume_flag; float volume_three_esd; float volume_three; }CHEM_LINK_CHIR; typedef struct { char * atom_1_comp_id; char * atom_2_comp_id; char * atom_id_1; char * atom_id_2; char * link_id; float value_dist_esd; float value_dist; char * value_order; }CHEM_LINK_BOND; typedef struct { char * atom_1_comp_id; char * atom_2_comp_id; char * atom_3_comp_id; char * atom_id_1; char * atom_id_2; char * atom_id_3; char * link_id; float value_angle_esd; float value_angle; float value_dist_esd; float value_dist; }CHEM_LINK_ANGLE; typedef struct { char * details; char * id; }CHEM_LINK; typedef struct { float angle_esd; float angle; char * comp_id; float dist_esd; float dist; char * tor_id; }CHEM_COMP_TOR_VALUE; typedef struct { char * atom_id_1; char * atom_id_2; char * atom_id_3; char * atom_id_4; char * comp_id; char * id; }CHEM_COMP_TOR; typedef struct { char * atom_id; char * comp_id; float dist_esd; char * plane_id; }CHEM_COMP_PLANE_ATOM; typedef struct { char * comp_id; char * id; int number_atoms_all; int number_atoms_nh; }CHEM_COMP_PLANE; typedef struct { char * details; char * link_id; char * type_comp_1; char * type_comp_2; }CHEM_COMP_LINK; typedef struct { char * atom_id; char * chir_id; char * comp_id; float dev; }CHEM_COMP_CHIR_ATOM; typedef struct { char * atom_config; char * atom_id; char * comp_id; char * id; int number_atoms_all; int number_atoms_nh; char * volume_flag; float volume_three_esd; float volume_three; }CHEM_COMP_CHIR; typedef struct { char * atom_id_1; char * atom_id_2; char * comp_id; float value_dist_esd; float value_dist; char * value_order; }CHEM_COMP_BOND; typedef struct { char * alt_atom_id; char * atom_id; int charge; char * comp_id; float model_Cartn_x_esd; float model_Cartn_x; float model_Cartn_y_esd; float model_Cartn_y; float model_Cartn_z_esd; float model_Cartn_z; float partial_charge; char * substruct_code; char * type_symbol; }CHEM_COMP_ATOM; typedef struct { char * atom_id_1; char * atom_id_2; char * atom_id_3; char * comp_id; float value_angle_esd; float value_angle; float value_dist_esd; float value_dist; }CHEM_COMP_ANGLE; typedef struct { float formula_weight; char * formula; char * id; char * model_details; char * model_erf; char * model_source; char * mon_nstd_class; char * mon_nstd_details; char * mon_nstd_flag; char * mon_nstd_parent_comp_id; char * mon_nstd_parent; char * name; int number_atoms_all; int number_atoms_nh; char * one_letter_code; int pdbx_component_no; char * pdbx_modification_details; char * pdbx_synonyms; char * three_letter_code; char * type; }CHEM_COMP; typedef struct { int index_h; int index_k; int index_l; float theta; }CELL_MEASUREMENT_REFLN; typedef struct { char * entry_id; float pressure_esd; float pressure; char * radiation; int reflns_used; float temp_esd; float temp; float theta_max; float theta_min; float wavelength; }CELL_MEASUREMENT; typedef struct { int Z_PDB; float angle_alpha_esd; float angle_alpha; float angle_beta_esd; float angle_beta; float angle_gamma_esd; float angle_gamma; char * details; char entry_id[80]; int formula_units_Z; float length_a_esd; float length_a; float length_b_esd; float length_b; float length_c_esd; float length_c; char pdbx_unique_axis[80]; float volume_esd; float volume; }CELL; typedef struct { char * address; char * email; char * fax; char * name; char * phone; }AUDIT_CONTACT_AUTHOR; typedef struct { char * dict_location; char * dict_name; char * dict_version; }AUDIT_CONFORM; typedef struct { char * address; char * name; }AUDIT_AUTHOR; typedef struct { char * creation_date; char * creation_method; char * revision_id; char * update_record; }AUDIT; typedef struct { float analytical_mass_percent; char * description; int number_in_cell; int oxidation_number; float radius_bond; float radius_contact; float scat_Cromer_Mann_a1; float scat_Cromer_Mann_a2; float scat_Cromer_Mann_a3; float scat_Cromer_Mann_a4; float scat_Cromer_Mann_b1; float scat_Cromer_Mann_b2; float scat_Cromer_Mann_b3; float scat_Cromer_Mann_b4; float scat_Cromer_Mann_c; float scat_dispersion_imag; float scat_dispersion_real; char * scat_length_neutron; char * scat_source; char * scat_versus_stol_list; char * symbol; }ATOM_TYPE; typedef struct { char * id; char * text; }ATOM_SITES_FOOTNOTE; typedef struct { char * alt_id; char * ens_id; }ATOM_SITES_ALT_GEN; typedef struct { char * details; char * id; }ATOM_SITES_ALT_ENS; typedef struct { char * details; char * id; }ATOM_SITES_ALT; typedef struct { float Cartn_transf_matrix11; float Cartn_transf_matrix12; float Cartn_transf_matrix13; float Cartn_transf_matrix21; float Cartn_transf_matrix22; float Cartn_transf_matrix23; float Cartn_transf_matrix31; float Cartn_transf_matrix32; float Cartn_transf_matrix33; float Cartn_transf_vector1; float Cartn_transf_vector2; float Cartn_transf_vector3; char * Cartn_transform_axes; char * entry_id; float fract_transf_matrix11; float fract_transf_matrix12; float fract_transf_matrix13; float fract_transf_matrix21; float fract_transf_matrix22; float fract_transf_matrix23; float fract_transf_matrix31; float fract_transf_matrix32; float fract_transf_matrix33; float fract_transf_vector1; float fract_transf_vector2; float fract_transf_vector3; char * solution_hydrogens; char * solution_primary; char * solution_secondary; }ATOM_SITES; typedef struct { float B11_esd; float B11; float B12_esd; float B12; float B13_esd; float B13; float B22_esd; float B22; float B23_esd; float B23; float B33_esd; float B33; float U11_esd; float U11; float U12_esd; float U12; float U13_esd; float U13; float U22_esd; float U22; float U23_esd; float U23; float U33_esd; float U33; char * id; char * pdbx_PDB_ins_code; char * pdbx_auth_alt_id; char * pdbx_auth_asym_id; char * pdbx_auth_atom_id; char * pdbx_auth_comp_id; char * pdbx_auth_seq_id; char * pdbx_label_alt_id; char * pdbx_label_asym_id; char * pdbx_label_atom_id; char * pdbx_label_comp_id; char * pdbx_label_seq_id; float ratio; char * type_symbol; }ATOM_SITE_ANISOTROP; typedef struct { float resol_H, resol_H_shell[NBIN], resol_L, resol_L_shell[NBIN]; float comp, comp_shell[NBIN], Rmerge, Rmerge_shell[NBIN]; float Rsym, Rsym_shell[NBIN]; float chi2, chi2_shell[NBIN], I_over_sI, I_over_sI_shell[NBIN]; float redundancy, redundancy_shell[NBIN], mosaicity; float a, b, c, alpha, beta, gamma; int nrefl, nrefl_shell[NBIN], unique_nrefl, unique_nrefl_shell[NBIN]; int nbin, nset, space_gp_num, reject, reject_shell[NBIN]; char id[80], space_gp[80]; }REFLNS_SF; typedef struct { int crystal_id ; float xbeam; float xbeam_esd; float ybeam; float ybeam_esd ; float crysz_beam; float crysz_beam_esd; float crysy_vertical; float crysy_vertical_esd; float crysx_spindle; float crysx_spindle_esd; float crystal_to_detector_distance; float crystal_to_detector_distance_esd; float crossfire_y; float crossfire_y_esd; float crossfire_x; float crossfire_x_esd; float crossfire_xy; float crossfire_xy_esd; }PDBX_CRYSTAL_ALIGNMENT;