data_SMS20050 # _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 1.0675 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _audit_author.address _audit_author.name _audit_author.pdbx_ordinal ? 'Morton, C.J.' 1 ? 'Hughes, R.A.' 2 # _exptl.absorpt_coefficient_mu ? _exptl.absorpt_correction_T_max ? _exptl.absorpt_correction_T_min ? _exptl.absorpt_correction_type ? _exptl.absorpt_process_details ? _exptl.crystals_number ? _exptl.details ? _exptl.entry_id SMS20050 _exptl.method 'SOLUTION NMR' _exptl.method_details ? # _pdbx_database_status.deposit_site BMRB _pdbx_database_status.entry_id SMS20050 _pdbx_database_status.process_site PDBJ _pdbx_database_status.SG_entry ? _pdbx_database_status.status_code HPUB _pdbx_database_status.status_code_mr HPUB _pdbx_database_status.status_code_sf ? # loop_ _pdbx_nmr_exptl.conditions_id _pdbx_nmr_exptl.experiment_id _pdbx_nmr_exptl.solution_id _pdbx_nmr_exptl.type 1 1 1 '2D 1H-1H TOCSY' 1 2 1 '2D DQF-COSY' 1 3 1 '2D 1H-1H ROESY' # _pdbx_nmr_exptl_sample.component D-PAKKR _pdbx_nmr_exptl_sample.concentration ? _pdbx_nmr_exptl_sample.concentration_range 2-5 _pdbx_nmr_exptl_sample.concentration_units mM _pdbx_nmr_exptl_sample.isotopic_labeling ? _pdbx_nmr_exptl_sample.solution_id 1 # _pdbx_nmr_exptl_sample_conditions.conditions_id 1 _pdbx_nmr_exptl_sample_conditions.ionic_strength ? _pdbx_nmr_exptl_sample_conditions.pH 5.2 _pdbx_nmr_exptl_sample_conditions.pressure ? _pdbx_nmr_exptl_sample_conditions.pressure_units ? _pdbx_nmr_exptl_sample_conditions.temperature 288 # _pdbx_nmr_refine.entry_id SMS20050 _pdbx_nmr_refine.method 'torsion angle dynamics' _pdbx_nmr_refine.details ? # _pdbx_nmr_representative.conformer_id 1 _pdbx_nmr_representative.entry_id SMS20050 _pdbx_nmr_representative.selection_criteria 'fewest violations' # _pdbx_nmr_sample_details.contents '2-5mM D-PAKKR; 90% H2O/10% D2O' _pdbx_nmr_sample_details.solution_id 1 _pdbx_nmr_sample_details.solvent_system '90% H2O/10% D2O' # _pdbx_nmr_spectrometer.field_strength 400 _pdbx_nmr_spectrometer.manufacturer Varian _pdbx_nmr_spectrometer.model INOVA _pdbx_nmr_spectrometer.spectrometer_id 1 _pdbx_nmr_spectrometer.type 'Varian INOVA' # _struct_keywords.entry_id SMS20050 _struct_keywords.pdbx_keywords 'DE NOVO PROTEIN, NEUROPEPTIDE' _struct_keywords.text 'Cyclic peptide, D-Proline, DE NOVO PROTEIN, NEUROPEPTIDE' # loop_ _pdbx_nmr_software.authors _pdbx_nmr_software.classification _pdbx_nmr_software.name _pdbx_nmr_software.version _pdbx_nmr_software.ordinal 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' processing NMRPipe ? 1 'Johnson, One Moon Scientific' 'data analysis' NMRView ? 2 'Guntert, Braun and Wuthrich' 'structure solution' DYANA ? 3 'Guntert, Braun and Wuthrich' refinement DYANA ? 4 # _pdbx_nmr_ensemble.average_constraint_violations_per_residue ? _pdbx_nmr_ensemble.average_constraints_per_residue ? _pdbx_nmr_ensemble.average_distance_constraint_violation ? _pdbx_nmr_ensemble.average_torsion_angle_constraint_violation ? _pdbx_nmr_ensemble.conformer_selection_criteria 'target function' _pdbx_nmr_ensemble.conformers_calculated_total_number 100 _pdbx_nmr_ensemble.conformers_submitted_total_number 1 _pdbx_nmr_ensemble.distance_constraint_violation_method ? _pdbx_nmr_ensemble.entry_id SMS20050 _pdbx_nmr_ensemble.maximum_distance_constraint_violation ? _pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation ? _pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation ? _pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation ? _pdbx_nmr_ensemble.representative_conformer 1 _pdbx_nmr_ensemble.torsion_angle_constraint_violation_method ? # _struct_ref.id 1 _struct_ref.db_name BMRB _struct_ref.db_code SMS20050 _struct_ref.pdbx_db_accession SMS20050 _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code PAKKR _struct_ref.pdbx_align_begin 1 _struct_ref.biol_id . # _database_PDB_rev.num ? _database_PDB_rev.date ? _database_PDB_rev.date_original 2008-10-13 _database_PDB_rev.status ? _database_PDB_rev.replaces ? _database_PDB_rev.mod_type ? # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code ? _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.seq_align_beg 1 _struct_ref_seq.pdbx_seq_align_beg_ins_code ? _struct_ref_seq.seq_align_end 5 _struct_ref_seq.pdbx_seq_align_end_ins_code ? _struct_ref_seq.pdbx_db_accession SMS20050 _struct_ref_seq.db_align_beg 1 _struct_ref_seq.db_align_end 5 _struct_ref_seq.pdbx_auth_seq_align_beg 1 _struct_ref_seq.pdbx_auth_seq_align_end 5 # _entry.id SMS20050 # _struct_biol.id 1 _struct_biol.details ? # _pdbx_version.entry_id SMS20050 _pdbx_version.revision_date 2010-09-28 _pdbx_version.major_version 3 _pdbx_version.minor_version 2 _pdbx_version.details 'compliance with PDB format V.3.20' # _pdbx_struct_assembly.id 1 _pdbx_struct_assembly.details author_defined_assembly _pdbx_struct_assembly.method_details ? _pdbx_struct_assembly.oligomeric_details monomeric _pdbx_struct_assembly.oligomeric_count 1 # _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1 _pdbx_struct_assembly_gen.asym_id_list A # _pdbx_struct_oper_list.id 1 _pdbx_struct_oper_list.type 'identity operation' _pdbx_struct_oper_list.name 1_555 _pdbx_struct_oper_list.symmetry_operation x,y,z _pdbx_struct_oper_list.matrix[1][1] 1.0000000000 _pdbx_struct_oper_list.matrix[1][2] 0.0000000000 _pdbx_struct_oper_list.matrix[1][3] 0.0000000000 _pdbx_struct_oper_list.vector[1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][2] 1.0000000000 _pdbx_struct_oper_list.matrix[2][3] 0.0000000000 _pdbx_struct_oper_list.vector[2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][1] 0.0000000000 _pdbx_struct_oper_list.matrix[3][2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][3] 1.0000000000 _pdbx_struct_oper_list.vector[3] 0.0000000000 # _atom_sites.entry_id SMS20050 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 1.000000 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.000000 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 1.000000 _atom_sites.fract_transf_matrix[2][3] 0.000000 _atom_sites.fract_transf_matrix[3][1] 0.000000 _atom_sites.fract_transf_matrix[3][2] 0.000000 _atom_sites.fract_transf_matrix[3][3] 1.000000 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # _citation.id primary _citation.title 'Design of a conformationally defined and proteolytically stable circular mimetic of brain-derived neurotrophic factor' _citation.journal_abbrev J.Biol.Chem. _citation.journal_volume 283 _citation.page_first 33375 _citation.page_last 33383 _citation.year 2008 _citation.journal_id_ASTM JBCHA3 _citation.country US _citation.journal_id_ISSN 0021-9258 _citation.journal_id_CSD 0071 _citation.book_publisher ? _citation.pdbx_database_id_PubMed 18809686 _citation.pdbx_database_id_DOI 10.1074/jbc.M802789200 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Fletcher, J.M.' 1 primary 'Morton, C.J.' 2 primary 'Zwar, R.A.' 3 primary 'Murray, S.S.' 4 primary ;O'Leary, P.D. ; 5 primary 'Hughes, R.A.' 6 # _database_2.database_id BMRB _database_2.database_code SMS20050 # _entity.id 1 _entity.type polymer _entity.src_method syn _entity.pdbx_description D-PAKKR _entity.formula_weight 601.768 _entity.pdbx_number_of_molecules 1 _entity.details 'A cyclic pentapeptide mimic of BDNF' # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 DPR n 1 2 ALA n 1 3 LYS n 1 4 LYS n 1 5 ARG n # _entity_poly.entity_id 1 _entity_poly.type polypeptide(L) _entity_poly.nstd_linkage no _entity_poly.nstd_monomer yes _entity_poly.pdbx_seq_one_letter_code (DPR)AKKR _entity_poly.pdbx_seq_one_letter_code_can PAKKR # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.hetero A 1 1 DPR 1 1 1 DPR DPR A . n A 1 2 ALA 2 2 2 ALA ALA A . n A 1 3 LYS 3 3 3 LYS LYS A . n A 1 4 LYS 4 4 4 LYS LYS A . n A 1 5 ARG 5 5 5 ARG ARG A . n # _pdbx_entity_src_syn.entity_id 1 _pdbx_entity_src_syn.organism_scientific ? _pdbx_entity_src_syn.organism_common_name ? _pdbx_entity_src_syn.ncbi_taxonomy_id ? _pdbx_entity_src_syn.details 'solid-phase synthesis' # _struct.entry_id SMS20050 _struct.title 'NMR structure of D-PAKKR, A cyclic pentapeptide mimic of BDNF' _struct.pdbx_descriptor D-PAKKR _struct.pdbx_model_details ? _struct.pdbx_CASP_flag ? _struct.pdbx_model_type_details ? # _struct_asym.id A _struct_asym.pdbx_blank_PDB_chainid_flag N _struct_asym.pdbx_modified N _struct_asym.entity_id 1 _struct_asym.details ? # loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.pdbx_PDB_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.pdbx_ptnr1_label_alt_id _struct_conn.pdbx_ptnr1_PDB_ins_code _struct_conn.pdbx_ptnr1_standard_comp_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.pdbx_ptnr2_label_alt_id _struct_conn.pdbx_ptnr2_PDB_ins_code _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.pdbx_ptnr3_label_atom_id _struct_conn.pdbx_ptnr3_label_seq_id _struct_conn.pdbx_ptnr3_label_comp_id _struct_conn.pdbx_ptnr3_label_asym_id _struct_conn.pdbx_ptnr3_label_alt_id _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.details _struct_conn.pdbx_dist_value covale1 covale ? A ARG 5 C ? ? ? 1_555 A DPR 1 N ? ? A ARG 5 A DPR 1 1_555 ? ? ? ? ? ? ? 1.362 covale2 covale ? A DPR 1 C ? ? ? 1_555 A ALA 2 N ? ? A DPR 1 A ALA 2 1_555 ? ? ? ? ? ? ? 1.325 # _struct_conn_type.id covale _struct_conn_type.criteria ? _struct_conn_type.reference ? # loop_ _atom_type.symbol N C O H # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight DPR 'D-peptide linking' . D-PROLINE ? 'C5 H9 N O2' 115.132 ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.094 LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.197 ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.210 # _pdbx_prerelease_seq.entity_id 1 _pdbx_prerelease_seq.seq_one_letter_code (DPR)AKKR # _pdbx_validate_torsion.id 1 _pdbx_validate_torsion.PDB_model_num 1 _pdbx_validate_torsion.auth_comp_id LYS _pdbx_validate_torsion.auth_asym_id A _pdbx_validate_torsion.auth_seq_id 3 _pdbx_validate_torsion.PDB_ins_code ? _pdbx_validate_torsion.phi -119.75 _pdbx_validate_torsion.psi -106.18 # _pdbx_struct_assembly_prop.biol_id ? _pdbx_struct_assembly_prop.type ? _pdbx_struct_assembly_prop.value ? _pdbx_struct_assembly_prop.details ? # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.Cartn_x_esd _atom_site.Cartn_y_esd _atom_site.Cartn_z_esd _atom_site.occupancy_esd _atom_site.B_iso_or_equiv_esd _atom_site.pdbx_formal_charge _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . DPR A 1 1 ? 1.360 0.000 0.000 1.00 0.00 ? ? ? ? ? ? 1 DPR A N 1 ATOM 2 C CA . DPR A 1 1 ? 2.108 0.000 -1.245 1.00 0.00 ? ? ? ? ? ? 1 DPR A CA 1 ATOM 3 C CB . DPR A 1 1 ? 3.512 -0.440 -0.861 1.00 0.00 ? ? ? ? ? ? 1 DPR A CB 1 ATOM 4 C CG . DPR A 1 1 ? 3.621 -0.221 0.639 1.00 0.00 ? ? ? ? ? ? 1 DPR A CG 1 ATOM 5 C CD . DPR A 1 1 ? 2.218 0.000 1.181 1.00 0.00 ? ? ? ? ? ? 1 DPR A CD 1 ATOM 6 C C . DPR A 1 1 ? 2.074 1.380 -1.906 1.00 0.00 ? ? ? ? ? ? 1 DPR A C 1 ATOM 7 O O . DPR A 1 1 ? 2.688 2.324 -1.412 1.00 0.00 ? ? ? ? ? ? 1 DPR A O 1 ATOM 8 H HA . DPR A 1 1 ? 1.690 -0.628 -1.902 1.00 0.00 ? ? ? ? ? ? 1 DPR A HA 1 ATOM 9 H HB2 . DPR A 1 1 ? 4.263 0.141 -1.396 1.00 0.00 ? ? ? ? ? ? 1 DPR A HB2 1 ATOM 10 H HB3 . DPR A 1 1 ? 3.677 -1.486 -1.116 1.00 0.00 ? ? ? ? ? ? 1 DPR A HB3 1 ATOM 11 H HG2 . DPR A 1 1 ? 4.253 0.640 0.854 1.00 0.00 ? ? ? ? ? ? 1 DPR A HG2 1 ATOM 12 H HG3 . DPR A 1 1 ? 4.083 -1.084 1.118 1.00 0.00 ? ? ? ? ? ? 1 DPR A HG3 1 ATOM 13 H HD2 . DPR A 1 1 ? 2.147 0.944 1.722 1.00 0.00 ? ? ? ? ? ? 1 DPR A HD2 1 ATOM 14 H HD3 . DPR A 1 1 ? 1.934 -0.789 1.877 1.00 0.00 ? ? ? ? ? ? 1 DPR A HD3 1 ATOM 15 N N . ALA A 1 2 ? 1.349 1.453 -3.013 1.00 0.00 ? ? ? ? ? ? 2 ALA A N 1 ATOM 16 C CA . ALA A 1 2 ? 1.227 2.701 -3.746 1.00 0.00 ? ? ? ? ? ? 2 ALA A CA 1 ATOM 17 C C . ALA A 1 2 ? 1.079 3.857 -2.755 1.00 0.00 ? ? ? ? ? ? 2 ALA A C 1 ATOM 18 O O . ALA A 1 2 ? 1.969 4.699 -2.640 1.00 0.00 ? ? ? ? ? ? 2 ALA A O 1 ATOM 19 C CB . ALA A 1 2 ? 0.047 2.610 -4.716 1.00 0.00 ? ? ? ? ? ? 2 ALA A CB 1 ATOM 20 H H . ALA A 1 2 ? 0.853 0.680 -3.408 1.00 0.00 ? ? ? ? ? ? 2 ALA A H 1 ATOM 21 H HA . ALA A 1 2 ? 2.143 2.840 -4.320 1.00 0.00 ? ? ? ? ? ? 2 ALA A HA 1 ATOM 22 H HB1 . ALA A 1 2 ? -0.521 3.539 -4.685 1.00 0.00 ? ? ? ? ? ? 2 ALA A HB1 1 ATOM 23 H HB2 . ALA A 1 2 ? 0.420 2.446 -5.727 1.00 0.00 ? ? ? ? ? ? 2 ALA A HB2 1 ATOM 24 H HB3 . ALA A 1 2 ? -0.597 1.780 -4.427 1.00 0.00 ? ? ? ? ? ? 2 ALA A HB3 1 ATOM 25 N N . LYS A 1 3 ? -0.052 3.862 -2.065 1.00 0.00 ? ? ? ? ? ? 3 LYS A N 1 ATOM 26 C CA . LYS A 1 3 ? -0.328 4.901 -1.087 1.00 0.00 ? ? ? ? ? ? 3 LYS A CA 1 ATOM 27 C C . LYS A 1 3 ? -0.515 4.262 0.291 1.00 0.00 ? ? ? ? ? ? 3 LYS A C 1 ATOM 28 O O . LYS A 1 3 ? 0.453 3.830 0.915 1.00 0.00 ? ? ? ? ? ? 3 LYS A O 1 ATOM 29 C CB . LYS A 1 3 ? -1.515 5.756 -1.535 1.00 0.00 ? ? ? ? ? ? 3 LYS A CB 1 ATOM 30 C CG . LYS A 1 3 ? -1.192 6.510 -2.826 1.00 0.00 ? ? ? ? ? ? 3 LYS A CG 1 ATOM 31 C CD . LYS A 1 3 ? -0.222 7.663 -2.559 1.00 0.00 ? ? ? ? ? ? 3 LYS A CD 1 ATOM 32 C CE . LYS A 1 3 ? -0.973 8.985 -2.392 1.00 0.00 ? ? ? ? ? ? 3 LYS A CE 1 ATOM 33 N NZ . LYS A 1 3 ? -0.054 10.049 -1.931 1.00 0.00 ? ? ? ? ? ? 3 LYS A NZ 1 ATOM 34 H H . LYS A 1 3 ? -0.771 3.174 -2.164 1.00 0.00 ? ? ? ? ? ? 3 LYS A H 1 ATOM 35 H HA . LYS A 1 3 ? 0.544 5.554 -1.050 1.00 0.00 ? ? ? ? ? ? 3 LYS A HA 1 ATOM 36 H HB2 . LYS A 1 3 ? -2.388 5.121 -1.689 1.00 0.00 ? ? ? ? ? ? 3 LYS A HB2 1 ATOM 37 H HB3 . LYS A 1 3 ? -1.773 6.466 -0.749 1.00 0.00 ? ? ? ? ? ? 3 LYS A HB3 1 ATOM 38 H HG2 . LYS A 1 3 ? -0.756 5.824 -3.552 1.00 0.00 ? ? ? ? ? ? 3 LYS A HG2 1 ATOM 39 H HG3 . LYS A 1 3 ? -2.111 6.898 -3.265 1.00 0.00 ? ? ? ? ? ? 3 LYS A HG3 1 ATOM 40 H HD2 . LYS A 1 3 ? 0.358 7.454 -1.660 1.00 0.00 ? ? ? ? ? ? 3 LYS A HD2 1 ATOM 41 H HD3 . LYS A 1 3 ? 0.487 7.744 -3.383 1.00 0.00 ? ? ? ? ? ? 3 LYS A HD3 1 ATOM 42 H HE2 . LYS A 1 3 ? -1.428 9.273 -3.340 1.00 0.00 ? ? ? ? ? ? 3 LYS A HE2 1 ATOM 43 H HE3 . LYS A 1 3 ? -1.785 8.861 -1.675 1.00 0.00 ? ? ? ? ? ? 3 LYS A HE3 1 ATOM 44 H HZ1 . LYS A 1 3 ? -0.230 10.888 -2.447 1.00 0.00 ? ? ? ? ? ? 3 LYS A HZ1 1 ATOM 45 H HZ2 . LYS A 1 3 ? -0.203 10.220 -0.957 1.00 0.00 ? ? ? ? ? ? 3 LYS A HZ2 1 ATOM 46 H HZ3 . LYS A 1 3 ? 0.892 9.759 -2.078 1.00 0.00 ? ? ? ? ? ? 3 LYS A HZ3 1 ATOM 47 N N . LYS A 1 4 ? -1.766 4.222 0.725 1.00 0.00 ? ? ? ? ? ? 4 LYS A N 1 ATOM 48 C CA . LYS A 1 4 ? -2.092 3.644 2.017 1.00 0.00 ? ? ? ? ? ? 4 LYS A CA 1 ATOM 49 C C . LYS A 1 4 ? -1.260 2.378 2.229 1.00 0.00 ? ? ? ? ? ? 4 LYS A C 1 ATOM 50 O O . LYS A 1 4 ? -0.536 2.264 3.217 1.00 0.00 ? ? ? ? ? ? 4 LYS A O 1 ATOM 51 C CB . LYS A 1 4 ? -3.600 3.415 2.137 1.00 0.00 ? ? ? ? ? ? 4 LYS A CB 1 ATOM 52 C CG . LYS A 1 4 ? -4.018 3.269 3.601 1.00 0.00 ? ? ? ? ? ? 4 LYS A CG 1 ATOM 53 C CD . LYS A 1 4 ? -4.298 4.634 4.231 1.00 0.00 ? ? ? ? ? ? 4 LYS A CD 1 ATOM 54 C CE . LYS A 1 4 ? -5.104 4.488 5.523 1.00 0.00 ? ? ? ? ? ? 4 LYS A CE 1 ATOM 55 N NZ . LYS A 1 4 ? -4.199 4.322 6.683 1.00 0.00 ? ? ? ? ? ? 4 LYS A NZ 1 ATOM 56 H H . LYS A 1 4 ? -2.548 4.576 0.211 1.00 0.00 ? ? ? ? ? ? 4 LYS A H 1 ATOM 57 H HA . LYS A 1 4 ? -1.815 4.371 2.780 1.00 0.00 ? ? ? ? ? ? 4 LYS A HA 1 ATOM 58 H HB2 . LYS A 1 4 ? -4.136 4.250 1.684 1.00 0.00 ? ? ? ? ? ? 4 LYS A HB2 1 ATOM 59 H HB3 . LYS A 1 4 ? -3.881 2.520 1.583 1.00 0.00 ? ? ? ? ? ? 4 LYS A HB3 1 ATOM 60 H HG2 . LYS A 1 4 ? -4.909 2.644 3.668 1.00 0.00 ? ? ? ? ? ? 4 LYS A HG2 1 ATOM 61 H HG3 . LYS A 1 4 ? -3.231 2.761 4.159 1.00 0.00 ? ? ? ? ? ? 4 LYS A HG3 1 ATOM 62 H HD2 . LYS A 1 4 ? -3.357 5.142 4.441 1.00 0.00 ? ? ? ? ? ? 4 LYS A HD2 1 ATOM 63 H HD3 . LYS A 1 4 ? -4.846 5.259 3.526 1.00 0.00 ? ? ? ? ? ? 4 LYS A HD3 1 ATOM 64 H HE2 . LYS A 1 4 ? -5.733 5.366 5.668 1.00 0.00 ? ? ? ? ? ? 4 LYS A HE2 1 ATOM 65 H HE3 . LYS A 1 4 ? -5.769 3.627 5.448 1.00 0.00 ? ? ? ? ? ? 4 LYS A HE3 1 ATOM 66 H HZ1 . LYS A 1 4 ? -4.668 4.615 7.516 1.00 0.00 ? ? ? ? ? ? 4 LYS A HZ1 1 ATOM 67 H HZ2 . LYS A 1 4 ? -3.938 3.360 6.767 1.00 0.00 ? ? ? ? ? ? 4 LYS A HZ2 1 ATOM 68 H HZ3 . LYS A 1 4 ? -3.380 4.879 6.548 1.00 0.00 ? ? ? ? ? ? 4 LYS A HZ3 1 ATOM 69 N N . ARG A 1 5 ? -1.390 1.457 1.284 1.00 0.00 ? ? ? ? ? ? 5 ARG A N 1 ATOM 70 C CA . ARG A 1 5 ? -0.659 0.204 1.355 1.00 0.00 ? ? ? ? ? ? 5 ARG A CA 1 ATOM 71 C C . ARG A 1 5 ? 0.002 -0.102 0.009 1.00 0.00 ? ? ? ? ? ? 5 ARG A C 1 ATOM 72 O O . ARG A 1 5 ? -0.681 -0.248 -1.003 1.00 0.00 ? ? ? ? ? ? 5 ARG A O 1 ATOM 73 C CB . ARG A 1 5 ? -1.586 -0.953 1.735 1.00 0.00 ? ? ? ? ? ? 5 ARG A CB 1 ATOM 74 C CG . ARG A 1 5 ? -1.060 -2.280 1.182 1.00 0.00 ? ? ? ? ? ? 5 ARG A CG 1 ATOM 75 C CD . ARG A 1 5 ? -1.454 -3.447 2.091 1.00 0.00 ? ? ? ? ? ? 5 ARG A CD 1 ATOM 76 N NE . ARG A 1 5 ? -2.239 -4.441 1.326 1.00 0.00 ? ? ? ? ? ? 5 ARG A NE 1 ATOM 77 C CZ . ARG A 1 5 ? -2.550 -5.663 1.781 1.00 0.00 ? ? ? ? ? ? 5 ARG A CZ 1 ATOM 78 N NH1 . ARG A 1 5 ? -2.145 -6.048 2.999 1.00 0.00 ? ? ? ? ? ? 5 ARG A NH1 1 ATOM 79 N NH2 . ARG A 1 5 ? -3.267 -6.499 1.018 1.00 0.00 ? ? ? ? ? ? 5 ARG A NH2 1 ATOM 80 H H . ARG A 1 5 ? -1.981 1.557 0.484 1.00 0.00 ? ? ? ? ? ? 5 ARG A H 1 ATOM 81 H HA . ARG A 1 5 ? 0.088 0.360 2.133 1.00 0.00 ? ? ? ? ? ? 5 ARG A HA 1 ATOM 82 H HB2 . ARG A 1 5 ? -1.670 -1.015 2.820 1.00 0.00 ? ? ? ? ? ? 5 ARG A HB2 1 ATOM 83 H HB3 . ARG A 1 5 ? -2.587 -0.765 1.347 1.00 0.00 ? ? ? ? ? ? 5 ARG A HB3 1 ATOM 84 H HG2 . ARG A 1 5 ? -1.458 -2.444 0.181 1.00 0.00 ? ? ? ? ? ? 5 ARG A HG2 1 ATOM 85 H HG3 . ARG A 1 5 ? 0.025 -2.236 1.091 1.00 0.00 ? ? ? ? ? ? 5 ARG A HG3 1 ATOM 86 H HD2 . ARG A 1 5 ? -0.560 -3.915 2.503 1.00 0.00 ? ? ? ? ? ? 5 ARG A HD2 1 ATOM 87 H HD3 . ARG A 1 5 ? -2.039 -3.080 2.935 1.00 0.00 ? ? ? ? ? ? 5 ARG A HD3 1 ATOM 88 H HE . ARG A 1 5 ? -2.557 -4.186 0.413 1.00 0.00 ? ? ? ? ? ? 5 ARG A HE 1 ATOM 89 H HH11 . ARG A 1 5 ? -1.610 -5.424 3.568 1.00 0.00 ? ? ? ? ? ? 5 ARG A HH11 1 ATOM 90 H HH12 . ARG A 1 5 ? -2.377 -6.959 3.338 1.00 0.00 ? ? ? ? ? ? 5 ARG A HH12 1 ATOM 91 H HH21 . ARG A 1 5 ? -3.569 -6.212 0.109 1.00 0.00 ? ? ? ? ? ? 5 ARG A HH21 1 ATOM 92 H HH22 . ARG A 1 5 ? -3.499 -7.411 1.357 1.00 0.00 ? ? ? ? ? ? 5 ARG A HH22 1 #