data_SMS20112 # _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 ? 'Chillar, A.' 1 ? 'Wu, J.' 2 ? 'Cervantes, V.' 3 ? 'Ruan, K.-H.' 4 # _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 ;A 15-residue peptide corresponding to the C-terminal domain of the Gq protein alpha subunit (G q-Ct peptide) was synthesized and characterized using NMR spectroscopic studies. ; _exptl.entry_id SMS20112 _exptl.method 'SOLUTION NMR' _exptl.method_details ? # _pdbx_database_status.deposit_site BMRB _pdbx_database_status.entry_id SMS20112 _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 DQF-COSY' 1 2 1 '2D 1H-1H TOCSY' 1 3 1 '2D 1H-1H NOESY' # _pdbx_nmr_exptl_sample.component 'C-terminal domain of the Gq protein alpha subunit (Gaq-Ct peptide)' _pdbx_nmr_exptl_sample.concentration 2.2 _pdbx_nmr_exptl_sample.concentration_range ? _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 6.0 _pdbx_nmr_exptl_sample_conditions.pressure ? _pdbx_nmr_exptl_sample_conditions.pressure_units ? _pdbx_nmr_exptl_sample_conditions.temperature 293 # _pdbx_nmr_refine.entry_id SMS20112 _pdbx_nmr_refine.method 'distance geometry' _pdbx_nmr_refine.details ? # _pdbx_nmr_representative.conformer_id 1 _pdbx_nmr_representative.entry_id SMS20112 _pdbx_nmr_representative.selection_criteria 'closest to the average' # _pdbx_nmr_sample_details.contents '2.2mM C-terminal domain of the Gq protein alpha subunit (Gaq-Ct peptide); 95% H2O/5% D2O' _pdbx_nmr_sample_details.solution_id 1 _pdbx_nmr_sample_details.solvent_system '95% H2O/5% D2O' # _pdbx_nmr_spectrometer.field_strength 600 _pdbx_nmr_spectrometer.manufacturer Bruker _pdbx_nmr_spectrometer.model Avance _pdbx_nmr_spectrometer.spectrometer_id 1 _pdbx_nmr_spectrometer.type 'Bruker Avance' # _struct_keywords.entry_id SMS20112 _struct_keywords.pdbx_keywords 'BLOOD CLOTTING' _struct_keywords.text ;calcium binding proteins, calcium intracellular release, cyclooxygenase (COX) pathway, G protein coupled receptors (GPCR), membrane lipids, prostaglandins, protein-protein interactions, receptor modification, receptor structure-function, BLOOD CLOTTING ; # loop_ _pdbx_nmr_software.authors _pdbx_nmr_software.classification _pdbx_nmr_software.name _pdbx_nmr_software.version _pdbx_nmr_software.ordinal 'Accelrys Software Inc.' processing Felix 2000 1 'Accelrys Software Inc.' 'peak picking' Felix 2000 2 'Accelrys Software Inc.' 'chemical shift assignment' Felix 2000 3 'Accelrys Software Inc.' 'data analysis' Felix 2000 4 'Accelrys Software Inc.' 'chemical shift calculation' Felix 2000 5 'Accelrys Software Inc.' 'structure solution' Felix 2000 6 'Accelrys Software Inc.' refinement Felix 2000 7 # _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 'structures with the lowest energy' _pdbx_nmr_ensemble.conformers_calculated_total_number 6 _pdbx_nmr_ensemble.conformers_submitted_total_number 1 _pdbx_nmr_ensemble.distance_constraint_violation_method ? _pdbx_nmr_ensemble.entry_id SMS20112 _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 4 _pdbx_nmr_ensemble.torsion_angle_constraint_violation_method ? # loop_ _pdbx_database_related.db_id _pdbx_database_related.db_name _pdbx_database_related.details _pdbx_database_related.content_type 20112 BMRB . unspecified 20109 BMRB 'the same peptide with different criteria' unspecified 20118 BMRB 'the same peptide with different criteria' unspecified # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code GNAQ_HUMAN _struct_ref.pdbx_db_accession P50148 _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code KDTILQLNLKEYNLV _struct_ref.pdbx_align_begin 345 _struct_ref.biol_id . # _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 15 _struct_ref_seq.pdbx_seq_align_end_ins_code ? _struct_ref_seq.pdbx_db_accession P50148 _struct_ref_seq.db_align_beg 345 _struct_ref_seq.db_align_end 359 _struct_ref_seq.pdbx_auth_seq_align_beg 1 _struct_ref_seq.pdbx_auth_seq_align_end 15 # _struct_ref_seq_dif.align_id 1 _struct_ref_seq_dif.pdbx_pdb_id_code ? _struct_ref_seq_dif.mon_id NH2 _struct_ref_seq_dif.pdbx_pdb_strand_id A _struct_ref_seq_dif.seq_num 16 _struct_ref_seq_dif.pdbx_pdb_ins_code ? _struct_ref_seq_dif.pdbx_seq_db_name UNP _struct_ref_seq_dif.pdbx_seq_db_accession_code P50148 _struct_ref_seq_dif.db_mon_id ? _struct_ref_seq_dif.pdbx_seq_db_seq_num ? _struct_ref_seq_dif.details AMIDATION _struct_ref_seq_dif.pdbx_auth_seq_num 16 _struct_ref_seq_dif.pdbx_ordinal 1 # _entry.id SMS20112 # _struct_biol.id 1 _struct_biol.details ? # loop_ _pdbx_unobs_or_zero_occ_atoms.id _pdbx_unobs_or_zero_occ_atoms.polymer_flag _pdbx_unobs_or_zero_occ_atoms.occupancy_flag _pdbx_unobs_or_zero_occ_atoms.PDB_model_num _pdbx_unobs_or_zero_occ_atoms.auth_asym_id _pdbx_unobs_or_zero_occ_atoms.auth_comp_id _pdbx_unobs_or_zero_occ_atoms.auth_seq_id _pdbx_unobs_or_zero_occ_atoms.PDB_ins_code _pdbx_unobs_or_zero_occ_atoms.auth_atom_id _pdbx_unobs_or_zero_occ_atoms.label_alt_id 1 Y 1 1 A LYS 1 ? HZ2 ? 2 Y 1 1 A LYS 10 ? HZ2 ? # _pdbx_version.entry_id SMS20112 _pdbx_version.revision_date 2010-10-28 _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 # _database_PDB_rev.num ? _database_PDB_rev.date ? _database_PDB_rev.date_original 2009-12-16 _database_PDB_rev.mod_type ? _database_PDB_rev.replaces ? _database_PDB_rev.status ? # _atom_sites.entry_id SMS20112 _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 'Structural and functional analysis of the C-terminus of Galphaq in complex with the human thromboxane A2 receptor provides evidence of constitutive activity' _citation.journal_abbrev Biochemistry _citation.journal_volume 49 _citation.page_first 6365 _citation.page_last 6374 _citation.year 2010 _citation.journal_id_ASTM BICHAW _citation.country US _citation.journal_id_ISSN 0006-2960 _citation.journal_id_CSD 0033 _citation.book_publisher ? _citation.pdbx_database_id_PubMed 20590159 _citation.pdbx_database_id_DOI 10.1021/bi100047n # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Chillar, A.' 1 primary 'Wu, J.' 2 primary 'Cervantes, V.' 3 primary 'Ruan, K.-H.' 4 # _database_2.database_id BMRB _database_2.database_code SMS20112 # _entity.id 1 _entity.type polymer _entity.src_method syn _entity.pdbx_description 'Guanine nucleotide-binding protein G(q) subunit alpha' _entity.formula_weight 1804.134 _entity.pdbx_number_of_molecules 1 _entity.details 'Gaq-Ct peptide' _entity.pdbx_mutation ? _entity.pdbx_fragment 'C-terminal domain, UNP residues 345-359' _entity.pdbx_ec ? # _entity_keywords.entity_id 1 _entity_keywords.text ? # _entity_name_com.entity_id 1 _entity_name_com.name 'Gq protein alpha subunit, Guanine nucleotide-binding protein alpha-q' # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 LYS n 1 2 ASP n 1 3 THR n 1 4 ILE n 1 5 LEU n 1 6 GLN n 1 7 LEU n 1 8 ASN n 1 9 LEU n 1 10 LYS n 1 11 GLU n 1 12 TYR n 1 13 ASN n 1 14 LEU n 1 15 VAL n 1 16 NH2 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 KDTILQLNLKEYNLV(NH2) _entity_poly.pdbx_seq_one_letter_code_can KDTILQLNLKEYNLVX # 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 LYS 1 1 1 LYS LYS A . n A 1 2 ASP 2 2 2 ASP ASP A . n A 1 3 THR 3 3 3 THR THR A . n A 1 4 ILE 4 4 4 ILE ILE A . n A 1 5 LEU 5 5 5 LEU LEU A . n A 1 6 GLN 6 6 6 GLN GLN A . n A 1 7 LEU 7 7 7 LEU LEU A . n A 1 8 ASN 8 8 8 ASN ASN A . n A 1 9 LEU 9 9 9 LEU LEU A . n A 1 10 LYS 10 10 10 LYS LYS A . n A 1 11 GLU 11 11 11 GLU GLU A . n A 1 12 TYR 12 12 12 TYR TYR A . n A 1 13 ASN 13 13 13 ASN ASN A . n A 1 14 LEU 14 14 14 LEU LEU A . n A 1 15 VAL 15 15 15 VAL VAL A . n A 1 16 NH2 16 16 16 NH2 NH2 A . n # _pdbx_entity_src_syn.entity_id 1 _pdbx_entity_src_syn.organism_scientific 'Homo sapiens' _pdbx_entity_src_syn.organism_common_name human _pdbx_entity_src_syn.ncbi_taxonomy_id 9606 _pdbx_entity_src_syn.details 'chemical synthesis' # _struct.entry_id SMS20112 _struct.title ;Characterization of the ligand-free constitutive activity of the thromboxane A2 receptor by the integrated approaches of NMR spectroscopy and a recombinant receptor ; _struct.pdbx_descriptor 'Guanine nucleotide-binding protein G(q) subunit alpha' _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_ _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 LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.197 ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.104 THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.120 ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.174 LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.174 GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.146 ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.119 GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.130 TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.191 VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.147 NH2 NON-POLYMER . 'AMINO GROUP' ? 'H2 N' 16.022 # _pdbx_prerelease_seq.entity_id 1 _pdbx_prerelease_seq.seq_one_letter_code KDTILQLNLKEYNLV(NH2) # _pdbx_validate_rmsd_bond.id 1 _pdbx_validate_rmsd_bond.PDB_model_num 1 _pdbx_validate_rmsd_bond.auth_atom_id_1 CD _pdbx_validate_rmsd_bond.auth_asym_id_1 A _pdbx_validate_rmsd_bond.auth_comp_id_1 GLU _pdbx_validate_rmsd_bond.auth_seq_id_1 11 _pdbx_validate_rmsd_bond.PDB_ins_code_1 ? _pdbx_validate_rmsd_bond.label_alt_id_1 ? _pdbx_validate_rmsd_bond.auth_atom_id_2 OE2 _pdbx_validate_rmsd_bond.auth_asym_id_2 A _pdbx_validate_rmsd_bond.auth_comp_id_2 GLU _pdbx_validate_rmsd_bond.auth_seq_id_2 11 _pdbx_validate_rmsd_bond.PDB_ins_code_2 ? _pdbx_validate_rmsd_bond.label_alt_id_2 ? _pdbx_validate_rmsd_bond.bond_deviation 0.108 # _pdbx_validate_rmsd_angle.id 1 _pdbx_validate_rmsd_angle.PDB_model_num 1 _pdbx_validate_rmsd_angle.auth_atom_id_1 CB _pdbx_validate_rmsd_angle.auth_asym_id_1 A _pdbx_validate_rmsd_angle.auth_comp_id_1 ASP _pdbx_validate_rmsd_angle.auth_seq_id_1 2 _pdbx_validate_rmsd_angle.PDB_ins_code_1 ? _pdbx_validate_rmsd_angle.label_alt_id_1 ? _pdbx_validate_rmsd_angle.auth_atom_id_2 CG _pdbx_validate_rmsd_angle.auth_asym_id_2 A _pdbx_validate_rmsd_angle.auth_comp_id_2 ASP _pdbx_validate_rmsd_angle.auth_seq_id_2 2 _pdbx_validate_rmsd_angle.PDB_ins_code_2 ? _pdbx_validate_rmsd_angle.label_alt_id_2 ? _pdbx_validate_rmsd_angle.auth_atom_id_3 OD2 _pdbx_validate_rmsd_angle.auth_asym_id_3 A _pdbx_validate_rmsd_angle.auth_comp_id_3 ASP _pdbx_validate_rmsd_angle.auth_seq_id_3 2 _pdbx_validate_rmsd_angle.PDB_ins_code_3 ? _pdbx_validate_rmsd_angle.label_alt_id_3 ? _pdbx_validate_rmsd_angle.angle_deviation -5.9 # loop_ _pdbx_validate_torsion.id _pdbx_validate_torsion.PDB_model_num _pdbx_validate_torsion.auth_comp_id _pdbx_validate_torsion.auth_asym_id _pdbx_validate_torsion.auth_seq_id _pdbx_validate_torsion.PDB_ins_code _pdbx_validate_torsion.phi _pdbx_validate_torsion.psi 1 1 LEU A 5 ? 59.26 -0.04 2 1 TYR A 12 ? -45.28 -156.45 3 1 ASN A 13 ? -11.57 82.50 4 1 LEU A 14 ? -155.48 -22.43 # _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 . LYS A 1 1 ? -15.262 -1.981 -8.578 1.00 0.00 ? ? ? ? ? ? 1 LYS A N 1 ATOM 2 C CA . LYS A 1 1 ? -14.489 -0.905 -7.910 1.00 0.00 ? ? ? ? ? ? 1 LYS A CA 1 ATOM 3 C C . LYS A 1 1 ? -13.024 -1.382 -7.590 1.00 0.00 ? ? ? ? ? ? 1 LYS A C 1 ATOM 4 O O . LYS A 1 1 ? -12.796 -2.587 -7.463 1.00 0.00 ? ? ? ? ? ? 1 LYS A O 1 ATOM 5 C CB . LYS A 1 1 ? -15.266 -0.454 -6.642 1.00 0.00 ? ? ? ? ? ? 1 LYS A CB 1 ATOM 6 C CG . LYS A 1 1 ? -15.293 1.078 -6.418 1.00 0.00 ? ? ? ? ? ? 1 LYS A CG 1 ATOM 7 C CD . LYS A 1 1 ? -16.557 1.537 -5.669 1.00 0.00 ? ? ? ? ? ? 1 LYS A CD 1 ATOM 8 C CE . LYS A 1 1 ? -17.841 1.012 -6.325 1.00 0.00 ? ? ? ? ? ? 1 LYS A CE 1 ATOM 9 N NZ . LYS A 1 1 ? -17.762 1.216 -7.785 1.00 0.00 ? ? ? ? ? ? 1 LYS A NZ 1 ATOM 10 H H1 . LYS A 1 1 ? -14.628 -2.553 -9.153 1.00 0.00 ? ? ? ? ? ? 1 LYS A H1 1 ATOM 11 H H2 . LYS A 1 1 ? -15.709 -2.575 -7.865 1.00 0.00 ? ? ? ? ? ? 1 LYS A H2 1 ATOM 12 H HA . LYS A 1 1 ? -14.446 -0.048 -8.611 1.00 0.00 ? ? ? ? ? ? 1 LYS A HA 1 ATOM 13 H HB2 . LYS A 1 1 ? -16.314 -0.811 -6.701 1.00 0.00 ? ? ? ? ? ? 1 LYS A HB2 1 ATOM 14 H HB3 . LYS A 1 1 ? -14.843 -0.959 -5.751 1.00 0.00 ? ? ? ? ? ? 1 LYS A HB3 1 ATOM 15 H HG2 . LYS A 1 1 ? -14.398 1.399 -5.849 1.00 0.00 ? ? ? ? ? ? 1 LYS A HG2 1 ATOM 16 H HG3 . LYS A 1 1 ? -15.229 1.598 -7.394 1.00 0.00 ? ? ? ? ? ? 1 LYS A HG3 1 ATOM 17 H HD2 . LYS A 1 1 ? -16.514 1.197 -4.614 1.00 0.00 ? ? ? ? ? ? 1 LYS A HD2 1 ATOM 18 H HD3 . LYS A 1 1 ? -16.576 2.643 -5.624 1.00 0.00 ? ? ? ? ? ? 1 LYS A HD3 1 ATOM 19 H HE2 . LYS A 1 1 ? -17.996 -0.061 -6.096 1.00 0.00 ? ? ? ? ? ? 1 LYS A HE2 1 ATOM 20 H HE3 . LYS A 1 1 ? -18.728 1.542 -5.921 1.00 0.00 ? ? ? ? ? ? 1 LYS A HE3 1 ATOM 21 H HZ1 . LYS A 1 1 ? -17.484 2.178 -8.013 1.00 0.00 ? ? ? ? ? ? 1 LYS A HZ1 1 ATOM 22 H HZ3 . LYS A 1 1 ? -17.054 0.610 -8.216 1.00 0.00 ? ? ? ? ? ? 1 LYS A HZ3 1 ATOM 23 N N . ASP A 1 2 ? -12.052 -0.467 -7.417 1.00 0.00 ? ? ? ? ? ? 2 ASP A N 1 ATOM 24 C CA . ASP A 1 2 ? -10.616 -0.829 -7.205 1.00 0.00 ? ? ? ? ? ? 2 ASP A CA 1 ATOM 25 C C . ASP A 1 2 ? -10.276 -1.619 -5.888 1.00 0.00 ? ? ? ? ? ? 2 ASP A C 1 ATOM 26 O O . ASP A 1 2 ? -10.835 -1.308 -4.835 1.00 0.00 ? ? ? ? ? ? 2 ASP A O 1 ATOM 27 C CB . ASP A 1 2 ? -9.778 0.465 -7.400 1.00 0.00 ? ? ? ? ? ? 2 ASP A CB 1 ATOM 28 C CG . ASP A 1 2 ? -10.509 1.705 -7.908 1.00 0.00 ? ? ? ? ? ? 2 ASP A CG 1 ATOM 29 O OD1 . ASP A 1 2 ? -10.961 2.575 -7.172 1.00 0.00 ? ? ? ? ? ? 2 ASP A OD1 1 ATOM 30 O OD2 . ASP A 1 2 ? -10.583 1.744 -9.265 1.00 0.00 ? ? ? ? ? ? 2 ASP A OD2 1 ATOM 31 H H . ASP A 1 2 ? -12.398 0.493 -7.293 1.00 0.00 ? ? ? ? ? ? 2 ASP A H 1 ATOM 32 H HA . ASP A 1 2 ? -10.337 -1.516 -8.034 1.00 0.00 ? ? ? ? ? ? 2 ASP A HA 1 ATOM 33 H HB2 . ASP A 1 2 ? -9.275 0.741 -6.450 1.00 0.00 ? ? ? ? ? ? 2 ASP A HB2 1 ATOM 34 H HB3 . ASP A 1 2 ? -8.949 0.276 -8.116 1.00 0.00 ? ? ? ? ? ? 2 ASP A HB3 1 ATOM 35 H HD2 . ASP A 1 2 ? -10.984 2.585 -9.530 1.00 0.00 ? ? ? ? ? ? 2 ASP A HD2 1 ATOM 36 N N . THR A 1 3 ? -9.411 -2.649 -5.942 1.00 0.00 ? ? ? ? ? ? 3 THR A N 1 ATOM 37 C CA . THR A 1 3 ? -9.009 -3.450 -4.743 1.00 0.00 ? ? ? ? ? ? 3 THR A CA 1 ATOM 38 C C . THR A 1 3 ? -7.469 -3.540 -4.438 1.00 0.00 ? ? ? ? ? ? 3 THR A C 1 ATOM 39 O O . THR A 1 3 ? -7.080 -3.464 -3.270 1.00 0.00 ? ? ? ? ? ? 3 THR A O 1 ATOM 40 C CB . THR A 1 3 ? -9.674 -4.864 -4.833 1.00 0.00 ? ? ? ? ? ? 3 THR A CB 1 ATOM 41 O OG1 . THR A 1 3 ? -10.993 -4.795 -5.367 1.00 0.00 ? ? ? ? ? ? 3 THR A OG1 1 ATOM 42 C CG2 . THR A 1 3 ? -9.835 -5.590 -3.488 1.00 0.00 ? ? ? ? ? ? 3 THR A CG2 1 ATOM 43 H H . THR A 1 3 ? -8.948 -2.760 -6.853 1.00 0.00 ? ? ? ? ? ? 3 THR A H 1 ATOM 44 H HA . THR A 1 3 ? -9.449 -2.946 -3.857 1.00 0.00 ? ? ? ? ? ? 3 THR A HA 1 ATOM 45 H HB . THR A 1 3 ? -9.061 -5.497 -5.505 1.00 0.00 ? ? ? ? ? ? 3 THR A HB 1 ATOM 46 H HG1 . THR A 1 3 ? -11.586 -4.777 -4.610 1.00 0.00 ? ? ? ? ? ? 3 THR A HG1 1 ATOM 47 H HG21 . THR A 1 3 ? -10.430 -5.006 -2.761 1.00 0.00 ? ? ? ? ? ? 3 THR A HG21 1 ATOM 48 H HG22 . THR A 1 3 ? -10.334 -6.570 -3.613 1.00 0.00 ? ? ? ? ? ? 3 THR A HG22 1 ATOM 49 H HG23 . THR A 1 3 ? -8.857 -5.793 -3.011 1.00 0.00 ? ? ? ? ? ? 3 THR A HG23 1 ATOM 50 N N . ILE A 1 4 ? -6.591 -3.654 -5.454 1.00 0.00 ? ? ? ? ? ? 4 ILE A N 1 ATOM 51 C CA . ILE A 1 4 ? -5.109 -3.620 -5.250 1.00 0.00 ? ? ? ? ? ? 4 ILE A CA 1 ATOM 52 C C . ILE A 1 4 ? -4.567 -2.143 -5.227 1.00 0.00 ? ? ? ? ? ? 4 ILE A C 1 ATOM 53 O O . ILE A 1 4 ? -5.245 -1.219 -5.679 1.00 0.00 ? ? ? ? ? ? 4 ILE A O 1 ATOM 54 C CB . ILE A 1 4 ? -4.387 -4.587 -6.268 1.00 0.00 ? ? ? ? ? ? 4 ILE A CB 1 ATOM 55 C CG1 . ILE A 1 4 ? -4.972 -6.036 -6.283 1.00 0.00 ? ? ? ? ? ? 4 ILE A CG1 1 ATOM 56 C CG2 . ILE A 1 4 ? -2.856 -4.679 -6.013 1.00 0.00 ? ? ? ? ? ? 4 ILE A CG2 1 ATOM 57 C CD1 . ILE A 1 4 ? -3.994 -7.135 -6.744 1.00 0.00 ? ? ? ? ? ? 4 ILE A CD1 1 ATOM 58 H H . ILE A 1 4 ? -7.018 -3.912 -6.352 1.00 0.00 ? ? ? ? ? ? 4 ILE A H 1 ATOM 59 H HA . ILE A 1 4 ? -4.881 -4.023 -4.239 1.00 0.00 ? ? ? ? ? ? 4 ILE A HA 1 ATOM 60 H HB . ILE A 1 4 ? -4.525 -4.153 -7.279 1.00 0.00 ? ? ? ? ? ? 4 ILE A HB 1 ATOM 61 H HG12 . ILE A 1 4 ? -5.313 -6.315 -5.268 1.00 0.00 ? ? ? ? ? ? 4 ILE A HG12 1 ATOM 62 H HG13 . ILE A 1 4 ? -5.893 -6.069 -6.898 1.00 0.00 ? ? ? ? ? ? 4 ILE A HG13 1 ATOM 63 H HG21 . ILE A 1 4 ? -2.341 -5.326 -6.746 1.00 0.00 ? ? ? ? ? ? 4 ILE A HG21 1 ATOM 64 H HG22 . ILE A 1 4 ? -2.360 -3.693 -6.092 1.00 0.00 ? ? ? ? ? ? 4 ILE A HG22 1 ATOM 65 H HG23 . ILE A 1 4 ? -2.621 -5.074 -5.007 1.00 0.00 ? ? ? ? ? ? 4 ILE A HG23 1 ATOM 66 H HD11 . ILE A 1 4 ? -3.295 -6.775 -7.521 1.00 0.00 ? ? ? ? ? ? 4 ILE A HD11 1 ATOM 67 H HD12 . ILE A 1 4 ? -3.373 -7.499 -5.904 1.00 0.00 ? ? ? ? ? ? 4 ILE A HD12 1 ATOM 68 H HD13 . ILE A 1 4 ? -4.523 -8.012 -7.160 1.00 0.00 ? ? ? ? ? ? 4 ILE A HD13 1 ATOM 69 N N . LEU A 1 5 ? -3.368 -1.907 -4.661 1.00 0.00 ? ? ? ? ? ? 5 LEU A N 1 ATOM 70 C CA . LEU A 1 5 ? -2.860 -0.556 -4.269 1.00 0.00 ? ? ? ? ? ? 5 LEU A CA 1 ATOM 71 C C . LEU A 1 5 ? -3.720 0.247 -3.225 1.00 0.00 ? ? ? ? ? ? 5 LEU A C 1 ATOM 72 O O . LEU A 1 5 ? -3.290 1.337 -2.819 1.00 0.00 ? ? ? ? ? ? 5 LEU A O 1 ATOM 73 C CB . LEU A 1 5 ? -2.560 0.279 -5.554 1.00 0.00 ? ? ? ? ? ? 5 LEU A CB 1 ATOM 74 C CG . LEU A 1 5 ? -2.835 1.807 -5.538 1.00 0.00 ? ? ? ? ? ? 5 LEU A CG 1 ATOM 75 C CD1 . LEU A 1 5 ? -1.693 2.543 -4.819 1.00 0.00 ? ? ? ? ? ? 5 LEU A CD1 1 ATOM 76 C CD2 . LEU A 1 5 ? -2.995 2.398 -6.950 1.00 0.00 ? ? ? ? ? ? 5 LEU A CD2 1 ATOM 77 H H . LEU A 1 5 ? -2.777 -2.751 -4.582 1.00 0.00 ? ? ? ? ? ? 5 LEU A H 1 ATOM 78 H HA . LEU A 1 5 ? -1.887 -0.701 -3.756 1.00 0.00 ? ? ? ? ? ? 5 LEU A HA 1 ATOM 79 H HB2 . LEU A 1 5 ? -1.477 0.135 -5.793 1.00 0.00 ? ? ? ? ? ? 5 LEU A HB2 1 ATOM 80 H HB3 . LEU A 1 5 ? -3.088 -0.186 -6.407 1.00 0.00 ? ? ? ? ? ? 5 LEU A HB3 1 ATOM 81 H HG . LEU A 1 5 ? -3.770 1.997 -4.971 1.00 0.00 ? ? ? ? ? ? 5 LEU A HG 1 ATOM 82 H HD11 . LEU A 1 5 ? -1.322 3.400 -5.410 1.00 0.00 ? ? ? ? ? ? 5 LEU A HD11 1 ATOM 83 H HD12 . LEU A 1 5 ? -2.016 2.952 -3.844 1.00 0.00 ? ? ? ? ? ? 5 LEU A HD12 1 ATOM 84 H HD13 . LEU A 1 5 ? -0.827 1.882 -4.624 1.00 0.00 ? ? ? ? ? ? 5 LEU A HD13 1 ATOM 85 H HD21 . LEU A 1 5 ? -4.056 2.451 -7.256 1.00 0.00 ? ? ? ? ? ? 5 LEU A HD21 1 ATOM 86 H HD22 . LEU A 1 5 ? -2.603 3.430 -7.011 1.00 0.00 ? ? ? ? ? ? 5 LEU A HD22 1 ATOM 87 H HD23 . LEU A 1 5 ? -2.464 1.801 -7.716 1.00 0.00 ? ? ? ? ? ? 5 LEU A HD23 1 ATOM 88 N N . GLN A 1 6 ? -4.853 -0.272 -2.722 1.00 0.00 ? ? ? ? ? ? 6 GLN A N 1 ATOM 89 C CA . GLN A 1 6 ? -5.466 0.210 -1.444 1.00 0.00 ? ? ? ? ? ? 6 GLN A CA 1 ATOM 90 C C . GLN A 1 6 ? -4.674 -0.216 -0.147 1.00 0.00 ? ? ? ? ? ? 6 GLN A C 1 ATOM 91 O O . GLN A 1 6 ? -4.702 0.474 0.871 1.00 0.00 ? ? ? ? ? ? 6 GLN A O 1 ATOM 92 C CB . GLN A 1 6 ? -6.961 -0.207 -1.470 1.00 0.00 ? ? ? ? ? ? 6 GLN A CB 1 ATOM 93 C CG . GLN A 1 6 ? -7.428 -1.288 -0.419 1.00 0.00 ? ? ? ? ? ? 6 GLN A CG 1 ATOM 94 C CD . GLN A 1 6 ? -8.320 -2.374 -1.011 1.00 0.00 ? ? ? ? ? ? 6 GLN A CD 1 ATOM 95 O OE1 . GLN A 1 6 ? -8.126 -3.568 -0.793 1.00 0.00 ? ? ? ? ? ? 6 GLN A OE1 1 ATOM 96 N NE2 . GLN A 1 6 ? -9.343 -2.026 -1.746 1.00 0.00 ? ? ? ? ? ? 6 GLN A NE2 1 ATOM 97 H H . GLN A 1 6 ? -5.189 -1.118 -3.196 1.00 0.00 ? ? ? ? ? ? 6 GLN A H 1 ATOM 98 H HA . GLN A 1 6 ? -5.442 1.317 -1.452 1.00 0.00 ? ? ? ? ? ? 6 GLN A HA 1 ATOM 99 H HB2 . GLN A 1 6 ? -7.588 0.679 -1.291 1.00 0.00 ? ? ? ? ? ? 6 GLN A HB2 1 ATOM 100 H HB3 . GLN A 1 6 ? -7.218 -0.633 -2.457 1.00 0.00 ? ? ? ? ? ? 6 GLN A HB3 1 ATOM 101 H HG2 . GLN A 1 6 ? -6.507 -1.689 0.029 1.00 0.00 ? ? ? ? ? ? 6 GLN A HG2 1 ATOM 102 H HG3 . GLN A 1 6 ? -7.977 -0.806 0.409 1.00 0.00 ? ? ? ? ? ? 6 GLN A HG3 1 ATOM 103 H HE21 . GLN A 1 6 ? -9.520 -1.024 -1.841 1.00 0.00 ? ? ? ? ? ? 6 GLN A HE21 1 ATOM 104 H HE22 . GLN A 1 6 ? -9.935 -2.811 -2.030 1.00 0.00 ? ? ? ? ? ? 6 GLN A HE22 1 ATOM 105 N N . LEU A 1 7 ? -3.918 -1.335 -0.205 1.00 0.00 ? ? ? ? ? ? 7 LEU A N 1 ATOM 106 C CA . LEU A 1 7 ? -2.838 -1.678 0.769 1.00 0.00 ? ? ? ? ? ? 7 LEU A CA 1 ATOM 107 C C . LEU A 1 7 ? -1.453 -2.081 0.143 1.00 0.00 ? ? ? ? ? ? 7 LEU A C 1 ATOM 108 O O . LEU A 1 7 ? -0.873 -3.097 0.545 1.00 0.00 ? ? ? ? ? ? 7 LEU A O 1 ATOM 109 C CB . LEU A 1 7 ? -3.347 -2.749 1.778 1.00 0.00 ? ? ? ? ? ? 7 LEU A CB 1 ATOM 110 C CG . LEU A 1 7 ? -3.034 -2.546 3.286 1.00 0.00 ? ? ? ? ? ? 7 LEU A CG 1 ATOM 111 C CD1 . LEU A 1 7 ? -1.672 -1.874 3.545 1.00 0.00 ? ? ? ? ? ? 7 LEU A CD1 1 ATOM 112 C CD2 . LEU A 1 7 ? -4.130 -1.682 3.934 1.00 0.00 ? ? ? ? ? ? 7 LEU A CD2 1 ATOM 113 H H . LEU A 1 7 ? -4.120 -1.923 -1.026 1.00 0.00 ? ? ? ? ? ? 7 LEU A H 1 ATOM 114 H HA . LEU A 1 7 ? -2.613 -0.767 1.355 1.00 0.00 ? ? ? ? ? ? 7 LEU A HA 1 ATOM 115 H HB2 . LEU A 1 7 ? -4.445 -2.855 1.647 1.00 0.00 ? ? ? ? ? ? 7 LEU A HB2 1 ATOM 116 H HB3 . LEU A 1 7 ? -2.944 -3.735 1.470 1.00 0.00 ? ? ? ? ? ? 7 LEU A HB3 1 ATOM 117 H HG . LEU A 1 7 ? -3.042 -3.537 3.784 1.00 0.00 ? ? ? ? ? ? 7 LEU A HG 1 ATOM 118 H HD11 . LEU A 1 7 ? -1.640 -0.842 3.149 1.00 0.00 ? ? ? ? ? ? 7 LEU A HD11 1 ATOM 119 H HD12 . LEU A 1 7 ? -1.451 -1.795 4.625 1.00 0.00 ? ? ? ? ? ? 7 LEU A HD12 1 ATOM 120 H HD13 . LEU A 1 7 ? -0.838 -2.431 3.078 1.00 0.00 ? ? ? ? ? ? 7 LEU A HD13 1 ATOM 121 H HD21 . LEU A 1 7 ? -3.809 -1.273 4.909 1.00 0.00 ? ? ? ? ? ? 7 LEU A HD21 1 ATOM 122 H HD22 . LEU A 1 7 ? -4.393 -0.813 3.302 1.00 0.00 ? ? ? ? ? ? 7 LEU A HD22 1 ATOM 123 H HD23 . LEU A 1 7 ? -5.064 -2.249 4.106 1.00 0.00 ? ? ? ? ? ? 7 LEU A HD23 1 ATOM 124 N N . ASN A 1 8 ? -0.892 -1.297 -0.790 1.00 0.00 ? ? ? ? ? ? 8 ASN A N 1 ATOM 125 C CA . ASN A 1 8 ? 0.483 -1.503 -1.382 1.00 0.00 ? ? ? ? ? ? 8 ASN A CA 1 ATOM 126 C C . ASN A 1 8 ? 1.463 -0.250 -1.368 1.00 0.00 ? ? ? ? ? ? 8 ASN A C 1 ATOM 127 O O . ASN A 1 8 ? 2.464 -0.182 -2.072 1.00 0.00 ? ? ? ? ? ? 8 ASN A O 1 ATOM 128 C CB . ASN A 1 8 ? 0.315 -2.009 -2.837 1.00 0.00 ? ? ? ? ? ? 8 ASN A CB 1 ATOM 129 C CG . ASN A 1 8 ? 1.506 -2.466 -3.672 1.00 0.00 ? ? ? ? ? ? 8 ASN A CG 1 ATOM 130 O OD1 . ASN A 1 8 ? 2.336 -3.252 -3.235 1.00 0.00 ? ? ? ? ? ? 8 ASN A OD1 1 ATOM 131 N ND2 . ASN A 1 8 ? 1.666 -2.008 -4.891 1.00 0.00 ? ? ? ? ? ? 8 ASN A ND2 1 ATOM 132 H H . ASN A 1 8 ? -1.366 -0.416 -0.996 1.00 0.00 ? ? ? ? ? ? 8 ASN A H 1 ATOM 133 H HA . ASN A 1 8 ? 0.971 -2.200 -0.691 1.00 0.00 ? ? ? ? ? ? 8 ASN A HA 1 ATOM 134 H HB2 . ASN A 1 8 ? -0.506 -2.738 -2.913 1.00 0.00 ? ? ? ? ? ? 8 ASN A HB2 1 ATOM 135 H HB3 . ASN A 1 8 ? -0.118 -1.081 -3.372 1.00 0.00 ? ? ? ? ? ? 8 ASN A HB3 1 ATOM 136 H HD21 . ASN A 1 8 ? 1.044 -1.242 -5.165 1.00 0.00 ? ? ? ? ? ? 8 ASN A HD21 1 ATOM 137 H HD22 . ASN A 1 8 ? 2.577 -2.254 -5.286 1.00 0.00 ? ? ? ? ? ? 8 ASN A HD22 1 ATOM 138 N N . LEU A 1 9 ? 1.151 0.715 -0.482 1.00 0.00 ? ? ? ? ? ? 9 LEU A N 1 ATOM 139 C CA . LEU A 1 9 ? 2.083 1.781 -0.005 1.00 0.00 ? ? ? ? ? ? 9 LEU A CA 1 ATOM 140 C C . LEU A 1 9 ? 2.152 1.956 1.562 1.00 0.00 ? ? ? ? ? ? 9 LEU A C 1 ATOM 141 O O . LEU A 1 9 ? 2.131 3.067 2.090 1.00 0.00 ? ? ? ? ? ? 9 LEU A O 1 ATOM 142 C CB . LEU A 1 9 ? 1.767 3.129 -0.719 1.00 0.00 ? ? ? ? ? ? 9 LEU A CB 1 ATOM 143 C CG . LEU A 1 9 ? 2.948 3.896 -1.379 1.00 0.00 ? ? ? ? ? ? 9 LEU A CG 1 ATOM 144 C CD1 . LEU A 1 9 ? 3.738 2.962 -2.309 1.00 0.00 ? ? ? ? ? ? 9 LEU A CD1 1 ATOM 145 C CD2 . LEU A 1 9 ? 2.477 5.120 -2.181 1.00 0.00 ? ? ? ? ? ? 9 LEU A CD2 1 ATOM 146 H H . LEU A 1 9 ? 0.284 0.522 0.022 1.00 0.00 ? ? ? ? ? ? 9 LEU A H 1 ATOM 147 H HA . LEU A 1 9 ? 3.089 1.439 -0.301 1.00 0.00 ? ? ? ? ? ? 9 LEU A HA 1 ATOM 148 H HB2 . LEU A 1 9 ? 0.998 2.957 -1.497 1.00 0.00 ? ? ? ? ? ? 9 LEU A HB2 1 ATOM 149 H HB3 . LEU A 1 9 ? 1.265 3.794 0.011 1.00 0.00 ? ? ? ? ? ? 9 LEU A HB3 1 ATOM 150 H HG . LEU A 1 9 ? 3.641 4.244 -0.585 1.00 0.00 ? ? ? ? ? ? 9 LEU A HG 1 ATOM 151 H HD11 . LEU A 1 9 ? 4.597 3.478 -2.773 1.00 0.00 ? ? ? ? ? ? 9 LEU A HD11 1 ATOM 152 H HD12 . LEU A 1 9 ? 4.152 2.097 -1.758 1.00 0.00 ? ? ? ? ? ? 9 LEU A HD12 1 ATOM 153 H HD13 . LEU A 1 9 ? 3.112 2.561 -3.130 1.00 0.00 ? ? ? ? ? ? 9 LEU A HD13 1 ATOM 154 H HD21 . LEU A 1 9 ? 1.992 5.871 -1.532 1.00 0.00 ? ? ? ? ? ? 9 LEU A HD21 1 ATOM 155 H HD22 . LEU A 1 9 ? 3.319 5.639 -2.674 1.00 0.00 ? ? ? ? ? ? 9 LEU A HD22 1 ATOM 156 H HD23 . LEU A 1 9 ? 1.749 4.852 -2.970 1.00 0.00 ? ? ? ? ? ? 9 LEU A HD23 1 ATOM 157 N N . LYS A 1 10 ? 2.306 0.844 2.313 1.00 0.00 ? ? ? ? ? ? 10 LYS A N 1 ATOM 158 C CA . LYS A 1 10 ? 2.777 0.818 3.745 1.00 0.00 ? ? ? ? ? ? 10 LYS A CA 1 ATOM 159 C C . LYS A 1 10 ? 4.078 -0.048 4.065 1.00 0.00 ? ? ? ? ? ? 10 LYS A C 1 ATOM 160 O O . LYS A 1 10 ? 4.416 -0.329 5.209 1.00 0.00 ? ? ? ? ? ? 10 LYS A O 1 ATOM 161 C CB . LYS A 1 10 ? 1.552 0.372 4.579 1.00 0.00 ? ? ? ? ? ? 10 LYS A CB 1 ATOM 162 C CG . LYS A 1 10 ? 0.261 1.199 4.440 1.00 0.00 ? ? ? ? ? ? 10 LYS A CG 1 ATOM 163 C CD . LYS A 1 10 ? 0.261 2.426 5.374 1.00 0.00 ? ? ? ? ? ? 10 LYS A CD 1 ATOM 164 C CE . LYS A 1 10 ? -0.732 3.501 4.912 1.00 0.00 ? ? ? ? ? ? 10 LYS A CE 1 ATOM 165 N NZ . LYS A 1 10 ? -1.938 2.851 4.361 1.00 0.00 ? ? ? ? ? ? 10 LYS A NZ 1 ATOM 166 H H . LYS A 1 10 ? 2.262 -0.032 1.790 1.00 0.00 ? ? ? ? ? ? 10 LYS A H 1 ATOM 167 H HA . LYS A 1 10 ? 3.129 1.844 3.909 1.00 0.00 ? ? ? ? ? ? 10 LYS A HA 1 ATOM 168 H HB2 . LYS A 1 10 ? 1.358 -0.701 4.238 1.00 0.00 ? ? ? ? ? ? 10 LYS A HB2 1 ATOM 169 H HB3 . LYS A 1 10 ? 1.813 0.265 5.648 1.00 0.00 ? ? ? ? ? ? 10 LYS A HB3 1 ATOM 170 H HG2 . LYS A 1 10 ? 0.130 1.537 3.391 1.00 0.00 ? ? ? ? ? ? 10 LYS A HG2 1 ATOM 171 H HG3 . LYS A 1 10 ? -0.624 0.564 4.655 1.00 0.00 ? ? ? ? ? ? 10 LYS A HG3 1 ATOM 172 H HD2 . LYS A 1 10 ? 0.014 2.108 6.406 1.00 0.00 ? ? ? ? ? ? 10 LYS A HD2 1 ATOM 173 H HD3 . LYS A 1 10 ? 1.284 2.849 5.427 1.00 0.00 ? ? ? ? ? ? 10 LYS A HD3 1 ATOM 174 H HE2 . LYS A 1 10 ? -1.006 4.169 5.753 1.00 0.00 ? ? ? ? ? ? 10 LYS A HE2 1 ATOM 175 H HE3 . LYS A 1 10 ? -0.269 4.151 4.141 1.00 0.00 ? ? ? ? ? ? 10 LYS A HE3 1 ATOM 176 H HZ1 . LYS A 1 10 ? -2.592 2.600 5.111 1.00 0.00 ? ? ? ? ? ? 10 LYS A HZ1 1 ATOM 177 H HZ3 . LYS A 1 10 ? -2.456 3.487 3.743 1.00 0.00 ? ? ? ? ? ? 10 LYS A HZ3 1 ATOM 178 N N . GLU A 1 11 ? 4.827 -0.375 2.995 1.00 0.00 ? ? ? ? ? ? 11 GLU A N 1 ATOM 179 C CA . GLU A 1 11 ? 6.265 -0.780 3.041 1.00 0.00 ? ? ? ? ? ? 11 GLU A CA 1 ATOM 180 C C . GLU A 1 11 ? 7.314 0.362 2.737 1.00 0.00 ? ? ? ? ? ? 11 GLU A C 1 ATOM 181 O O . GLU A 1 11 ? 8.511 0.163 2.939 1.00 0.00 ? ? ? ? ? ? 11 GLU A O 1 ATOM 182 C CB . GLU A 1 11 ? 6.468 -2.098 2.234 1.00 0.00 ? ? ? ? ? ? 11 GLU A CB 1 ATOM 183 C CG . GLU A 1 11 ? 7.922 -2.638 2.144 1.00 0.00 ? ? ? ? ? ? 11 GLU A CG 1 ATOM 184 C CD . GLU A 1 11 ? 8.173 -3.841 1.244 1.00 0.00 ? ? ? ? ? ? 11 GLU A CD 1 ATOM 185 O OE1 . GLU A 1 11 ? 7.603 -4.022 0.171 1.00 0.00 ? ? ? ? ? ? 11 GLU A OE1 1 ATOM 186 O OE2 . GLU A 1 11 ? 9.126 -4.675 1.740 1.00 0.00 ? ? ? ? ? ? 11 GLU A OE2 1 ATOM 187 H H . GLU A 1 11 ? 4.374 -0.136 2.113 1.00 0.00 ? ? ? ? ? ? 11 GLU A H 1 ATOM 188 H HA . GLU A 1 11 ? 6.434 -1.015 4.104 1.00 0.00 ? ? ? ? ? ? 11 GLU A HA 1 ATOM 189 H HB2 . GLU A 1 11 ? 5.803 -2.886 2.645 1.00 0.00 ? ? ? ? ? ? 11 GLU A HB2 1 ATOM 190 H HB3 . GLU A 1 11 ? 6.093 -1.941 1.204 1.00 0.00 ? ? ? ? ? ? 11 GLU A HB3 1 ATOM 191 H HG2 . GLU A 1 11 ? 8.598 -1.834 1.806 1.00 0.00 ? ? ? ? ? ? 11 GLU A HG2 1 ATOM 192 H HG3 . GLU A 1 11 ? 8.276 -2.894 3.155 1.00 0.00 ? ? ? ? ? ? 11 GLU A HG3 1 ATOM 193 H HE2 . GLU A 1 11 ? 9.264 -5.383 1.110 1.00 0.00 ? ? ? ? ? ? 11 GLU A HE2 1 ATOM 194 N N . TYR A 1 12 ? 6.856 1.557 2.330 1.00 0.00 ? ? ? ? ? ? 12 TYR A N 1 ATOM 195 C CA . TYR A 1 12 ? 7.592 2.845 2.439 1.00 0.00 ? ? ? ? ? ? 12 TYR A CA 1 ATOM 196 C C . TYR A 1 12 ? 8.271 3.054 3.848 1.00 0.00 ? ? ? ? ? ? 12 TYR A C 1 ATOM 197 O O . TYR A 1 12 ? 8.520 2.120 4.609 1.00 0.00 ? ? ? ? ? ? 12 TYR A O 1 ATOM 198 C CB . TYR A 1 12 ? 6.651 4.050 2.083 1.00 0.00 ? ? ? ? ? ? 12 TYR A CB 1 ATOM 199 C CG . TYR A 1 12 ? 7.036 5.003 0.931 1.00 0.00 ? ? ? ? ? ? 12 TYR A CG 1 ATOM 200 C CD1 . TYR A 1 12 ? 8.379 5.155 0.569 1.00 0.00 ? ? ? ? ? ? 12 TYR A CD1 1 ATOM 201 C CD2 . TYR A 1 12 ? 6.059 5.741 0.248 1.00 0.00 ? ? ? ? ? ? 12 TYR A CD2 1 ATOM 202 C CE1 . TYR A 1 12 ? 8.744 6.049 -0.435 1.00 0.00 ? ? ? ? ? ? 12 TYR A CE1 1 ATOM 203 C CE2 . TYR A 1 12 ? 6.427 6.630 -0.762 1.00 0.00 ? ? ? ? ? ? 12 TYR A CE2 1 ATOM 204 C CZ . TYR A 1 12 ? 7.768 6.790 -1.094 1.00 0.00 ? ? ? ? ? ? 12 TYR A CZ 1 ATOM 205 O OH . TYR A 1 12 ? 8.128 7.672 -2.075 1.00 0.00 ? ? ? ? ? ? 12 TYR A OH 1 ATOM 206 H H . TYR A 1 12 ? 5.925 1.520 1.895 1.00 0.00 ? ? ? ? ? ? 12 TYR A H 1 ATOM 207 H HA . TYR A 1 12 ? 8.407 2.867 1.694 1.00 0.00 ? ? ? ? ? ? 12 TYR A HA 1 ATOM 208 H HB2 . TYR A 1 12 ? 5.634 3.639 1.902 1.00 0.00 ? ? ? ? ? ? 12 TYR A HB2 1 ATOM 209 H HB3 . TYR A 1 12 ? 6.518 4.667 2.992 1.00 0.00 ? ? ? ? ? ? 12 TYR A HB3 1 ATOM 210 H HD1 . TYR A 1 12 ? 9.146 4.585 1.074 1.00 0.00 ? ? ? ? ? ? 12 TYR A HD1 1 ATOM 211 H HD2 . TYR A 1 12 ? 5.016 5.637 0.508 1.00 0.00 ? ? ? ? ? ? 12 TYR A HD2 1 ATOM 212 H HE1 . TYR A 1 12 ? 9.786 6.162 -0.698 1.00 0.00 ? ? ? ? ? ? 12 TYR A HE1 1 ATOM 213 H HE2 . TYR A 1 12 ? 5.673 7.205 -1.281 1.00 0.00 ? ? ? ? ? ? 12 TYR A HE2 1 ATOM 214 H HH . TYR A 1 12 ? 8.753 8.299 -1.707 1.00 0.00 ? ? ? ? ? ? 12 TYR A HH 1 ATOM 215 N N . ASN A 1 13 ? 8.530 4.330 4.230 1.00 0.00 ? ? ? ? ? ? 13 ASN A N 1 ATOM 216 C CA . ASN A 1 13 ? 8.865 4.774 5.618 1.00 0.00 ? ? ? ? ? ? 13 ASN A CA 1 ATOM 217 C C . ASN A 1 13 ? 8.650 3.728 6.775 1.00 0.00 ? ? ? ? ? ? 13 ASN A C 1 ATOM 218 O O . ASN A 1 13 ? 7.626 3.784 7.458 1.00 0.00 ? ? ? ? ? ? 13 ASN A O 1 ATOM 219 C CB . ASN A 1 13 ? 8.124 6.111 5.924 1.00 0.00 ? ? ? ? ? ? 13 ASN A CB 1 ATOM 220 C CG . ASN A 1 13 ? 8.369 6.785 7.277 1.00 0.00 ? ? ? ? ? ? 13 ASN A CG 1 ATOM 221 O OD1 . ASN A 1 13 ? 9.405 7.394 7.508 1.00 0.00 ? ? ? ? ? ? 13 ASN A OD1 1 ATOM 222 N ND2 . ASN A 1 13 ? 7.445 6.749 8.203 1.00 0.00 ? ? ? ? ? ? 13 ASN A ND2 1 ATOM 223 H H . ASN A 1 13 ? 8.326 5.006 3.478 1.00 0.00 ? ? ? ? ? ? 13 ASN A H 1 ATOM 224 H HA . ASN A 1 13 ? 9.949 4.999 5.646 1.00 0.00 ? ? ? ? ? ? 13 ASN A HA 1 ATOM 225 H HB2 . ASN A 1 13 ? 8.365 6.850 5.138 1.00 0.00 ? ? ? ? ? ? 13 ASN A HB2 1 ATOM 226 H HB3 . ASN A 1 13 ? 7.035 5.956 5.823 1.00 0.00 ? ? ? ? ? ? 13 ASN A HB3 1 ATOM 227 H HD21 . ASN A 1 13 ? 6.533 6.379 7.919 1.00 0.00 ? ? ? ? ? ? 13 ASN A HD21 1 ATOM 228 H HD22 . ASN A 1 13 ? 7.651 7.373 8.986 1.00 0.00 ? ? ? ? ? ? 13 ASN A HD22 1 ATOM 229 N N . LEU A 1 14 ? 9.603 2.808 7.013 1.00 0.00 ? ? ? ? ? ? 14 LEU A N 1 ATOM 230 C CA . LEU A 1 14 ? 9.543 1.829 8.143 1.00 0.00 ? ? ? ? ? ? 14 LEU A CA 1 ATOM 231 C C . LEU A 1 14 ? 10.928 1.268 8.631 1.00 0.00 ? ? ? ? ? ? 14 LEU A C 1 ATOM 232 O O . LEU A 1 14 ? 11.032 0.827 9.778 1.00 0.00 ? ? ? ? ? ? 14 LEU A O 1 ATOM 233 C CB . LEU A 1 14 ? 8.551 0.682 7.782 1.00 0.00 ? ? ? ? ? ? 14 LEU A CB 1 ATOM 234 C CG . LEU A 1 14 ? 8.675 -0.665 8.547 1.00 0.00 ? ? ? ? ? ? 14 LEU A CG 1 ATOM 235 C CD1 . LEU A 1 14 ? 7.889 -0.599 9.866 1.00 0.00 ? ? ? ? ? ? 14 LEU A CD1 1 ATOM 236 C CD2 . LEU A 1 14 ? 8.170 -1.864 7.725 1.00 0.00 ? ? ? ? ? ? 14 LEU A CD2 1 ATOM 237 H H . LEU A 1 14 ? 10.353 2.789 6.311 1.00 0.00 ? ? ? ? ? ? 14 LEU A H 1 ATOM 238 H HA . LEU A 1 14 ? 9.125 2.350 9.028 1.00 0.00 ? ? ? ? ? ? 14 LEU A HA 1 ATOM 239 H HB2 . LEU A 1 14 ? 7.520 1.068 7.899 1.00 0.00 ? ? ? ? ? ? 14 LEU A HB2 1 ATOM 240 H HB3 . LEU A 1 14 ? 8.641 0.471 6.698 1.00 0.00 ? ? ? ? ? ? 14 LEU A HB3 1 ATOM 241 H HG . LEU A 1 14 ? 9.742 -0.837 8.798 1.00 0.00 ? ? ? ? ? ? 14 LEU A HG 1 ATOM 242 H HD11 . LEU A 1 14 ? 6.976 0.018 9.767 1.00 0.00 ? ? ? ? ? ? 14 LEU A HD11 1 ATOM 243 H HD12 . LEU A 1 14 ? 7.555 -1.599 10.197 1.00 0.00 ? ? ? ? ? ? 14 LEU A HD12 1 ATOM 244 H HD13 . LEU A 1 14 ? 8.488 -0.166 10.689 1.00 0.00 ? ? ? ? ? ? 14 LEU A HD13 1 ATOM 245 H HD21 . LEU A 1 14 ? 7.796 -2.678 8.373 1.00 0.00 ? ? ? ? ? ? 14 LEU A HD21 1 ATOM 246 H HD22 . LEU A 1 14 ? 7.329 -1.585 7.063 1.00 0.00 ? ? ? ? ? ? 14 LEU A HD22 1 ATOM 247 H HD23 . LEU A 1 14 ? 8.962 -2.295 7.084 1.00 0.00 ? ? ? ? ? ? 14 LEU A HD23 1 ATOM 248 N N . VAL A 1 15 ? 11.984 1.297 7.796 1.00 0.00 ? ? ? ? ? ? 15 VAL A N 1 ATOM 249 C CA . VAL A 1 15 ? 13.377 0.948 8.215 1.00 0.00 ? ? ? ? ? ? 15 VAL A CA 1 ATOM 250 C C . VAL A 1 15 ? 14.294 2.133 7.819 1.00 0.00 ? ? ? ? ? ? 15 VAL A C 1 ATOM 251 O O . VAL A 1 15 ? 13.896 3.098 7.161 1.00 0.00 ? ? ? ? ? ? 15 VAL A O 1 ATOM 252 C CB . VAL A 1 15 ? 13.808 -0.425 7.584 1.00 0.00 ? ? ? ? ? ? 15 VAL A CB 1 ATOM 253 C CG1 . VAL A 1 15 ? 15.210 -0.906 8.029 1.00 0.00 ? ? ? ? ? ? 15 VAL A CG1 1 ATOM 254 C CG2 . VAL A 1 15 ? 12.834 -1.589 7.896 1.00 0.00 ? ? ? ? ? ? 15 VAL A CG2 1 ATOM 255 H H . VAL A 1 15 ? 11.757 1.604 6.842 1.00 0.00 ? ? ? ? ? ? 15 VAL A H 1 ATOM 256 H HA . VAL A 1 15 ? 13.442 0.849 9.319 1.00 0.00 ? ? ? ? ? ? 15 VAL A HA 1 ATOM 257 H HB . VAL A 1 15 ? 13.834 -0.296 6.484 1.00 0.00 ? ? ? ? ? ? 15 VAL A HB 1 ATOM 258 H HG11 . VAL A 1 15 ? 16.021 -0.368 7.501 1.00 0.00 ? ? ? ? ? ? 15 VAL A HG11 1 ATOM 259 H HG12 . VAL A 1 15 ? 15.376 -0.773 9.114 1.00 0.00 ? ? ? ? ? ? 15 VAL A HG12 1 ATOM 260 H HG13 . VAL A 1 15 ? 15.358 -1.983 7.824 1.00 0.00 ? ? ? ? ? ? 15 VAL A HG13 1 ATOM 261 H HG21 . VAL A 1 15 ? 13.147 -2.536 7.418 1.00 0.00 ? ? ? ? ? ? 15 VAL A HG21 1 ATOM 262 H HG22 . VAL A 1 15 ? 12.746 -1.777 8.982 1.00 0.00 ? ? ? ? ? ? 15 VAL A HG22 1 ATOM 263 H HG23 . VAL A 1 15 ? 11.815 -1.377 7.523 1.00 0.00 ? ? ? ? ? ? 15 VAL A HG23 1 ATOM 264 N N . NH2 A 1 16 ? 15.684 2.014 8.312 1.00 0.00 ? ? ? ? ? ? 16 NH2 A N 1 ATOM 265 H HN1 . NH2 A 1 16 ? 15.959 1.206 8.888 1.00 0.00 ? ? ? ? ? ? 16 NH2 A HN1 1 ATOM 266 H HN2 . NH2 A 1 16 ? 16.377 2.740 8.079 1.00 0.00 ? ? ? ? ? ? 16 NH2 A HN2 1 #