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101m.cif
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101m.cif
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data_101M
#
_entry.id 101M
#
_audit_conform.dict_name mmcif_pdbx.dic
_audit_conform.dict_version 5.290
_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
#
loop_
_database_2.database_id
_database_2.database_code
PDB 101M
WWPDB D_1000170003
#
_pdbx_database_status.status_code REL
_pdbx_database_status.entry_id 101M
_pdbx_database_status.recvd_initial_deposition_date 1997-12-13
_pdbx_database_status.deposit_site ?
_pdbx_database_status.process_site BNL
_pdbx_database_status.status_code_sf REL
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.SG_entry ?
_pdbx_database_status.pdb_format_compatible Y
_pdbx_database_status.status_code_cs ?
_pdbx_database_status.methods_development_category ?
#
loop_
_audit_author.name
_audit_author.pdbx_ordinal
'Smith, R.D.' 1
'Olson, J.S.' 2
'Phillips Jr., G.N.' 3
#
_citation.id primary
_citation.title
'Correlations between Bound N-Alkyl Isocyanide Orientations and Pathways for Ligand Binding in Recombinant Myoglobins'
_citation.journal_abbrev 'Thesis, Rice'
_citation.journal_volume ?
_citation.page_first ?
_citation.page_last ?
_citation.year 1999
_citation.journal_id_ASTM ?
_citation.country US
_citation.journal_id_ISSN ?
_citation.journal_id_CSD 0806
_citation.book_publisher ?
_citation.pdbx_database_id_PubMed -1
_citation.pdbx_database_id_DOI ?
#
_citation_author.citation_id primary
_citation_author.name 'Smith, R.D.'
_citation_author.ordinal 1
#
_cell.entry_id 101M
_cell.length_a 91.670
_cell.length_b 91.670
_cell.length_c 45.970
_cell.angle_alpha 90.00
_cell.angle_beta 90.00
_cell.angle_gamma 120.00
_cell.Z_PDB 6
_cell.pdbx_unique_axis ?
#
_symmetry.entry_id 101M
_symmetry.space_group_name_H-M 'P 6'
_symmetry.pdbx_full_space_group_name_H-M ?
_symmetry.cell_setting ?
_symmetry.Int_Tables_number 168
#
loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.formula_weight
_entity.pdbx_number_of_molecules
_entity.pdbx_ec
_entity.pdbx_mutation
_entity.pdbx_fragment
_entity.details
1 polymer man MYOGLOBIN 17317.121 1 ? 'INS(M0), F46V, D122N' ? ?
2 non-polymer syn 'SULFATE ION' 96.063 1 ? ? ? ?
3 non-polymer syn 'PROTOPORPHYRIN IX CONTAINING FE' 616.487 1 ? ? ? ?
4 non-polymer syn 'N-BUTYL ISOCYANIDE' 83.132 1 ? ? ? ?
5 water nat water 18.015 138 ? ? ? ?
#
_entity_poly.entity_id 1
_entity_poly.type 'polypeptide(L)'
_entity_poly.nstd_linkage no
_entity_poly.nstd_monomer no
_entity_poly.pdbx_seq_one_letter_code
;MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRVKHLKTEAEMKASEDLKKHGVTVLTALGAILKKK
GHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKELGYQG
;
_entity_poly.pdbx_seq_one_letter_code_can
;MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRVKHLKTEAEMKASEDLKKHGVTVLTALGAILKKK
GHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKELGYQG
;
_entity_poly.pdbx_strand_id A
_entity_poly.pdbx_target_identifier ?
#
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.num
_entity_poly_seq.mon_id
_entity_poly_seq.hetero
1 1 MET n
1 2 VAL n
1 3 LEU n
1 4 SER n
1 5 GLU n
1 6 GLY n
1 7 GLU n
1 8 TRP n
1 9 GLN n
1 10 LEU n
1 11 VAL n
1 12 LEU n
1 13 HIS n
1 14 VAL n
1 15 TRP n
1 16 ALA n
1 17 LYS n
1 18 VAL n
1 19 GLU n
1 20 ALA n
1 21 ASP n
1 22 VAL n
1 23 ALA n
1 24 GLY n
1 25 HIS n
1 26 GLY n
1 27 GLN n
1 28 ASP n
1 29 ILE n
1 30 LEU n
1 31 ILE n
1 32 ARG n
1 33 LEU n
1 34 PHE n
1 35 LYS n
1 36 SER n
1 37 HIS n
1 38 PRO n
1 39 GLU n
1 40 THR n
1 41 LEU n
1 42 GLU n
1 43 LYS n
1 44 PHE n
1 45 ASP n
1 46 ARG n
1 47 VAL n
1 48 LYS n
1 49 HIS n
1 50 LEU n
1 51 LYS n
1 52 THR n
1 53 GLU n
1 54 ALA n
1 55 GLU n
1 56 MET n
1 57 LYS n
1 58 ALA n
1 59 SER n
1 60 GLU n
1 61 ASP n
1 62 LEU n
1 63 LYS n
1 64 LYS n
1 65 HIS n
1 66 GLY n
1 67 VAL n
1 68 THR n
1 69 VAL n
1 70 LEU n
1 71 THR n
1 72 ALA n
1 73 LEU n
1 74 GLY n
1 75 ALA n
1 76 ILE n
1 77 LEU n
1 78 LYS n
1 79 LYS n
1 80 LYS n
1 81 GLY n
1 82 HIS n
1 83 HIS n
1 84 GLU n
1 85 ALA n
1 86 GLU n
1 87 LEU n
1 88 LYS n
1 89 PRO n
1 90 LEU n
1 91 ALA n
1 92 GLN n
1 93 SER n
1 94 HIS n
1 95 ALA n
1 96 THR n
1 97 LYS n
1 98 HIS n
1 99 LYS n
1 100 ILE n
1 101 PRO n
1 102 ILE n
1 103 LYS n
1 104 TYR n
1 105 LEU n
1 106 GLU n
1 107 PHE n
1 108 ILE n
1 109 SER n
1 110 GLU n
1 111 ALA n
1 112 ILE n
1 113 ILE n
1 114 HIS n
1 115 VAL n
1 116 LEU n
1 117 HIS n
1 118 SER n
1 119 ARG n
1 120 HIS n
1 121 PRO n
1 122 GLY n
1 123 ASN n
1 124 PHE n
1 125 GLY n
1 126 ALA n
1 127 ASP n
1 128 ALA n
1 129 GLN n
1 130 GLY n
1 131 ALA n
1 132 MET n
1 133 ASN n
1 134 LYS n
1 135 ALA n
1 136 LEU n
1 137 GLU n
1 138 LEU n
1 139 PHE n
1 140 ARG n
1 141 LYS n
1 142 ASP n
1 143 ILE n
1 144 ALA n
1 145 ALA n
1 146 LYS n
1 147 TYR n
1 148 LYS n
1 149 GLU n
1 150 LEU n
1 151 GLY n
1 152 TYR n
1 153 GLN n
1 154 GLY n
#
_entity_src_gen.entity_id 1
_entity_src_gen.pdbx_src_id 1
_entity_src_gen.pdbx_alt_source_flag sample
_entity_src_gen.pdbx_seq_type ?
_entity_src_gen.pdbx_beg_seq_num ?
_entity_src_gen.pdbx_end_seq_num ?
_entity_src_gen.gene_src_common_name 'sperm whale'
_entity_src_gen.gene_src_genus Physeter
_entity_src_gen.pdbx_gene_src_gene ?
_entity_src_gen.gene_src_species ?
_entity_src_gen.gene_src_strain ?
_entity_src_gen.gene_src_tissue 'SKELETAL MUSCLE'
_entity_src_gen.gene_src_tissue_fraction ?
_entity_src_gen.gene_src_details ?
_entity_src_gen.pdbx_gene_src_fragment ?
_entity_src_gen.pdbx_gene_src_scientific_name 'Physeter catodon'
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 9755
_entity_src_gen.pdbx_gene_src_variant ?
_entity_src_gen.pdbx_gene_src_cell_line ?
_entity_src_gen.pdbx_gene_src_atcc ?
_entity_src_gen.pdbx_gene_src_organ SKELETAL
_entity_src_gen.pdbx_gene_src_organelle ?
_entity_src_gen.pdbx_gene_src_cell ?
_entity_src_gen.pdbx_gene_src_cellular_location CYTOPLASM
_entity_src_gen.host_org_common_name ?
_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli'
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 562
_entity_src_gen.host_org_genus Escherichia
_entity_src_gen.pdbx_host_org_gene ?
_entity_src_gen.pdbx_host_org_organ ?
_entity_src_gen.host_org_species ?
_entity_src_gen.pdbx_host_org_tissue ?
_entity_src_gen.pdbx_host_org_tissue_fraction ?
_entity_src_gen.pdbx_host_org_strain 'PHAGE RESISTANT TB1'
_entity_src_gen.pdbx_host_org_variant ?
_entity_src_gen.pdbx_host_org_cell_line ?
_entity_src_gen.pdbx_host_org_atcc ?
_entity_src_gen.pdbx_host_org_culture_collection ?
_entity_src_gen.pdbx_host_org_cell ?
_entity_src_gen.pdbx_host_org_organelle ?
_entity_src_gen.pdbx_host_org_cellular_location ?
_entity_src_gen.pdbx_host_org_vector_type PLASMID
_entity_src_gen.pdbx_host_org_vector ?
_entity_src_gen.host_org_details ?
_entity_src_gen.expression_system_id ?
_entity_src_gen.plasmid_name 'PEMBL 19+'
_entity_src_gen.plasmid_details ?
_entity_src_gen.pdbx_description ?
#
_struct_ref.id 1
_struct_ref.db_name UNP
_struct_ref.db_code MYG_PHYCA
_struct_ref.entity_id 1
_struct_ref.pdbx_db_accession P02185
_struct_ref.pdbx_align_begin 1
_struct_ref.pdbx_seq_one_letter_code
;VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKG
HHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGYQG
;
_struct_ref.pdbx_db_isoform ?
#
_struct_ref_seq.align_id 1
_struct_ref_seq.ref_id 1
_struct_ref_seq.pdbx_PDB_id_code 101M
_struct_ref_seq.pdbx_strand_id A
_struct_ref_seq.seq_align_beg 2
_struct_ref_seq.pdbx_seq_align_beg_ins_code ?
_struct_ref_seq.seq_align_end 154
_struct_ref_seq.pdbx_seq_align_end_ins_code ?
_struct_ref_seq.pdbx_db_accession P02185
_struct_ref_seq.db_align_beg 1
_struct_ref_seq.pdbx_db_align_beg_ins_code ?
_struct_ref_seq.db_align_end 153
_struct_ref_seq.pdbx_db_align_end_ins_code ?
_struct_ref_seq.pdbx_auth_seq_align_beg 1
_struct_ref_seq.pdbx_auth_seq_align_end 153
#
loop_
_struct_ref_seq_dif.align_id
_struct_ref_seq_dif.pdbx_pdb_id_code
_struct_ref_seq_dif.mon_id
_struct_ref_seq_dif.pdbx_pdb_strand_id
_struct_ref_seq_dif.seq_num
_struct_ref_seq_dif.pdbx_pdb_ins_code
_struct_ref_seq_dif.pdbx_seq_db_name
_struct_ref_seq_dif.pdbx_seq_db_accession_code
_struct_ref_seq_dif.db_mon_id
_struct_ref_seq_dif.pdbx_seq_db_seq_num
_struct_ref_seq_dif.details
_struct_ref_seq_dif.pdbx_auth_seq_num
_struct_ref_seq_dif.pdbx_ordinal
1 101M VAL A 47 ? UNP P02185 PHE 46 ENGINEERED 46 1
1 101M ASN A 123 ? UNP P02185 ASP 122 ENGINEERED 122 2
#
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
ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093
ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209
ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118
ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103
GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129
GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067
HEM non-polymer . 'PROTOPORPHYRIN IX CONTAINING FE' HEME 'C34 H32 Fe N4 O4' 616.487
HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162
HOH non-polymer . WATER ? 'H2 O' 18.015
ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173
LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173
LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195
MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211
NBN non-polymer . 'N-BUTYL ISOCYANIDE' ? 'C5 H9 N' 83.132
PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189
PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130
SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093
SO4 non-polymer . 'SULFATE ION' ? 'O4 S -2' 96.063
THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119
TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225
TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189
VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146
#
_exptl.entry_id 101M
_exptl.method 'X-RAY DIFFRACTION'
_exptl.crystals_number 1
#
_exptl_crystal.id 1
_exptl_crystal.density_meas ?
_exptl_crystal.density_Matthews 3.09
_exptl_crystal.density_percent_sol 60.2
_exptl_crystal.description ?
#
_exptl_crystal_grow.crystal_id 1
_exptl_crystal_grow.method ?
_exptl_crystal_grow.temp ?
_exptl_crystal_grow.temp_details ?
_exptl_crystal_grow.pH 9.0
_exptl_crystal_grow.pdbx_pH_range ?
_exptl_crystal_grow.pdbx_details '3.0 M AMMONIUM SULFATE, 20 MM TRIS, 1MM EDTA, PH 9.0'
#
_diffrn.id 1
_diffrn.ambient_temp 292
_diffrn.ambient_temp_details ?
_diffrn.crystal_id 1
#
_diffrn_detector.diffrn_id 1
_diffrn_detector.detector 'IMAGE PLATE'
_diffrn_detector.type RIGAKU
_diffrn_detector.pdbx_collection_date 1994-09
_diffrn_detector.details 'PINHOLE COLLIMATOR'
#
_diffrn_radiation.diffrn_id 1
_diffrn_radiation.wavelength_id 1
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M
_diffrn_radiation.monochromator 'GRAPHITE(002)'
_diffrn_radiation.pdbx_diffrn_protocol ?
_diffrn_radiation.pdbx_scattering_type x-ray
#
_diffrn_radiation_wavelength.id 1
_diffrn_radiation_wavelength.wavelength 1.5418
_diffrn_radiation_wavelength.wt 1.0
#
_diffrn_source.diffrn_id 1
_diffrn_source.source 'ROTATING ANODE'
_diffrn_source.type SIEMENS
_diffrn_source.pdbx_synchrotron_site ?
_diffrn_source.pdbx_synchrotron_beamline ?
_diffrn_source.pdbx_wavelength 1.5418
_diffrn_source.pdbx_wavelength_list ?
#
_reflns.entry_id 101M
_reflns.observed_criterion_sigma_I 0.
_reflns.observed_criterion_sigma_F ?
_reflns.d_resolution_low 6.00
_reflns.d_resolution_high 2.07
_reflns.number_obs 13624
_reflns.number_all ?
_reflns.percent_possible_obs 99.9
_reflns.pdbx_Rmerge_I_obs 0.0700000
_reflns.pdbx_Rsym_value ?
_reflns.pdbx_netI_over_sigmaI ?
_reflns.B_iso_Wilson_estimate 14.0
_reflns.pdbx_redundancy 7.45
_reflns.pdbx_diffrn_id 1
_reflns.pdbx_ordinal 1
#
_reflns_shell.d_res_high 2.07
_reflns_shell.d_res_low 2.08
_reflns_shell.percent_possible_all 100.
_reflns_shell.Rmerge_I_obs 0.2970000
_reflns_shell.pdbx_Rsym_value ?
_reflns_shell.meanI_over_sigI_obs ?
_reflns_shell.pdbx_redundancy 7.1
_reflns_shell.pdbx_diffrn_id ?
_reflns_shell.pdbx_ordinal 1
#
_refine.entry_id 101M
_refine.ls_number_reflns_obs 12340
_refine.ls_number_reflns_all ?
_refine.pdbx_ls_sigma_I ?
_refine.pdbx_ls_sigma_F 0.0
_refine.pdbx_data_cutoff_high_absF 10000000.00
_refine.pdbx_data_cutoff_low_absF 0.00100
_refine.pdbx_data_cutoff_high_rms_absF ?
_refine.ls_d_res_low 5.00
_refine.ls_d_res_high 2.07
_refine.ls_percent_reflns_obs 97.8
_refine.ls_R_factor_obs 0.1570000
_refine.ls_R_factor_all ?
_refine.ls_R_factor_R_work 0.1570000
_refine.ls_R_factor_R_free 0.2020000
_refine.ls_R_factor_R_free_error 0.006
_refine.ls_R_factor_R_free_error_details ?
_refine.ls_percent_reflns_R_free 9.9
_refine.ls_number_reflns_R_free 1220
_refine.ls_number_parameters ?
_refine.ls_number_restraints ?
_refine.occupancy_min ?
_refine.occupancy_max ?
_refine.B_iso_mean 24.8
_refine.aniso_B[1][1] ?
_refine.aniso_B[2][2] ?
_refine.aniso_B[3][3] ?
_refine.aniso_B[1][2] ?
_refine.aniso_B[1][3] ?
_refine.aniso_B[2][3] ?
_refine.solvent_model_details ?
_refine.solvent_model_param_ksol ?
_refine.solvent_model_param_bsol ?
_refine.pdbx_ls_cross_valid_method THROUGHOUT
_refine.details ?
_refine.pdbx_starting_model 'SPERM WHALE MYOGLOBIN 0M, D122N (DEOXY)'
_refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT'
_refine.pdbx_isotropic_thermal_model RESTRAINED
_refine.pdbx_stereochemistry_target_values ?
_refine.pdbx_stereochem_target_val_spec_case ?
_refine.pdbx_R_Free_selection_details RANDOM
_refine.pdbx_overall_ESU_R ?
_refine.pdbx_overall_ESU_R_Free ?
_refine.overall_SU_ML ?
_refine.overall_SU_B ?
_refine.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine.pdbx_diffrn_id 1
_refine.pdbx_TLS_residual_ADP_flag ?
_refine.correlation_coeff_Fo_to_Fc ?
_refine.correlation_coeff_Fo_to_Fc_free ?
_refine.pdbx_solvent_vdw_probe_radii ?
_refine.pdbx_solvent_ion_probe_radii ?
_refine.pdbx_solvent_shrinkage_radii ?
_refine.pdbx_overall_phase_error ?
_refine.overall_SU_R_Cruickshank_DPI ?
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ?
_refine.pdbx_overall_SU_R_Blow_DPI ?
_refine.pdbx_overall_SU_R_free_Blow_DPI ?
#
_refine_analyze.entry_id 101M
_refine_analyze.Luzzati_coordinate_error_obs 0.18
_refine_analyze.Luzzati_sigma_a_obs 0.17
_refine_analyze.Luzzati_d_res_low_obs 5.00
_refine_analyze.Luzzati_coordinate_error_free 0.23
_refine_analyze.Luzzati_sigma_a_free 0.15
_refine_analyze.Luzzati_d_res_low_free ?
_refine_analyze.number_disordered_residues ?
_refine_analyze.occupancy_sum_hydrogen ?
_refine_analyze.occupancy_sum_non_hydrogen ?
_refine_analyze.pdbx_refine_id 'X-RAY DIFFRACTION'
#
_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_hist.cycle_id LAST
_refine_hist.pdbx_number_atoms_protein 1221
_refine_hist.pdbx_number_atoms_nucleic_acid 0
_refine_hist.pdbx_number_atoms_ligand 49
_refine_hist.number_atoms_solvent 143
_refine_hist.number_atoms_total 1413
_refine_hist.d_res_high 2.07
_refine_hist.d_res_low 5.00
#
loop_
_refine_ls_restr.type
_refine_ls_restr.dev_ideal
_refine_ls_restr.dev_ideal_target
_refine_ls_restr.weight
_refine_ls_restr.number
_refine_ls_restr.pdbx_refine_id
_refine_ls_restr.pdbx_restraint_function
x_bond_d 0.010 ? ? ? 'X-RAY DIFFRACTION' ?
x_bond_d_na ? ? ? ? 'X-RAY DIFFRACTION' ?
x_bond_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ?
x_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ?
x_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ?
x_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ?
x_angle_deg 1.4 ? ? ? 'X-RAY DIFFRACTION' ?
x_angle_deg_na ? ? ? ? 'X-RAY DIFFRACTION' ?
x_angle_deg_prot ? ? ? ? 'X-RAY DIFFRACTION' ?
x_dihedral_angle_d 18.9 ? ? ? 'X-RAY DIFFRACTION' ?
x_dihedral_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ?
x_dihedral_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ?
x_improper_angle_d 1.36 ? ? ? 'X-RAY DIFFRACTION' ?
x_improper_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ?
x_improper_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ?
x_mcbond_it 2.47 1.50 ? ? 'X-RAY DIFFRACTION' ?
x_mcangle_it 2.86 2.00 ? ? 'X-RAY DIFFRACTION' ?
x_scbond_it 8.73 2.50 ? ? 'X-RAY DIFFRACTION' ?
x_scangle_it 12.90 2.50 ? ? 'X-RAY DIFFRACTION' ?
#
_refine_ls_shell.pdbx_total_number_of_bins_used 8
_refine_ls_shell.d_res_high 2.07
_refine_ls_shell.d_res_low 2.16
_refine_ls_shell.number_reflns_R_work 1287
_refine_ls_shell.R_factor_R_work 0.2090000
_refine_ls_shell.percent_reflns_obs 92.9
_refine_ls_shell.R_factor_R_free 0.2110000
_refine_ls_shell.R_factor_R_free_error 0.017
_refine_ls_shell.percent_reflns_R_free 11.1
_refine_ls_shell.number_reflns_R_free 161
_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_ls_shell.number_reflns_all ?
_refine_ls_shell.R_factor_all ?
#
loop_
_pdbx_xplor_file.serial_no
_pdbx_xplor_file.param_file
_pdbx_xplor_file.topol_file
_pdbx_xplor_file.pdbx_refine_id
1 PARHCSDX.PRO TOPHCSDX.PRO 'X-RAY DIFFRACTION'
2 PARAMETER.HEME TOPOLOGY.HEME 'X-RAY DIFFRACTION'
3 PARAMETER.NBNC TOPOLOGY.NBNC 'X-RAY DIFFRACTION'
4 PARAM19.SOLV TOPH19.SOLV 'X-RAY DIFFRACTION'
#
_struct.entry_id 101M
_struct.title 'SPERM WHALE MYOGLOBIN F46V N-BUTYL ISOCYANIDE AT PH 9.0'
_struct.pdbx_descriptor 'MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, N-BUTYL ISOCYANIDE'
_struct.pdbx_model_details ?
_struct.pdbx_CASP_flag ?
_struct.pdbx_model_type_details ?
#
_struct_keywords.entry_id 101M
_struct_keywords.pdbx_keywords 'OXYGEN TRANSPORT'
_struct_keywords.text 'LIGAND BINDING, OXYGEN STORAGE, OXYGEN BINDING, HEME, OXYGEN TRANSPORT'
#
loop_
_struct_asym.id
_struct_asym.pdbx_blank_PDB_chainid_flag
_struct_asym.pdbx_modified
_struct_asym.entity_id
_struct_asym.details
A N N 1 ?
B N N 2 ?
C N N 3 ?
D N N 4 ?
E N N 5 ?
#
_struct_biol.id 1
#
loop_
_struct_conf.conf_type_id
_struct_conf.id
_struct_conf.pdbx_PDB_helix_id
_struct_conf.beg_label_comp_id
_struct_conf.beg_label_asym_id
_struct_conf.beg_label_seq_id
_struct_conf.pdbx_beg_PDB_ins_code
_struct_conf.end_label_comp_id
_struct_conf.end_label_asym_id
_struct_conf.end_label_seq_id
_struct_conf.pdbx_end_PDB_ins_code
_struct_conf.beg_auth_comp_id
_struct_conf.beg_auth_asym_id
_struct_conf.beg_auth_seq_id
_struct_conf.end_auth_comp_id
_struct_conf.end_auth_asym_id
_struct_conf.end_auth_seq_id
_struct_conf.pdbx_PDB_helix_class
_struct_conf.details
_struct_conf.pdbx_PDB_helix_length
HELX_P HELX_P1 1 SER A 4 ? GLU A 19 ? SER A 3 GLU A 18 1 ? 16
HELX_P HELX_P2 2 ASP A 21 ? SER A 36 ? ASP A 20 SER A 35 1 ? 16
HELX_P HELX_P3 3 HIS A 37 ? LYS A 43 ? HIS A 36 LYS A 42 1 ? 7
HELX_P HELX_P4 4 THR A 52 ? ALA A 58 ? THR A 51 ALA A 57 1 ? 7
HELX_P HELX_P5 5 SER A 59 ? LYS A 78 ? SER A 58 LYS A 77 1 ? 20
HELX_P HELX_P6 6 LEU A 87 ? ALA A 95 ? LEU A 86 ALA A 94 1 ? 9
HELX_P HELX_P7 7 PRO A 101 ? ARG A 119 ? PRO A 100 ARG A 118 1 ? 19
HELX_P HELX_P8 8 GLY A 125 ? LEU A 150 ? GLY A 124 LEU A 149 1 ? 26
#
_struct_conf_type.id HELX_P
_struct_conf_type.criteria ?
_struct_conf_type.reference ?
#
loop_
_struct_conn.id
_struct_conn.conn_type_id
_struct_conn.pdbx_leaving_atom_flag
_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
_struct_conn.pdbx_value_order
metalc1 metalc ? ? C HEM . FE ? ? ? 1_555 A HIS 94 NE2 ? ? A HEM 155 A HIS 93 1_555 ? ? ? ? ? ? ? 2.203 ?
metalc2 metalc ? ? C HEM . FE ? ? ? 1_555 D NBN . C ? ? A HEM 155 A NBN 156 1_555 ? ? ? ? ? ? ? 2.110 ?
#
_struct_conn_type.id metalc
_struct_conn_type.criteria ?
_struct_conn_type.reference ?
#
loop_
_struct_site.id
_struct_site.pdbx_evidence_code
_struct_site.pdbx_auth_asym_id
_struct_site.pdbx_auth_comp_id
_struct_site.pdbx_auth_seq_id
_struct_site.pdbx_auth_ins_code
_struct_site.pdbx_num_residues
_struct_site.details
HEM Unknown ? ? ? ? 1 'LIGAND BINDING SITE.'
AC1 Software ? ? ? ? 6 'BINDING SITE FOR RESIDUE SO4 A 157'
AC2 Software ? ? ? ? 13 'BINDING SITE FOR RESIDUE HEM A 155'
AC3 Software ? ? ? ? 5 'BINDING SITE FOR RESIDUE NBN A 156'
#
loop_
_struct_site_gen.id
_struct_site_gen.site_id
_struct_site_gen.pdbx_num_res
_struct_site_gen.label_comp_id
_struct_site_gen.label_asym_id
_struct_site_gen.label_seq_id
_struct_site_gen.pdbx_auth_ins_code
_struct_site_gen.auth_comp_id
_struct_site_gen.auth_asym_id
_struct_site_gen.auth_seq_id
_struct_site_gen.label_atom_id
_struct_site_gen.label_alt_id
_struct_site_gen.symmetry
_struct_site_gen.details
1 HEM 1 HEM C . ? HEM A 155 . ? 1_555 ?
2 AC1 6 SER A 4 ? SER A 3 . ? 1_556 ?
3 AC1 6 GLU A 5 ? GLU A 4 . ? 1_556 ?
4 AC1 6 THR A 52 ? THR A 51 . ? 1_555 ?
5 AC1 6 GLU A 53 ? GLU A 52 . ? 1_555 ?
6 AC1 6 HOH E . ? HOH A 268 . ? 1_555 ?
7 AC1 6 HOH E . ? HOH A 282 . ? 1_555 ?
8 AC2 13 LYS A 43 ? LYS A 42 . ? 1_555 ?
9 AC2 13 PHE A 44 ? PHE A 43 . ? 1_555 ?
10 AC2 13 ARG A 46 ? ARG A 45 . ? 1_555 ?
11 AC2 13 LEU A 90 ? LEU A 89 . ? 1_555 ?
12 AC2 13 SER A 93 ? SER A 92 . ? 1_555 ?
13 AC2 13 HIS A 94 ? HIS A 93 . ? 1_555 ?
14 AC2 13 HIS A 98 ? HIS A 97 . ? 1_555 ?
15 AC2 13 ILE A 100 ? ILE A 99 . ? 1_555 ?
16 AC2 13 TYR A 104 ? TYR A 103 . ? 1_555 ?
17 AC2 13 NBN D . ? NBN A 156 . ? 1_555 ?
18 AC2 13 HOH E . ? HOH A 286 . ? 1_555 ?
19 AC2 13 HOH E . ? HOH A 287 . ? 1_555 ?
20 AC2 13 HOH E . ? HOH A 304 . ? 1_555 ?
21 AC3 5 PHE A 44 ? PHE A 43 . ? 1_555 ?
22 AC3 5 HIS A 65 ? HIS A 64 . ? 1_555 ?
23 AC3 5 THR A 68 ? THR A 67 . ? 1_555 ?
24 AC3 5 VAL A 69 ? VAL A 68 . ? 1_555 ?
25 AC3 5 HEM C . ? HEM A 155 . ? 1_555 ?
#
_database_PDB_matrix.entry_id 101M
_database_PDB_matrix.origx[1][1] 1.000000
_database_PDB_matrix.origx[1][2] 0.000000
_database_PDB_matrix.origx[1][3] 0.000000
_database_PDB_matrix.origx[2][1] 0.000000
_database_PDB_matrix.origx[2][2] 1.000000
_database_PDB_matrix.origx[2][3] 0.000000
_database_PDB_matrix.origx[3][1] 0.000000
_database_PDB_matrix.origx[3][2] 0.000000
_database_PDB_matrix.origx[3][3] 1.000000
_database_PDB_matrix.origx_vector[1] 0.00000
_database_PDB_matrix.origx_vector[2] 0.00000
_database_PDB_matrix.origx_vector[3] 0.00000
#
_atom_sites.entry_id 101M
_atom_sites.fract_transf_matrix[1][1] 0.010909
_atom_sites.fract_transf_matrix[1][2] 0.006298
_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] 0.012596
_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] 0.021753
_atom_sites.fract_transf_vector[1] 0.00000
_atom_sites.fract_transf_vector[2] 0.00000
_atom_sites.fract_transf_vector[3] 0.00000
#
loop_
_atom_type.symbol
C
FE
N
O
S
#
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.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 . MET A 1 1 ? 24.277 8.374 -9.854 1.00 38.41 ? 0 MET A N 1
ATOM 2 C CA . MET A 1 1 ? 24.404 9.859 -9.939 1.00 37.90 ? 0 MET A CA 1
ATOM 3 C C . MET A 1 1 ? 25.814 10.249 -10.359 1.00 36.65 ? 0 MET A C 1
ATOM 4 O O . MET A 1 1 ? 26.748 9.469 -10.197 1.00 37.13 ? 0 MET A O 1
ATOM 5 C CB . MET A 1 1 ? 24.070 10.495 -8.596 1.00 39.58 ? 0 MET A CB 1
ATOM 6 C CG . MET A 1 1 ? 24.880 9.939 -7.442 1.00 41.49 ? 0 MET A CG 1
ATOM 7 S SD . MET A 1 1 ? 24.262 10.555 -5.873 1.00 44.70 ? 0 MET A SD 1
ATOM 8 C CE . MET A 1 1 ? 24.822 12.266 -5.967 1.00 41.59 ? 0 MET A CE 1
ATOM 9 N N . VAL A 1 2 ? 25.964 11.453 -10.903 1.00 34.54 ? 1 VAL A N 1
ATOM 10 C CA . VAL A 1 2 ? 27.263 11.924 -11.359 1.00 32.46 ? 1 VAL A CA 1
ATOM 11 C C . VAL A 1 2 ? 27.392 13.428 -11.115 1.00 30.70 ? 1 VAL A C 1
ATOM 12 O O . VAL A 1 2 ? 26.443 14.184 -11.327 1.00 31.42 ? 1 VAL A O 1
ATOM 13 C CB . VAL A 1 2 ? 27.455 11.631 -12.878 1.00 32.95 ? 1 VAL A CB 1
ATOM 14 C CG1 . VAL A 1 2 ? 28.756 12.209 -13.382 1.00 32.87 ? 1 VAL A CG1 1
ATOM 15 C CG2 . VAL A 1 2 ? 27.432 10.131 -13.140 1.00 33.54 ? 1 VAL A CG2 1
ATOM 16 N N . LEU A 1 3 ? 28.555 13.855 -10.636 1.00 27.76 ? 2 LEU A N 1
ATOM 17 C CA . LEU A 1 3 ? 28.797 15.269 -10.390 1.00 25.21 ? 2 LEU A CA 1
ATOM 18 C C . LEU A 1 3 ? 29.492 15.903 -11.585 1.00 24.21 ? 2 LEU A C 1
ATOM 19 O O . LEU A 1 3 ? 30.250 15.240 -12.306 1.00 23.80 ? 2 LEU A O 1
ATOM 20 C CB . LEU A 1 3 ? 29.688 15.470 -9.152 1.00 24.30 ? 2 LEU A CB 1
ATOM 21 C CG . LEU A 1 3 ? 29.084 15.416 -7.751 1.00 22.96 ? 2 LEU A CG 1
ATOM 22 C CD1 . LEU A 1 3 ? 28.730 13.988 -7.390 1.00 22.03 ? 2 LEU A CD1 1
ATOM 23 C CD2 . LEU A 1 3 ? 30.085 16.008 -6.776 1.00 21.94 ? 2 LEU A CD2 1
ATOM 24 N N . SER A 1 4 ? 29.236 17.185 -11.800 1.00 23.04 ? 3 SER A N 1
ATOM 25 C CA . SER A 1 4 ? 29.898 17.894 -12.882 1.00 22.62 ? 3 SER A CA 1
ATOM 26 C C . SER A 1 4 ? 31.282 18.336 -12.384 1.00 22.06 ? 3 SER A C 1
ATOM 27 O O . SER A 1 4 ? 31.565 18.268 -11.188 1.00 21.06 ? 3 SER A O 1
ATOM 28 C CB . SER A 1 4 ? 29.061 19.097 -13.312 1.00 22.96 ? 3 SER A CB 1
ATOM 29 O OG . SER A 1 4 ? 28.916 20.026 -12.260 1.00 24.01 ? 3 SER A OG 1
ATOM 30 N N . GLU A 1 5 ? 32.151 18.759 -13.296 1.00 17.46 ? 4 GLU A N 1
ATOM 31 C CA . GLU A 1 5 ? 33.489 19.212 -12.922 1.00 24.04 ? 4 GLU A CA 1
ATOM 32 C C . GLU A 1 5 ? 33.346 20.443 -12.019 1.00 21.74 ? 4 GLU A C 1
ATOM 33 O O . GLU A 1 5 ? 34.115 20.620 -11.076 1.00 20.06 ? 4 GLU A O 1
ATOM 34 C CB . GLU A 1 5 ? 34.316 19.551 -14.178 1.00 22.74 ? 4 GLU A CB 1
ATOM 35 C CG . GLU A 1 5 ? 35.720 20.158 -13.921 1.00 18.42 ? 4 GLU A CG 1
ATOM 36 C CD . GLU A 1 5 ? 36.690 19.210 -13.205 1.00 27.97 ? 4 GLU A CD 1
ATOM 37 O OE1 . GLU A 1 5 ? 36.449 17.987 -13.166 1.00 27.73 ? 4 GLU A OE1 1
ATOM 38 O OE2 . GLU A 1 5 ? 37.711 19.692 -12.684 1.00 28.70 ? 4 GLU A OE2 1
ATOM 39 N N . GLY A 1 6 ? 32.351 21.280 -12.308 1.00 19.09 ? 5 GLY A N 1
ATOM 40 C CA . GLY A 1 6 ? 32.118 22.472 -11.504 1.00 18.12 ? 5 GLY A CA 1
ATOM 41 C C . GLY A 1 6 ? 31.837 22.114 -10.053 1.00 18.29 ? 5 GLY A C 1
ATOM 42 O O . GLY A 1 6 ? 32.353 22.758 -9.137 1.00 17.54 ? 5 GLY A O 1
ATOM 43 N N . GLU A 1 7 ? 31.033 21.069 -9.845 1.00 16.68 ? 6 GLU A N 1
ATOM 44 C CA . GLU A 1 7 ? 30.702 20.617 -8.498 1.00 13.59 ? 6 GLU A CA 1
ATOM 45 C C . GLU A 1 7 ? 31.945 20.007 -7.807 1.00 17.58 ? 6 GLU A C 1
ATOM 46 O O . GLU A 1 7 ? 32.199 20.278 -6.638 1.00 14.97 ? 6 GLU A O 1
ATOM 47 C CB . GLU A 1 7 ? 29.510 19.648 -8.533 1.00 13.04 ? 6 GLU A CB 1
ATOM 48 C CG . GLU A 1 7 ? 28.179 20.319 -8.911 1.00 16.58 ? 6 GLU A CG 1
ATOM 49 C CD . GLU A 1 7 ? 27.056 19.316 -9.262 1.00 18.86 ? 6 GLU A CD 1
ATOM 50 O OE1 . GLU A 1 7 ? 27.338 18.242 -9.832 1.00 23.67 ? 6 GLU A OE1 1
ATOM 51 O OE2 . GLU A 1 7 ? 25.881 19.612 -8.979 1.00 29.24 ? 6 GLU A OE2 1
ATOM 52 N N . TRP A 1 8 ? 32.747 19.242 -8.545 1.00 15.06 ? 7 TRP A N 1
ATOM 53 C CA . TRP A 1 8 ? 33.970 18.675 -7.985 1.00 15.72 ? 7 TRP A CA 1
ATOM 54 C C . TRP A 1 8 ? 34.932 19.799 -7.595 1.00 16.03 ? 7 TRP A C 1
ATOM 55 O O . TRP A 1 8 ? 35.645 19.687 -6.599 1.00 16.52 ? 7 TRP A O 1
ATOM 56 C CB . TRP A 1 8 ? 34.672 17.733 -8.986 1.00 15.72 ? 7 TRP A CB 1
ATOM 57 C CG . TRP A 1 8 ? 34.046 16.382 -9.056 1.00 15.35 ? 7 TRP A CG 1
ATOM 58 C CD1 . TRP A 1 8 ? 33.473 15.795 -10.149 1.00 15.74 ? 7 TRP A CD1 1
ATOM 59 C CD2 . TRP A 1 8 ? 33.874 15.466 -7.966 1.00 15.25 ? 7 TRP A CD2 1
ATOM 60 N NE1 . TRP A 1 8 ? 32.940 14.573 -9.804 1.00 15.28 ? 7 TRP A NE1 1
ATOM 61 C CE2 . TRP A 1 8 ? 33.168 14.345 -8.469 1.00 15.63 ? 7 TRP A CE2 1
ATOM 62 C CE3 . TRP A 1 8 ? 34.237 15.486 -6.608 1.00 14.98 ? 7 TRP A CE3 1
ATOM 63 C CZ2 . TRP A 1 8 ? 32.813 13.244 -7.652 1.00 15.14 ? 7 TRP A CZ2 1
ATOM 64 C CZ3 . TRP A 1 8 ? 33.884 14.394 -5.801 1.00 15.08 ? 7 TRP A CZ3 1
ATOM 65 C CH2 . TRP A 1 8 ? 33.178 13.290 -6.328 1.00 14.28 ? 7 TRP A CH2 1
ATOM 66 N N . GLN A 1 9 ? 34.973 20.871 -8.388 1.00 15.81 ? 8 GLN A N 1
ATOM 67 C CA . GLN A 1 9 ? 35.856 21.987 -8.080 1.00 16.01 ? 8 GLN A CA 1
ATOM 68 C C . GLN A 1 9 ? 35.445 22.668 -6.769 1.00 15.78 ? 8 GLN A C 1
ATOM 69 O O . GLN A 1 9 ? 36.305 23.057 -5.973 1.00 15.65 ? 8 GLN A O 1
ATOM 70 C CB . GLN A 1 9 ? 35.893 22.989 -9.235 1.00 17.95 ? 8 GLN A CB 1
ATOM 71 C CG . GLN A 1 9 ? 36.613 22.459 -10.451 1.00 25.32 ? 8 GLN A CG 1
ATOM 72 C CD . GLN A 1 9 ? 38.055 22.125 -10.145 1.00 39.60 ? 8 GLN A CD 1
ATOM 73 O OE1 . GLN A 1 9 ? 38.883 23.023 -9.983 1.00 67.02 ? 8 GLN A OE1 1
ATOM 74 N NE2 . GLN A 1 9 ? 38.366 20.830 -10.043 1.00 43.80 ? 8 GLN A NE2 1
ATOM 75 N N . LEU A 1 10 ? 34.141 22.788 -6.533 1.00 14.97 ? 9 LEU A N 1
ATOM 76 C CA . LEU A 1 10 ? 33.661 23.390 -5.284 1.00 14.87 ? 9 LEU A CA 1
ATOM 77 C C . LEU A 1 10 ? 34.055 22.525 -4.081 1.00 14.68 ? 9 LEU A C 1
ATOM 78 O O . LEU A 1 10 ? 34.515 23.031 -3.061 1.00 14.85 ? 9 LEU A O 1
ATOM 79 C CB . LEU A 1 10 ? 32.141 23.586 -5.317 1.00 15.27 ? 9 LEU A CB 1
ATOM 80 C CG . LEU A 1 10 ? 31.668 24.723 -6.235 1.00 15.96 ? 9 LEU A CG 1
ATOM 81 C CD1 . LEU A 1 10 ? 30.164 24.757 -6.306 1.00 15.80 ? 9 LEU A CD1 1
ATOM 82 C CD2 . LEU A 1 10 ? 32.205 26.043 -5.730 1.00 16.40 ? 9 LEU A CD2 1
ATOM 83 N N . VAL A 1 11 ? 33.913 21.215 -4.236 1.00 13.96 ? 10 VAL A N 1
ATOM 84 C CA . VAL A 1 11 ? 34.247 20.256 -3.195 1.00 13.50 ? 10 VAL A CA 1
ATOM 85 C C . VAL A 1 11 ? 35.742 20.293 -2.878 1.00 14.08 ? 10 VAL A C 1
ATOM 86 O O . VAL A 1 11 ? 36.144 20.446 -1.721 1.00 14.08 ? 10 VAL A O 1
ATOM 87 C CB . VAL A 1 11 ? 33.821 18.826 -3.640 1.00 13.81 ? 10 VAL A CB 1
ATOM 88 C CG1 . VAL A 1 11 ? 34.428 17.746 -2.739 1.00 13.51 ? 10 VAL A CG1 1
ATOM 89 C CG2 . VAL A 1 11 ? 32.289 18.724 -3.657 1.00 13.28 ? 10 VAL A CG2 1
ATOM 90 N N . LEU A 1 12 ? 36.563 20.208 -3.915 1.00 14.31 ? 11 LEU A N 1
ATOM 91 C CA . LEU A 1 12 ? 38.005 20.200 -3.741 1.00 14.80 ? 11 LEU A CA 1
ATOM 92 C C . LEU A 1 12 ? 38.590 21.529 -3.282 1.00 15.08 ? 11 LEU A C 1
ATOM 93 O O . LEU A 1 12 ? 39.613 21.537 -2.605 1.00 15.16 ? 11 LEU A O 1
ATOM 94 C CB . LEU A 1 12 ? 38.690 19.677 -5.007 1.00 15.74 ? 11 LEU A CB 1
ATOM 95 C CG . LEU A 1 12 ? 38.310 18.212 -5.299 1.00 16.67 ? 11 LEU A CG 1
ATOM 96 C CD1 . LEU A 1 12 ? 38.911 17.765 -6.605 1.00 18.20 ? 11 LEU A CD1 1
ATOM 97 C CD2 . LEU A 1 12 ? 38.778 17.300 -4.167 1.00 17.64 ? 11 LEU A CD2 1
ATOM 98 N N . HIS A 1 13 ? 37.915 22.640 -3.577 1.00 15.37 ? 12 HIS A N 1
ATOM 99 C CA . HIS A 1 13 ? 38.390 23.965 -3.145 1.00 15.95 ? 12 HIS A CA 1
ATOM 100 C C . HIS A 1 13 ? 38.229 24.124 -1.625 1.00 15.98 ? 12 HIS A C 1
ATOM 101 O O . HIS A 1 13 ? 39.105 24.662 -0.963 1.00 16.51 ? 12 HIS A O 1
ATOM 102 C CB . HIS A 1 13 ? 37.650 25.092 -3.887 1.00 19.33 ? 12 HIS A CB 1
ATOM 103 C CG . HIS A 1 13 ? 38.064 26.470 -3.467 1.00 28.57 ? 12 HIS A CG 1
ATOM 104 N ND1 . HIS A 1 13 ? 39.323 26.998 -3.668 1.00 38.92 ? 12 HIS A ND1 1
ATOM 105 C CD2 . HIS A 1 13 ? 37.357 27.443 -2.836 1.00 35.58 ? 12 HIS A CD2 1
ATOM 106 C CE1 . HIS A 1 13 ? 39.341 28.247 -3.167 1.00 37.34 ? 12 HIS A CE1 1
ATOM 107 N NE2 . HIS A 1 13 ? 38.171 28.566 -2.650 1.00 33.72 ? 12 HIS A NE2 1
ATOM 108 N N . VAL A 1 14 ? 37.107 23.672 -1.070 1.00 15.74 ? 13 VAL A N 1
ATOM 109 C CA . VAL A 1 14 ? 36.934 23.758 0.379 1.00 15.64 ? 13 VAL A CA 1
ATOM 110 C C . VAL A 1 14 ? 37.792 22.681 1.085 1.00 15.33 ? 13 VAL A C 1
ATOM 111 O O . VAL A 1 14 ? 38.342 22.921 2.160 1.00 15.39 ? 13 VAL A O 1
ATOM 112 C CB . VAL A 1 14 ? 35.424 23.682 0.816 1.00 16.72 ? 13 VAL A CB 1
ATOM 113 C CG1 . VAL A 1 14 ? 34.851 22.287 0.601 1.00 16.66 ? 13 VAL A CG1 1
ATOM 114 C CG2 . VAL A 1 14 ? 35.283 24.085 2.288 1.00 17.08 ? 13 VAL A CG2 1
ATOM 115 N N . TRP A 1 15 ? 37.958 21.524 0.448 1.00 14.73 ? 14 TRP A N 1
ATOM 116 C CA . TRP A 1 15 ? 38.770 20.457 1.017 1.00 14.75 ? 14 TRP A CA 1
ATOM 117 C C . TRP A 1 15 ? 40.241 20.879 1.166 1.00 14.64 ? 14 TRP A C 1
ATOM 118 O O . TRP A 1 15 ? 40.921 20.456 2.099 1.00 15.14 ? 14 TRP A O 1
ATOM 119 C CB . TRP A 1 15 ? 38.673 19.191 0.164 1.00 15.26 ? 14 TRP A CB 1
ATOM 120 C CG . TRP A 1 15 ? 39.146 17.993 0.901 1.00 16.17 ? 14 TRP A CG 1
ATOM 121 C CD1 . TRP A 1 15 ? 40.356 17.387 0.782 1.00 16.11 ? 14 TRP A CD1 1
ATOM 122 C CD2 . TRP A 1 15 ? 38.458 17.320 1.969 1.00 16.43 ? 14 TRP A CD2 1
ATOM 123 N NE1 . TRP A 1 15 ? 40.477 16.388 1.722 1.00 16.54 ? 14 TRP A NE1 1
ATOM 124 C CE2 . TRP A 1 15 ? 39.328 16.325 2.463 1.00 15.93 ? 14 TRP A CE2 1
ATOM 125 C CE3 . TRP A 1 15 ? 37.191 17.471 2.561 1.00 16.69 ? 14 TRP A CE3 1
ATOM 126 C CZ2 . TRP A 1 15 ? 38.983 15.480 3.522 1.00 16.79 ? 14 TRP A CZ2 1
ATOM 127 C CZ3 . TRP A 1 15 ? 36.842 16.622 3.626 1.00 17.61 ? 14 TRP A CZ3 1
ATOM 128 C CH2 . TRP A 1 15 ? 37.744 15.638 4.093 1.00 16.93 ? 14 TRP A CH2 1
ATOM 129 N N . ALA A 1 16 ? 40.726 21.722 0.254 1.00 14.42 ? 15 ALA A N 1
ATOM 130 C CA . ALA A 1 16 ? 42.095 22.214 0.312 1.00 14.00 ? 15 ALA A CA 1
ATOM 131 C C . ALA A 1 16 ? 42.328 22.999 1.608 1.00 14.30 ? 15 ALA A C 1
ATOM 132 O O . ALA A 1 16 ? 43.427 22.982 2.156 1.00 14.23 ? 15 ALA A O 1
ATOM 133 C CB . ALA A 1 16 ? 42.389 23.080 -0.896 1.00 14.14 ? 15 ALA A CB 1
ATOM 134 N N . LYS A 1 17 ? 41.270 23.635 2.124 1.00 15.22 ? 16 LYS A N 1
ATOM 135 C CA . LYS A 1 17 ? 41.345 24.400 3.376 1.00 17.82 ? 16 LYS A CA 1
ATOM 136 C C . LYS A 1 17 ? 41.371 23.426 4.548 1.00 14.95 ? 16 LYS A C 1
ATOM 137 O O . LYS A 1 17 ? 42.124 23.616 5.491 1.00 18.06 ? 16 LYS A O 1
ATOM 138 C CB . LYS A 1 17 ? 40.146 25.350 3.539 1.00 11.85 ? 16 LYS A CB 1
ATOM 139 C CG . LYS A 1 17 ? 39.931 26.312 2.396 1.00 15.52 ? 16 LYS A CG 1
ATOM 140 C CD . LYS A 1 17 ? 41.171 27.093 2.107 1.00 22.34 ? 16 LYS A CD 1
ATOM 141 C CE . LYS A 1 17 ? 41.010 27.867 0.817 1.00 43.61 ? 16 LYS A CE 1
ATOM 142 N NZ . LYS A 1 17 ? 42.298 28.453 0.378 1.00 41.54 ? 16 LYS A NZ 1
ATOM 143 N N . VAL A 1 18 ? 40.524 22.398 4.491 1.00 12.40 ? 17 VAL A N 1
ATOM 144 C CA . VAL A 1 18 ? 40.473 21.367 5.522 1.00 12.29 ? 17 VAL A CA 1
ATOM 145 C C . VAL A 1 18 ? 41.872 20.771 5.701 1.00 12.32 ? 17 VAL A C 1
ATOM 146 O O . VAL A 1 18 ? 42.329 20.560 6.829 1.00 12.74 ? 17 VAL A O 1
ATOM 147 C CB . VAL A 1 18 ? 39.496 20.242 5.116 1.00 12.43 ? 17 VAL A CB 1
ATOM 148 C CG1 . VAL A 1 18 ? 39.596 19.045 6.073 1.00 12.58 ? 17 VAL A CG1 1
ATOM 149 C CG2 . VAL A 1 18 ? 38.088 20.787 5.082 1.00 13.47 ? 17 VAL A CG2 1
ATOM 150 N N . GLU A 1 19 ? 42.553 20.513 4.584 1.00 13.88 ? 18 GLU A N 1
ATOM 151 C CA . GLU A 1 19 ? 43.904 19.940 4.618 1.00 14.94 ? 18 GLU A CA 1
ATOM 152 C C . GLU A 1 19 ? 44.991 20.813 5.262 1.00 16.26 ? 18 GLU A C 1
ATOM 153 O O . GLU A 1 19 ? 46.070 20.322 5.560 1.00 15.32 ? 18 GLU A O 1
ATOM 154 C CB . GLU A 1 19 ? 44.327 19.461 3.235 1.00 12.91 ? 18 GLU A CB 1
ATOM 155 C CG . GLU A 1 19 ? 43.572 18.228 2.808 1.00 13.99 ? 18 GLU A CG 1
ATOM 156 C CD . GLU A 1 19 ? 44.011 17.692 1.458 1.00 16.75 ? 18 GLU A CD 1
ATOM 157 O OE1 . GLU A 1 19 ? 44.559 18.458 0.644 1.00 21.92 ? 18 GLU A OE1 1
ATOM 158 O OE2 . GLU A 1 19 ? 43.791 16.493 1.217 1.00 23.33 ? 18 GLU A OE2 1
ATOM 159 N N . ALA A 1 20 ? 44.708 22.090 5.501 1.00 14.20 ? 19 ALA A N 1
ATOM 160 C CA . ALA A 1 20 ? 45.686 22.946 6.169 1.00 14.94 ? 19 ALA A CA 1
ATOM 161 C C . ALA A 1 20 ? 45.780 22.500 7.624 1.00 14.81 ? 19 ALA A C 1
ATOM 162 O O . ALA A 1 20 ? 46.773 22.759 8.295 1.00 15.01 ? 19 ALA A O 1
ATOM 163 C CB . ALA A 1 20 ? 45.259 24.418 6.110 1.00 14.54 ? 19 ALA A CB 1
ATOM 164 N N . ASP A 1 21 ? 44.731 21.837 8.111 1.00 12.28 ? 20 ASP A N 1
ATOM 165 C CA . ASP A 1 21 ? 44.693 21.368 9.492 1.00 12.72 ? 20 ASP A CA 1
ATOM 166 C C . ASP A 1 21 ? 43.810 20.117 9.606 1.00 18.12 ? 20 ASP A C 1
ATOM 167 O O . ASP A 1 21 ? 42.686 20.173 10.131 1.00 13.62 ? 20 ASP A O 1
ATOM 168 C CB . ASP A 1 21 ? 44.157 22.490 10.403 1.00 10.25 ? 20 ASP A CB 1
ATOM 169 C CG . ASP A 1 21 ? 44.073 22.074 11.865 1.00 19.39 ? 20 ASP A CG 1
ATOM 170 O OD1 . ASP A 1 21 ? 44.848 21.187 12.301 1.00 17.74 ? 20 ASP A OD1 1
ATOM 171 O OD2 . ASP A 1 21 ? 43.195 22.613 12.564 1.00 26.16 ? 20 ASP A OD2 1
ATOM 172 N N . VAL A 1 22 ? 44.343 18.987 9.164 1.00 14.51 ? 21 VAL A N 1
ATOM 173 C CA . VAL A 1 22 ? 43.597 17.741 9.183 1.00 16.06 ? 21 VAL A CA 1
ATOM 174 C C . VAL A 1 22 ? 43.223 17.273 10.588 1.00 15.92 ? 21 VAL A C 1
ATOM 175 O O . VAL A 1 22 ? 42.095 16.857 10.810 1.00 16.38 ? 21 VAL A O 1
ATOM 176 C CB . VAL A 1 22 ? 44.360 16.610 8.409 1.00 17.48 ? 21 VAL A CB 1
ATOM 177 C CG1 . VAL A 1 22 ? 43.603 15.292 8.507 1.00 16.78 ? 21 VAL A CG1 1
ATOM 178 C CG2 . VAL A 1 22 ? 44.521 17.021 6.937 1.00 17.19 ? 21 VAL A CG2 1
ATOM 179 N N . ALA A 1 23 ? 44.151 17.364 11.537 1.00 15.42 ? 22 ALA A N 1
ATOM 180 C CA . ALA A 1 23 ? 43.871 16.937 12.907 1.00 15.58 ? 22 ALA A CA 1
ATOM 181 C C . ALA A 1 23 ? 42.787 17.773 13.591 1.00 15.11 ? 22 ALA A C 1
ATOM 182 O O . ALA A 1 23 ? 41.894 17.227 14.221 1.00 14.57 ? 22 ALA A O 1
ATOM 183 C CB . ALA A 1 23 ? 45.154 16.940 13.734 1.00 16.03 ? 22 ALA A CB 1
ATOM 184 N N . GLY A 1 24 ? 42.865 19.094 13.443 1.00 14.85 ? 23 GLY A N 1
ATOM 185 C CA . GLY A 1 24 ? 41.882 19.978 14.035 1.00 13.95 ? 23 GLY A CA 1
ATOM 186 C C . GLY A 1 24 ? 40.485 19.730 13.490 1.00 13.74 ? 23 GLY A C 1
ATOM 187 O O . GLY A 1 24 ? 39.507 19.711 14.255 1.00 13.81 ? 23 GLY A O 1
ATOM 188 N N . HIS A 1 25 ? 40.369 19.561 12.175 1.00 13.07 ? 24 HIS A N 1
ATOM 189 C CA . HIS A 1 25 ? 39.059 19.308 11.561 1.00 12.67 ? 24 HIS A CA 1
ATOM 190 C C . HIS A 1 25 ? 38.525 17.941 11.970 1.00 12.65 ? 24 HIS A C 1
ATOM 191 O O . HIS A 1 25 ? 37.326 17.804 12.187 1.00 13.43 ? 24 HIS A O 1
ATOM 192 C CB . HIS A 1 25 ? 39.138 19.392 10.037 1.00 10.49 ? 24 HIS A CB 1