-
Alexander Rose authoredAlexander Rose authored
1crn.cif 54.61 KiB
data_1CRN
#
_entry.id 1CRN
#
_audit_conform.dict_name mmcif_pdbx.dic
_audit_conform.dict_version 4.024
_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
#
_database_2.database_id PDB
_database_2.database_code 1CRN
#
loop_
_database_PDB_rev.num
_database_PDB_rev.date
_database_PDB_rev.date_original
_database_PDB_rev.status
_database_PDB_rev.replaces
_database_PDB_rev.mod_type
1 1981-07-28 1981-04-30 ? 1CRN 0
2 1981-12-03 ? ? 1CRN 1
3 1983-09-30 ? ? 1CRN 1
4 1985-03-04 ? ? 1CRN 1
5 1987-04-16 ? ? 1CRN 1
6 2009-02-24 ? ? 1CRN 1
7 2012-07-11 ? ? 1CRN 1
#
loop_
_database_PDB_rev_record.rev_num
_database_PDB_rev_record.type
_database_PDB_rev_record.details
2 SHEET ?
3 REVDAT ?
4 REMARK ?
5 HEADER ?
6 VERSN ?
7 SCALE1 ?
7 VERSN ?
7 HEADER ?
#
_pdbx_database_status.status_code REL
_pdbx_database_status.entry_id 1CRN
_pdbx_database_status.deposit_site ?
_pdbx_database_status.process_site ?
_pdbx_database_status.SG_entry .
_pdbx_database_status.status_code_sf ?
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.status_code_cs ?
_pdbx_database_status.methods_development_category ?
#
loop_
_audit_author.name
_audit_author.pdbx_ordinal
'Hendrickson, W.A.' 1
'Teeter, M.M.' 2
#
loop_
_citation.id
_citation.title
_citation.journal_abbrev
_citation.journal_volume
_citation.page_first
_citation.page_last
_citation.year
_citation.journal_id_ASTM
_citation.country
_citation.journal_id_ISSN
_citation.journal_id_CSD
_citation.book_publisher
_citation.pdbx_database_id_PubMed
_citation.pdbx_database_id_DOI primary 'Water structure of a hydrophobic protein at atomic resolution: Pentagon rings of water molecules in crystals of crambin.'
Proc.Natl.Acad.Sci.Usa 81 6014 6018 1984 PNASA6 US 0027-8424 0040 ? 16593516 10.1073/pnas.81.19.6014
1 'Structure of the Hydrophobic Protein Crambin Determined Directly from the Anomalous Scattering of Sulphur'
Nature 290 107 ? 1981 NATUAS UK 0028-0836 0006 ? ? ?
2 'Highly Ordered Crystals of the Plant Seed Protein Crambin'
J.Mol.Biol. 127 219 ? 1979 JMOBAK UK 0022-2836 0070 ? ? ?
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
primary 'Teeter, M.M.' 1
1 'Hendrickson, W.A.' 2
1 'Teeter, M.M.' 3
2 'Teeter, M.M.' 4
2 'Hendrickson, W.A.' 5
#
_cell.entry_id 1CRN
_cell.length_a 40.960
_cell.length_b 18.650
_cell.length_c 22.520
_cell.angle_alpha 90.00
_cell.angle_beta 90.77
_cell.angle_gamma 90.00
_cell.Z_PDB 2
_cell.pdbx_unique_axis ?
_cell.length_a_esd ?
_cell.length_b_esd ?
_cell.length_c_esd ?
_cell.angle_alpha_esd ?
_cell.angle_beta_esd ?
_cell.angle_gamma_esd ?
#
_symmetry.entry_id 1CRN
_symmetry.space_group_name_H-M 'P 1 21 1'
_symmetry.pdbx_full_space_group_name_H-M ?
_symmetry.cell_setting ?
_symmetry.Int_Tables_number ?
_symmetry.space_group_name_Hall ?
#
_entity.id 1
_entity.type polymer
_entity.src_method man
_entity.pdbx_description CRAMBIN
_entity.formula_weight 4738.464
_entity.pdbx_number_of_molecules 1
_entity.details ?
#
_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 TTCCPSIVARSNFNVCRLPGTPEAICATYTGCIIIPGATCPGDYAN
_entity_poly.pdbx_seq_one_letter_code_can TTCCPSIVARSNFNVCRLPGTPEAICATYTGCIIIPGATCPGDYAN
_entity_poly.pdbx_strand_id A
#
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.num
_entity_poly_seq.mon_id
_entity_poly_seq.hetero
1 1 THR n
1 2 THR n
1 3 CYS n
1 4 CYS n
1 5 PRO n
1 6 SER n
1 7 ILE n
1 8 VAL n
1 9 ALA n 1 10 ARG n
1 11 SER n
1 12 ASN n
1 13 PHE n
1 14 ASN n
1 15 VAL n
1 16 CYS n
1 17 ARG n
1 18 LEU n
1 19 PRO n
1 20 GLY n
1 21 THR n
1 22 PRO n
1 23 GLU n
1 24 ALA n
1 25 ILE n
1 26 CYS n
1 27 ALA n
1 28 THR n
1 29 TYR n
1 30 THR n
1 31 GLY n
1 32 CYS n
1 33 ILE n
1 34 ILE n
1 35 ILE n
1 36 PRO n
1 37 GLY n
1 38 ALA n
1 39 THR n
1 40 CYS n
1 41 PRO n
1 42 GLY n
1 43 ASP n
1 44 TYR n
1 45 ALA n
1 46 ASN n
#
_entity_src_gen.entity_id 1
_entity_src_gen.gene_src_common_name ?
_entity_src_gen.gene_src_genus Crambe
_entity_src_gen.pdbx_gene_src_gene ?
_entity_src_gen.gene_src_species 'Crambe hispanica'
_entity_src_gen.gene_src_strain 'subsp. abyssinica'
_entity_src_gen.gene_src_tissue ?
_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 'Crambe hispanica subsp. abyssinica'
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 3721
_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 ?
_entity_src_gen.pdbx_gene_src_organelle ?
_entity_src_gen.pdbx_gene_src_cell ?
_entity_src_gen.pdbx_gene_src_cellular_location ?
_entity_src_gen.host_org_common_name ?
_entity_src_gen.pdbx_host_org_scientific_name ?
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id ?
_entity_src_gen.host_org_genus ?
_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 ?
_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 ?
_entity_src_gen.pdbx_host_org_vector ?
_entity_src_gen.plasmid_name ?
_entity_src_gen.plasmid_details ?
_entity_src_gen.pdbx_description ?
#
_struct_ref.id 1
_struct_ref.db_name UNP
_struct_ref.db_code CRAM_CRAAB
_struct_ref.entity_id 1
_struct_ref.pdbx_db_accession P01542
_struct_ref.pdbx_align_begin 1
_struct_ref.pdbx_seq_one_letter_code TTCCPSIVARSNFNVCRLPGTPEAICATYTGCIIIPGATCPGDYAN
_struct_ref.biol_id .
#
_struct_ref_seq.align_id 1
_struct_ref_seq.ref_id 1
_struct_ref_seq.pdbx_PDB_id_code 1CRN
_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 46
_struct_ref_seq.pdbx_seq_align_end_ins_code ?
_struct_ref_seq.pdbx_db_accession P01542
_struct_ref_seq.db_align_beg 1
_struct_ref_seq.pdbx_db_align_beg_ins_code ?
_struct_ref_seq.db_align_end 46
_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 46
#
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
THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.120
CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.154
PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.132
SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093
ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.174
VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.147
ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.094
ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.210
ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.119
PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.191
LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.174
GLY 'PEPTIDE LINKING' y GLYCINE ? 'C2 H5 N O2' 75.067
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
ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.104
#
_exptl.entry_id 1CRN
_exptl.method 'X-RAY DIFFRACTION'
_exptl.crystals_number ?
#
_exptl_crystal.id 1
_exptl_crystal.density_meas ?
_exptl_crystal.density_Matthews 1.81
_exptl_crystal.density_percent_sol 32.16
_exptl_crystal.description ?
_exptl_crystal.F_000 ?
_exptl_crystal.preparation ? #
_diffrn.id 1
_diffrn.ambient_temp ?
_diffrn.ambient_temp_details ?
_diffrn.crystal_id 1
#
_diffrn_radiation.diffrn_id 1
_diffrn_radiation.wavelength_id 1
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l ?
_diffrn_radiation.monochromator ?
_diffrn_radiation.pdbx_diffrn_protocol ?
_diffrn_radiation.pdbx_scattering_type x-ray
#
_diffrn_radiation_wavelength.id 1
_diffrn_radiation_wavelength.wavelength .
_diffrn_radiation_wavelength.wt 1.0
#
_computing.entry_id 1CRN
_computing.pdbx_data_reduction_ii ?
_computing.pdbx_data_reduction_ds ?
_computing.data_collection ?
_computing.structure_solution ?
_computing.structure_refinement PROLSQ
_computing.pdbx_structure_refinement_method ?
#
_refine.entry_id 1CRN
_refine.ls_number_reflns_obs ?
_refine.ls_number_reflns_all ?
_refine.pdbx_ls_sigma_I ?
_refine.pdbx_ls_sigma_F ?
_refine.pdbx_data_cutoff_high_absF ?
_refine.pdbx_data_cutoff_low_absF ?
_refine.pdbx_data_cutoff_high_rms_absF ?
_refine.ls_d_res_low ?
_refine.ls_d_res_high 1.5
_refine.ls_percent_reflns_obs ?
_refine.ls_R_factor_obs ?
_refine.ls_R_factor_all ?
_refine.ls_R_factor_R_work ?
_refine.ls_R_factor_R_free ?
_refine.ls_R_factor_R_free_error ?
_refine.ls_R_factor_R_free_error_details ?
_refine.ls_percent_reflns_R_free ?
_refine.ls_number_reflns_R_free ?
_refine.ls_number_parameters ?
_refine.ls_number_restraints ?
_refine.occupancy_min ?
_refine.occupancy_max ?
_refine.B_iso_mean ?
_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 ?
_refine.details ?
_refine.pdbx_starting_model ?
_refine.pdbx_method_to_determine_struct ?
_refine.pdbx_isotropic_thermal_model ?
_refine.pdbx_stereochemistry_target_values ?
_refine.pdbx_stereochem_target_val_spec_case ?
_refine.pdbx_R_Free_selection_details ?
_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.ls_redundancy_reflns_obs ?
_refine.pdbx_overall_phase_error ?
_refine.B_iso_min ?
_refine.B_iso_max ?
_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.overall_SU_R_Cruickshank_DPI ?
_refine.overall_SU_R_free ?
_refine.ls_wR_factor_R_free ?
_refine.ls_wR_factor_R_work ?
_refine.overall_FOM_free_R_set ?
_refine.overall_FOM_work_R_set ?
#
_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_hist.cycle_id LAST
_refine_hist.pdbx_number_atoms_protein 327
_refine_hist.pdbx_number_atoms_nucleic_acid 0
_refine_hist.pdbx_number_atoms_ligand 0
_refine_hist.number_atoms_solvent 0
_refine_hist.number_atoms_total 327
_refine_hist.d_res_high 1.5
_refine_hist.d_res_low .
#
_struct.entry_id 1CRN
_struct.title
'WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC RESOLUTION. PENTAGON RINGS OF WATER MOLECULES IN CRYSTALS OF CRAMBIN'
_struct.pdbx_descriptor CRAMBIN
_struct.pdbx_model_details ?
_struct.pdbx_CASP_flag ?
_struct.pdbx_model_type_details ?
#
_struct_keywords.entry_id 1CRN
_struct_keywords.pdbx_keywords 'PLANT PROTEIN'
_struct_keywords.text 'PLANT SEED PROTEIN, PLANT PROTEIN'
#
_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 ?
#
_struct_biol.id 1
_struct_biol.details ?
#
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 H1 ILE A 7 ? PRO A 19 ? ILE A 7 PRO A 19 1 '3/10 CONFORMATION RES 17,19' 13
HELX_P HELX_P2 H2 GLU A 23 ? THR A 30 ? GLU A 23 THR A 30 1 'DISTORTED 3/10 AT RES 30' 8
TURN_P TURN_P1 T1 PRO A 41 ? TYR A 44 ? PRO A 41 TYR A 44 ? ? ?
#
loop_
_struct_conf_type.id
_struct_conf_type.criteria
_struct_conf_type.reference
HELX_P ? ?
TURN_P ? ?
#
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
_struct_conn.pdbx_value_order
disulf1 disulf ? A CYS 3 SG ? ? ? 1_555 A CYS 40 SG ? ? A CYS 3 A CYS 40 1_555 ? ? ? ? ? ? ? 2.004 ?
disulf2 disulf ? A CYS 4 SG ? ? ? 1_555 A CYS 32 SG ? ? A CYS 4 A CYS 32 1_555 ? ? ? ? ? ? ? 2.035 ?
disulf3 disulf ? A CYS 16 SG ? ? ? 1_555 A CYS 26 SG ? ? A CYS 16 A CYS 26 1_555 ? ? ? ? ? ? ? 2.051 ?
#
_struct_conn_type.id disulf
_struct_conn_type.criteria ?
_struct_conn_type.reference ?
#
_struct_sheet.id S1
_struct_sheet.type ?
_struct_sheet.number_strands 2
_struct_sheet.details ?
#
_struct_sheet_order.sheet_id S1
_struct_sheet_order.range_id_1 1
_struct_sheet_order.range_id_2 2
_struct_sheet_order.offset ?
_struct_sheet_order.sense anti-parallel
#
loop_
_struct_sheet_range.sheet_id
_struct_sheet_range.id
_struct_sheet_range.beg_label_comp_id
_struct_sheet_range.beg_label_asym_id
_struct_sheet_range.beg_label_seq_id _struct_sheet_range.pdbx_beg_PDB_ins_code
_struct_sheet_range.end_label_comp_id
_struct_sheet_range.end_label_asym_id
_struct_sheet_range.end_label_seq_id
_struct_sheet_range.pdbx_end_PDB_ins_code
_struct_sheet_range.symmetry
_struct_sheet_range.beg_auth_comp_id
_struct_sheet_range.beg_auth_asym_id
_struct_sheet_range.beg_auth_seq_id
_struct_sheet_range.end_auth_comp_id
_struct_sheet_range.end_auth_asym_id
_struct_sheet_range.end_auth_seq_id
S1 1 THR A 1 ? CYS A 4 ? ? THR A 1 CYS A 4
S1 2 CYS A 32 ? ILE A 35 ? ? CYS A 32 ILE A 35
#
_database_PDB_matrix.entry_id 1CRN
_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 1CRN
_atom_sites.Cartn_transform_axes ?
_atom_sites.fract_transf_matrix[1][1] 0.024414
_atom_sites.fract_transf_matrix[1][2] 0.000000
_atom_sites.fract_transf_matrix[1][3] 0.000328
_atom_sites.fract_transf_matrix[2][1] 0.000000
_atom_sites.fract_transf_matrix[2][2] 0.053619
_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] 0.044409
_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
N
C
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.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 . THR A 1 1 ? 17.047 14.099 3.625 1.00 13.79 ? ? ? ? ? ? 1 THR A N 1
ATOM 2 C CA . THR A 1 1 ? 16.967 12.784 4.338 1.00 10.80 ? ? ? ? ? ? 1 THR A CA 1
ATOM 3 C C . THR A 1 1 ? 15.685 12.755 5.133 1.00 9.19 ? ? ? ? ? ? 1 THR A C 1
ATOM 4 O O . THR A 1 1 ? 15.268 13.825 5.594 1.00 9.85 ? ? ? ? ? ? 1 THR A O 1
ATOM 5 C CB . THR A 1 1 ? 18.170 12.703 5.337 1.00 13.02 ? ? ? ? ? ? 1 THR A CB 1
ATOM 6 O OG1 . THR A 1 1 ? 19.334 12.829 4.463 1.00 15.06 ? ? ? ? ? ? 1 THR A OG1 1
ATOM 7 C CG2 . THR A 1 1 ? 18.150 11.546 6.304 1.00 14.23 ? ? ? ? ? ? 1 THR A CG2 1
ATOM 8 N N . THR A 1 2 ? 15.115 11.555 5.265 1.00 7.81 ? ? ? ? ? ? 2 THR A N 1
ATOM 9 C CA . THR A 1 2 ? 13.856 11.469 6.066 1.00 8.31 ? ? ? ? ? ? 2 THR A CA 1
ATOM 10 C C . THR A 1 2 ? 14.164 10.785 7.379 1.00 5.80 ? ? ? ? ? ? 2 THR A C 1
ATOM 11 O O . THR A 1 2 ? 14.993 9.862 7.443 1.00 6.94 ? ? ? ? ? ? 2 THR A O 1
ATOM 12 C CB . THR A 1 2 ? 12.732 10.711 5.261 1.00 10.32 ? ? ? ? ? ? 2 THR A CB 1
ATOM 13 O OG1 . THR A 1 2 ? 13.308 9.439 4.926 1.00 12.81 ? ? ? ? ? ? 2 THR A OG1 1
ATOM 14 C CG2 . THR A 1 2 ? 12.484 11.442 3.895 1.00 11.90 ? ? ? ? ? ? 2 THR A CG2 1
ATOM 15 N N . CYS A 1 3 ? 13.488 11.241 8.417 1.00 5.24 ? ? ? ? ? ? 3 CYS A N 1
ATOM 16 C CA . CYS A 1 3 ? 13.660 10.707 9.787 1.00 5.39 ? ? ? ? ? ? 3 CYS A CA 1
ATOM 17 C C . CYS A 1 3 ? 12.269 10.431 10.323 1.00 4.45 ? ? ? ? ? ? 3 CYS A C 1
ATOM 18 O O . CYS A 1 3 ? 11.393 11.308 10.185 1.00 6.54 ? ? ? ? ? ? 3 CYS A O 1
ATOM 19 C CB . CYS A 1 3 ? 14.368 11.748 10.691 1.00 5.99 ? ? ? ? ? ? 3 CYS A CB 1
ATOM 20 S SG . CYS A 1 3 ? 15.885 12.426 10.016 1.00 7.01 ? ? ? ? ? ? 3 CYS A SG 1
ATOM 21 N N . CYS A 1 4 ? 12.019 9.272 10.928 1.00 3.90 ? ? ? ? ? ? 4 CYS A N 1
ATOM 22 C CA . CYS A 1 4 ? 10.646 8.991 11.408 1.00 4.24 ? ? ? ? ? ? 4 CYS A CA 1
ATOM 23 C C . CYS A 1 4 ? 10.654 8.793 12.919 1.00 3.72 ? ? ? ? ? ? 4 CYS A C 1
ATOM 24 O O . CYS A 1 4 ? 11.659 8.296 13.491 1.00 5.30 ? ? ? ? ? ? 4 CYS A O 1
ATOM 25 C CB . CYS A 1 4 ? 10.057 7.752 10.682 1.00 4.41 ? ? ? ? ? ? 4 CYS A CB 1
ATOM 26 S SG . CYS A 1 4 ? 9.837 8.018 8.904 1.00 4.72 ? ? ? ? ? ? 4 CYS A SG 1
ATOM 27 N N . PRO A 1 5 ? 9.561 9.108 13.563 1.00 3.96 ? ? ? ? ? ? 5 PRO A N 1
ATOM 28 C CA . PRO A 1 5 ? 9.448 9.034 15.012 1.00 4.25 ? ? ? ? ? ? 5 PRO A CA 1
ATOM 29 C C . PRO A 1 5 ? 9.288 7.670 15.606 1.00 4.96 ? ? ? ? ? ? 5 PRO A C 1
ATOM 30 O O . PRO A 1 5 ? 9.490 7.519 16.819 1.00 7.44 ? ? ? ? ? ? 5 PRO A O 1
ATOM 31 C CB . PRO A 1 5 ? 8.230 9.957 15.345 1.00 5.11 ? ? ? ? ? ? 5 PRO A CB 1
ATOM 32 C CG . PRO A 1 5 ? 7.338 9.786 14.114 1.00 5.24 ? ? ? ? ? ? 5 PRO A CG 1
ATOM 33 C CD . PRO A 1 5 ? 8.366 9.804 12.958 1.00 5.20 ? ? ? ? ? ? 5 PRO A CD 1
ATOM 34 N N . SER A 1 6 ? 8.875 6.686 14.796 1.00 4.83 ? ? ? ? ? ? 6 SER A N 1
ATOM 35 C CA . SER A 1 6 ? 8.673 5.314 15.279 1.00 4.45 ? ? ? ? ? ? 6 SER A CA 1
ATOM 36 C C . SER A 1 6 ? 8.753 4.376 14.083 1.00 4.99 ? ? ? ? ? ? 6 SER A C 1
ATOM 37 O O . SER A 1 6 ? 8.726 4.858 12.923 1.00 4.61 ? ? ? ? ? ? 6 SER A O 1
ATOM 38 C CB . SER A 1 6 ? 7.340 5.121 15.996 1.00 5.05 ? ? ? ? ? ? 6 SER A CB 1
ATOM 39 O OG . SER A 1 6 ? 6.274 5.220 15.031 1.00 6.39 ? ? ? ? ? ? 6 SER A OG 1
ATOM 40 N N . ILE A 1 7 ? 8.881 3.075 14.358 1.00 4.94 ? ? ? ? ? ? 7 ILE A N 1
ATOM 41 C CA . ILE A 1 7 ? 8.912 2.083 13.258 1.00 6.33 ? ? ? ? ? ? 7 ILE A CA 1
ATOM 42 C C . ILE A 1 7 ? 7.581 2.090 12.506 1.00 5.32 ? ? ? ? ? ? 7 ILE A C 1
ATOM 43 O O . ILE A 1 7 ? 7.670 2.031 11.245 1.00 6.85 ? ? ? ? ? ? 7 ILE A O 1
ATOM 44 C CB . ILE A 1 7 ? 9.207 0.677 13.924 1.00 8.43 ? ? ? ? ? ? 7 ILE A CB 1
ATOM 45 C CG1 . ILE A 1 7 ? 10.714 0.702 14.312 1.00 9.78 ? ? ? ? ? ? 7 ILE A CG1 1
ATOM 46 C CG2 . ILE A 1 7 ? 8.811 -0.477 12.969 1.00 11.70 ? ? ? ? ? ? 7 ILE A CG2 1
ATOM 47 C CD1 . ILE A 1 7 ? 11.185 -0.516 15.142 1.00 9.92 ? ? ? ? ? ? 7 ILE A CD1 1
ATOM 48 N N . VAL A 1 8 ? 6.458 2.162 13.159 1.00 5.02 ? ? ? ? ? ? 8 VAL A N 1
ATOM 49 C CA . VAL A 1 8 ? 5.145 2.209 12.453 1.00 6.93 ? ? ? ? ? ? 8 VAL A CA 1
ATOM 50 C C . VAL A 1 8 ? 5.115 3.379 11.461 1.00 5.39 ? ? ? ? ? ? 8 VAL A C 1
ATOM 51 O O . VAL A 1 8 ? 4.664 3.268 10.343 1.00 6.30 ? ? ? ? ? ? 8 VAL A O 1
ATOM 52 C CB . VAL A 1 8 ? 3.995 2.354 13.478 1.00 9.64 ? ? ? ? ? ? 8 VAL A CB 1
ATOM 53 C CG1 . VAL A 1 8 ? 2.716 2.891 12.869 1.00 13.85 ? ? ? ? ? ? 8 VAL A CG1 1
ATOM 54 C CG2 . VAL A 1 8 ? 3.758 1.032 14.208 1.00 11.97 ? ? ? ? ? ? 8 VAL A CG2 1
ATOM 55 N N . ALA A 1 9 ? 5.606 4.546 11.941 1.00 3.73 ? ? ? ? ? ? 9 ALA A N 1
ATOM 56 C CA . ALA A 1 9 ? 5.598 5.767 11.082 1.00 3.56 ? ? ? ? ? ? 9 ALA A CA 1
ATOM 57 C C . ALA A 1 9 ? 6.441 5.527 9.850 1.00 4.13 ? ? ? ? ? ? 9 ALA A C 1
ATOM 58 O O . ALA A 1 9 ? 6.052 5.933 8.744 1.00 4.36 ? ? ? ? ? ? 9 ALA A O 1
ATOM 59 C CB . ALA A 1 9 ? 6.022 6.977 11.891 1.00 4.80 ? ? ? ? ? ? 9 ALA A CB 1
ATOM 60 N N . ARG A 1 10 ? 7.647 4.909 10.005 1.00 3.73 ? ? ? ? ? ? 10 ARG A N 1
ATOM 61 C CA . ARG A 1 10 ? 8.496 4.609 8.837 1.00 3.38 ? ? ? ? ? ? 10 ARG A CA 1
ATOM 62 C C . ARG A 1 10 ? 7.798 3.609 7.876 1.00 3.47 ? ? ? ? ? ? 10 ARG A C 1 ATOM 63 O O . ARG A 1 10 ? 7.878 3.778 6.651 1.00 4.67 ? ? ? ? ? ? 10 ARG A O 1
ATOM 64 C CB . ARG A 1 10 ? 9.847 4.020 9.305 1.00 3.95 ? ? ? ? ? ? 10 ARG A CB 1
ATOM 65 C CG . ARG A 1 10 ? 10.752 3.607 8.149 1.00 4.55 ? ? ? ? ? ? 10 ARG A CG 1
ATOM 66 C CD . ARG A 1 10 ? 11.226 4.699 7.244 1.00 5.89 ? ? ? ? ? ? 10 ARG A CD 1
ATOM 67 N NE . ARG A 1 10 ? 12.143 5.571 8.035 1.00 6.20 ? ? ? ? ? ? 10 ARG A NE 1
ATOM 68 C CZ . ARG A 1 10 ? 12.758 6.609 7.443 1.00 7.52 ? ? ? ? ? ? 10 ARG A CZ 1
ATOM 69 N NH1 . ARG A 1 10 ? 12.539 6.932 6.158 1.00 10.68 ? ? ? ? ? ? 10 ARG A NH1 1
ATOM 70 N NH2 . ARG A 1 10 ? 13.601 7.322 8.202 1.00 9.48 ? ? ? ? ? ? 10 ARG A NH2 1
ATOM 71 N N . SER A 1 11 ? 7.186 2.582 8.445 1.00 5.19 ? ? ? ? ? ? 11 SER A N 1
ATOM 72 C CA . SER A 1 11 ? 6.500 1.584 7.565 1.00 4.60 ? ? ? ? ? ? 11 SER A CA 1
ATOM 73 C C . SER A 1 11 ? 5.382 2.313 6.773 1.00 4.84 ? ? ? ? ? ? 11 SER A C 1
ATOM 74 O O . SER A 1 11 ? 5.213 2.016 5.557 1.00 5.84 ? ? ? ? ? ? 11 SER A O 1
ATOM 75 C CB . SER A 1 11 ? 5.908 0.462 8.400 1.00 5.91 ? ? ? ? ? ? 11 SER A CB 1
ATOM 76 O OG . SER A 1 11 ? 6.990 -0.272 9.012 1.00 8.38 ? ? ? ? ? ? 11 SER A OG 1
ATOM 77 N N . ASN A 1 12 ? 4.648 3.182 7.446 1.00 3.54 ? ? ? ? ? ? 12 ASN A N 1
ATOM 78 C CA . ASN A 1 12 ? 3.545 3.935 6.751 1.00 4.57 ? ? ? ? ? ? 12 ASN A CA 1
ATOM 79 C C . ASN A 1 12 ? 4.107 4.851 5.691 1.00 4.14 ? ? ? ? ? ? 12 ASN A C 1
ATOM 80 O O . ASN A 1 12 ? 3.536 5.001 4.617 1.00 5.52 ? ? ? ? ? ? 12 ASN A O 1
ATOM 81 C CB . ASN A 1 12 ? 2.663 4.677 7.748 1.00 6.42 ? ? ? ? ? ? 12 ASN A CB 1
ATOM 82 C CG . ASN A 1 12 ? 1.802 3.735 8.610 1.00 8.25 ? ? ? ? ? ? 12 ASN A CG 1
ATOM 83 O OD1 . ASN A 1 12 ? 1.567 2.613 8.165 1.00 12.72 ? ? ? ? ? ? 12 ASN A OD1 1
ATOM 84 N ND2 . ASN A 1 12 ? 1.394 4.252 9.767 1.00 9.92 ? ? ? ? ? ? 12 ASN A ND2 1
ATOM 85 N N . PHE A 1 13 ? 5.259 5.498 6.005 1.00 3.43 ? ? ? ? ? ? 13 PHE A N 1
ATOM 86 C CA . PHE A 1 13 ? 5.929 6.358 5.055 1.00 3.49 ? ? ? ? ? ? 13 PHE A CA 1
ATOM 87 C C . PHE A 1 13 ? 6.304 5.578 3.799 1.00 3.40 ? ? ? ? ? ? 13 PHE A C 1
ATOM 88 O O . PHE A 1 13 ? 6.136 6.072 2.653 1.00 4.07 ? ? ? ? ? ? 13 PHE A O 1
ATOM 89 C CB . PHE A 1 13 ? 7.183 6.994 5.754 1.00 5.48 ? ? ? ? ? ? 13 PHE A CB 1
ATOM 90 C CG . PHE A 1 13 ? 7.884 8.006 4.883 1.00 5.57 ? ? ? ? ? ? 13 PHE A CG 1
ATOM 91 C CD1 . PHE A 1 13 ? 8.906 7.586 4.027 1.00 6.99 ? ? ? ? ? ? 13 PHE A CD1 1
ATOM 92 C CD2 . PHE A 1 13 ? 7.532 9.373 4.983 1.00 6.52 ? ? ? ? ? ? 13 PHE A CD2 1
ATOM 93 C CE1 . PHE A 1 13 ? 9.560 8.539 3.194 1.00 8.20 ? ? ? ? ? ? 13 PHE A CE1 1
ATOM 94 C CE2 . PHE A 1 13 ? 8.176 10.281 4.145 1.00 6.34 ? ? ? ? ? ? 13 PHE A CE2 1
ATOM 95 C CZ . PHE A 1 13 ? 9.141 9.845 3.292 1.00 6.84 ? ? ? ? ? ? 13 PHE A CZ 1
ATOM 96 N N . ASN A 1 14 ? 6.900 4.390 3.989 1.00 3.64 ? ? ? ? ? ? 14 ASN A N 1
ATOM 97 C CA . ASN A 1 14 ? 7.331 3.607 2.791 1.00 4.31 ? ? ? ? ? ? 14 ASN A CA 1
ATOM 98 C C . ASN A 1 14 ? 6.116 3.210 1.915 1.00 3.98 ? ? ? ? ? ? 14 ASN A C 1
ATOM 99 O O . ASN A 1 14 ? 6.240 3.144 0.684 1.00 6.22 ? ? ? ? ? ? 14 ASN A O 1
ATOM 100 C CB . ASN A 1 14 ? 8.145 2.404 3.240 1.00 5.81 ? ? ? ? ? ? 14 ASN A CB 1
ATOM 101 C CG . ASN A 1 14 ? 9.555 2.856 3.730 1.00 6.82 ? ? ? ? ? ? 14 ASN A CG 1
ATOM 102 O OD1 . ASN A 1 14 ? 10.013 3.895 3.323 1.00 9.43 ? ? ? ? ? ? 14 ASN A OD1 1
ATOM 103 N ND2 . ASN A 1 14 ? 10.120 1.956 4.539 1.00 8.21 ? ? ? ? ? ? 14 ASN A ND2 1
ATOM 104 N N . VAL A 1 15 ? 4.993 2.927 2.571 1.00 3.76 ? ? ? ? ? ? 15 VAL A N 1
ATOM 105 C CA . VAL A 1 15 ? 3.782 2.599 1.742 1.00 3.98 ? ? ? ? ? ? 15 VAL A CA 1
ATOM 106 C C . VAL A 1 15 ? 3.296 3.871 1.004 1.00 3.80 ? ? ? ? ? ? 15 VAL A C 1
ATOM 107 O O . VAL A 1 15 ? 2.947 3.817 -0.189 1.00 4.85 ? ? ? ? ? ? 15 VAL A O 1
ATOM 108 C CB . VAL A 1 15 ? 2.698 1.953 2.608 1.00 4.71 ? ? ? ? ? ? 15 VAL A CB 1
ATOM 109 C CG1 . VAL A 1 15 ? 1.384 1.826 1.806 1.00 6.67 ? ? ? ? ? ? 15 VAL A CG1 1
ATOM 110 C CG2 . VAL A 1 15 ? 3.174 0.533 3.005 1.00 6.26 ? ? ? ? ? ? 15 VAL A CG2 1
ATOM 111 N N . CYS A 1 16 ? 3.321 4.987 1.720 1.00 3.79 ? ? ? ? ? ? 16 CYS A N 1
ATOM 112 C CA . CYS A 1 16 ? 2.890 6.285 1.126 1.00 3.54 ? ? ? ? ? ? 16 CYS A CA 1
ATOM 113 C C . CYS A 1 16 ? 3.687 6.597 -0.111 1.00 3.48 ? ? ? ? ? ? 16 CYS A C 1
ATOM 114 O O . CYS A 1 16 ? 3.200 7.147 -1.103 1.00 4.63 ? ? ? ? ? ? 16 CYS A O 1
ATOM 115 C CB . CYS A 1 16 ? 3.039 7.369 2.240 1.00 4.58 ? ? ? ? ? ? 16 CYS A CB 1
ATOM 116 S SG . CYS A 1 16 ? 2.559 9.014 1.649 1.00 5.66 ? ? ? ? ? ? 16 CYS A SG 1
ATOM 117 N N . ARG A 1 17 ? 4.997 6.227 -0.100 1.00 3.99 ? ? ? ? ? ? 17 ARG A N 1
ATOM 118 C CA . ARG A 1 17 ? 5.895 6.489 -1.213 1.00 3.83 ? ? ? ? ? ? 17 ARG A CA 1
ATOM 119 C C . ARG A 1 17 ? 5.738 5.560 -2.409 1.00 3.79 ? ? ? ? ? ? 17 ARG A C 1
ATOM 120 O O . ARG A 1 17 ? 6.228 5.901 -3.507 1.00 5.39 ? ? ? ? ? ? 17 ARG A O 1
ATOM 121 C CB . ARG A 1 17 ? 7.370 6.507 -0.731 1.00 4.11 ? ? ? ? ? ? 17 ARG A CB 1
ATOM 122 C CG . ARG A 1 17 ? 7.717 7.687 0.206 1.00 4.69 ? ? ? ? ? ? 17 ARG A CG 1
ATOM 123 C CD . ARG A 1 17 ? 7.949 8.947 -0.615 1.00 5.10 ? ? ? ? ? ? 17 ARG A CD 1
ATOM 124 N NE . ARG A 1 17 ? 9.212 8.856 -1.337 1.00 4.71 ? ? ? ? ? ? 17 ARG A NE 1
ATOM 125 C CZ . ARG A 1 17 ? 9.537 9.533 -2.431 1.00 5.28 ? ? ? ? ? ? 17 ARG A CZ 1
ATOM 126 N NH1 . ARG A 1 17 ? 8.659 10.350 -3.032 1.00 6.67 ? ? ? ? ? ? 17 ARG A NH1 1
ATOM 127 N NH2 . ARG A 1 17 ? 10.793 9.491 -2.899 1.00 6.41 ? ? ? ? ? ? 17 ARG A NH2 1
ATOM 128 N N . LEU A 1 18 ? 5.051 4.411 -2.204 1.00 4.70 ? ? ? ? ? ? 18 LEU A N 1
ATOM 129 C CA . LEU A 1 18 ? 4.933 3.431 -3.326 1.00 5.46 ? ? ? ? ? ? 18 LEU A CA 1
ATOM 130 C C . LEU A 1 18 ? 4.397 4.014 -4.620 1.00 5.13 ? ? ? ? ? ? 18 LEU A C 1
ATOM 131 O O . LEU A 1 18 ? 4.988 3.755 -5.687 1.00 5.55 ? ? ? ? ? ? 18 LEU A O 1
ATOM 132 C CB . LEU A 1 18 ? 4.196 2.184 -2.863 1.00 6.47 ? ? ? ? ? ? 18 LEU A CB 1 ATOM 133 C CG . LEU A 1 18 ? 4.960 1.178 -1.991 1.00 7.43 ? ? ? ? ? ? 18 LEU A CG 1
ATOM 134 C CD1 . LEU A 1 18 ? 3.907 0.097 -1.634 1.00 8.70 ? ? ? ? ? ? 18 LEU A CD1 1
ATOM 135 C CD2 . LEU A 1 18 ? 6.129 0.606 -2.768 1.00 9.39 ? ? ? ? ? ? 18 LEU A CD2 1
ATOM 136 N N . PRO A 1 19 ? 3.329 4.795 -4.543 1.00 4.28 ? ? ? ? ? ? 19 PRO A N 1
ATOM 137 C CA . PRO A 1 19 ? 2.792 5.376 -5.797 1.00 5.38 ? ? ? ? ? ? 19 PRO A CA 1
ATOM 138 C C . PRO A 1 19 ? 3.573 6.540 -6.322 1.00 6.30 ? ? ? ? ? ? 19 PRO A C 1
ATOM 139 O O . PRO A 1 19 ? 3.260 7.045 -7.422 1.00 9.62 ? ? ? ? ? ? 19 PRO A O 1
ATOM 140 C CB . PRO A 1 19 ? 1.358 5.766 -5.472 1.00 5.87 ? ? ? ? ? ? 19 PRO A CB 1
ATOM 141 C CG . PRO A 1 19 ? 1.223 5.694 -3.993 1.00 6.47 ? ? ? ? ? ? 19 PRO A CG 1
ATOM 142 C CD . PRO A 1 19 ? 2.421 4.941 -3.408 1.00 6.45 ? ? ? ? ? ? 19 PRO A CD 1
ATOM 143 N N . GLY A 1 20 ? 4.565 7.047 -5.559 1.00 4.94 ? ? ? ? ? ? 20 GLY A N 1
ATOM 144 C CA . GLY A 1 20 ? 5.366 8.191 -6.018 1.00 5.39 ? ? ? ? ? ? 20 GLY A CA 1
ATOM 145 C C . GLY A 1 20 ? 5.007 9.481 -5.280 1.00 5.03 ? ? ? ? ? ? 20 GLY A C 1
ATOM 146 O O . GLY A 1 20 ? 5.535 10.510 -5.730 1.00 7.34 ? ? ? ? ? ? 20 GLY A O 1
ATOM 147 N N . THR A 1 21 ? 4.181 9.438 -4.262 1.00 4.10 ? ? ? ? ? ? 21 THR A N 1
ATOM 148 C CA . THR A 1 21 ? 3.767 10.609 -3.513 1.00 3.94 ? ? ? ? ? ? 21 THR A CA 1
ATOM 149 C C . THR A 1 21 ? 5.017 11.397 -3.042 1.00 3.96 ? ? ? ? ? ? 21 THR A C 1
ATOM 150 O O . THR A 1 21 ? 5.947 10.757 -2.523 1.00 5.82 ? ? ? ? ? ? 21 THR A O 1
ATOM 151 C CB . THR A 1 21 ? 2.992 10.188 -2.225 1.00 4.13 ? ? ? ? ? ? 21 THR A CB 1
ATOM 152 O OG1 . THR A 1 21 ? 2.051 9.144 -2.623 1.00 5.45 ? ? ? ? ? ? 21 THR A OG1 1
ATOM 153 C CG2 . THR A 1 21 ? 2.260 11.349 -1.551 1.00 5.41 ? ? ? ? ? ? 21 THR A CG2 1
ATOM 154 N N . PRO A 1 22 ? 4.971 12.703 -3.176 1.00 5.04 ? ? ? ? ? ? 22 PRO A N 1
ATOM 155 C CA . PRO A 1 22 ? 6.143 13.513 -2.696 1.00 4.69 ? ? ? ? ? ? 22 PRO A CA 1
ATOM 156 C C . PRO A 1 22 ? 6.400 13.233 -1.225 1.00 4.19 ? ? ? ? ? ? 22 PRO A C 1
ATOM 157 O O . PRO A 1 22 ? 5.485 13.061 -0.382 1.00 4.47 ? ? ? ? ? ? 22 PRO A O 1
ATOM 158 C CB . PRO A 1 22 ? 5.703 14.969 -2.920 1.00 7.12 ? ? ? ? ? ? 22 PRO A CB 1
ATOM 159 C CG . PRO A 1 22 ? 4.676 14.893 -3.996 1.00 7.03 ? ? ? ? ? ? 22 PRO A CG 1
ATOM 160 C CD . PRO A 1 22 ? 3.964 13.567 -3.811 1.00 4.90 ? ? ? ? ? ? 22 PRO A CD 1
ATOM 161 N N . GLU A 1 23 ? 7.728 13.297 -0.921 1.00 5.16 ? ? ? ? ? ? 23 GLU A N 1
ATOM 162 C CA . GLU A 1 23 ? 8.114 13.103 0.500 1.00 5.31 ? ? ? ? ? ? 23 GLU A CA 1
ATOM 163 C C . GLU A 1 23 ? 7.427 14.073 1.410 1.00 4.11 ? ? ? ? ? ? 23 GLU A C 1
ATOM 164 O O . GLU A 1 23 ? 7.036 13.682 2.540 1.00 5.11 ? ? ? ? ? ? 23 GLU A O 1
ATOM 165 C CB . GLU A 1 23 ? 9.648 13.285 0.660 1.00 6.16 ? ? ? ? ? ? 23 GLU A CB 1
ATOM 166 C CG . GLU A 1 23 ? 10.440 12.093 0.063 1.00 7.48 ? ? ? ? ? ? 23 GLU A CG 1
ATOM 167 C CD . GLU A 1 23 ? 11.941 12.170 0.391 1.00 9.40 ? ? ? ? ? ? 23 GLU A CD 1
ATOM 168 O OE1 . GLU A 1 23 ? 12.416 13.225 0.681 1.00 10.40 ? ? ? ? ? ? 23 GLU A OE1 1
ATOM 169 O OE2 . GLU A 1 23 ? 12.539 11.070 0.292 1.00 13.32 ? ? ? ? ? ? 23 GLU A OE2 1
ATOM 170 N N . ALA A 1 24 ? 7.212 15.334 0.966 1.00 4.56 ? ? ? ? ? ? 24 ALA A N 1
ATOM 171 C CA . ALA A 1 24 ? 6.614 16.317 1.913 1.00 4.49 ? ? ? ? ? ? 24 ALA A CA 1
ATOM 172 C C . ALA A 1 24 ? 5.212 15.936 2.350 1.00 4.10 ? ? ? ? ? ? 24 ALA A C 1
ATOM 173 O O . ALA A 1 24 ? 4.782 16.166 3.495 1.00 5.64 ? ? ? ? ? ? 24 ALA A O 1
ATOM 174 C CB . ALA A 1 24 ? 6.605 17.695 1.246 1.00 5.80 ? ? ? ? ? ? 24 ALA A CB 1
ATOM 175 N N . ILE A 1 25 ? 4.445 15.318 1.405 1.00 4.37 ? ? ? ? ? ? 25 ILE A N 1
ATOM 176 C CA . ILE A 1 25 ? 3.074 14.894 1.756 1.00 5.44 ? ? ? ? ? ? 25 ILE A CA 1
ATOM 177 C C . ILE A 1 25 ? 3.085 13.643 2.645 1.00 4.32 ? ? ? ? ? ? 25 ILE A C 1
ATOM 178 O O . ILE A 1 25 ? 2.315 13.523 3.578 1.00 4.72 ? ? ? ? ? ? 25 ILE A O 1
ATOM 179 C CB . ILE A 1 25 ? 2.204 14.637 0.462 1.00 6.42 ? ? ? ? ? ? 25 ILE A CB 1
ATOM 180 C CG1 . ILE A 1 25 ? 1.815 16.048 -0.129 1.00 7.50 ? ? ? ? ? ? 25 ILE A CG1 1
ATOM 181 C CG2 . ILE A 1 25 ? 0.903 13.864 0.811 1.00 7.65 ? ? ? ? ? ? 25 ILE A CG2 1
ATOM 182 C CD1 . ILE A 1 25 ? 0.756 16.761 0.757 1.00 7.80 ? ? ? ? ? ? 25 ILE A CD1 1
ATOM 183 N N . CYS A 1 26 ? 4.032 12.764 2.313 1.00 3.92 ? ? ? ? ? ? 26 CYS A N 1
ATOM 184 C CA . CYS A 1 26 ? 4.180 11.549 3.187 1.00 4.37 ? ? ? ? ? ? 26 CYS A CA 1
ATOM 185 C C . CYS A 1 26 ? 4.632 11.944 4.596 1.00 3.95 ? ? ? ? ? ? 26 CYS A C 1
ATOM 186 O O . CYS A 1 26 ? 4.227 11.252 5.547 1.00 4.74 ? ? ? ? ? ? 26 CYS A O 1
ATOM 187 C CB . CYS A 1 26 ? 5.038 10.518 2.539 1.00 4.63 ? ? ? ? ? ? 26 CYS A CB 1
ATOM 188 S SG . CYS A 1 26 ? 4.349 9.794 1.022 1.00 5.61 ? ? ? ? ? ? 26 CYS A SG 1
ATOM 189 N N . ALA A 1 27 ? 5.408 13.012 4.694 1.00 3.89 ? ? ? ? ? ? 27 ALA A N 1
ATOM 190 C CA . ALA A 1 27 ? 5.879 13.502 6.026 1.00 4.43 ? ? ? ? ? ? 27 ALA A CA 1
ATOM 191 C C . ALA A 1 27 ? 4.696 13.908 6.882 1.00 4.26 ? ? ? ? ? ? 27 ALA A C 1
ATOM 192 O O . ALA A 1 27 ? 4.528 13.422 8.025 1.00 5.44 ? ? ? ? ? ? 27 ALA A O 1
ATOM 193 C CB . ALA A 1 27 ? 6.880 14.615 5.830 1.00 5.36 ? ? ? ? ? ? 27 ALA A CB 1
ATOM 194 N N . THR A 1 28 ? 3.827 14.802 6.358 1.00 4.53 ? ? ? ? ? ? 28 THR A N 1
ATOM 195 C CA . THR A 1 28 ? 2.691 15.221 7.194 1.00 5.08 ? ? ? ? ? ? 28 THR A CA 1
ATOM 196 C C . THR A 1 28 ? 1.672 14.132 7.434 1.00 4.62 ? ? ? ? ? ? 28 THR A C 1
ATOM 197 O O . THR A 1 28 ? 0.947 14.112 8.468 1.00 7.80 ? ? ? ? ? ? 28 THR A O 1
ATOM 198 C CB . THR A 1 28 ? 1.986 16.520 6.614 1.00 6.03 ? ? ? ? ? ? 28 THR A CB 1
ATOM 199 O OG1 . THR A 1 28 ? 1.664 16.221 5.230 1.00 7.19 ? ? ? ? ? ? 28 THR A OG1 1
ATOM 200 C CG2 . THR A 1 28 ? 2.914 17.739 6.700 1.00 7.34 ? ? ? ? ? ? 28 THR A CG2 1
ATOM 201 N N . TYR A 1 29 ? 1.621 13.190 6.511 1.00 5.01 ? ? ? ? ? ? 29 TYR A N 1
ATOM 202 C CA . TYR A 1 29 ? 0.715 12.045 6.657 1.00 6.60 ? ? ? ? ? ? 29 TYR A CA 1 ATOM 203 C C . TYR A 1 29 ? 1.125 11.125 7.815 1.00 4.92 ? ? ? ? ? ? 29 TYR A C 1
ATOM 204 O O . TYR A 1 29 ? 0.286 10.632 8.545 1.00 7.13 ? ? ? ? ? ? 29 TYR A O 1
ATOM 205 C CB . TYR A 1 29 ? 0.755 11.229 5.322 1.00 9.66 ? ? ? ? ? ? 29 TYR A CB 1
ATOM 206 C CG . TYR A 1 29 ? -0.203 10.044 5.354 1.00 11.56 ? ? ? ? ? ? 29 TYR A CG 1
ATOM 207 C CD1 . TYR A 1 29 ? -1.547 10.337 5.645 1.00 12.85 ? ? ? ? ? ? 29 TYR A CD1 1
ATOM 208 C CD2 . TYR A 1 29 ? 0.193 8.750 5.100 1.00 14.44 ? ? ? ? ? ? 29 TYR A CD2 1
ATOM 209 C CE1 . TYR A 1 29 ? -2.496 9.329 5.673 1.00 16.61 ? ? ? ? ? ? 29 TYR A CE1 1
ATOM 210 C CE2 . TYR A 1 29 ? -0.801 7.705 5.156 1.00 17.11 ? ? ? ? ? ? 29 TYR A CE2 1
ATOM 211 C CZ . TYR A 1 29 ? -2.079 8.031 5.430 1.00 19.99 ? ? ? ? ? ? 29 TYR A CZ 1
ATOM 212 O OH . TYR A 1 29 ? -3.097 7.057 5.458 1.00 28.98 ? ? ? ? ? ? 29 TYR A OH 1
ATOM 213 N N . THR A 1 30 ? 2.470 10.984 7.995 1.00 5.31 ? ? ? ? ? ? 30 THR A N 1
ATOM 214 C CA . THR A 1 30 ? 2.986 9.994 8.950 1.00 5.70 ? ? ? ? ? ? 30 THR A CA 1
ATOM 215 C C . THR A 1 30 ? 3.609 10.505 10.230 1.00 6.28 ? ? ? ? ? ? 30 THR A C 1
ATOM 216 O O . THR A 1 30 ? 3.766 9.715 11.186 1.00 8.77 ? ? ? ? ? ? 30 THR A O 1
ATOM 217 C CB . THR A 1 30 ? 4.076 9.103 8.225 1.00 6.55 ? ? ? ? ? ? 30 THR A CB 1
ATOM 218 O OG1 . THR A 1 30 ? 5.125 10.027 7.824 1.00 6.57 ? ? ? ? ? ? 30 THR A OG1 1
ATOM 219 C CG2 . THR A 1 30 ? 3.493 8.324 7.035 1.00 7.29 ? ? ? ? ? ? 30 THR A CG2 1
ATOM 220 N N . GLY A 1 31 ? 3.984 11.764 10.241 1.00 4.99 ? ? ? ? ? ? 31 GLY A N 1
ATOM 221 C CA . GLY A 1 31 ? 4.769 12.336 11.360 1.00 5.50 ? ? ? ? ? ? 31 GLY A CA 1
ATOM 222 C C . GLY A 1 31 ? 6.255 12.243 11.106 1.00 4.19 ? ? ? ? ? ? 31 GLY A C 1
ATOM 223 O O . GLY A 1 31 ? 7.037 12.750 11.954 1.00 6.12 ? ? ? ? ? ? 31 GLY A O 1
ATOM 224 N N . CYS A 1 32 ? 6.710 11.631 9.992 1.00 4.30 ? ? ? ? ? ? 32 CYS A N 1
ATOM 225 C CA . CYS A 1 32 ? 8.140 11.694 9.635 1.00 4.89 ? ? ? ? ? ? 32 CYS A CA 1
ATOM 226 C C . CYS A 1 32 ? 8.500 13.141 9.206 1.00 5.50 ? ? ? ? ? ? 32 CYS A C 1
ATOM 227 O O . CYS A 1 32 ? 7.581 13.949 8.944 1.00 5.82 ? ? ? ? ? ? 32 CYS A O 1
ATOM 228 C CB . CYS A 1 32 ? 8.504 10.686 8.530 1.00 4.66 ? ? ? ? ? ? 32 CYS A CB 1
ATOM 229 S SG . CYS A 1 32 ? 8.048 8.987 8.881 1.00 5.33 ? ? ? ? ? ? 32 CYS A SG 1
ATOM 230 N N . ILE A 1 33 ? 9.793 13.410 9.173 1.00 6.02 ? ? ? ? ? ? 33 ILE A N 1
ATOM 231 C CA . ILE A 1 33 ? 10.280 14.760 8.823 1.00 5.24 ? ? ? ? ? ? 33 ILE A CA 1
ATOM 232 C C . ILE A 1 33 ? 11.346 14.658 7.743 1.00 5.16 ? ? ? ? ? ? 33 ILE A C 1
ATOM 233 O O . ILE A 1 33 ? 11.971 13.583 7.552 1.00 7.19 ? ? ? ? ? ? 33 ILE A O 1
ATOM 234 C CB . ILE A 1 33 ? 10.790 15.535 10.085 1.00 5.49 ? ? ? ? ? ? 33 ILE A CB 1
ATOM 235 C CG1 . ILE A 1 33 ? 12.059 14.803 10.671 1.00 6.85 ? ? ? ? ? ? 33 ILE A CG1 1
ATOM 236 C CG2 . ILE A 1 33 ? 9.684 15.686 11.138 1.00 6.45 ? ? ? ? ? ? 33 ILE A CG2 1
ATOM 237 C CD1 . ILE A 1 33 ? 12.733 15.676 11.781 1.00 8.94 ? ? ? ? ? ? 33 ILE A CD1 1
ATOM 238 N N . ILE A 1 34 ? 11.490 15.773 7.038 1.00 5.52 ? ? ? ? ? ? 34 ILE A N 1
ATOM 239 C CA . ILE A 1 34 ? 12.552 15.877 6.036 1.00 6.82 ? ? ? ? ? ? 34 ILE A CA 1
ATOM 240 C C . ILE A 1 34 ? 13.590 16.917 6.560 1.00 6.92 ? ? ? ? ? ? 34 ILE A C 1
ATOM 241 O O . ILE A 1 34 ? 13.168 18.006 6.945 1.00 9.22 ? ? ? ? ? ? 34 ILE A O 1
ATOM 242 C CB . ILE A 1 34 ? 11.987 16.360 4.681 1.00 8.11 ? ? ? ? ? ? 34 ILE A CB 1
ATOM 243 C CG1 . ILE A 1 34 ? 10.914 15.338 4.163 1.00 9.59 ? ? ? ? ? ? 34 ILE A CG1 1
ATOM 244 C CG2 . ILE A 1 34 ? 13.131 16.517 3.629 1.00 9.73 ? ? ? ? ? ? 34 ILE A CG2 1
ATOM 245 C CD1 . ILE A 1 34 ? 10.151 16.024 2.938 1.00 13.41 ? ? ? ? ? ? 34 ILE A CD1 1
ATOM 246 N N . ILE A 1 35 ? 14.856 16.493 6.536 1.00 7.06 ? ? ? ? ? ? 35 ILE A N 1
ATOM 247 C CA . ILE A 1 35 ? 15.930 17.454 6.941 1.00 7.52 ? ? ? ? ? ? 35 ILE A CA 1
ATOM 248 C C . ILE A 1 35 ? 16.913 17.550 5.819 1.00 6.63 ? ? ? ? ? ? 35 ILE A C 1
ATOM 249 O O . ILE A 1 35 ? 17.097 16.660 4.970 1.00 7.90 ? ? ? ? ? ? 35 ILE A O 1
ATOM 250 C CB . ILE A 1 35 ? 16.622 16.995 8.285 1.00 8.07 ? ? ? ? ? ? 35 ILE A CB 1
ATOM 251 C CG1 . ILE A 1 35 ? 17.360 15.651 8.067 1.00 9.41 ? ? ? ? ? ? 35 ILE A CG1 1
ATOM 252 C CG2 . ILE A 1 35 ? 15.592 16.974 9.434 1.00 9.46 ? ? ? ? ? ? 35 ILE A CG2 1
ATOM 253 C CD1 . ILE A 1 35 ? 18.298 15.206 9.219 1.00 9.85 ? ? ? ? ? ? 35 ILE A CD1 1
ATOM 254 N N . PRO A 1 36 ? 17.664 18.669 5.806 1.00 8.07 ? ? ? ? ? ? 36 PRO A N 1
ATOM 255 C CA . PRO A 1 36 ? 18.635 18.861 4.738 1.00 8.78 ? ? ? ? ? ? 36 PRO A CA 1
ATOM 256 C C . PRO A 1 36 ? 19.925 18.042 4.949 1.00 8.31 ? ? ? ? ? ? 36 PRO A C 1
ATOM 257 O O . PRO A 1 36 ? 20.593 17.742 3.945 1.00 9.09 ? ? ? ? ? ? 36 PRO A O 1
ATOM 258 C CB . PRO A 1 36 ? 18.945 20.364 4.783 1.00 9.67 ? ? ? ? ? ? 36 PRO A CB 1
ATOM 259 C CG . PRO A 1 36 ? 18.238 20.937 5.908 1.00 10.15 ? ? ? ? ? ? 36 PRO A CG 1
ATOM 260 C CD . PRO A 1 36 ? 17.371 19.900 6.596 1.00 9.53 ? ? ? ? ? ? 36 PRO A CD 1
ATOM 261 N N . GLY A 1 37 ? 20.172 17.730 6.217 1.00 8.48 ? ? ? ? ? ? 37 GLY A N 1
ATOM 262 C CA . GLY A 1 37 ? 21.452 16.969 6.513 1.00 9.20 ? ? ? ? ? ? 37 GLY A CA 1
ATOM 263 C C . GLY A 1 37 ? 21.143 15.478 6.427 1.00 10.41 ? ? ? ? ? ? 37 GLY A C 1
ATOM 264 O O . GLY A 1 37 ? 20.138 15.023 5.878 1.00 12.06 ? ? ? ? ? ? 37 GLY A O 1
ATOM 265 N N . ALA A 1 38 ? 22.055 14.701 7.032 1.00 9.24 ? ? ? ? ? ? 38 ALA A N 1
ATOM 266 C CA . ALA A 1 38 ? 22.019 13.242 7.020 1.00 9.24 ? ? ? ? ? ? 38 ALA A CA 1
ATOM 267 C C . ALA A 1 38 ? 21.944 12.628 8.396 1.00 9.60 ? ? ? ? ? ? 38 ALA A C 1
ATOM 268 O O . ALA A 1 38 ? 21.869 11.387 8.435 1.00 13.65 ? ? ? ? ? ? 38 ALA A O 1
ATOM 269 C CB . ALA A 1 38 ? 23.246 12.697 6.275 1.00 10.43 ? ? ? ? ? ? 38 ALA A CB 1
ATOM 270 N N . THR A 1 39 ? 21.894 13.435 9.436 1.00 8.70 ? ? ? ? ? ? 39 THR A N 1
ATOM 271 C CA . THR A 1 39 ? 21.936 12.911 10.809 1.00 9.46 ? ? ? ? ? ? 39 THR A CA 1
ATOM 272 C C . THR A 1 39 ? 20.615 13.191 11.521 1.00 8.32 ? ? ? ? ? ? 39 THR A C 1 ATOM 273 O O . THR A 1 39 ? 20.357 14.317 11.948 1.00 9.89 ? ? ? ? ? ? 39 THR A O 1
ATOM 274 C CB . THR A 1 39 ? 23.131 13.601 11.593 1.00 10.72 ? ? ? ? ? ? 39 THR A CB 1
ATOM 275 O OG1 . THR A 1 39 ? 24.284 13.401 10.709 1.00 11.66 ? ? ? ? ? ? 39 THR A OG1 1
ATOM 276 C CG2 . THR A 1 39 ? 23.340 12.935 12.962 1.00 11.81 ? ? ? ? ? ? 39 THR A CG2 1
ATOM 277 N N . CYS A 1 40 ? 19.827 12.110 11.642 1.00 7.64 ? ? ? ? ? ? 40 CYS A N 1
ATOM 278 C CA . CYS A 1 40 ? 18.504 12.312 12.298 1.00 8.05 ? ? ? ? ? ? 40 CYS A CA 1
ATOM 279 C C . CYS A 1 40 ? 18.684 12.451 13.784 1.00 7.63 ? ? ? ? ? ? 40 CYS A C 1
ATOM 280 O O . CYS A 1 40 ? 19.533 11.718 14.362 1.00 9.64 ? ? ? ? ? ? 40 CYS A O 1
ATOM 281 C CB . CYS A 1 40 ? 17.582 11.117 11.996 1.00 7.80 ? ? ? ? ? ? 40 CYS A CB 1
ATOM 282 S SG . CYS A 1 40 ? 17.199 10.929 10.237 1.00 7.30 ? ? ? ? ? ? 40 CYS A SG 1
ATOM 283 N N . PRO A 1 41 ? 17.880 13.266 14.426 1.00 8.00 ? ? ? ? ? ? 41 PRO A N 1
ATOM 284 C CA . PRO A 1 41 ? 17.924 13.421 15.877 1.00 8.96 ? ? ? ? ? ? 41 PRO A CA 1
ATOM 285 C C . PRO A 1 41 ? 17.392 12.206 16.594 1.00 9.06 ? ? ? ? ? ? 41 PRO A C 1
ATOM 286 O O . PRO A 1 41 ? 16.652 11.368 16.033 1.00 8.82 ? ? ? ? ? ? 41 PRO A O 1
ATOM 287 C CB . PRO A 1 41 ? 17.076 14.658 16.145 1.00 10.39 ? ? ? ? ? ? 41 PRO A CB 1
ATOM 288 C CG . PRO A 1 41 ? 16.098 14.689 14.997 1.00 10.99 ? ? ? ? ? ? 41 PRO A CG 1
ATOM 289 C CD . PRO A 1 41 ? 16.859 14.150 13.779 1.00 10.49 ? ? ? ? ? ? 41 PRO A CD 1
ATOM 290 N N . GLY A 1 42 ? 17.728 12.124 17.884 1.00 7.55 ? ? ? ? ? ? 42 GLY A N 1
ATOM 291 C CA . GLY A 1 42 ? 17.334 10.956 18.691 1.00 8.00 ? ? ? ? ? ? 42 GLY A CA 1
ATOM 292 C C . GLY A 1 42 ? 15.875 10.688 18.871 1.00 7.22 ? ? ? ? ? ? 42 GLY A C 1
ATOM 293 O O . GLY A 1 42 ? 15.434 9.550 19.166 1.00 8.41 ? ? ? ? ? ? 42 GLY A O 1
ATOM 294 N N . ASP A 1 43 ? 15.036 11.747 18.715 1.00 5.54 ? ? ? ? ? ? 43 ASP A N 1
ATOM 295 C CA . ASP A 1 43 ? 13.564 11.573 18.836 1.00 5.85 ? ? ? ? ? ? 43 ASP A CA 1
ATOM 296 C C . ASP A 1 43 ? 12.936 11.227 17.470 1.00 5.87 ? ? ? ? ? ? 43 ASP A C 1
ATOM 297 O O . ASP A 1 43 ? 11.720 11.040 17.428 1.00 7.29 ? ? ? ? ? ? 43 ASP A O 1
ATOM 298 C CB . ASP A 1 43 ? 12.933 12.737 19.580 1.00 6.72 ? ? ? ? ? ? 43 ASP A CB 1
ATOM 299 C CG . ASP A 1 43 ? 13.140 14.094 18.958 1.00 8.59 ? ? ? ? ? ? 43 ASP A CG 1
ATOM 300 O OD1 . ASP A 1 43 ? 14.109 14.303 18.212 1.00 9.59 ? ? ? ? ? ? 43 ASP A OD1 1
ATOM 301 O OD2 . ASP A 1 43 ? 12.267 14.963 19.265 1.00 11.45 ? ? ? ? ? ? 43 ASP A OD2 1
ATOM 302 N N . TYR A 1 44 ? 13.725 11.174 16.425 1.00 5.22 ? ? ? ? ? ? 44 TYR A N 1
ATOM 303 C CA . TYR A 1 44 ? 13.257 10.745 15.081 1.00 5.56 ? ? ? ? ? ? 44 TYR A CA 1
ATOM 304 C C . TYR A 1 44 ? 14.275 9.687 14.612 1.00 4.61 ? ? ? ? ? ? 44 TYR A C 1
ATOM 305 O O . TYR A 1 44 ? 14.930 9.862 13.568 1.00 6.04 ? ? ? ? ? ? 44 TYR A O 1
ATOM 306 C CB . TYR A 1 44 ? 13.200 11.914 14.071 1.00 5.41 ? ? ? ? ? ? 44 TYR A CB 1
ATOM 307 C CG . TYR A 1 44 ? 12.000 12.819 14.399 1.00 5.34 ? ? ? ? ? ? 44 TYR A CG 1
ATOM 308 C CD1 . TYR A 1 44 ? 12.119 13.853 15.332 1.00 6.59 ? ? ? ? ? ? 44 TYR A CD1 1
ATOM 309 C CD2 . TYR A 1 44 ? 10.775 12.617 13.762 1.00 5.94 ? ? ? ? ? ? 44 TYR A CD2 1
ATOM 310 C CE1 . TYR A 1 44 ? 11.045 14.675 15.610 1.00 5.97 ? ? ? ? ? ? 44 TYR A CE1 1
ATOM 311 C CE2 . TYR A 1 44 ? 9.676 13.433 14.048 1.00 5.17 ? ? ? ? ? ? 44 TYR A CE2 1
ATOM 312 C CZ . TYR A 1 44 ? 9.802 14.456 14.996 1.00 5.96 ? ? ? ? ? ? 44 TYR A CZ 1
ATOM 313 O OH . TYR A 1 44 ? 8.740 15.265 15.269 1.00 8.60 ? ? ? ? ? ? 44 TYR A OH 1
ATOM 314 N N . ALA A 1 45 ? 14.342 8.640 15.422 1.00 4.76 ? ? ? ? ? ? 45 ALA A N 1
ATOM 315 C CA . ALA A 1 45 ? 15.445 7.667 15.246 1.00 5.89 ? ? ? ? ? ? 45 ALA A CA 1
ATOM 316 C C . ALA A 1 45 ? 15.171 6.533 14.280 1.00 6.67 ? ? ? ? ? ? 45 ALA A C 1
ATOM 317 O O . ALA A 1 45 ? 16.093 5.705 14.039 1.00 7.56 ? ? ? ? ? ? 45 ALA A O 1
ATOM 318 C CB . ALA A 1 45 ? 15.680 7.099 16.682 1.00 6.82 ? ? ? ? ? ? 45 ALA A CB 1
ATOM 319 N N . ASN A 1 46 ? 13.966 6.502 13.739 1.00 5.80 ? ? ? ? ? ? 46 ASN A N 1
ATOM 320 C CA . ASN A 1 46 ? 13.512 5.395 12.878 1.00 6.15 ? ? ? ? ? ? 46 ASN A CA 1
ATOM 321 C C . ASN A 1 46 ? 13.311 5.853 11.455 1.00 6.61 ? ? ? ? ? ? 46 ASN A C 1
ATOM 322 O O . ASN A 1 46 ? 13.733 6.929 11.026 1.00 7.18 ? ? ? ? ? ? 46 ASN A O 1
ATOM 323 C CB . ASN A 1 46 ? 12.266 4.769 13.501 1.00 7.27 ? ? ? ? ? ? 46 ASN A CB 1
ATOM 324 C CG . ASN A 1 46 ? 12.538 4.304 14.922 1.00 7.98 ? ? ? ? ? ? 46 ASN A CG 1
ATOM 325 O OD1 . ASN A 1 46 ? 11.982 4.849 15.886 1.00 11.00 ? ? ? ? ? ? 46 ASN A OD1 1
ATOM 326 N ND2 . ASN A 1 46 ? 13.407 3.298 15.015 1.00 10.32 ? ? ? ? ? ? 46 ASN A ND2 1
ATOM 327 O OXT . ASN A 1 46 ? 12.703 4.973 10.746 1.00 7.86 ? ? ? ? ? ? 46 ASN A OXT 1
#
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 THR 1 1 1 THR THR A . n A 1 2 THR 2 2 2 THR THR A . n
A 1 3 CYS 3 3 3 CYS CYS A . n
A 1 4 CYS 4 4 4 CYS CYS A . n
A 1 5 PRO 5 5 5 PRO PRO A . n
A 1 6 SER 6 6 6 SER SER A . n
A 1 7 ILE 7 7 7 ILE ILE A . n
A 1 8 VAL 8 8 8 VAL VAL A . n
A 1 9 ALA 9 9 9 ALA ALA A . n
A 1 10 ARG 10 10 10 ARG ARG A . n
A 1 11 SER 11 11 11 SER SER A . n
A 1 12 ASN 12 12 12 ASN ASN A . n
A 1 13 PHE 13 13 13 PHE PHE A . n
A 1 14 ASN 14 14 14 ASN ASN A . n
A 1 15 VAL 15 15 15 VAL VAL A . n
A 1 16 CYS 16 16 16 CYS CYS A . n
A 1 17 ARG 17 17 17 ARG ARG A . n
A 1 18 LEU 18 18 18 LEU LEU A . n
A 1 19 PRO 19 19 19 PRO PRO A . n
A 1 20 GLY 20 20 20 GLY GLY A . n
A 1 21 THR 21 21 21 THR THR A . n
A 1 22 PRO 22 22 22 PRO PRO A . n
A 1 23 GLU 23 23 23 GLU GLU A . n
A 1 24 ALA 24 24 24 ALA ALA A . n
A 1 25 ILE 25 25 25 ILE ILE A . n
A 1 26 CYS 26 26 26 CYS CYS A . n
A 1 27 ALA 27 27 27 ALA ALA A . n
A 1 28 THR 28 28 28 THR THR A . n
A 1 29 TYR 29 29 29 TYR TYR A . n
A 1 30 THR 30 30 30 THR THR A . n
A 1 31 GLY 31 31 31 GLY GLY A . n
A 1 32 CYS 32 32 32 CYS CYS A . n
A 1 33 ILE 33 33 33 ILE ILE A . n
A 1 34 ILE 34 34 34 ILE ILE A . n
A 1 35 ILE 35 35 35 ILE ILE A . n
A 1 36 PRO 36 36 36 PRO PRO A . n
A 1 37 GLY 37 37 37 GLY GLY A . n
A 1 38 ALA 38 38 38 ALA ALA A . n
A 1 39 THR 39 39 39 THR THR A . n
A 1 40 CYS 40 40 40 CYS CYS A . n
A 1 41 PRO 41 41 41 PRO PRO A . n
A 1 42 GLY 42 42 42 GLY GLY A . n
A 1 43 ASP 43 43 43 ASP ASP A . n
A 1 44 TYR 44 44 44 TYR TYR A . n
A 1 45 ALA 45 45 45 ALA ALA A . n
A 1 46 ASN 46 46 46 ASN ASN A . n
#
_software.name PROLSQ
_software.classification refinement
_software.version .
_software.citation_id ?
_software.pdbx_ordinal 1
#
loop_
_pdbx_version.entry_id
_pdbx_version.revision_date
_pdbx_version.major_version
_pdbx_version.minor_version
_pdbx_version.revision_type
_pdbx_version.details
1CRN 2008-03-24 3 2 'Version format compliance' 'compliance with PDB format V.3.15'
1CRN 2011-07-13 4 0000 'Version format compliance' 'compliance with PDB Exchange Dictionary V4'
1CRN 2012-07-11 4 0001 Other 'Correct SCALE records, updated Header'
#
_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
#
_pdbx_entry_details.entry_id 1CRN
_pdbx_entry_details.compound_details
;THE SECONDARY STRUCTURE SPECIFICATIONS ARE THOSE DEFINED
IN REFERENCE 1 ABOVE AND DEPEND ON PARTICULAR DEFINITIONS
THAT MAY AFFECT THE DETERMINATION OF END POINTS. PLEASE
CONSULT THE PRIMARY REFERENCE AND EXAMINE STRUCTURAL
DETAILS SUCH AS HYDROGEN BONDING AND CONFORMATION ANGLES
WHEN MAKING USE OF THE SPECIFICATIONS.
;
_pdbx_entry_details.source_details ?
_pdbx_entry_details.nonpolymer_details ?
_pdbx_entry_details.sequence_details ?
#
loop_
_pdbx_validate_rmsd_angle.id
_pdbx_validate_rmsd_angle.PDB_model_num
_pdbx_validate_rmsd_angle.auth_atom_id_1
_pdbx_validate_rmsd_angle.auth_asym_id_1
_pdbx_validate_rmsd_angle.auth_comp_id_1
_pdbx_validate_rmsd_angle.auth_seq_id_1
_pdbx_validate_rmsd_angle.PDB_ins_code_1
_pdbx_validate_rmsd_angle.label_alt_id_1
_pdbx_validate_rmsd_angle.auth_atom_id_2
_pdbx_validate_rmsd_angle.auth_asym_id_2
_pdbx_validate_rmsd_angle.auth_comp_id_2
_pdbx_validate_rmsd_angle.auth_seq_id_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
_pdbx_validate_rmsd_angle.auth_asym_id_3
_pdbx_validate_rmsd_angle.auth_comp_id_3
_pdbx_validate_rmsd_angle.auth_seq_id_3
_pdbx_validate_rmsd_angle.PDB_ins_code_3
_pdbx_validate_rmsd_angle.label_alt_id_3
_pdbx_validate_rmsd_angle.angle_deviation
1 1 NE A ARG 10 ? ? CZ A ARG 10 ? ? NH2 A ARG 10 ? ? -3.6
2 1 CB A TYR 29 ? ? CG A TYR 29 ? ? CD1 A TYR 29 ? ? -4.7
#