data_1EJG
# 
_entry.id   1EJG 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.398 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
_database_2.pdbx_database_accession 
_database_2.pdbx_DOI 
PDB   1EJG         pdb_00001ejg 10.2210/pdb1ejg/pdb 
RCSB  RCSB010638   ?            ?                   
WWPDB D_1000010638 ?            ?                   
# 
loop_
_pdbx_audit_revision_history.ordinal 
_pdbx_audit_revision_history.data_content_type 
_pdbx_audit_revision_history.major_revision 
_pdbx_audit_revision_history.minor_revision 
_pdbx_audit_revision_history.revision_date 
1 'Structure model' 1 0 2000-04-05 
2 'Structure model' 1 1 2008-04-27 
3 'Structure model' 1 2 2011-07-13 
4 'Structure model' 1 3 2014-02-05 
5 'Structure model' 1 4 2017-10-04 
6 'Structure model' 1 5 2024-10-30 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
_pdbx_audit_revision_details.details             ? 
# 
loop_
_pdbx_audit_revision_group.ordinal 
_pdbx_audit_revision_group.revision_ordinal 
_pdbx_audit_revision_group.data_content_type 
_pdbx_audit_revision_group.group 
1 2 'Structure model' 'Version format compliance' 
2 3 'Structure model' 'Atomic model'              
3 3 'Structure model' 'Version format compliance' 
4 4 'Structure model' Other                       
5 5 'Structure model' 'Refinement description'    
6 6 'Structure model' 'Data collection'           
7 6 'Structure model' 'Database references'       
8 6 'Structure model' 'Structure summary'         
# 
loop_
_pdbx_audit_revision_category.ordinal 
_pdbx_audit_revision_category.revision_ordinal 
_pdbx_audit_revision_category.data_content_type 
_pdbx_audit_revision_category.category 
1 5 'Structure model' software                  
2 6 'Structure model' chem_comp_atom            
3 6 'Structure model' chem_comp_bond            
4 6 'Structure model' database_2                
5 6 'Structure model' diffrn_source             
6 6 'Structure model' pdbx_entry_details        
7 6 'Structure model' pdbx_modification_feature 
8 6 'Structure model' struct_ref_seq_dif        
# 
loop_
_pdbx_audit_revision_item.ordinal 
_pdbx_audit_revision_item.revision_ordinal 
_pdbx_audit_revision_item.data_content_type 
_pdbx_audit_revision_item.item 
1 6 'Structure model' '_database_2.pdbx_DOI'                 
2 6 'Structure model' '_database_2.pdbx_database_accession'  
3 6 'Structure model' '_diffrn_source.pdbx_synchrotron_site' 
4 6 'Structure model' '_struct_ref_seq_dif.details'          
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.entry_id                        1EJG 
_pdbx_database_status.recvd_initial_deposition_date   2000-03-02 
_pdbx_database_status.deposit_site                    RCSB 
_pdbx_database_status.process_site                    RCSB 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.SG_entry                        . 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.status_code_cs                  ? 
_pdbx_database_status.pdb_format_compatible           Y 
_pdbx_database_status.methods_development_category    ? 
_pdbx_database_status.status_code_nmr_data            ? 
# 
loop_
_pdbx_database_related.db_name 
_pdbx_database_related.db_id 
_pdbx_database_related.details 
_pdbx_database_related.content_type 
PDB 1CBN 'Crambin at 130K and 0.83 A. Two sequence forms.'                          unspecified 
PDB 1CRN 'crambin at 1.5 A and room temperature. Two sequence forms.'               unspecified 
PDB 1AB1 'Crambin at 150 K in the pure Ser22/Ile25 sequence forms.'                 unspecified 
PDB 1CNR 'Crambin at 150K and 1.05 A resolution. Pure Pro22/Leu25 form of crambin.' unspecified 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
'Jelsch, C.'       1 
'Teeter, M.M.'     2 
'Lamzin, V.'       3 
'Pichon-Lesme, V.' 4 
'Blessing, B.'     5 
'Lecomte, C.'      6 
# 
_citation.id                        primary 
_citation.title                     
'Accurate protein crystallography at ultra-high resolution: valence electron distribution in crambin.' 
_citation.journal_abbrev            Proc.Natl.Acad.Sci.USA 
_citation.journal_volume            97 
_citation.page_first                3171 
_citation.page_last                 3176 
_citation.year                      2000 
_citation.journal_id_ASTM           PNASA6 
_citation.country                   US 
_citation.journal_id_ISSN           0027-8424 
_citation.journal_id_CSD            0040 
_citation.book_publisher            ? 
_citation.pdbx_database_id_PubMed   10737790 
_citation.pdbx_database_id_DOI      10.1073/pnas.97.7.3171 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Jelsch, C.'       1 ? 
primary 'Teeter, M.M.'     2 ? 
primary 'Lamzin, V.'       3 ? 
primary 'Pichon-Pesme, V.' 4 ? 
primary 'Blessing, R.H.'   5 ? 
primary 'Lecomte, C.'      6 ? 
# 
_entity.id                         1 
_entity.type                       polymer 
_entity.src_method                 nat 
_entity.pdbx_description           'CRAMBIN (PRO22,SER22/LEU25,ILE25)' 
_entity.formula_weight             4738.447 
_entity.pdbx_number_of_molecules   1 
_entity.pdbx_ec                    ? 
_entity.pdbx_mutation              ? 
_entity.pdbx_fragment              CRAMBIN 
_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       TTCCPSIVARSNFNVCRLPGTPEALCATYTGCIIIPGATCPGDYAN 
_entity_poly.pdbx_seq_one_letter_code_can   TTCCPSIVARSNFNVCRLPGTPEALCATYTGCIIIPGATCPGDYAN 
_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  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 y 
1 22 SER y 
1 23 GLU n 
1 24 ALA n 
1 25 LEU y 
1 25 ILE y 
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_nat.entity_id                  1 
_entity_src_nat.pdbx_src_id                1 
_entity_src_nat.pdbx_alt_source_flag       sample 
_entity_src_nat.pdbx_beg_seq_num           ? 
_entity_src_nat.pdbx_end_seq_num           ? 
_entity_src_nat.common_name                ? 
_entity_src_nat.pdbx_organism_scientific   'Crambe hispanica subsp. abyssinica' 
_entity_src_nat.pdbx_ncbi_taxonomy_id      3721 
_entity_src_nat.genus                      Crambe 
_entity_src_nat.species                    'Crambe hispanica' 
_entity_src_nat.strain                     'subsp. abyssinica' 
_entity_src_nat.tissue                     ? 
_entity_src_nat.tissue_fraction            ? 
_entity_src_nat.pdbx_secretion             ? 
_entity_src_nat.pdbx_fragment              ? 
_entity_src_nat.pdbx_variant               ? 
_entity_src_nat.pdbx_cell_line             ? 
_entity_src_nat.pdbx_atcc                  ? 
_entity_src_nat.pdbx_cellular_location     ? 
_entity_src_nat.pdbx_organ                 ? 
_entity_src_nat.pdbx_organelle             ? 
_entity_src_nat.pdbx_cell                  ? 
_entity_src_nat.pdbx_plasmid_name          ? 
_entity_src_nat.pdbx_plasmid_details       ? 
_entity_src_nat.details                    ? 
# 
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 
CYS 'L-peptide linking' y CYSTEINE        ? 'C3 H7 N O2 S'   121.158 
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4'     147.129 
GLY 'peptide linking'   y GLYCINE         ? 'C2 H5 N O2'     75.067  
ILE 'L-peptide linking' y ISOLEUCINE      ? 'C6 H13 N O2'    131.173 
LEU 'L-peptide linking' y LEUCINE         ? 'C6 H13 N O2'    131.173 
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 
THR 'L-peptide linking' y THREONINE       ? 'C4 H9 N O3'     119.119 
TYR 'L-peptide linking' y TYROSINE        ? 'C9 H11 N O3'    181.189 
VAL 'L-peptide linking' y VALINE          ? 'C5 H11 N O2'    117.146 
# 
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 . y 
A 1 22 SER 22 22 22 SER SER A . y 
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 LEU 25 25 25 LEU LEU A . y 
A 1 25 ILE 25 25 25 ILE ILE A . y 
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 
# 
_pdbx_unobs_or_zero_occ_atoms.id               1 
_pdbx_unobs_or_zero_occ_atoms.PDB_model_num    1 
_pdbx_unobs_or_zero_occ_atoms.polymer_flag     Y 
_pdbx_unobs_or_zero_occ_atoms.occupancy_flag   1 
_pdbx_unobs_or_zero_occ_atoms.auth_asym_id     A 
_pdbx_unobs_or_zero_occ_atoms.auth_comp_id     PRO 
_pdbx_unobs_or_zero_occ_atoms.auth_seq_id      22 
_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code     ? 
_pdbx_unobs_or_zero_occ_atoms.auth_atom_id     N 
_pdbx_unobs_or_zero_occ_atoms.label_alt_id     ? 
_pdbx_unobs_or_zero_occ_atoms.label_asym_id    A 
_pdbx_unobs_or_zero_occ_atoms.label_comp_id    PRO 
_pdbx_unobs_or_zero_occ_atoms.label_seq_id     22 
_pdbx_unobs_or_zero_occ_atoms.label_atom_id    N 
# 
loop_
_software.name 
_software.classification 
_software.version 
_software.citation_id 
_software.pdbx_ordinal 
DREAR 'data reduction' . ? 1 
MOLLY refinement       . ? 2 
DREAR 'data scaling'   . ? 3 
# 
_cell.entry_id           1EJG 
_cell.length_a           40.824 
_cell.length_b           18.498 
_cell.length_c           22.371 
_cell.angle_alpha        90.00 
_cell.angle_beta         90.47 
_cell.angle_gamma        90.00 
_cell.Z_PDB              2 
_cell.pdbx_unique_axis   ? 
# 
_symmetry.entry_id                         1EJG 
_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                4 
# 
_exptl.entry_id          1EJG 
_exptl.method            'X-RAY DIFFRACTION' 
_exptl.crystals_number   1 
# 
_exptl_crystal.id                    1 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_Matthews      1.40 
_exptl_crystal.density_percent_sol   30.0 
_exptl_crystal.description           ? 
_exptl_crystal.F_000                 ? 
_exptl_crystal.preparation           ? 
# 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.method          'VAPOR DIFFUSION, SITTING DROP' 
_exptl_crystal_grow.temp            293 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.pH              7 
_exptl_crystal_grow.pdbx_details    
;The protein (40 mg/ml in 80% ethanol) is equilibrated against 60% ethanol. Not buffered., pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 293K
;
_exptl_crystal_grow.pdbx_pH_range   ? 
# 
_diffrn.id                     1 
_diffrn.ambient_temp           100.0 
_diffrn.ambient_temp_details   ? 
_diffrn.crystal_id             1 
# 
_diffrn_detector.diffrn_id              1 
_diffrn_detector.detector               'IMAGE PLATE' 
_diffrn_detector.type                   MARRESEARCH 
_diffrn_detector.pdbx_collection_date   1997-05-31 
_diffrn_detector.details                ? 
# 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.54 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.diffrn_id                   1 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.type                        'EMBL/DESY, HAMBURG BEAMLINE BW7A' 
_diffrn_source.pdbx_synchrotron_site       'EMBL/DESY, HAMBURG' 
_diffrn_source.pdbx_synchrotron_beamline   BW7A 
_diffrn_source.pdbx_wavelength             0.54 
_diffrn_source.pdbx_wavelength_list        ? 
# 
_reflns.entry_id                     1EJG 
_reflns.observed_criterion_sigma_I   3.000 
_reflns.observed_criterion_sigma_F   ? 
_reflns.d_resolution_low             50.000 
_reflns.d_resolution_high            0.540 
_reflns.number_obs                   79868 
_reflns.number_all                   ? 
_reflns.percent_possible_obs         97.6 
_reflns.pdbx_Rmerge_I_obs            0.055 
_reflns.pdbx_Rsym_value              ? 
_reflns.pdbx_netI_over_sigmaI        8.2000 
_reflns.B_iso_Wilson_estimate        2.80 
_reflns.pdbx_redundancy              4.500 
_reflns.R_free_details               ? 
_reflns.limit_h_max                  ? 
_reflns.limit_h_min                  ? 
_reflns.limit_k_max                  ? 
_reflns.limit_k_min                  ? 
_reflns.limit_l_max                  ? 
_reflns.limit_l_min                  ? 
_reflns.observed_criterion_F_max     ? 
_reflns.observed_criterion_F_min     ? 
_reflns.pdbx_chi_squared             ? 
_reflns.pdbx_scaling_rejects         ? 
_reflns.pdbx_ordinal                 1 
_reflns.pdbx_diffrn_id               1 
# 
_reflns_shell.d_res_high             0.54 
_reflns_shell.d_res_low              0.55 
_reflns_shell.percent_possible_all   100.0 
_reflns_shell.Rmerge_I_obs           0.1476 
_reflns_shell.pdbx_Rsym_value        ? 
_reflns_shell.meanI_over_sigI_obs    ? 
_reflns_shell.pdbx_redundancy        3.80 
_reflns_shell.percent_possible_obs   ? 
_reflns_shell.number_unique_all      ? 
_reflns_shell.number_measured_all    ? 
_reflns_shell.number_measured_obs    ? 
_reflns_shell.number_unique_obs      ? 
_reflns_shell.pdbx_chi_squared       ? 
_reflns_shell.pdbx_ordinal           1 
_reflns_shell.pdbx_diffrn_id         1 
# 
_refine.entry_id                                 1EJG 
_refine.ls_number_reflns_obs                     100989 
_refine.ls_number_reflns_all                     ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          0.000 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.ls_d_res_low                             22.37 
_refine.ls_d_res_high                            0.54 
_refine.ls_percent_reflns_obs                    97.6 
_refine.ls_R_factor_obs                          ? 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_R_work                       0.09 
_refine.ls_R_factor_R_free                       0.094 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_percent_reflns_R_free                 5.0 
_refine.ls_number_reflns_R_free                  11220 
_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                                  
'SHELX97 FOLLOWED BY MOLLY (N.K.HANSEN & P.COPPENS ACTA CRYSTALLOGR. A34, 909-921) REFINEMENT OF ELECTRON DENSITY.' 
_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            '1 REFLECTION OUT OF 20' 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.overall_SU_ML                            ? 
_refine.overall_SU_B                             ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.B_iso_min                                ? 
_refine.B_iso_max                                ? 
_refine.pdbx_overall_phase_error                 ? 
_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.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.pdbx_diffrn_id                           1 
_refine.pdbx_TLS_residual_ADP_flag               ? 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        340 
_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               340 
_refine_hist.d_res_high                       0.54 
_refine_hist.d_res_low                        22.37 
# 
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 
o_bond_d                0.023 ? ? ? 'X-RAY DIFFRACTION' ? 
o_bond_d_na             ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_bond_d_prot           ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_angle_d               ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_angle_d_na            ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_angle_d_prot          ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_angle_deg             2.7   ? ? ? 'X-RAY DIFFRACTION' ? 
o_angle_deg_na          ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_angle_deg_prot        ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_dihedral_angle_d      ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_dihedral_angle_d_na   ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_dihedral_angle_d_prot ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_improper_angle_d      ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_improper_angle_d_na   ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_improper_angle_d_prot ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_mcbond_it             ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_mcangle_it            ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_scbond_it             ?     ? ? ? 'X-RAY DIFFRACTION' ? 
o_scangle_it            ?     ? ? ? 'X-RAY DIFFRACTION' ? 
# 
_refine_ls_shell.pdbx_total_number_of_bins_used   ? 
_refine_ls_shell.d_res_high                       0.54 
_refine_ls_shell.d_res_low                        0.57 
_refine_ls_shell.number_reflns_R_work             17547 
_refine_ls_shell.R_factor_R_work                  0.197 
_refine_ls_shell.percent_reflns_obs               ? 
_refine_ls_shell.R_factor_R_free                  0.205 
_refine_ls_shell.R_factor_R_free_error            ? 
_refine_ls_shell.percent_reflns_R_free            5.0 
_refine_ls_shell.number_reflns_R_free             ? 
_refine_ls_shell.redundancy_reflns_obs            ? 
_refine_ls_shell.number_reflns_all                ? 
_refine_ls_shell.number_reflns_obs                ? 
_refine_ls_shell.R_factor_all                     ? 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
# 
_pdbx_xplor_file.serial_no        1 
_pdbx_xplor_file.param_file       'SHELXL97 DICTIONARY' 
_pdbx_xplor_file.topol_file       ? 
_pdbx_xplor_file.pdbx_refine_id   'X-RAY DIFFRACTION' 
# 
_database_PDB_matrix.entry_id          1EJG 
_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 
# 
_struct.entry_id                  1EJG 
_struct.title                     'CRAMBIN AT ULTRA-HIGH RESOLUTION: VALENCE ELECTRON DENSITY.' 
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        1EJG 
_struct_keywords.pdbx_keywords   'PLANT PROTEIN' 
_struct_keywords.text            'VALENCE ELECTRON DENSITY, MULTI-SUBSTATE, MULTIPOLE REFINEMENT, 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_ref.id                         1 
_struct_ref.db_name                    UNP 
_struct_ref.db_code                    CRAM_CRAAB 
_struct_ref.pdbx_db_accession          P01542 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_align_begin           1 
_struct_ref.pdbx_seq_one_letter_code   TTCCPSIVARSNFNVCRLPGTPEALCATYTGCIIIPGATCPGDYAN 
_struct_ref.pdbx_db_isoform            ? 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              1EJG 
_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_
_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 1EJG SER A 22 ? UNP P01542 PRO 22 microheterogeneity 22 1 
1 1EJG ILE A 25 ? UNP P01542 LEU 25 microheterogeneity 25 2 
# 
_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 
# 
_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 1 SER A 6  ? LEU A 18 ? SER A 6  LEU A 18 1 ? 13 
HELX_P HELX_P2 2 PRO A 22 ? GLY A 31 ? PRO A 22 GLY A 31 1 ? 10 
# 
_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 
_struct_conn.pdbx_role 
disulf1 disulf ? ? A CYS 3  SG ? ? ? 1_555 A CYS 40 SG ? ? A CYS 3  A CYS 40 1_555 ? ? ? ? ? ? ? 2.031 ? ? 
disulf2 disulf ? ? A CYS 4  SG ? ? ? 1_555 A CYS 32 SG ? ? A CYS 4  A CYS 32 1_555 ? ? ? ? ? ? ? 2.047 ? ? 
disulf3 disulf ? ? A CYS 16 SG ? ? ? 1_555 A CYS 26 SG ? ? A CYS 16 A CYS 26 1_555 ? ? ? ? ? ? ? 2.036 ? ? 
# 
_struct_conn_type.id          disulf 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
loop_
_pdbx_modification_feature.ordinal 
_pdbx_modification_feature.label_comp_id 
_pdbx_modification_feature.label_asym_id 
_pdbx_modification_feature.label_seq_id 
_pdbx_modification_feature.label_alt_id 
_pdbx_modification_feature.modified_residue_label_comp_id 
_pdbx_modification_feature.modified_residue_label_asym_id 
_pdbx_modification_feature.modified_residue_label_seq_id 
_pdbx_modification_feature.modified_residue_label_alt_id 
_pdbx_modification_feature.auth_comp_id 
_pdbx_modification_feature.auth_asym_id 
_pdbx_modification_feature.auth_seq_id 
_pdbx_modification_feature.PDB_ins_code 
_pdbx_modification_feature.symmetry 
_pdbx_modification_feature.modified_residue_auth_comp_id 
_pdbx_modification_feature.modified_residue_auth_asym_id 
_pdbx_modification_feature.modified_residue_auth_seq_id 
_pdbx_modification_feature.modified_residue_PDB_ins_code 
_pdbx_modification_feature.modified_residue_symmetry 
_pdbx_modification_feature.comp_id_linking_atom 
_pdbx_modification_feature.modified_residue_id_linking_atom 
_pdbx_modification_feature.modified_residue_id 
_pdbx_modification_feature.ref_pcm_id 
_pdbx_modification_feature.ref_comp_id 
_pdbx_modification_feature.type 
_pdbx_modification_feature.category 
1 CYS A 3  ? CYS A 40 ? CYS A 3  ? 1_555 CYS A 40 ? 1_555 SG SG . . . None 'Disulfide bridge' 
2 CYS A 4  ? CYS A 32 ? CYS A 4  ? 1_555 CYS A 32 ? 1_555 SG SG . . . None 'Disulfide bridge' 
3 CYS A 16 ? CYS A 26 ? CYS A 16 ? 1_555 CYS A 26 ? 1_555 SG SG . . . None 'Disulfide bridge' 
# 
_struct_sheet.id               A 
_struct_sheet.type             ? 
_struct_sheet.number_strands   2 
_struct_sheet.details          ? 
# 
_struct_sheet_order.sheet_id     A 
_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.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 
A 1 THR A 2  ? CYS A 3  ? THR A 2  CYS A 3  
A 2 ILE A 33 ? ILE A 34 ? ILE A 33 ILE A 34 
# 
_pdbx_struct_sheet_hbond.sheet_id                A 
_pdbx_struct_sheet_hbond.range_id_1              1 
_pdbx_struct_sheet_hbond.range_id_2              2 
_pdbx_struct_sheet_hbond.range_1_label_atom_id   N 
_pdbx_struct_sheet_hbond.range_1_label_comp_id   CYS 
_pdbx_struct_sheet_hbond.range_1_label_asym_id   A 
_pdbx_struct_sheet_hbond.range_1_label_seq_id    3 
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code    ? 
_pdbx_struct_sheet_hbond.range_1_auth_atom_id    N 
_pdbx_struct_sheet_hbond.range_1_auth_comp_id    CYS 
_pdbx_struct_sheet_hbond.range_1_auth_asym_id    A 
_pdbx_struct_sheet_hbond.range_1_auth_seq_id     3 
_pdbx_struct_sheet_hbond.range_2_label_atom_id   O 
_pdbx_struct_sheet_hbond.range_2_label_comp_id   ILE 
_pdbx_struct_sheet_hbond.range_2_label_asym_id   A 
_pdbx_struct_sheet_hbond.range_2_label_seq_id    33 
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code    ? 
_pdbx_struct_sheet_hbond.range_2_auth_atom_id    O 
_pdbx_struct_sheet_hbond.range_2_auth_comp_id    ILE 
_pdbx_struct_sheet_hbond.range_2_auth_asym_id    A 
_pdbx_struct_sheet_hbond.range_2_auth_seq_id     33 
# 
_pdbx_entry_details.entry_id                   1EJG 
_pdbx_entry_details.compound_details           ? 
_pdbx_entry_details.source_details             ? 
_pdbx_entry_details.nonpolymer_details         ? 
_pdbx_entry_details.sequence_details           ? 
_pdbx_entry_details.has_ligand_of_interest     ? 
_pdbx_entry_details.has_protein_modification   Y 
# 
loop_
_pdbx_validate_close_contact.id 
_pdbx_validate_close_contact.PDB_model_num 
_pdbx_validate_close_contact.auth_atom_id_1 
_pdbx_validate_close_contact.auth_asym_id_1 
_pdbx_validate_close_contact.auth_comp_id_1 
_pdbx_validate_close_contact.auth_seq_id_1 
_pdbx_validate_close_contact.PDB_ins_code_1 
_pdbx_validate_close_contact.label_alt_id_1 
_pdbx_validate_close_contact.auth_atom_id_2 
_pdbx_validate_close_contact.auth_asym_id_2 
_pdbx_validate_close_contact.auth_comp_id_2 
_pdbx_validate_close_contact.auth_seq_id_2 
_pdbx_validate_close_contact.PDB_ins_code_2 
_pdbx_validate_close_contact.label_alt_id_2 
_pdbx_validate_close_contact.dist 
1 1 N A PRO 22 ? ? CA A SER 22 ? B 1.39 
2 1 N A PRO 22 ? ? CA A SER 22 ? C 1.60 
# 
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_value 
_pdbx_validate_rmsd_angle.angle_target_value 
_pdbx_validate_rmsd_angle.angle_deviation 
_pdbx_validate_rmsd_angle.angle_standard_deviation 
_pdbx_validate_rmsd_angle.linker_flag 
1 1 CA A THR 1  ? B CB  A THR 1  ? B OG1 A THR 1  ? B 122.09 109.00 13.09  2.10 N 
2 1 NE A ARG 10 ? B CZ  A ARG 10 ? B NH1 A ARG 10 ? B 126.65 120.30 6.35   0.50 N 
3 1 CA A SER 22 ? C C   A SER 22 ? C O   A SER 22 ? C 134.21 120.10 14.11  2.10 N 
4 1 O  A SER 22 ? C C   A SER 22 ? C N   A GLU 23 ? ? 109.60 122.70 -13.10 1.60 Y 
5 1 CB A TYR 29 ? ? CG  A TYR 29 ? B CD2 A TYR 29 ? B 112.60 121.00 -8.40  0.60 N 
6 1 CB A TYR 29 ? ? CG  A TYR 29 ? B CD1 A TYR 29 ? B 128.88 121.00 7.88   0.60 N 
7 1 CG A TYR 29 ? C CD1 A TYR 29 ? C CE1 A TYR 29 ? C 127.00 121.30 5.70   0.80 N 
8 1 CA A THR 39 ? ? CB  A THR 39 ? A CG2 A THR 39 ? A 102.58 112.40 -9.82  1.40 N 
9 1 CA A ASP 43 ? ? CB  A ASP 43 ? A CG  A ASP 43 ? A 126.89 113.40 13.49  2.20 N 
# 
_pdbx_validate_main_chain_plane.id                       1 
_pdbx_validate_main_chain_plane.PDB_model_num            1 
_pdbx_validate_main_chain_plane.auth_comp_id             SER 
_pdbx_validate_main_chain_plane.auth_asym_id             A 
_pdbx_validate_main_chain_plane.auth_seq_id              22 
_pdbx_validate_main_chain_plane.PDB_ins_code             ? 
_pdbx_validate_main_chain_plane.label_alt_id             B 
_pdbx_validate_main_chain_plane.improper_torsion_angle   -10.62 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_ordinal 
ALA N    N N N 1   
ALA CA   C N S 2   
ALA C    C N N 3   
ALA O    O N N 4   
ALA CB   C N N 5   
ALA OXT  O N N 6   
ALA H    H N N 7   
ALA H2   H N N 8   
ALA HA   H N N 9   
ALA HB1  H N N 10  
ALA HB2  H N N 11  
ALA HB3  H N N 12  
ALA HXT  H N N 13  
ARG N    N N N 14  
ARG CA   C N S 15  
ARG C    C N N 16  
ARG O    O N N 17  
ARG CB   C N N 18  
ARG CG   C N N 19  
ARG CD   C N N 20  
ARG NE   N N N 21  
ARG CZ   C N N 22  
ARG NH1  N N N 23  
ARG NH2  N N N 24  
ARG OXT  O N N 25  
ARG H    H N N 26  
ARG H2   H N N 27  
ARG HA   H N N 28  
ARG HB2  H N N 29  
ARG HB3  H N N 30  
ARG HG2  H N N 31  
ARG HG3  H N N 32  
ARG HD2  H N N 33  
ARG HD3  H N N 34  
ARG HE   H N N 35  
ARG HH11 H N N 36  
ARG HH12 H N N 37  
ARG HH21 H N N 38  
ARG HH22 H N N 39  
ARG HXT  H N N 40  
ASN N    N N N 41  
ASN CA   C N S 42  
ASN C    C N N 43  
ASN O    O N N 44  
ASN CB   C N N 45  
ASN CG   C N N 46  
ASN OD1  O N N 47  
ASN ND2  N N N 48  
ASN OXT  O N N 49  
ASN H    H N N 50  
ASN H2   H N N 51  
ASN HA   H N N 52  
ASN HB2  H N N 53  
ASN HB3  H N N 54  
ASN HD21 H N N 55  
ASN HD22 H N N 56  
ASN HXT  H N N 57  
ASP N    N N N 58  
ASP CA   C N S 59  
ASP C    C N N 60  
ASP O    O N N 61  
ASP CB   C N N 62  
ASP CG   C N N 63  
ASP OD1  O N N 64  
ASP OD2  O N N 65  
ASP OXT  O N N 66  
ASP H    H N N 67  
ASP H2   H N N 68  
ASP HA   H N N 69  
ASP HB2  H N N 70  
ASP HB3  H N N 71  
ASP HD2  H N N 72  
ASP HXT  H N N 73  
CYS N    N N N 74  
CYS CA   C N R 75  
CYS C    C N N 76  
CYS O    O N N 77  
CYS CB   C N N 78  
CYS SG   S N N 79  
CYS OXT  O N N 80  
CYS H    H N N 81  
CYS H2   H N N 82  
CYS HA   H N N 83  
CYS HB2  H N N 84  
CYS HB3  H N N 85  
CYS HG   H N N 86  
CYS HXT  H N N 87  
GLU N    N N N 88  
GLU CA   C N S 89  
GLU C    C N N 90  
GLU O    O N N 91  
GLU CB   C N N 92  
GLU CG   C N N 93  
GLU CD   C N N 94  
GLU OE1  O N N 95  
GLU OE2  O N N 96  
GLU OXT  O N N 97  
GLU H    H N N 98  
GLU H2   H N N 99  
GLU HA   H N N 100 
GLU HB2  H N N 101 
GLU HB3  H N N 102 
GLU HG2  H N N 103 
GLU HG3  H N N 104 
GLU HE2  H N N 105 
GLU HXT  H N N 106 
GLY N    N N N 107 
GLY CA   C N N 108 
GLY C    C N N 109 
GLY O    O N N 110 
GLY OXT  O N N 111 
GLY H    H N N 112 
GLY H2   H N N 113 
GLY HA2  H N N 114 
GLY HA3  H N N 115 
GLY HXT  H N N 116 
ILE N    N N N 117 
ILE CA   C N S 118 
ILE C    C N N 119 
ILE O    O N N 120 
ILE CB   C N S 121 
ILE CG1  C N N 122 
ILE CG2  C N N 123 
ILE CD1  C N N 124 
ILE OXT  O N N 125 
ILE H    H N N 126 
ILE H2   H N N 127 
ILE HA   H N N 128 
ILE HB   H N N 129 
ILE HG12 H N N 130 
ILE HG13 H N N 131 
ILE HG21 H N N 132 
ILE HG22 H N N 133 
ILE HG23 H N N 134 
ILE HD11 H N N 135 
ILE HD12 H N N 136 
ILE HD13 H N N 137 
ILE HXT  H N N 138 
LEU N    N N N 139 
LEU CA   C N S 140 
LEU C    C N N 141 
LEU O    O N N 142 
LEU CB   C N N 143 
LEU CG   C N N 144 
LEU CD1  C N N 145 
LEU CD2  C N N 146 
LEU OXT  O N N 147 
LEU H    H N N 148 
LEU H2   H N N 149 
LEU HA   H N N 150 
LEU HB2  H N N 151 
LEU HB3  H N N 152 
LEU HG   H N N 153 
LEU HD11 H N N 154 
LEU HD12 H N N 155 
LEU HD13 H N N 156 
LEU HD21 H N N 157 
LEU HD22 H N N 158 
LEU HD23 H N N 159 
LEU HXT  H N N 160 
PHE N    N N N 161 
PHE CA   C N S 162 
PHE C    C N N 163 
PHE O    O N N 164 
PHE CB   C N N 165 
PHE CG   C Y N 166 
PHE CD1  C Y N 167 
PHE CD2  C Y N 168 
PHE CE1  C Y N 169 
PHE CE2  C Y N 170 
PHE CZ   C Y N 171 
PHE OXT  O N N 172 
PHE H    H N N 173 
PHE H2   H N N 174 
PHE HA   H N N 175 
PHE HB2  H N N 176 
PHE HB3  H N N 177 
PHE HD1  H N N 178 
PHE HD2  H N N 179 
PHE HE1  H N N 180 
PHE HE2  H N N 181 
PHE HZ   H N N 182 
PHE HXT  H N N 183 
PRO N    N N N 184 
PRO CA   C N S 185 
PRO C    C N N 186 
PRO O    O N N 187 
PRO CB   C N N 188 
PRO CG   C N N 189 
PRO CD   C N N 190 
PRO OXT  O N N 191 
PRO H    H N N 192 
PRO HA   H N N 193 
PRO HB2  H N N 194 
PRO HB3  H N N 195 
PRO HG2  H N N 196 
PRO HG3  H N N 197 
PRO HD2  H N N 198 
PRO HD3  H N N 199 
PRO HXT  H N N 200 
SER N    N N N 201 
SER CA   C N S 202 
SER C    C N N 203 
SER O    O N N 204 
SER CB   C N N 205 
SER OG   O N N 206 
SER OXT  O N N 207 
SER H    H N N 208 
SER H2   H N N 209 
SER HA   H N N 210 
SER HB2  H N N 211 
SER HB3  H N N 212 
SER HG   H N N 213 
SER HXT  H N N 214 
THR N    N N N 215 
THR CA   C N S 216 
THR C    C N N 217 
THR O    O N N 218 
THR CB   C N R 219 
THR OG1  O N N 220 
THR CG2  C N N 221 
THR OXT  O N N 222 
THR H    H N N 223 
THR H2   H N N 224 
THR HA   H N N 225 
THR HB   H N N 226 
THR HG1  H N N 227 
THR HG21 H N N 228 
THR HG22 H N N 229 
THR HG23 H N N 230 
THR HXT  H N N 231 
TYR N    N N N 232 
TYR CA   C N S 233 
TYR C    C N N 234 
TYR O    O N N 235 
TYR CB   C N N 236 
TYR CG   C Y N 237 
TYR CD1  C Y N 238 
TYR CD2  C Y N 239 
TYR CE1  C Y N 240 
TYR CE2  C Y N 241 
TYR CZ   C Y N 242 
TYR OH   O N N 243 
TYR OXT  O N N 244 
TYR H    H N N 245 
TYR H2   H N N 246 
TYR HA   H N N 247 
TYR HB2  H N N 248 
TYR HB3  H N N 249 
TYR HD1  H N N 250 
TYR HD2  H N N 251 
TYR HE1  H N N 252 
TYR HE2  H N N 253 
TYR HH   H N N 254 
TYR HXT  H N N 255 
VAL N    N N N 256 
VAL CA   C N S 257 
VAL C    C N N 258 
VAL O    O N N 259 
VAL CB   C N N 260 
VAL CG1  C N N 261 
VAL CG2  C N N 262 
VAL OXT  O N N 263 
VAL H    H N N 264 
VAL H2   H N N 265 
VAL HA   H N N 266 
VAL HB   H N N 267 
VAL HG11 H N N 268 
VAL HG12 H N N 269 
VAL HG13 H N N 270 
VAL HG21 H N N 271 
VAL HG22 H N N 272 
VAL HG23 H N N 273 
VAL HXT  H N N 274 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
ALA N   CA   sing N N 1   
ALA N   H    sing N N 2   
ALA N   H2   sing N N 3   
ALA CA  C    sing N N 4   
ALA CA  CB   sing N N 5   
ALA CA  HA   sing N N 6   
ALA C   O    doub N N 7   
ALA C   OXT  sing N N 8   
ALA CB  HB1  sing N N 9   
ALA CB  HB2  sing N N 10  
ALA CB  HB3  sing N N 11  
ALA OXT HXT  sing N N 12  
ARG N   CA   sing N N 13  
ARG N   H    sing N N 14  
ARG N   H2   sing N N 15  
ARG CA  C    sing N N 16  
ARG CA  CB   sing N N 17  
ARG CA  HA   sing N N 18  
ARG C   O    doub N N 19  
ARG C   OXT  sing N N 20  
ARG CB  CG   sing N N 21  
ARG CB  HB2  sing N N 22  
ARG CB  HB3  sing N N 23  
ARG CG  CD   sing N N 24  
ARG CG  HG2  sing N N 25  
ARG CG  HG3  sing N N 26  
ARG CD  NE   sing N N 27  
ARG CD  HD2  sing N N 28  
ARG CD  HD3  sing N N 29  
ARG NE  CZ   sing N N 30  
ARG NE  HE   sing N N 31  
ARG CZ  NH1  sing N N 32  
ARG CZ  NH2  doub N N 33  
ARG NH1 HH11 sing N N 34  
ARG NH1 HH12 sing N N 35  
ARG NH2 HH21 sing N N 36  
ARG NH2 HH22 sing N N 37  
ARG OXT HXT  sing N N 38  
ASN N   CA   sing N N 39  
ASN N   H    sing N N 40  
ASN N   H2   sing N N 41  
ASN CA  C    sing N N 42  
ASN CA  CB   sing N N 43  
ASN CA  HA   sing N N 44  
ASN C   O    doub N N 45  
ASN C   OXT  sing N N 46  
ASN CB  CG   sing N N 47  
ASN CB  HB2  sing N N 48  
ASN CB  HB3  sing N N 49  
ASN CG  OD1  doub N N 50  
ASN CG  ND2  sing N N 51  
ASN ND2 HD21 sing N N 52  
ASN ND2 HD22 sing N N 53  
ASN OXT HXT  sing N N 54  
ASP N   CA   sing N N 55  
ASP N   H    sing N N 56  
ASP N   H2   sing N N 57  
ASP CA  C    sing N N 58  
ASP CA  CB   sing N N 59  
ASP CA  HA   sing N N 60  
ASP C   O    doub N N 61  
ASP C   OXT  sing N N 62  
ASP CB  CG   sing N N 63  
ASP CB  HB2  sing N N 64  
ASP CB  HB3  sing N N 65  
ASP CG  OD1  doub N N 66  
ASP CG  OD2  sing N N 67  
ASP OD2 HD2  sing N N 68  
ASP OXT HXT  sing N N 69  
CYS N   CA   sing N N 70  
CYS N   H    sing N N 71  
CYS N   H2   sing N N 72  
CYS CA  C    sing N N 73  
CYS CA  CB   sing N N 74  
CYS CA  HA   sing N N 75  
CYS C   O    doub N N 76  
CYS C   OXT  sing N N 77  
CYS CB  SG   sing N N 78  
CYS CB  HB2  sing N N 79  
CYS CB  HB3  sing N N 80  
CYS SG  HG   sing N N 81  
CYS OXT HXT  sing N N 82  
GLU N   CA   sing N N 83  
GLU N   H    sing N N 84  
GLU N   H2   sing N N 85  
GLU CA  C    sing N N 86  
GLU CA  CB   sing N N 87  
GLU CA  HA   sing N N 88  
GLU C   O    doub N N 89  
GLU C   OXT  sing N N 90  
GLU CB  CG   sing N N 91  
GLU CB  HB2  sing N N 92  
GLU CB  HB3  sing N N 93  
GLU CG  CD   sing N N 94  
GLU CG  HG2  sing N N 95  
GLU CG  HG3  sing N N 96  
GLU CD  OE1  doub N N 97  
GLU CD  OE2  sing N N 98  
GLU OE2 HE2  sing N N 99  
GLU OXT HXT  sing N N 100 
GLY N   CA   sing N N 101 
GLY N   H    sing N N 102 
GLY N   H2   sing N N 103 
GLY CA  C    sing N N 104 
GLY CA  HA2  sing N N 105 
GLY CA  HA3  sing N N 106 
GLY C   O    doub N N 107 
GLY C   OXT  sing N N 108 
GLY OXT HXT  sing N N 109 
ILE N   CA   sing N N 110 
ILE N   H    sing N N 111 
ILE N   H2   sing N N 112 
ILE CA  C    sing N N 113 
ILE CA  CB   sing N N 114 
ILE CA  HA   sing N N 115 
ILE C   O    doub N N 116 
ILE C   OXT  sing N N 117 
ILE CB  CG1  sing N N 118 
ILE CB  CG2  sing N N 119 
ILE CB  HB   sing N N 120 
ILE CG1 CD1  sing N N 121 
ILE CG1 HG12 sing N N 122 
ILE CG1 HG13 sing N N 123 
ILE CG2 HG21 sing N N 124 
ILE CG2 HG22 sing N N 125 
ILE CG2 HG23 sing N N 126 
ILE CD1 HD11 sing N N 127 
ILE CD1 HD12 sing N N 128 
ILE CD1 HD13 sing N N 129 
ILE OXT HXT  sing N N 130 
LEU N   CA   sing N N 131 
LEU N   H    sing N N 132 
LEU N   H2   sing N N 133 
LEU CA  C    sing N N 134 
LEU CA  CB   sing N N 135 
LEU CA  HA   sing N N 136 
LEU C   O    doub N N 137 
LEU C   OXT  sing N N 138 
LEU CB  CG   sing N N 139 
LEU CB  HB2  sing N N 140 
LEU CB  HB3  sing N N 141 
LEU CG  CD1  sing N N 142 
LEU CG  CD2  sing N N 143 
LEU CG  HG   sing N N 144 
LEU CD1 HD11 sing N N 145 
LEU CD1 HD12 sing N N 146 
LEU CD1 HD13 sing N N 147 
LEU CD2 HD21 sing N N 148 
LEU CD2 HD22 sing N N 149 
LEU CD2 HD23 sing N N 150 
LEU OXT HXT  sing N N 151 
PHE N   CA   sing N N 152 
PHE N   H    sing N N 153 
PHE N   H2   sing N N 154 
PHE CA  C    sing N N 155 
PHE CA  CB   sing N N 156 
PHE CA  HA   sing N N 157 
PHE C   O    doub N N 158 
PHE C   OXT  sing N N 159 
PHE CB  CG   sing N N 160 
PHE CB  HB2  sing N N 161 
PHE CB  HB3  sing N N 162 
PHE CG  CD1  doub Y N 163 
PHE CG  CD2  sing Y N 164 
PHE CD1 CE1  sing Y N 165 
PHE CD1 HD1  sing N N 166 
PHE CD2 CE2  doub Y N 167 
PHE CD2 HD2  sing N N 168 
PHE CE1 CZ   doub Y N 169 
PHE CE1 HE1  sing N N 170 
PHE CE2 CZ   sing Y N 171 
PHE CE2 HE2  sing N N 172 
PHE CZ  HZ   sing N N 173 
PHE OXT HXT  sing N N 174 
PRO N   CA   sing N N 175 
PRO N   CD   sing N N 176 
PRO N   H    sing N N 177 
PRO CA  C    sing N N 178 
PRO CA  CB   sing N N 179 
PRO CA  HA   sing N N 180 
PRO C   O    doub N N 181 
PRO C   OXT  sing N N 182 
PRO CB  CG   sing N N 183 
PRO CB  HB2  sing N N 184 
PRO CB  HB3  sing N N 185 
PRO CG  CD   sing N N 186 
PRO CG  HG2  sing N N 187 
PRO CG  HG3  sing N N 188 
PRO CD  HD2  sing N N 189 
PRO CD  HD3  sing N N 190 
PRO OXT HXT  sing N N 191 
SER N   CA   sing N N 192 
SER N   H    sing N N 193 
SER N   H2   sing N N 194 
SER CA  C    sing N N 195 
SER CA  CB   sing N N 196 
SER CA  HA   sing N N 197 
SER C   O    doub N N 198 
SER C   OXT  sing N N 199 
SER CB  OG   sing N N 200 
SER CB  HB2  sing N N 201 
SER CB  HB3  sing N N 202 
SER OG  HG   sing N N 203 
SER OXT HXT  sing N N 204 
THR N   CA   sing N N 205 
THR N   H    sing N N 206 
THR N   H2   sing N N 207 
THR CA  C    sing N N 208 
THR CA  CB   sing N N 209 
THR CA  HA   sing N N 210 
THR C   O    doub N N 211 
THR C   OXT  sing N N 212 
THR CB  OG1  sing N N 213 
THR CB  CG2  sing N N 214 
THR CB  HB   sing N N 215 
THR OG1 HG1  sing N N 216 
THR CG2 HG21 sing N N 217 
THR CG2 HG22 sing N N 218 
THR CG2 HG23 sing N N 219 
THR OXT HXT  sing N N 220 
TYR N   CA   sing N N 221 
TYR N   H    sing N N 222 
TYR N   H2   sing N N 223 
TYR CA  C    sing N N 224 
TYR CA  CB   sing N N 225 
TYR CA  HA   sing N N 226 
TYR C   O    doub N N 227 
TYR C   OXT  sing N N 228 
TYR CB  CG   sing N N 229 
TYR CB  HB2  sing N N 230 
TYR CB  HB3  sing N N 231 
TYR CG  CD1  doub Y N 232 
TYR CG  CD2  sing Y N 233 
TYR CD1 CE1  sing Y N 234 
TYR CD1 HD1  sing N N 235 
TYR CD2 CE2  doub Y N 236 
TYR CD2 HD2  sing N N 237 
TYR CE1 CZ   doub Y N 238 
TYR CE1 HE1  sing N N 239 
TYR CE2 CZ   sing Y N 240 
TYR CE2 HE2  sing N N 241 
TYR CZ  OH   sing N N 242 
TYR OH  HH   sing N N 243 
TYR OXT HXT  sing N N 244 
VAL N   CA   sing N N 245 
VAL N   H    sing N N 246 
VAL N   H2   sing N N 247 
VAL CA  C    sing N N 248 
VAL CA  CB   sing N N 249 
VAL CA  HA   sing N N 250 
VAL C   O    doub N N 251 
VAL C   OXT  sing N N 252 
VAL CB  CG1  sing N N 253 
VAL CB  CG2  sing N N 254 
VAL CB  HB   sing N N 255 
VAL CG1 HG11 sing N N 256 
VAL CG1 HG12 sing N N 257 
VAL CG1 HG13 sing N N 258 
VAL CG2 HG21 sing N N 259 
VAL CG2 HG22 sing N N 260 
VAL CG2 HG23 sing N N 261 
VAL OXT HXT  sing N N 262 
# 
_atom_sites.entry_id                    1EJG 
_atom_sites.fract_transf_matrix[1][1]   0.024495 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_atom_sites.fract_transf_matrix[1][3]   0.000201 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.054060 
_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]   0.044702 
_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 
H 
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    A THR A 1 1  ? 16.885 14.078 3.427  0.82 4.48  ? 1  THR A N    1 
ATOM 2   N N    B THR A 1 1  ? 17.553 14.234 4.214  0.18 5.51  ? 1  THR A N    1 
ATOM 3   C CA   A THR A 1 1  ? 16.938 12.834 4.234  0.82 3.12  ? 1  THR A CA   1 
ATOM 4   C CA   B THR A 1 1  ? 16.985 12.901 4.228  0.18 16.71 ? 1  THR A CA   1 
ATOM 5   C C    . THR A 1 1  ? 15.642 12.760 4.985  1.00 3.28  ? 1  THR A C    1 
ATOM 6   O O    . THR A 1 1  ? 15.150 13.818 5.439  1.00 5.91  ? 1  THR A O    1 
ATOM 7   C CB   A THR A 1 1  ? 18.103 12.875 5.202  0.82 4.05  ? 1  THR A CB   1 
ATOM 8   C CB   B THR A 1 1  ? 17.983 11.950 4.917  0.18 8.95  ? 1  THR A CB   1 
ATOM 9   O OG1  A THR A 1 1  ? 19.256 13.004 4.401  0.82 5.75  ? 1  THR A OG1  1 
ATOM 10  O OG1  B THR A 1 1  ? 17.792 10.543 4.939  0.18 9.94  ? 1  THR A OG1  1 
ATOM 11  C CG2  A THR A 1 1  ? 18.173 11.582 6.055  0.82 5.30  ? 1  THR A CG2  1 
ATOM 12  C CG2  B THR A 1 1  ? 18.117 12.174 6.499  0.18 6.78  ? 1  THR A CG2  1 
ATOM 13  H H1   A THR A 1 1  ? 17.705 14.139 2.840  0.82 6.68  ? 1  THR A H1   1 
ATOM 14  H H1   B THR A 1 1  ? 18.510 14.188 3.898  0.18 7.89  ? 1  THR A H1   1 
ATOM 15  H H2   A THR A 1 1  ? 16.879 14.894 4.049  0.82 6.68  ? 1  THR A H2   1 
ATOM 16  H H2   B THR A 1 1  ? 17.525 14.622 5.144  0.18 7.89  ? 1  THR A H2   1 
ATOM 17  H H3   A THR A 1 1  ? 16.057 14.105 2.859  0.82 6.68  ? 1  THR A H3   1 
ATOM 18  H H3   B THR A 1 1  ? 17.021 14.820 3.588  0.18 7.89  ? 1  THR A H3   1 
ATOM 19  H HA   A THR A 1 1  ? 17.013 11.969 3.577  0.82 3.83  ? 1  THR A HA   1 
ATOM 20  H HA   B THR A 1 1  ? 16.841 12.569 3.191  0.18 6.31  ? 1  THR A HA   1 
ATOM 21  H HB   A THR A 1 1  ? 17.995 13.758 5.848  0.82 4.83  ? 1  THR A HB   1 
ATOM 22  H HB   B THR A 1 1  ? 18.972 12.139 4.475  0.18 6.31  ? 1  THR A HB   1 
ATOM 23  H HG1  A THR A 1 1  ? 19.852 13.644 4.803  0.82 8.74  ? 1  THR A HG1  1 
ATOM 24  H HG1  B THR A 1 1  ? 17.772 10.206 4.033  0.18 7.89  ? 1  THR A HG1  1 
ATOM 25  H HG21 A THR A 1 1  ? 19.024 11.659 6.737  0.82 7.89  ? 1  THR A HG21 1 
ATOM 26  H HG21 B THR A 1 1  ? 17.805 11.261 7.025  0.18 7.89  ? 1  THR A HG21 1 
ATOM 27  H HG22 A THR A 1 1  ? 18.290 10.718 5.396  0.82 7.89  ? 1  THR A HG22 1 
ATOM 28  H HG22 B THR A 1 1  ? 17.475 13.012 6.806  0.18 7.89  ? 1  THR A HG22 1 
ATOM 29  H HG23 A THR A 1 1  ? 17.241 11.481 6.636  0.82 7.89  ? 1  THR A HG23 1 
ATOM 30  H HG23 B THR A 1 1  ? 19.162 12.403 6.749  0.18 7.89  ? 1  THR A HG23 1 
ATOM 31  N N    . THR A 1 2  ? 15.069 11.586 5.134  1.00 2.84  ? 2  THR A N    1 
ATOM 32  C CA   A THR A 1 2  ? 13.856 11.498 5.932  0.67 2.54  ? 2  THR A CA   1 
ATOM 33  C CA   B THR A 1 2  ? 13.843 11.266 5.843  0.33 2.68  ? 2  THR A CA   1 
ATOM 34  C C    . THR A 1 2  ? 14.172 10.757 7.221  1.00 2.52  ? 2  THR A C    1 
ATOM 35  O O    . THR A 1 2  ? 15.006 9.857  7.315  1.00 3.12  ? 2  THR A O    1 
ATOM 36  C CB   A THR A 1 2  ? 12.785 10.742 5.129  0.67 4.28  ? 2  THR A CB   1 
ATOM 37  C CB   B THR A 1 2  ? 13.014 10.211 5.070  0.33 6.00  ? 2  THR A CB   1 
ATOM 38  O OG1  A THR A 1 2  ? 13.312 9.437  4.770  0.67 5.18  ? 2  THR A OG1  1 
ATOM 39  O OG1  B THR A 1 2  ? 12.661 10.876 3.761  0.33 7.04  ? 2  THR A OG1  1 
ATOM 40  C CG2  A THR A 1 2  ? 12.315 11.612 3.973  0.67 5.81  ? 2  THR A CG2  1 
ATOM 41  C CG2  B THR A 1 2  ? 11.751 9.803  5.800  0.33 11.66 ? 2  THR A CG2  1 
ATOM 42  H H    . THR A 1 2  ? 15.465 10.769 4.694  1.00 3.42  ? 2  THR A H    1 
ATOM 43  H HA   A THR A 1 2  ? 13.508 12.532 6.154  0.67 3.05  ? 2  THR A HA   1 
ATOM 44  H HA   B THR A 1 2  ? 13.237 12.147 5.938  0.33 3.42  ? 2  THR A HA   1 
ATOM 45  H HB   A THR A 1 2  ? 11.925 10.594 5.819  0.67 5.10  ? 2  THR A HB   1 
ATOM 46  H HB   B THR A 1 2  ? 13.558 9.302  4.866  0.33 7.43  ? 2  THR A HB   1 
ATOM 47  H HG1  A THR A 1 2  ? 14.200 9.345  5.125  0.67 7.86  ? 2  THR A HG1  1 
ATOM 48  H HG1  B THR A 1 2  ? 13.454 11.073 3.278  0.33 11.01 ? 2  THR A HG1  1 
ATOM 49  H HG21 A THR A 1 2  ? 11.570 11.067 3.373  0.67 8.54  ? 2  THR A HG21 1 
ATOM 50  H HG21 B THR A 1 2  ? 11.118 9.118  5.255  0.33 16.13 ? 2  THR A HG21 1 
ATOM 51  H HG22 A THR A 1 2  ? 13.159 11.901 3.347  0.67 8.54  ? 2  THR A HG22 1 
ATOM 52  H HG22 B THR A 1 2  ? 11.082 10.771 5.953  0.33 16.13 ? 2  THR A HG22 1 
ATOM 53  H HG23 A THR A 1 2  ? 11.828 12.539 4.368  0.67 8.54  ? 2  THR A HG23 1 
ATOM 54  H HG23 B THR A 1 2  ? 11.949 9.454  6.810  0.33 16.13 ? 2  THR A HG23 1 
ATOM 55  N N    . CYS A 1 3  ? 13.438 11.192 8.264  1.00 2.26  ? 3  CYS A N    1 
ATOM 56  C CA   . CYS A 1 3  ? 13.607 10.675 9.600  1.00 2.06  ? 3  CYS A CA   1 
ATOM 57  C C    . CYS A 1 3  ? 12.210 10.413 10.164 1.00 1.94  ? 3  CYS A C    1 
ATOM 58  O O    . CYS A 1 3  ? 11.324 11.246 9.996  1.00 2.78  ? 3  CYS A O    1 
ATOM 59  C CB   . CYS A 1 3  ? 14.300 11.703 10.523 1.00 2.35  ? 3  CYS A CB   1 
ATOM 60  S SG   . CYS A 1 3  ? 15.846 12.374 9.880  1.00 3.32  ? 3  CYS A SG   1 
ATOM 61  H H    . CYS A 1 3  ? 12.743 11.906 8.104  1.00 2.71  ? 3  CYS A H    1 
ATOM 62  H HA   . CYS A 1 3  ? 14.185 9.741  9.573  1.00 2.47  ? 3  CYS A HA   1 
ATOM 63  H HB2  . CYS A 1 3  ? 13.605 12.535 10.703 1.00 2.81  ? 3  CYS A HB2  1 
ATOM 64  H HB3  . CYS A 1 3  ? 14.502 11.224 11.491 1.00 2.81  ? 3  CYS A HB3  1 
ATOM 65  N N    . CYS A 1 4  ? 12.015 9.277  10.850 1.00 1.74  ? 4  CYS A N    1 
ATOM 66  C CA   . CYS A 1 4  ? 10.681 8.944  11.326 1.00 1.60  ? 4  CYS A CA   1 
ATOM 67  C C    . CYS A 1 4  ? 10.683 8.745  12.838 1.00 1.63  ? 4  CYS A C    1 
ATOM 68  O O    . CYS A 1 4  ? 11.651 8.272  13.418 1.00 2.08  ? 4  CYS A O    1 
ATOM 69  C CB   . CYS A 1 4  ? 10.155 7.684  10.617 1.00 1.78  ? 4  CYS A CB   1 
ATOM 70  S SG   . CYS A 1 4  ? 9.833  7.934  8.843  1.00 2.03  ? 4  CYS A SG   1 
ATOM 71  H H    . CYS A 1 4  ? 12.789 8.657  11.035 1.00 2.08  ? 4  CYS A H    1 
ATOM 72  H HA   . CYS A 1 4  ? 10.009 9.781  11.088 1.00 1.93  ? 4  CYS A HA   1 
ATOM 73  H HB2  . CYS A 1 4  ? 10.891 6.876  10.734 1.00 2.14  ? 4  CYS A HB2  1 
ATOM 74  H HB3  . CYS A 1 4  ? 9.225  7.362  11.105 1.00 2.14  ? 4  CYS A HB3  1 
ATOM 75  N N    . PRO A 1 5  ? 9.546  9.093  13.475 1.00 1.64  ? 5  PRO A N    1 
ATOM 76  C CA   . PRO A 1 5  ? 9.500  9.079  14.937 1.00 1.85  ? 5  PRO A CA   1 
ATOM 77  C C    . PRO A 1 5  ? 9.373  7.688  15.546 1.00 2.01  ? 5  PRO A C    1 
ATOM 78  O O    . PRO A 1 5  ? 9.640  7.542  16.748 1.00 3.15  ? 5  PRO A O    1 
ATOM 79  C CB   . PRO A 1 5  ? 8.267  9.939  15.267 1.00 2.28  ? 5  PRO A CB   1 
ATOM 80  C CG   . PRO A 1 5  ? 7.364  9.742  14.044 1.00 2.26  ? 5  PRO A CG   1 
ATOM 81  C CD   . PRO A 1 5  ? 8.360  9.748  12.898 1.00 1.83  ? 5  PRO A CD   1 
ATOM 82  H HA   . PRO A 1 5  ? 10.401 9.568  15.334 1.00 2.21  ? 5  PRO A HA   1 
ATOM 83  H HB2  . PRO A 1 5  ? 7.773  9.587  16.184 1.00 2.72  ? 5  PRO A HB2  1 
ATOM 84  H HB3  . PRO A 1 5  ? 8.542  10.995 15.390 1.00 2.72  ? 5  PRO A HB3  1 
ATOM 85  H HG2  . PRO A 1 5  ? 6.823  8.787  14.098 1.00 2.70  ? 5  PRO A HG2  1 
ATOM 86  H HG3  . PRO A 1 5  ? 6.640  10.563 13.947 1.00 2.70  ? 5  PRO A HG3  1 
ATOM 87  H HD2  . PRO A 1 5  ? 7.976  9.183  12.037 1.00 2.19  ? 5  PRO A HD2  1 
ATOM 88  H HD3  . PRO A 1 5  ? 8.590  10.774 12.580 1.00 2.19  ? 5  PRO A HD3  1 
ATOM 89  N N    . SER A 1 6  ? 8.926  6.705  14.756 1.00 1.84  ? 6  SER A N    1 
ATOM 90  C CA   . SER A 1 6  ? 8.755  5.347  15.231 1.00 1.70  ? 6  SER A CA   1 
ATOM 91  C C    . SER A 1 6  ? 8.832  4.429  14.008 1.00 1.84  ? 6  SER A C    1 
ATOM 92  O O    . SER A 1 6  ? 8.757  4.867  12.860 1.00 2.14  ? 6  SER A O    1 
ATOM 93  C CB   . SER A 1 6  ? 7.409  5.161  15.930 1.00 1.78  ? 6  SER A CB   1 
ATOM 94  O OG   . SER A 1 6  ? 6.371  5.265  14.953 1.00 2.15  ? 6  SER A OG   1 
ATOM 95  H H    . SER A 1 6  ? 8.700  6.916  13.796 1.00 2.20  ? 6  SER A H    1 
ATOM 96  H HA   . SER A 1 6  ? 9.567  5.098  15.928 1.00 2.03  ? 6  SER A HA   1 
ATOM 97  H HB2  . SER A 1 6  ? 7.371  4.176  16.415 1.00 2.13  ? 6  SER A HB2  1 
ATOM 98  H HB3  . SER A 1 6  ? 7.277  5.932  16.702 1.00 2.13  ? 6  SER A HB3  1 
ATOM 99  H HG   . SER A 1 6  ? 5.560  4.870  15.300 1.00 3.21  ? 6  SER A HG   1 
ATOM 100 N N    . ILE A 1 7  ? 8.936  3.129  14.302 1.00 2.20  ? 7  ILE A N    1 
ATOM 101 C CA   A ILE A 1 7  ? 8.829  2.039  13.300 0.55 2.58  ? 7  ILE A CA   1 
ATOM 102 C CA   B ILE A 1 7  ? 9.104  2.209  13.197 0.45 2.14  ? 7  ILE A CA   1 
ATOM 103 C C    A ILE A 1 7  ? 7.559  2.141  12.460 0.55 2.53  ? 7  ILE A C    1 
ATOM 104 C C    B ILE A 1 7  ? 7.839  2.105  12.369 0.45 2.15  ? 7  ILE A C    1 
ATOM 105 O O    A ILE A 1 7  ? 7.573  2.124  11.205 0.55 2.78  ? 7  ILE A O    1 
ATOM 106 O O    B ILE A 1 7  ? 7.990  2.102  11.154 0.45 2.53  ? 7  ILE A O    1 
ATOM 107 C CB   A ILE A 1 7  ? 8.928  0.644  13.932 0.55 3.24  ? 7  ILE A CB   1 
ATOM 108 C CB   B ILE A 1 7  ? 9.491  0.865  13.815 0.45 2.71  ? 7  ILE A CB   1 
ATOM 109 C CG1  A ILE A 1 7  ? 10.309 0.385  14.573 0.55 5.58  ? 7  ILE A CG1  1 
ATOM 110 C CG1  B ILE A 1 7  ? 10.981 0.969  14.362 0.45 3.52  ? 7  ILE A CG1  1 
ATOM 111 C CG2  A ILE A 1 7  ? 8.510  -0.464 12.908 0.55 4.24  ? 7  ILE A CG2  1 
ATOM 112 C CG2  B ILE A 1 7  ? 9.389  -0.211 12.797 0.45 4.65  ? 7  ILE A CG2  1 
ATOM 113 C CD1  A ILE A 1 7  ? 11.430 0.295  13.473 0.55 7.60  ? 7  ILE A CD1  1 
ATOM 114 C CD1  B ILE A 1 7  ? 11.345 -0.312 15.110 0.45 4.98  ? 7  ILE A CD1  1 
ATOM 115 H H    . ILE A 1 7  ? 9.078  2.878  15.269 1.00 2.65  ? 7  ILE A H    1 
ATOM 116 H HA   A ILE A 1 7  ? 9.714  2.123  12.623 0.55 3.11  ? 7  ILE A HA   1 
ATOM 117 H HA   B ILE A 1 7  ? 9.909  2.595  12.552 0.45 2.54  ? 7  ILE A HA   1 
ATOM 118 H HB   A ILE A 1 7  ? 8.200  0.598  14.759 0.55 3.92  ? 7  ILE A HB   1 
ATOM 119 H HB   B ILE A 1 7  ? 8.815  0.671  14.655 0.45 3.28  ? 7  ILE A HB   1 
ATOM 120 H HG12 A ILE A 1 7  ? 10.550 1.170  15.240 0.55 6.88  ? 7  ILE A HG12 1 
ATOM 121 H HG12 B ILE A 1 7  ? 11.630 1.137  13.512 0.45 4.23  ? 7  ILE A HG12 1 
ATOM 122 H HG13 A ILE A 1 7  ? 10.274 -0.579 15.106 0.55 6.88  ? 7  ILE A HG13 1 
ATOM 123 H HG13 B ILE A 1 7  ? 11.028 1.816  15.040 0.45 4.23  ? 7  ILE A HG13 1 
ATOM 124 H HG21 A ILE A 1 7  ? 7.863  0.004  12.146 0.55 6.50  ? 7  ILE A HG21 1 
ATOM 125 H HG21 B ILE A 1 7  ? 9.566  -1.189 13.311 0.45 7.18  ? 7  ILE A HG21 1 
ATOM 126 H HG22 A ILE A 1 7  ? 7.955  -1.251 13.426 0.55 6.50  ? 7  ILE A HG22 1 
ATOM 127 H HG22 B ILE A 1 7  ? 10.130 -0.079 12.019 0.45 7.18  ? 7  ILE A HG22 1 
ATOM 128 H HG23 A ILE A 1 7  ? 9.402  -0.873 12.434 0.55 6.50  ? 7  ILE A HG23 1 
ATOM 129 H HG23 B ILE A 1 7  ? 8.377  -0.228 12.371 0.45 7.18  ? 7  ILE A HG23 1 
ATOM 130 H HD11 A ILE A 1 7  ? 12.389 0.055  13.960 0.55 11.57 ? 7  ILE A HD11 1 
ATOM 131 H HD11 B ILE A 1 7  ? 12.440 -0.265 15.300 0.45 7.62  ? 7  ILE A HD11 1 
ATOM 132 H HD12 A ILE A 1 7  ? 11.499 1.217  12.922 0.55 11.57 ? 7  ILE A HD12 1 
ATOM 133 H HD12 B ILE A 1 7  ? 11.152 -1.180 14.450 0.45 7.62  ? 7  ILE A HD12 1 
ATOM 134 H HD13 A ILE A 1 7  ? 11.196 -0.544 12.761 0.55 11.57 ? 7  ILE A HD13 1 
ATOM 135 H HD13 B ILE A 1 7  ? 10.803 -0.391 16.024 0.45 7.62  ? 7  ILE A HD13 1 
ATOM 136 N N    A VAL A 1 8  ? 6.382  2.222  13.070 0.55 1.92  ? 8  VAL A N    1 
ATOM 137 N N    B VAL A 1 8  ? 6.695  2.072  13.037 0.45 1.88  ? 8  VAL A N    1 
ATOM 138 C CA   A VAL A 1 8  ? 5.099  2.259  12.380 0.55 2.32  ? 8  VAL A CA   1 
ATOM 139 C CA   B VAL A 1 8  ? 5.471  2.048  12.164 0.45 1.94  ? 8  VAL A CA   1 
ATOM 140 C C    . VAL A 1 8  ? 5.208  3.386  11.373 1.00 2.63  ? 8  VAL A C    1 
ATOM 141 O O    . VAL A 1 8  ? 4.712  3.302  10.238 1.00 2.67  ? 8  VAL A O    1 
ATOM 142 C CB   A VAL A 1 8  ? 3.944  2.394  13.375 0.55 3.36  ? 8  VAL A CB   1 
ATOM 143 C CB   B VAL A 1 8  ? 4.263  1.630  13.035 0.45 3.05  ? 8  VAL A CB   1 
ATOM 144 C CG1  A VAL A 1 8  ? 2.629  2.981  12.701 0.55 4.22  ? 8  VAL A CG1  1 
ATOM 145 C CG1  B VAL A 1 8  ? 3.580  2.930  13.664 0.45 3.89  ? 8  VAL A CG1  1 
ATOM 146 C CG2  A VAL A 1 8  ? 3.635  1.036  13.955 0.55 4.82  ? 8  VAL A CG2  1 
ATOM 147 C CG2  B VAL A 1 8  ? 3.136  1.077  12.028 0.45 4.17  ? 8  VAL A CG2  1 
ATOM 148 H H    A VAL A 1 8  ? 6.374  2.231  14.084 0.55 2.27  ? 8  VAL A H    1 
ATOM 149 H H    B VAL A 1 8  ? 6.648  2.059  14.045 0.45 5.91  ? 8  VAL A H    1 
ATOM 150 H HA   A VAL A 1 8  ? 4.948  1.364  11.845 0.55 2.65  ? 8  VAL A HA   1 
ATOM 151 H HA   B VAL A 1 8  ? 5.622  1.256  11.418 0.45 5.91  ? 8  VAL A HA   1 
ATOM 152 H HB   A VAL A 1 8  ? 4.204  3.077  14.197 0.55 4.16  ? 8  VAL A HB   1 
ATOM 153 H HB   B VAL A 1 8  ? 4.536  0.891  13.800 0.45 5.91  ? 8  VAL A HB   1 
ATOM 154 H HG11 A VAL A 1 8  ? 2.862  3.979  12.286 0.55 6.22  ? 8  VAL A HG11 1 
ATOM 155 H HG11 B VAL A 1 8  ? 2.659  2.642  14.189 0.45 7.38  ? 8  VAL A HG11 1 
ATOM 156 H HG12 A VAL A 1 8  ? 1.845  3.103  13.478 0.55 6.22  ? 8  VAL A HG12 1 
ATOM 157 H HG12 B VAL A 1 8  ? 3.337  3.640  12.861 0.45 7.38  ? 8  VAL A HG12 1 
ATOM 158 H HG13 A VAL A 1 8  ? 2.286  2.318  11.926 0.55 6.22  ? 8  VAL A HG13 1 
ATOM 159 H HG13 B VAL A 1 8  ? 4.275  3.401  14.373 0.45 7.38  ? 8  VAL A HG13 1 
ATOM 160 H HG21 A VAL A 1 8  ? 4.536  0.671  14.467 0.55 7.38  ? 8  VAL A HG21 1 
ATOM 161 H HG21 B VAL A 1 8  ? 2.262  0.744  12.605 0.45 7.38  ? 8  VAL A HG21 1 
ATOM 162 H HG22 A VAL A 1 8  ? 3.367  0.343  13.145 0.55 7.38  ? 8  VAL A HG22 1 
ATOM 163 H HG22 B VAL A 1 8  ? 3.540  0.231  11.455 0.45 7.38  ? 8  VAL A HG22 1 
ATOM 164 H HG23 A VAL A 1 8  ? 2.805  1.098  14.673 0.55 7.38  ? 8  VAL A HG23 1 
ATOM 165 H HG23 B VAL A 1 8  ? 2.836  1.878  11.338 0.45 7.38  ? 8  VAL A HG23 1 
ATOM 166 N N    . ALA A 1 9  ? 5.668  4.556  11.848 1.00 2.19  ? 9  ALA A N    1 
ATOM 167 C CA   . ALA A 1 9  ? 5.637  5.732  10.997 1.00 1.92  ? 9  ALA A CA   1 
ATOM 168 C C    . ALA A 1 9  ? 6.496  5.510  9.742  1.00 1.64  ? 9  ALA A C    1 
ATOM 169 O O    . ALA A 1 9  ? 6.087  5.887  8.640  1.00 1.98  ? 9  ALA A O    1 
ATOM 170 C CB   . ALA A 1 9  ? 6.088  6.968  11.772 1.00 2.30  ? 9  ALA A CB   1 
ATOM 171 H H    . ALA A 1 9  ? 6.031  4.617  12.787 1.00 2.64  ? 9  ALA A H    1 
ATOM 172 H HA   . ALA A 1 9  ? 4.599  5.892  10.675 1.00 2.30  ? 9  ALA A HA   1 
ATOM 173 H HB1  . ALA A 1 9  ? 5.450  7.098  12.658 1.00 3.45  ? 9  ALA A HB1  1 
ATOM 174 H HB2  . ALA A 1 9  ? 6.005  7.855  11.128 1.00 3.45  ? 9  ALA A HB2  1 
ATOM 175 H HB3  . ALA A 1 9  ? 7.132  6.841  12.089 1.00 3.45  ? 9  ALA A HB3  1 
ATOM 176 N N    . ARG A 1 10 ? 7.685  4.898  9.905  1.00 1.59  ? 10 ARG A N    1 
ATOM 177 C CA   . ARG A 1 10 ? 8.505  4.573  8.737  1.00 1.56  ? 10 ARG A CA   1 
ATOM 178 C C    . ARG A 1 10 ? 7.811  3.576  7.811  1.00 1.58  ? 10 ARG A C    1 
ATOM 179 O O    . ARG A 1 10 ? 7.840  3.742  6.580  1.00 1.79  ? 10 ARG A O    1 
ATOM 180 C CB   . ARG A 1 10 ? 9.857  4.014  9.199  1.00 1.82  ? 10 ARG A CB   1 
ATOM 181 C CG   . ARG A 1 10 ? 10.767 3.570  8.047  1.00 2.09  ? 10 ARG A CG   1 
ATOM 182 C CD   . ARG A 1 10 ? 11.272 4.693  7.139  1.00 2.37  ? 10 ARG A CD   1 
ATOM 183 N NE   A ARG A 1 10 ? 12.137 5.620  7.824  0.67 2.14  ? 10 ARG A NE   1 
ATOM 184 N NE   B ARG A 1 10 ? 12.206 5.472  8.032  0.33 2.43  ? 10 ARG A NE   1 
ATOM 185 C CZ   A ARG A 1 10 ? 12.683 6.719  7.295  0.67 2.69  ? 10 ARG A CZ   1 
ATOM 186 C CZ   B ARG A 1 10 ? 12.925 6.393  7.470  0.33 5.04  ? 10 ARG A CZ   1 
ATOM 187 N NH1  A ARG A 1 10 ? 12.436 7.053  6.053  0.67 3.34  ? 10 ARG A NH1  1 
ATOM 188 N NH1  B ARG A 1 10 ? 12.990 6.670  6.157  0.33 5.59  ? 10 ARG A NH1  1 
ATOM 189 N NH2  A ARG A 1 10 ? 13.443 7.503  8.090  0.67 3.48  ? 10 ARG A NH2  1 
ATOM 190 N NH2  B ARG A 1 10 ? 13.755 7.127  8.237  0.33 8.43  ? 10 ARG A NH2  1 
ATOM 191 H H    . ARG A 1 10 ? 8.009  4.663  10.831 1.00 1.90  ? 10 ARG A H    1 
ATOM 192 H HA   . ARG A 1 10 ? 8.688  5.499  8.174  1.00 1.87  ? 10 ARG A HA   1 
ATOM 193 H HB2  . ARG A 1 10 ? 10.377 4.784  9.785  1.00 2.18  ? 10 ARG A HB2  1 
ATOM 194 H HB3  . ARG A 1 10 ? 9.677  3.155  9.860  1.00 2.18  ? 10 ARG A HB3  1 
ATOM 195 H HG2  . ARG A 1 10 ? 11.636 3.050  8.472  1.00 2.50  ? 10 ARG A HG2  1 
ATOM 196 H HG3  . ARG A 1 10 ? 10.217 2.846  7.430  1.00 2.50  ? 10 ARG A HG3  1 
ATOM 197 H HD2  . ARG A 1 10 ? 11.818 4.251  6.293  1.00 2.82  ? 10 ARG A HD2  1 
ATOM 198 H HD3  . ARG A 1 10 ? 10.410 5.240  6.732  1.00 2.82  ? 10 ARG A HD3  1 
ATOM 199 H HE   A ARG A 1 10 ? 12.350 5.422  8.790  0.67 2.56  ? 10 ARG A HE   1 
ATOM 200 H HE   B ARG A 1 10 ? 12.268 5.285  9.022  0.33 2.87  ? 10 ARG A HE   1 
ATOM 201 H HH11 A ARG A 1 10 ? 11.830 6.478  5.487  0.67 4.04  ? 10 ARG A HH11 1 
ATOM 202 H HH11 B ARG A 1 10 ? 12.442 6.135  5.501  0.33 6.91  ? 10 ARG A HH11 1 
ATOM 203 H HH12 A ARG A 1 10 ? 12.853 7.884  5.661  0.67 4.04  ? 10 ARG A HH12 1 
ATOM 204 H HH12 B ARG A 1 10 ? 13.587 7.414  5.828  0.33 6.91  ? 10 ARG A HH12 1 
ATOM 205 H HH21 A ARG A 1 10 ? 13.831 8.362  7.729  0.67 4.22  ? 10 ARG A HH21 1 
ATOM 206 H HH21 B ARG A 1 10 ? 13.808 6.956  9.229  0.33 10.67 ? 10 ARG A HH21 1 
ATOM 207 H HH22 A ARG A 1 10 ? 13.622 7.230  9.044  0.67 4.22  ? 10 ARG A HH22 1 
ATOM 208 H HH22 B ARG A 1 10 ? 14.322 7.849  7.818  0.33 10.67 ? 10 ARG A HH22 1 
ATOM 209 N N    . SER A 1 11 ? 7.211  2.522  8.369  1.00 1.73  ? 11 SER A N    1 
ATOM 210 C CA   . SER A 1 11 ? 6.538  1.562  7.510  1.00 1.77  ? 11 SER A CA   1 
ATOM 211 C C    . SER A 1 11 ? 5.415  2.243  6.711  1.00 1.70  ? 11 SER A C    1 
ATOM 212 O O    . SER A 1 11 ? 5.227  1.995  5.517  1.00 2.01  ? 11 SER A O    1 
ATOM 213 C CB   . SER A 1 11 ? 5.967  0.416  8.335  1.00 2.24  ? 11 SER A CB   1 
ATOM 214 O OG   . SER A 1 11 ? 7.043  -0.267 8.962  1.00 3.47  ? 11 SER A OG   1 
ATOM 215 H H    . SER A 1 11 ? 7.224  2.395  9.370  1.00 2.07  ? 11 SER A H    1 
ATOM 216 H HA   . SER A 1 11 ? 7.271  1.152  6.802  1.00 2.12  ? 11 SER A HA   1 
ATOM 217 H HB2  . SER A 1 11 ? 5.276  0.807  9.095  1.00 2.69  ? 11 SER A HB2  1 
ATOM 218 H HB3  . SER A 1 11 ? 5.411  -0.275 7.685  1.00 2.69  ? 11 SER A HB3  1 
ATOM 219 H HG   . SER A 1 11 ? 6.697  -1.005 9.482  1.00 5.17  ? 11 SER A HG   1 
ATOM 220 N N    . ASN A 1 12 ? 4.661  3.116  7.382  1.00 1.73  ? 12 ASN A N    1 
ATOM 221 C CA   A ASN A 1 12 ? 3.595  3.898  6.756  0.37 1.76  ? 12 ASN A CA   1 
ATOM 222 C CA   B ASN A 1 12 ? 3.587  3.804  6.673  0.63 1.83  ? 12 ASN A CA   1 
ATOM 223 C C    . ASN A 1 12 ? 4.154  4.793  5.647  1.00 1.79  ? 12 ASN A C    1 
ATOM 224 O O    . ASN A 1 12 ? 3.549  4.958  4.581  1.00 2.30  ? 12 ASN A O    1 
ATOM 225 C CB   A ASN A 1 12 ? 2.831  4.764  7.756  0.37 1.88  ? 12 ASN A CB   1 
ATOM 226 C CB   B ASN A 1 12 ? 2.681  4.487  7.692  0.63 2.39  ? 12 ASN A CB   1 
ATOM 227 C CG   A ASN A 1 12 ? 1.901  3.956  8.670  0.37 2.03  ? 12 ASN A CG   1 
ATOM 228 C CG   B ASN A 1 12 ? 1.884  3.461  8.515  0.63 2.82  ? 12 ASN A CG   1 
ATOM 229 O OD1  A ASN A 1 12 ? 1.513  2.854  8.302  0.37 3.92  ? 12 ASN A OD1  1 
ATOM 230 O OD1  B ASN A 1 12 ? 1.651  2.334  8.091  0.63 3.87  ? 12 ASN A OD1  1 
ATOM 231 N ND2  A ASN A 1 12 ? 1.534  4.536  9.789  0.37 2.49  ? 12 ASN A ND2  1 
ATOM 232 N ND2  B ASN A 1 12 ? 1.461  3.901  9.686  0.63 4.09  ? 12 ASN A ND2  1 
ATOM 233 H H    . ASN A 1 12 ? 4.835  3.242  8.368  1.00 2.07  ? 12 ASN A H    1 
ATOM 234 H HA   A ASN A 1 12 ? 2.882  3.196  6.300  0.37 2.13  ? 12 ASN A HA   1 
ATOM 235 H HA   B ASN A 1 12 ? 2.994  3.052  6.135  0.63 2.21  ? 12 ASN A HA   1 
ATOM 236 H HB2  A ASN A 1 12 ? 3.553  5.313  8.377  0.37 2.34  ? 12 ASN A HB2  1 
ATOM 237 H HB2  B ASN A 1 12 ? 3.292  5.101  8.368  0.63 2.92  ? 12 ASN A HB2  1 
ATOM 238 H HB3  A ASN A 1 12 ? 2.234  5.503  7.204  0.37 2.34  ? 12 ASN A HB3  1 
ATOM 239 H HB3  B ASN A 1 12 ? 1.982  5.154  7.167  0.63 2.92  ? 12 ASN A HB3  1 
ATOM 240 H HD21 A ASN A 1 12 ? 0.890  4.070  10.410 0.37 3.02  ? 12 ASN A HD21 1 
ATOM 241 H HD21 B ASN A 1 12 ? 0.915  3.299  10.284 0.63 4.90  ? 12 ASN A HD21 1 
ATOM 242 H HD22 A ASN A 1 12 ? 1.897  5.447  10.027 0.37 3.02  ? 12 ASN A HD22 1 
ATOM 243 H HD22 B ASN A 1 12 ? 1.683  4.839  9.983  0.63 4.90  ? 12 ASN A HD22 1 
ATOM 244 N N    . PHE A 1 13 ? 5.288  5.434  5.950  1.00 1.78  ? 13 PHE A N    1 
ATOM 245 C CA   . PHE A 1 13 ? 5.940  6.322  4.994  1.00 1.70  ? 13 PHE A CA   1 
ATOM 246 C C    . PHE A 1 13 ? 6.312  5.548  3.719  1.00 1.55  ? 13 PHE A C    1 
ATOM 247 O O    . PHE A 1 13 ? 6.092  6.018  2.611  1.00 1.78  ? 13 PHE A O    1 
ATOM 248 C CB   . PHE A 1 13 ? 7.176  6.946  5.672  1.00 2.08  ? 13 PHE A CB   1 
ATOM 249 C CG   A PHE A 1 13 ? 7.941  7.888  4.755  0.40 2.00  ? 13 PHE A CG   1 
ATOM 250 C CG   B PHE A 1 13 ? 7.848  8.003  4.844  0.60 2.19  ? 13 PHE A CG   1 
ATOM 251 C CD1  A PHE A 1 13 ? 8.984  7.309  3.949  0.40 3.11  ? 13 PHE A CD1  1 
ATOM 252 C CD1  B PHE A 1 13 ? 8.844  7.684  3.917  0.60 2.62  ? 13 PHE A CD1  1 
ATOM 253 C CD2  A PHE A 1 13 ? 7.610  9.268  4.690  0.40 2.48  ? 13 PHE A CD2  1 
ATOM 254 C CD2  B PHE A 1 13 ? 7.486  9.333  5.057  0.60 2.28  ? 13 PHE A CD2  1 
ATOM 255 C CE1  A PHE A 1 13 ? 9.674  8.201  3.099  0.40 4.71  ? 13 PHE A CE1  1 
ATOM 256 C CE1  B PHE A 1 13 ? 9.430  8.686  3.153  0.60 3.77  ? 13 PHE A CE1  1 
ATOM 257 C CE2  A PHE A 1 13 ? 8.310  10.117 3.816  0.40 4.07  ? 13 PHE A CE2  1 
ATOM 258 C CE2  B PHE A 1 13 ? 8.071  10.331 4.281  0.60 2.95  ? 13 PHE A CE2  1 
ATOM 259 C CZ   A PHE A 1 13 ? 9.375  9.576  3.044  0.40 4.83  ? 13 PHE A CZ   1 
ATOM 260 C CZ   B PHE A 1 13 ? 9.036  9.997  3.302  0.60 3.50  ? 13 PHE A CZ   1 
ATOM 261 H H    . PHE A 1 13 ? 5.701  5.301  6.861  1.00 2.13  ? 13 PHE A H    1 
ATOM 262 H HA   . PHE A 1 13 ? 5.240  7.126  4.726  1.00 2.05  ? 13 PHE A HA   1 
ATOM 263 H HB2  . PHE A 1 13 ? 6.853  7.500  6.565  1.00 2.49  ? 13 PHE A HB2  1 
ATOM 264 H HB3  . PHE A 1 13 ? 7.848  6.142  6.001  1.00 2.49  ? 13 PHE A HB3  1 
ATOM 265 H HD1  A PHE A 1 13 ? 9.228  6.238  3.992  0.40 3.59  ? 13 PHE A HD1  1 
ATOM 266 H HD1  B PHE A 1 13 ? 9.164  6.640  3.792  0.60 3.14  ? 13 PHE A HD1  1 
ATOM 267 H HD2  A PHE A 1 13 ? 6.806  9.671  5.323  0.40 2.94  ? 13 PHE A HD2  1 
ATOM 268 H HD2  B PHE A 1 13 ? 6.748  9.591  5.830  0.60 2.74  ? 13 PHE A HD2  1 
ATOM 269 H HE1  A PHE A 1 13 ? 10.474 7.807  2.456  0.40 5.62  ? 13 PHE A HE1  1 
ATOM 270 H HE1  B PHE A 1 13 ? 10.214 8.431  2.425  0.60 4.57  ? 13 PHE A HE1  1 
ATOM 271 H HE2  A PHE A 1 13 ? 8.040  11.178 3.731  0.40 4.92  ? 13 PHE A HE2  1 
ATOM 272 H HE2  B PHE A 1 13 ? 7.781  11.381 4.429  0.60 3.59  ? 13 PHE A HE2  1 
ATOM 273 H HZ   A PHE A 1 13 ? 9.970  10.238 2.399  0.40 5.90  ? 13 PHE A HZ   1 
ATOM 274 H HZ   B PHE A 1 13 ? 9.469  10.780 2.663  0.60 4.21  ? 13 PHE A HZ   1 
ATOM 275 N N    . ASN A 1 14 ? 6.892  4.356  3.906  1.00 1.62  ? 14 ASN A N    1 
ATOM 276 C CA   . ASN A 1 14 ? 7.323  3.600  2.746  1.00 1.56  ? 14 ASN A CA   1 
ATOM 277 C C    . ASN A 1 14 ? 6.137  3.150  1.887  1.00 1.55  ? 14 ASN A C    1 
ATOM 278 O O    . ASN A 1 14 ? 6.248  3.117  0.663  1.00 2.17  ? 14 ASN A O    1 
ATOM 279 C CB   . ASN A 1 14 ? 8.188  2.417  3.167  1.00 1.96  ? 14 ASN A CB   1 
ATOM 280 C CG   . ASN A 1 14 ? 9.563  2.858  3.654  1.00 2.40  ? 14 ASN A CG   1 
ATOM 281 O OD1  . ASN A 1 14 ? 10.051 3.925  3.246  1.00 3.33  ? 14 ASN A OD1  1 
ATOM 282 N ND2  . ASN A 1 14 ? 10.180 2.025  4.475  1.00 3.15  ? 14 ASN A ND2  1 
ATOM 283 H H    . ASN A 1 14 ? 7.026  3.990  4.837  1.00 1.94  ? 14 ASN A H    1 
ATOM 284 H HA   . ASN A 1 14 ? 7.946  4.263  2.131  1.00 1.87  ? 14 ASN A HA   1 
ATOM 285 H HB2  . ASN A 1 14 ? 7.680  1.866  3.971  1.00 2.35  ? 14 ASN A HB2  1 
ATOM 286 H HB3  . ASN A 1 14 ? 8.308  1.735  2.314  1.00 2.35  ? 14 ASN A HB3  1 
ATOM 287 H HD21 . ASN A 1 14 ? 11.107 2.241  4.810  1.00 3.78  ? 14 ASN A HD21 1 
ATOM 288 H HD22 . ASN A 1 14 ? 9.724  1.174  4.767  1.00 3.78  ? 14 ASN A HD22 1 
ATOM 289 N N    . VAL A 1 15 ? 4.992  2.817  2.503  1.00 1.46  ? 15 VAL A N    1 
ATOM 290 C CA   . VAL A 1 15 ? 3.809  2.515  1.695  1.00 1.45  ? 15 VAL A CA   1 
ATOM 291 C C    . VAL A 1 15 ? 3.309  3.772  0.970  1.00 1.47  ? 15 VAL A C    1 
ATOM 292 O O    . VAL A 1 15 ? 2.967  3.733  -0.207 1.00 1.77  ? 15 VAL A O    1 
ATOM 293 C CB   . VAL A 1 15 ? 2.718  1.853  2.546  1.00 1.79  ? 15 VAL A CB   1 
ATOM 294 C CG1  . VAL A 1 15 ? 1.390  1.798  1.795  1.00 2.75  ? 15 VAL A CG1  1 
ATOM 295 C CG2  . VAL A 1 15 ? 3.171  0.458  2.966  1.00 2.43  ? 15 VAL A CG2  1 
ATOM 296 H H    . VAL A 1 15 ? 4.948  2.775  3.510  1.00 1.74  ? 15 VAL A H    1 
ATOM 297 H HA   . VAL A 1 15 ? 4.112  1.790  0.927  1.00 1.73  ? 15 VAL A HA   1 
ATOM 298 H HB   . VAL A 1 15 ? 2.576  2.457  3.453  1.00 2.15  ? 15 VAL A HB   1 
ATOM 299 H HG11 . VAL A 1 15 ? 1.086  2.816  1.514  1.00 4.07  ? 15 VAL A HG11 1 
ATOM 300 H HG12 . VAL A 1 15 ? 0.621  1.353  2.443  1.00 4.07  ? 15 VAL A HG12 1 
ATOM 301 H HG13 . VAL A 1 15 ? 1.506  1.187  0.890  1.00 4.07  ? 15 VAL A HG13 1 
ATOM 302 H HG21 . VAL A 1 15 ? 4.124  0.530  3.509  1.00 3.65  ? 15 VAL A HG21 1 
ATOM 303 H HG22 . VAL A 1 15 ? 3.304  -0.169 2.073  1.00 3.65  ? 15 VAL A HG22 1 
ATOM 304 H HG23 . VAL A 1 15 ? 2.411  0.007  3.619  1.00 3.65  ? 15 VAL A HG23 1 
ATOM 305 N N    . CYS A 1 16 ? 3.265  4.910  1.697  1.00 1.55  ? 16 CYS A N    1 
ATOM 306 C CA   . CYS A 1 16 ? 2.853  6.168  1.085  1.00 1.54  ? 16 CYS A CA   1 
ATOM 307 C C    . CYS A 1 16 ? 3.680  6.497  -0.171 1.00 1.45  ? 16 CYS A C    1 
ATOM 308 O O    . CYS A 1 16 ? 3.159  7.037  -1.146 1.00 1.80  ? 16 CYS A O    1 
ATOM 309 C CB   . CYS A 1 16 ? 2.981  7.257  2.155  1.00 1.93  ? 16 CYS A CB   1 
ATOM 310 S SG   . CYS A 1 16 ? 2.571  8.931  1.593  1.00 2.20  ? 16 CYS A SG   1 
ATOM 311 H H    . CYS A 1 16 ? 3.519  4.890  2.673  1.00 1.87  ? 16 CYS A H    1 
ATOM 312 H HA   . CYS A 1 16 ? 1.796  6.085  0.795  1.00 1.85  ? 16 CYS A HA   1 
ATOM 313 H HB2  . CYS A 1 16 ? 2.321  7.000  2.996  1.00 2.33  ? 16 CYS A HB2  1 
ATOM 314 H HB3  . CYS A 1 16 ? 4.013  7.258  2.533  1.00 2.33  ? 16 CYS A HB3  1 
ATOM 315 N N    . ARG A 1 17 ? 4.980  6.166  -0.135 1.00 1.46  ? 17 ARG A N    1 
ATOM 316 C CA   . ARG A 1 17 ? 5.850  6.474  -1.244 1.00 1.51  ? 17 ARG A CA   1 
ATOM 317 C C    . ARG A 1 17 ? 5.641  5.554  -2.455 1.00 1.61  ? 17 ARG A C    1 
ATOM 318 O O    . ARG A 1 17 ? 6.033  5.932  -3.563 1.00 2.20  ? 17 ARG A O    1 
ATOM 319 C CB   . ARG A 1 17 ? 7.317  6.413  -0.802 1.00 1.71  ? 17 ARG A CB   1 
ATOM 320 C CG   . ARG A 1 17 ? 7.692  7.571  0.124  1.00 1.91  ? 17 ARG A CG   1 
ATOM 321 C CD   . ARG A 1 17 ? 7.903  8.893  -0.615 1.00 2.03  ? 17 ARG A CD   1 
ATOM 322 N NE   . ARG A 1 17 ? 9.156  8.833  -1.364 1.00 2.13  ? 17 ARG A NE   1 
ATOM 323 C CZ   . ARG A 1 17 ? 9.472  9.600  -2.396 1.00 1.95  ? 17 ARG A CZ   1 
ATOM 324 N NH1  . ARG A 1 17 ? 8.585  10.416 -2.966 1.00 2.59  ? 17 ARG A NH1  1 
ATOM 325 N NH2  . ARG A 1 17 ? 10.713 9.561  -2.889 1.00 2.55  ? 17 ARG A NH2  1 
ATOM 326 H H    . ARG A 1 17 ? 5.352  5.696  0.676  1.00 1.75  ? 17 ARG A H    1 
ATOM 327 H HA   . ARG A 1 17 ? 5.637  7.504  -1.563 1.00 1.81  ? 17 ARG A HA   1 
ATOM 328 H HB2  . ARG A 1 17 ? 7.498  5.462  -0.282 1.00 2.04  ? 17 ARG A HB2  1 
ATOM 329 H HB3  . ARG A 1 17 ? 7.963  6.439  -1.691 1.00 2.04  ? 17 ARG A HB3  1 
ATOM 330 H HG2  . ARG A 1 17 ? 6.896  7.703  0.870  1.00 2.29  ? 17 ARG A HG2  1 
ATOM 331 H HG3  . ARG A 1 17 ? 8.615  7.312  0.662  1.00 2.29  ? 17 ARG A HG3  1 
ATOM 332 H HD2  . ARG A 1 17 ? 7.065  9.072  -1.303 1.00 2.43  ? 17 ARG A HD2  1 
ATOM 333 H HD3  . ARG A 1 17 ? 7.939  9.721  0.107  1.00 2.43  ? 17 ARG A HD3  1 
ATOM 334 H HE   . ARG A 1 17 ? 9.838  8.150  -1.070 1.00 2.55  ? 17 ARG A HE   1 
ATOM 335 H HH11 . ARG A 1 17 ? 7.642  10.462 -2.611 1.00 3.10  ? 17 ARG A HH11 1 
ATOM 336 H HH12 . ARG A 1 17 ? 8.858  10.988 -3.751 1.00 3.10  ? 17 ARG A HH12 1 
ATOM 337 H HH21 . ARG A 1 17 ? 11.402 8.951  -2.474 1.00 3.07  ? 17 ARG A HH21 1 
ATOM 338 H HH22 . ARG A 1 17 ? 10.962 10.142 -3.675 1.00 3.07  ? 17 ARG A HH22 1 
ATOM 339 N N    . LEU A 1 18 ? 5.053  4.360  -2.271 1.00 1.65  ? 18 LEU A N    1 
ATOM 340 C CA   . LEU A 1 18 ? 4.954  3.418  -3.387 1.00 1.68  ? 18 LEU A CA   1 
ATOM 341 C C    . LEU A 1 18 ? 4.321  4.013  -4.638 1.00 1.55  ? 18 LEU A C    1 
ATOM 342 O O    . LEU A 1 18 ? 4.849  3.780  -5.744 1.00 1.81  ? 18 LEU A O    1 
ATOM 343 C CB   . LEU A 1 18 ? 4.203  2.149  -2.980 1.00 2.10  ? 18 LEU A CB   1 
ATOM 344 C CG   . LEU A 1 18 ? 4.942  1.212  -2.020 1.00 2.28  ? 18 LEU A CG   1 
ATOM 345 C CD1  . LEU A 1 18 ? 3.987  0.098  -1.586 1.00 3.65  ? 18 LEU A CD1  1 
ATOM 346 C CD2  . LEU A 1 18 ? 6.197  0.625  -2.641 1.00 3.47  ? 18 LEU A CD2  1 
ATOM 347 H H    . LEU A 1 18 ? 4.681  4.113  -1.366 1.00 2.00  ? 18 LEU A H    1 
ATOM 348 H HA   . LEU A 1 18 ? 5.978  3.119  -3.651 1.00 2.01  ? 18 LEU A HA   1 
ATOM 349 H HB2  . LEU A 1 18 ? 3.254  2.444  -2.511 1.00 2.53  ? 18 LEU A HB2  1 
ATOM 350 H HB3  . LEU A 1 18 ? 3.958  1.585  -3.891 1.00 2.53  ? 18 LEU A HB3  1 
ATOM 351 H HG   . LEU A 1 18 ? 5.232  1.787  -1.129 1.00 2.72  ? 18 LEU A HG   1 
ATOM 352 H HD11 . LEU A 1 18 ? 3.070  0.542  -1.173 1.00 5.44  ? 18 LEU A HD11 1 
ATOM 353 H HD12 . LEU A 1 18 ? 4.472  -0.522 -0.819 1.00 5.44  ? 18 LEU A HD12 1 
ATOM 354 H HD13 . LEU A 1 18 ? 3.733  -0.526 -2.454 1.00 5.44  ? 18 LEU A HD13 1 
ATOM 355 H HD21 . LEU A 1 18 ? 6.879  1.438  -2.928 1.00 5.25  ? 18 LEU A HD21 1 
ATOM 356 H HD22 . LEU A 1 18 ? 5.926  0.042  -3.533 1.00 5.25  ? 18 LEU A HD22 1 
ATOM 357 H HD23 . LEU A 1 18 ? 6.695  -0.030 -1.913 1.00 5.25  ? 18 LEU A HD23 1 
ATOM 358 N N    . PRO A 1 19 ? 3.209  4.754  -4.571 1.00 1.63  ? 19 PRO A N    1 
ATOM 359 C CA   . PRO A 1 19 ? 2.660  5.337  -5.804 1.00 1.75  ? 19 PRO A CA   1 
ATOM 360 C C    . PRO A 1 19 ? 3.434  6.548  -6.317 1.00 2.08  ? 19 PRO A C    1 
ATOM 361 O O    . PRO A 1 19 ? 3.086  7.062  -7.379 1.00 3.61  ? 19 PRO A O    1 
ATOM 362 C CB   . PRO A 1 19 ? 1.226  5.736  -5.413 1.00 2.27  ? 19 PRO A CB   1 
ATOM 363 C CG   A PRO A 1 19 ? 1.283  5.912  -3.890 0.85 2.25  ? 19 PRO A CG   1 
ATOM 364 C CG   B PRO A 1 19 ? 0.975  5.129  -4.119 0.15 2.42  ? 19 PRO A CG   1 
ATOM 365 C CD   . PRO A 1 19 ? 2.249  4.859  -3.446 1.00 2.24  ? 19 PRO A CD   1 
ATOM 366 H HA   . PRO A 1 19 ? 2.625  4.567  -6.588 1.00 2.08  ? 19 PRO A HA   1 
ATOM 367 H HB2  A PRO A 1 19 ? 0.932  6.673  -5.906 0.85 2.72  ? 19 PRO A HB2  1 
ATOM 368 H HB2  B PRO A 1 19 ? 1.110  6.800  -5.370 0.15 2.69  ? 19 PRO A HB2  1 
ATOM 369 H HB3  A PRO A 1 19 ? 0.511  4.948  -5.690 0.85 2.72  ? 19 PRO A HB3  1 
ATOM 370 H HB3  B PRO A 1 19 ? 0.580  5.380  -6.120 0.15 2.69  ? 19 PRO A HB3  1 
ATOM 371 H HG2  A PRO A 1 19 ? 1.644  6.915  -3.622 0.85 2.69  ? 19 PRO A HG2  1 
ATOM 372 H HG2  B PRO A 1 19 ? 0.366  5.805  -3.504 0.15 2.69  ? 19 PRO A HG2  1 
ATOM 373 H HG3  A PRO A 1 19 ? 0.294  5.755  -3.437 0.85 2.69  ? 19 PRO A HG3  1 
ATOM 374 H HG3  B PRO A 1 19 ? 0.419  4.190  -4.251 0.15 2.69  ? 19 PRO A HG3  1 
ATOM 375 H HD2  A PRO A 1 19 ? 2.760  5.160  -2.521 0.85 2.68  ? 19 PRO A HD2  1 
ATOM 376 H HD2  B PRO A 1 19 ? 2.521  5.681  -2.769 0.15 2.68  ? 19 PRO A HD2  1 
ATOM 377 H HD3  A PRO A 1 19 ? 1.737  3.902  -3.277 0.85 2.68  ? 19 PRO A HD3  1 
ATOM 378 H HD3  B PRO A 1 19 ? 2.205  3.922  -2.874 0.15 2.68  ? 19 PRO A HD3  1 
ATOM 379 N N    . GLY A 1 20 ? 4.420  7.027  -5.559 1.00 1.87  ? 20 GLY A N    1 
ATOM 380 C CA   . GLY A 1 20 ? 5.223  8.167  -5.960 1.00 2.48  ? 20 GLY A CA   1 
ATOM 381 C C    . GLY A 1 20 ? 4.902  9.466  -5.248 1.00 1.98  ? 20 GLY A C    1 
ATOM 382 O O    . GLY A 1 20 ? 5.443  10.505 -5.620 1.00 3.00  ? 20 GLY A O    1 
ATOM 383 H H    . GLY A 1 20 ? 4.614  6.582  -4.675 1.00 2.24  ? 20 GLY A H    1 
ATOM 384 H HA2  . GLY A 1 20 ? 6.281  7.926  -5.785 1.00 2.95  ? 20 GLY A HA2  1 
ATOM 385 H HA3  . GLY A 1 20 ? 5.093  8.321  -7.041 1.00 2.95  ? 20 GLY A HA3  1 
ATOM 386 N N    . THR A 1 21 ? 4.056  9.404  -4.216 1.00 1.67  ? 21 THR A N    1 
ATOM 387 C CA   . THR A 1 21 ? 3.664  10.576 -3.461 1.00 1.43  ? 21 THR A CA   1 
ATOM 388 C C    . THR A 1 21 ? 4.915  11.347 -3.001 1.00 1.58  ? 21 THR A C    1 
ATOM 389 O O    . THR A 1 21 ? 5.844  10.729 -2.478 1.00 2.25  ? 21 THR A O    1 
ATOM 390 C CB   . THR A 1 21 ? 2.932  10.113 -2.178 1.00 1.52  ? 21 THR A CB   1 
ATOM 391 O OG1  . THR A 1 21 ? 1.964  9.124  -2.552 1.00 1.89  ? 21 THR A OG1  1 
ATOM 392 C CG2  . THR A 1 21 ? 2.280  11.274 -1.459 1.00 2.12  ? 21 THR A CG2  1 
ATOM 393 H H    . THR A 1 21 ? 3.676  8.507  -3.952 1.00 2.00  ? 21 THR A H    1 
ATOM 394 H HA   . THR A 1 21 ? 3.014  11.225 -4.064 1.00 1.71  ? 21 THR A HA   1 
ATOM 395 H HB   . THR A 1 21 ? 3.666  9.650  -1.503 1.00 1.83  ? 21 THR A HB   1 
ATOM 396 H HG1  . THR A 1 21 ? 2.092  8.329  -2.016 1.00 2.85  ? 21 THR A HG1  1 
ATOM 397 H HG21 . THR A 1 21 ? 1.606  11.800 -2.148 1.00 3.17  ? 21 THR A HG21 1 
ATOM 398 H HG22 . THR A 1 21 ? 3.056  11.968 -1.105 1.00 3.17  ? 21 THR A HG22 1 
ATOM 399 H HG23 . THR A 1 21 ? 1.706  10.898 -0.600 1.00 3.17  ? 21 THR A HG23 1 
ATOM 400 N N    . PRO A 1 22 ? 4.915  12.683 -3.102 1.00 1.83  ? 22 PRO A N    1 
ATOM 401 C CA   A PRO A 1 22 ? 6.042  13.429 -2.601 0.57 1.82  ? 22 PRO A CA   1 
ATOM 402 C C    A PRO A 1 22 ? 6.387  13.122 -1.160 0.57 1.66  ? 22 PRO A C    1 
ATOM 403 O O    A PRO A 1 22 ? 5.480  13.006 -0.345 0.57 2.09  ? 22 PRO A O    1 
ATOM 404 C CB   A PRO A 1 22 ? 5.655  14.896 -2.744 0.57 2.86  ? 22 PRO A CB   1 
ATOM 405 C CG   A PRO A 1 22 ? 4.661  14.854 -4.058 0.57 2.66  ? 22 PRO A CG   1 
ATOM 406 C CD   A PRO A 1 22 ? 3.957  13.505 -3.910 0.57 2.27  ? 22 PRO A CD   1 
ATOM 407 H HA   A PRO A 1 22 ? 6.915  13.244 -3.241 0.57 1.93  ? 22 PRO A HA   1 
ATOM 408 H HB2  A PRO A 1 22 ? 5.112  15.266 -1.863 0.57 3.34  ? 22 PRO A HB2  1 
ATOM 409 H HB3  A PRO A 1 22 ? 6.516  15.539 -2.944 0.57 3.34  ? 22 PRO A HB3  1 
ATOM 410 H HG2  A PRO A 1 22 ? 3.919  15.683 -4.043 0.57 3.20  ? 22 PRO A HG2  1 
ATOM 411 H HG3  A PRO A 1 22 ? 5.214  14.903 -5.002 0.57 3.20  ? 22 PRO A HG3  1 
ATOM 412 H HD2  A PRO A 1 22 ? 2.984  13.625 -3.389 0.57 2.69  ? 22 PRO A HD2  1 
ATOM 413 H HD3  A PRO A 1 22 ? 3.752  13.060 -4.903 0.57 2.69  ? 22 PRO A HD3  1 
ATOM 414 C CA   B SER A 1 22 ? 6.034  13.399 -2.687 0.21 1.55  ? 22 SER A CA   1 
ATOM 415 C CA   C SER A 1 22 ? 6.112  13.653 -2.656 0.22 2.31  ? 22 SER A CA   1 
ATOM 416 C C    B SER A 1 22 ? 6.367  13.062 -1.223 0.21 2.92  ? 22 SER A C    1 
ATOM 417 C C    C SER A 1 22 ? 6.354  13.275 -1.187 0.22 1.92  ? 22 SER A C    1 
ATOM 418 O O    B SER A 1 22 ? 5.412  13.050 -0.345 0.21 1.87  ? 22 SER A O    1 
ATOM 419 O O    C SER A 1 22 ? 5.636  12.705 -0.270 0.22 1.77  ? 22 SER A O    1 
ATOM 420 C CB   B SER A 1 22 ? 5.409  14.835 -2.876 0.21 2.60  ? 22 SER A CB   1 
ATOM 421 C CB   C SER A 1 22 ? 5.605  15.097 -2.687 0.22 3.56  ? 22 SER A CB   1 
ATOM 422 O OG   B SER A 1 22 ? 4.760  15.243 -1.635 0.21 2.11  ? 22 SER A OG   1 
ATOM 423 O OG   C SER A 1 22 ? 6.750  15.771 -2.280 0.22 6.38  ? 22 SER A OG   1 
ATOM 424 H HA   B SER A 1 22 ? 6.897  13.240 -3.349 0.21 4.26  ? 22 SER A HA   1 
ATOM 425 H HA   C SER A 1 22 ? 7.013  13.518 -3.271 0.22 4.26  ? 22 SER A HA   1 
ATOM 426 N N    . GLU A 1 23 ? 7.651  13.190 -0.860 1.00 1.86  ? 23 GLU A N    1 
ATOM 427 C CA   . GLU A 1 23 ? 8.108  13.002 0.513  1.00 1.81  ? 23 GLU A CA   1 
ATOM 428 C C    . GLU A 1 23 ? 7.394  13.968 1.459  1.00 1.66  ? 23 GLU A C    1 
ATOM 429 O O    . GLU A 1 23 ? 7.064  13.585 2.589  1.00 1.97  ? 23 GLU A O    1 
ATOM 430 C CB   . GLU A 1 23 ? 9.620  13.168 0.681  1.00 2.12  ? 23 GLU A CB   1 
ATOM 431 C CG   A GLU A 1 23 ? 10.459 12.148 -0.048 0.58 2.73  ? 23 GLU A CG   1 
ATOM 432 C CG   B GLU A 1 23 ? 10.414 11.969 0.088  0.42 1.79  ? 23 GLU A CG   1 
ATOM 433 C CD   A GLU A 1 23 ? 11.942 12.208 0.242  0.58 4.60  ? 23 GLU A CD   1 
ATOM 434 C CD   B GLU A 1 23 ? 11.911 12.048 0.452  0.42 2.33  ? 23 GLU A CD   1 
ATOM 435 O OE1  A GLU A 1 23 ? 12.418 13.330 0.541  0.58 7.57  ? 23 GLU A OE1  1 
ATOM 436 O OE1  B GLU A 1 23 ? 12.430 13.113 0.795  0.42 2.70  ? 23 GLU A OE1  1 
ATOM 437 O OE2  A GLU A 1 23 ? 12.629 11.211 0.128  0.58 7.42  ? 23 GLU A OE2  1 
ATOM 438 O OE2  B GLU A 1 23 ? 12.514 10.945 0.316  0.42 4.43  ? 23 GLU A OE2  1 
ATOM 439 H H    . GLU A 1 23 ? 8.361  13.404 -1.574 1.00 2.23  ? 23 GLU A H    1 
ATOM 440 H HA   . GLU A 1 23 ? 7.842  11.977 0.808  1.00 2.17  ? 23 GLU A HA   1 
ATOM 441 H HB2  . GLU A 1 23 ? 9.902  14.169 0.326  1.00 2.55  ? 23 GLU A HB2  1 
ATOM 442 H HB3  . GLU A 1 23 ? 9.860  13.116 1.752  1.00 2.55  ? 23 GLU A HB3  1 
ATOM 443 H HG2  A GLU A 1 23 ? 10.094 11.146 0.214  0.58 3.27  ? 23 GLU A HG2  1 
ATOM 444 H HG2  B GLU A 1 23 ? 9.996  11.029 0.473  0.42 2.13  ? 23 GLU A HG2  1 
ATOM 445 H HG3  A GLU A 1 23 ? 10.310 12.283 -1.128 0.58 3.27  ? 23 GLU A HG3  1 
ATOM 446 H HG3  B GLU A 1 23 ? 10.306 11.966 -1.006 0.42 2.13  ? 23 GLU A HG3  1 
ATOM 447 N N    . ALA A 1 24 ? 7.188  15.227 1.041  1.00 1.63  ? 24 ALA A N    1 
ATOM 448 C CA   . ALA A 1 24 ? 6.619  16.195 1.970  1.00 1.65  ? 24 ALA A CA   1 
ATOM 449 C C    . ALA A 1 24 ? 5.192  15.819 2.387  1.00 1.51  ? 24 ALA A C    1 
ATOM 450 O O    . ALA A 1 24 ? 4.795  16.037 3.532  1.00 1.85  ? 24 ALA A O    1 
ATOM 451 C CB   . ALA A 1 24 ? 6.663  17.597 1.363  1.00 2.43  ? 24 ALA A CB   1 
ATOM 452 H H    . ALA A 1 24 ? 7.422  15.499 0.098  1.00 1.96  ? 24 ALA A H    1 
ATOM 453 H HA   . ALA A 1 24 ? 7.244  16.200 2.874  1.00 1.98  ? 24 ALA A HA   1 
ATOM 454 H HB1  . ALA A 1 24 ? 7.696  17.841 1.079  1.00 3.63  ? 24 ALA A HB1  1 
ATOM 455 H HB2  . ALA A 1 24 ? 6.304  18.327 2.101  1.00 3.63  ? 24 ALA A HB2  1 
ATOM 456 H HB3  . ALA A 1 24 ? 6.021  17.630 0.472  1.00 3.63  ? 24 ALA A HB3  1 
ATOM 457 N N    A LEU A 1 25 ? 4.398  15.289 1.441  0.57 1.61  ? 25 LEU A N    1 
ATOM 458 C CA   A LEU A 1 25 ? 3.048  14.822 1.781  0.57 1.48  ? 25 LEU A CA   1 
ATOM 459 C C    A LEU A 1 25 ? 3.113  13.568 2.640  0.57 1.50  ? 25 LEU A C    1 
ATOM 460 O O    A LEU A 1 25 ? 2.332  13.396 3.580  0.57 2.01  ? 25 LEU A O    1 
ATOM 461 C CB   A LEU A 1 25 ? 2.209  14.621 0.512  0.57 1.70  ? 25 LEU A CB   1 
ATOM 462 C CG   A LEU A 1 25 ? 1.717  15.929 -0.108 0.57 1.80  ? 25 LEU A CG   1 
ATOM 463 C CD1  A LEU A 1 25 ? 1.207  15.625 -1.514 0.57 3.58  ? 25 LEU A CD1  1 
ATOM 464 C CD2  A LEU A 1 25 ? 0.595  16.583 0.794  0.57 2.15  ? 25 LEU A CD2  1 
ATOM 465 H H    A LEU A 1 25 ? 4.733  15.199 0.495  0.57 1.94  ? 25 LEU A H    1 
ATOM 466 H HA   A LEU A 1 25 ? 2.567  15.612 2.380  0.57 1.77  ? 25 LEU A HA   1 
ATOM 467 H HB2  A LEU A 1 25 ? 2.806  14.080 -0.225 0.57 1.61  ? 25 LEU A HB2  1 
ATOM 468 H HB3  A LEU A 1 25 ? 1.337  13.994 0.770  0.57 1.61  ? 25 LEU A HB3  1 
ATOM 469 H HG   A LEU A 1 25 ? 2.565  16.642 -0.141 0.57 2.02  ? 25 LEU A HG   1 
ATOM 470 H HD11 A LEU A 1 25 ? 0.243  16.147 -1.682 0.57 5.46  ? 25 LEU A HD11 1 
ATOM 471 H HD12 A LEU A 1 25 ? 1.105  14.573 -1.667 0.57 5.46  ? 25 LEU A HD12 1 
ATOM 472 H HD13 A LEU A 1 25 ? 1.941  16.049 -2.253 0.57 5.46  ? 25 LEU A HD13 1 
ATOM 473 H HD21 A LEU A 1 25 ? 0.118  17.396 0.216  0.57 3.21  ? 25 LEU A HD21 1 
ATOM 474 H HD22 A LEU A 1 25 ? 1.043  16.996 1.701  0.57 3.21  ? 25 LEU A HD22 1 
ATOM 475 H HD23 A LEU A 1 25 ? -0.145 15.824 1.041  0.57 3.21  ? 25 LEU A HD23 1 
ATOM 476 N N    B ILE A 1 25 ? 4.398  15.289 1.441  0.21 1.61  ? 25 ILE A N    1 
ATOM 477 N N    C ILE A 1 25 ? 4.398  15.289 1.441  0.22 1.61  ? 25 ILE A N    1 
ATOM 478 C CA   B ILE A 1 25 ? 3.048  14.822 1.781  0.21 1.48  ? 25 ILE A CA   1 
ATOM 479 C CA   C ILE A 1 25 ? 3.048  14.822 1.781  0.22 1.48  ? 25 ILE A CA   1 
ATOM 480 C C    B ILE A 1 25 ? 3.113  13.568 2.640  0.21 1.50  ? 25 ILE A C    1 
ATOM 481 C C    C ILE A 1 25 ? 3.113  13.568 2.640  0.22 1.50  ? 25 ILE A C    1 
ATOM 482 O O    B ILE A 1 25 ? 2.332  13.396 3.580  0.21 2.01  ? 25 ILE A O    1 
ATOM 483 O O    C ILE A 1 25 ? 2.332  13.396 3.580  0.22 2.01  ? 25 ILE A O    1 
ATOM 484 C CB   B ILE A 1 25 ? 2.225  14.590 0.511  0.21 1.67  ? 25 ILE A CB   1 
ATOM 485 C CB   C ILE A 1 25 ? 2.194  14.590 0.526  0.22 2.08  ? 25 ILE A CB   1 
ATOM 486 C CG1  B ILE A 1 25 ? 1.931  15.856 -0.269 0.21 2.53  ? 25 ILE A CG1  1 
ATOM 487 C CG1  C ILE A 1 25 ? 1.693  15.919 -0.061 0.22 2.48  ? 25 ILE A CG1  1 
ATOM 488 C CG2  B ILE A 1 25 ? 0.955  13.756 0.691  0.21 2.16  ? 25 ILE A CG2  1 
ATOM 489 C CG2  C ILE A 1 25 ? 0.939  13.672 0.877  0.22 2.83  ? 25 ILE A CG2  1 
ATOM 490 C CD1  B ILE A 1 25 ? 0.819  16.720 0.588  0.21 1.98  ? 25 ILE A CD1  1 
ATOM 491 C CD1  C ILE A 1 25 ? 1.188  15.934 -1.404 0.22 3.60  ? 25 ILE A CD1  1 
ATOM 492 H H    B ILE A 1 25 ? 4.733  15.199 0.495  0.21 1.94  ? 25 ILE A H    1 
ATOM 493 H H    C ILE A 1 25 ? 4.733  15.199 0.495  0.22 1.94  ? 25 ILE A H    1 
ATOM 494 H HA   B ILE A 1 25 ? 2.567  15.612 2.380  0.21 1.77  ? 25 ILE A HA   1 
ATOM 495 H HA   C ILE A 1 25 ? 2.567  15.612 2.380  0.22 1.77  ? 25 ILE A HA   1 
ATOM 496 H HB   B ILE A 1 25 ? 2.872  13.991 -0.145 0.21 4.26  ? 25 ILE A HB   1 
ATOM 497 H HB   C ILE A 1 25 ? 2.808  14.078 -0.229 0.22 4.26  ? 25 ILE A HB   1 
ATOM 498 H HG12 B ILE A 1 25 ? 1.534  15.605 -1.263 0.21 4.26  ? 25 ILE A HG12 1 
ATOM 499 H HG12 C ILE A 1 25 ? 0.897  16.295 0.598  0.22 4.26  ? 25 ILE A HG12 1 
ATOM 500 H HG13 B ILE A 1 25 ? 2.851  16.443 -0.399 0.21 4.26  ? 25 ILE A HG13 1 
ATOM 501 H HG13 C ILE A 1 25 ? 2.521  16.639 -0.008 0.22 4.26  ? 25 ILE A HG13 1 
ATOM 502 H HG21 B ILE A 1 25 ? 1.203  12.817 1.205  0.21 5.32  ? 25 ILE A HG21 1 
ATOM 503 H HG21 C ILE A 1 25 ? 0.421  13.388 -0.050 0.22 5.32  ? 25 ILE A HG21 1 
ATOM 504 H HG22 B ILE A 1 25 ? 0.522  13.531 -0.294 0.21 5.32  ? 25 ILE A HG22 1 
ATOM 505 H HG22 C ILE A 1 25 ? 1.282  12.766 1.397  0.22 5.32  ? 25 ILE A HG22 1 
ATOM 506 H HG23 B ILE A 1 25 ? 0.227  14.321 1.290  0.21 5.32  ? 25 ILE A HG23 1 
ATOM 507 H HG23 C ILE A 1 25 ? 0.249  14.228 1.527  0.22 5.32  ? 25 ILE A HG23 1 
ATOM 508 H HD11 B ILE A 1 25 ? 0.481  17.578 -0.010 0.21 5.32  ? 25 ILE A HD11 1 
ATOM 509 H HD12 B ILE A 1 25 ? 1.275  17.081 1.521  0.21 5.32  ? 25 ILE A HD12 1 
ATOM 510 H HD13 B ILE A 1 25 ? -0.041 16.078 0.825  0.21 5.32  ? 25 ILE A HD13 1 
ATOM 511 N N    . CYS A 1 26 ? 4.028  12.634 2.294  1.00 1.57  ? 26 CYS A N    1 
ATOM 512 C CA   . CYS A 1 26 ? 4.137  11.461 3.154  1.00 1.52  ? 26 CYS A CA   1 
ATOM 513 C C    . CYS A 1 26 ? 4.607  11.823 4.564  1.00 1.58  ? 26 CYS A C    1 
ATOM 514 O O    . CYS A 1 26 ? 4.231  11.137 5.527  1.00 2.03  ? 26 CYS A O    1 
ATOM 515 C CB   . CYS A 1 26 ? 5.038  10.395 2.541  1.00 1.82  ? 26 CYS A CB   1 
ATOM 516 S SG   . CYS A 1 26 ? 4.363  9.697  1.004  1.00 2.01  ? 26 CYS A SG   1 
ATOM 517 H H    . CYS A 1 26 ? 4.606  12.743 1.485  1.00 1.87  ? 26 CYS A H    1 
ATOM 518 H HA   . CYS A 1 26 ? 3.132  11.025 3.248  1.00 1.81  ? 26 CYS A HA   1 
ATOM 519 H HB2  . CYS A 1 26 ? 6.023  10.835 2.331  1.00 2.18  ? 26 CYS A HB2  1 
ATOM 520 H HB3  . CYS A 1 26 ? 5.181  9.584  3.269  1.00 2.18  ? 26 CYS A HB3  1 
ATOM 521 N N    . ALA A 1 27 ? 5.399  12.889 4.697  1.00 1.58  ? 27 ALA A N    1 
ATOM 522 C CA   . ALA A 1 27 ? 5.848  13.355 6.011  1.00 1.58  ? 27 ALA A CA   1 
ATOM 523 C C    . ALA A 1 27 ? 4.662  13.846 6.849  1.00 1.61  ? 27 ALA A C    1 
ATOM 524 O O    . ALA A 1 27 ? 4.481  13.369 7.973  1.00 2.00  ? 27 ALA A O    1 
ATOM 525 C CB   . ALA A 1 27 ? 6.896  14.453 5.817  1.00 2.02  ? 27 ALA A CB   1 
ATOM 526 H H    . ALA A 1 27 ? 5.696  13.387 3.871  1.00 1.89  ? 27 ALA A H    1 
ATOM 527 H HA   . ALA A 1 27 ? 6.324  12.513 6.533  1.00 1.89  ? 27 ALA A HA   1 
ATOM 528 H HB1  . ALA A 1 27 ? 7.723  14.066 5.206  1.00 3.03  ? 27 ALA A HB1  1 
ATOM 529 H HB2  . ALA A 1 27 ? 7.281  14.770 6.796  1.00 3.03  ? 27 ALA A HB2  1 
ATOM 530 H HB3  . ALA A 1 27 ? 6.436  15.312 5.308  1.00 3.03  ? 27 ALA A HB3  1 
ATOM 531 N N    . THR A 1 28 ? 3.855  14.766 6.317  1.00 1.80  ? 28 THR A N    1 
ATOM 532 C CA   . THR A 1 28 ? 2.711  15.207 7.154  1.00 2.02  ? 28 THR A CA   1 
ATOM 533 C C    . THR A 1 28 ? 1.709  14.078 7.372  1.00 2.17  ? 28 THR A C    1 
ATOM 534 O O    . THR A 1 28 ? 1.005  14.078 8.394  1.00 3.76  ? 28 THR A O    1 
ATOM 535 C CB   . THR A 1 28 ? 2.024  16.440 6.551  1.00 2.05  ? 28 THR A CB   1 
ATOM 536 O OG1  . THR A 1 28 ? 1.701  16.141 5.201  1.00 2.19  ? 28 THR A OG1  1 
ATOM 537 C CG2  . THR A 1 28 ? 2.895  17.679 6.662  1.00 2.85  ? 28 THR A CG2  1 
ATOM 538 H H    . THR A 1 28 ? 4.002  15.153 5.404  1.00 2.16  ? 28 THR A H    1 
ATOM 539 H HA   . THR A 1 28 ? 3.109  15.487 8.125  1.00 2.41  ? 28 THR A HA   1 
ATOM 540 H HB   . THR A 1 28 ? 1.090  16.619 7.102  1.00 2.46  ? 28 THR A HB   1 
ATOM 541 H HG1  . THR A 1 28 ? 0.931  16.659 4.931  1.00 3.28  ? 28 THR A HG1  1 
ATOM 542 H HG21 . THR A 1 28 ? 2.374  18.534 6.209  1.00 4.24  ? 28 THR A HG21 1 
ATOM 543 H HG22 . THR A 1 28 ? 3.844  17.507 6.135  1.00 4.24  ? 28 THR A HG22 1 
ATOM 544 H HG23 . THR A 1 28 ? 3.096  17.891 7.721  1.00 4.24  ? 28 THR A HG23 1 
ATOM 545 N N    . TYR A 1 29 ? 1.615  13.121 6.447  1.00 1.81  ? 29 TYR A N    1 
ATOM 546 C CA   . TYR A 1 29 ? 0.683  12.006 6.638  1.00 2.09  ? 29 TYR A CA   1 
ATOM 547 C C    . TYR A 1 29 ? 1.098  11.099 7.795  1.00 1.98  ? 29 TYR A C    1 
ATOM 548 O O    . TYR A 1 29 ? 0.235  10.553 8.485  1.00 3.44  ? 29 TYR A O    1 
ATOM 549 C CB   . TYR A 1 29 ? 0.610  11.302 5.324  1.00 3.00  ? 29 TYR A CB   1 
ATOM 550 C CG   A TYR A 1 29 ? 0.080  9.859  5.257  0.36 2.22  ? 29 TYR A CG   1 
ATOM 551 C CG   B TYR A 1 29 ? -0.574 10.377 5.324  0.31 1.83  ? 29 TYR A CG   1 
ATOM 552 C CG   C TYR A 1 29 ? -0.126 9.896  5.414  0.33 5.29  ? 29 TYR A CG   1 
ATOM 553 C CD1  A TYR A 1 29 ? -1.270 9.619  5.525  0.36 2.53  ? 29 TYR A CD1  1 
ATOM 554 C CD1  B TYR A 1 29 ? -1.804 10.544 5.928  0.31 2.68  ? 29 TYR A CD1  1 
ATOM 555 C CD1  C TYR A 1 29 ? -1.474 9.767  5.525  0.33 6.05  ? 29 TYR A CD1  1 
ATOM 556 C CD2  A TYR A 1 29 ? 0.939  8.787  4.966  0.36 2.12  ? 29 TYR A CD2  1 
ATOM 557 C CD2  B TYR A 1 29 ? -0.364 9.249  4.564  0.31 8.57  ? 29 TYR A CD2  1 
ATOM 558 C CD2  C TYR A 1 29 ? 0.569  8.620  5.369  0.33 7.83  ? 29 TYR A CD2  1 
ATOM 559 C CE1  A TYR A 1 29 ? -1.759 8.287  5.481  0.36 2.69  ? 29 TYR A CE1  1 
ATOM 560 C CE1  B TYR A 1 29 ? -2.782 9.582  5.794  0.31 2.70  ? 29 TYR A CE1  1 
ATOM 561 C CE1  C TYR A 1 29 ? -2.209 8.565  5.593  0.33 5.76  ? 29 TYR A CE1  1 
ATOM 562 C CE2  A TYR A 1 29 ? 0.450  7.473  4.944  0.36 2.09  ? 29 TYR A CE2  1 
ATOM 563 C CE2  B TYR A 1 29 ? -1.342 8.324  4.429  0.31 10.63 ? 29 TYR A CE2  1 
ATOM 564 C CE2  C TYR A 1 29 ? -0.126 7.362  5.458  0.33 7.19  ? 29 TYR A CE2  1 
ATOM 565 C CZ   A TYR A 1 29 ? -0.900 7.233  5.212  0.36 2.14  ? 29 TYR A CZ   1 
ATOM 566 C CZ   B TYR A 1 29 ? -2.572 8.472  5.033  0.31 5.29  ? 29 TYR A CZ   1 
ATOM 567 C CZ   C TYR A 1 29 ? -1.474 7.381  5.570  0.33 6.65  ? 29 TYR A CZ   1 
ATOM 568 O OH   A TYR A 1 29 ? -1.390 5.956  5.212  0.36 2.52  ? 29 TYR A OH   1 
ATOM 569 O OH   B TYR A 1 29 ? -3.510 7.492  4.877  0.31 7.13  ? 29 TYR A OH   1 
ATOM 570 O OH   C TYR A 1 29 ? -2.251 6.252  5.660  0.33 7.72  ? 29 TYR A OH   1 
ATOM 571 H H    . TYR A 1 29 ? 2.187  13.164 5.617  1.00 2.17  ? 29 TYR A H    1 
ATOM 572 H HA   . TYR A 1 29 ? -0.310 12.421 6.863  1.00 2.50  ? 29 TYR A HA   1 
ATOM 573 H HB2  . TYR A 1 29 ? -0.017 11.913 4.659  1.00 3.68  ? 29 TYR A HB2  1 
ATOM 574 H HB3  . TYR A 1 29 ? 1.622  11.300 4.897  1.00 3.68  ? 29 TYR A HB3  1 
ATOM 575 H HD1  A TYR A 1 29 ? -1.945 10.451 5.769  0.36 3.68  ? 29 TYR A HD1  1 
ATOM 576 H HD1  B TYR A 1 29 ? -2.004 11.448 6.519  0.31 3.68  ? 29 TYR A HD1  1 
ATOM 577 H HD1  C TYR A 1 29 ? -2.054 10.699 5.568  0.33 3.68  ? 29 TYR A HD1  1 
ATOM 578 H HD2  A TYR A 1 29 ? 2.001  8.978  4.755  0.36 3.68  ? 29 TYR A HD2  1 
ATOM 579 H HD2  B TYR A 1 29 ? 0.603  9.099  4.063  0.31 3.68  ? 29 TYR A HD2  1 
ATOM 580 H HD2  C TYR A 1 29 ? 1.662  8.615  5.263  0.33 3.68  ? 29 TYR A HD2  1 
ATOM 581 H HE1  A TYR A 1 29 ? -2.826 8.091  5.660  0.36 3.68  ? 29 TYR A HE1  1 
ATOM 582 H HE1  B TYR A 1 29 ? -3.745 9.713  6.308  0.31 3.68  ? 29 TYR A HE1  1 
ATOM 583 H HE1  C TYR A 1 29 ? -3.306 8.562  5.659  0.33 3.68  ? 29 TYR A HE1  1 
ATOM 584 H HE2  A TYR A 1 29 ? 1.125  6.636  4.716  0.36 3.68  ? 29 TYR A HE2  1 
ATOM 585 H HE2  B TYR A 1 29 ? -1.151 7.429  3.821  0.31 3.68  ? 29 TYR A HE2  1 
ATOM 586 H HE2  C TYR A 1 29 ? 0.425  6.411  5.436  0.33 3.68  ? 29 TYR A HE2  1 
ATOM 587 H HH   A TYR A 1 29 ? -0.676 5.337  5.006  0.36 4.60  ? 29 TYR A HH   1 
ATOM 588 H HH   B TYR A 1 29 ? -4.307 7.726  5.372  0.31 4.60  ? 29 TYR A HH   1 
ATOM 589 H HH   C TYR A 1 29 ? -3.152 6.458  5.376  0.33 4.60  ? 29 TYR A HH   1 
ATOM 590 N N    . THR A 1 30 ? 2.412  10.896 7.976  1.00 1.83  ? 30 THR A N    1 
ATOM 591 C CA   . THR A 1 30 ? 2.926  9.885  8.890  1.00 2.32  ? 30 THR A CA   1 
ATOM 592 C C    . THR A 1 30 ? 3.531  10.416 10.185 1.00 2.73  ? 30 THR A C    1 
ATOM 593 O O    . THR A 1 30 ? 3.704  9.609  11.108 1.00 4.05  ? 30 THR A O    1 
ATOM 594 C CB   . THR A 1 30 ? 4.031  9.054  8.197  1.00 3.05  ? 30 THR A CB   1 
ATOM 595 O OG1  . THR A 1 30 ? 5.123  9.910  7.843  1.00 2.66  ? 30 THR A OG1  1 
ATOM 596 C CG2  . THR A 1 30 ? 3.499  8.284  7.008  1.00 4.52  ? 30 THR A CG2  1 
ATOM 597 H H    . THR A 1 30 ? 3.067  11.463 7.460  1.00 2.20  ? 30 THR A H    1 
ATOM 598 H HA   . THR A 1 30 ? 2.101  9.207  9.151  1.00 2.77  ? 30 THR A HA   1 
ATOM 599 H HB   . THR A 1 30 ? 4.405  8.323  8.928  1.00 3.68  ? 30 THR A HB   1 
ATOM 600 H HG1  . THR A 1 30 ? 4.859  10.481 7.108  1.00 3.93  ? 30 THR A HG1  1 
ATOM 601 H HG21 . THR A 1 30 ? 4.315  7.705  6.553  1.00 6.77  ? 30 THR A HG21 1 
ATOM 602 H HG22 . THR A 1 30 ? 3.091  8.987  6.269  1.00 6.77  ? 30 THR A HG22 1 
ATOM 603 H HG23 . THR A 1 30 ? 2.706  7.600  7.340  1.00 6.77  ? 30 THR A HG23 1 
ATOM 604 N N    . GLY A 1 31 ? 3.931  11.687 10.203 1.00 2.56  ? 31 GLY A N    1 
ATOM 605 C CA   . GLY A 1 31 ? 4.732  12.209 11.290 1.00 3.13  ? 31 GLY A CA   1 
ATOM 606 C C    . GLY A 1 31 ? 6.229  12.148 11.039 1.00 2.12  ? 31 GLY A C    1 
ATOM 607 O O    . GLY A 1 31 ? 6.995  12.658 11.864 1.00 2.49  ? 31 GLY A O    1 
ATOM 608 H H    . GLY A 1 31 ? 3.671  12.298 9.443  1.00 3.08  ? 31 GLY A H    1 
ATOM 609 H HA2  . GLY A 1 31 ? 4.446  13.255 11.469 1.00 3.72  ? 31 GLY A HA2  1 
ATOM 610 H HA3  . GLY A 1 31 ? 4.503  11.640 12.202 1.00 3.72  ? 31 GLY A HA3  1 
ATOM 611 N N    . CYS A 1 32 ? 6.670  11.511 9.952  1.00 1.96  ? 32 CYS A N    1 
ATOM 612 C CA   . CYS A 1 32 ? 8.069  11.595 9.568  1.00 1.82  ? 32 CYS A CA   1 
ATOM 613 C C    . CYS A 1 32 ? 8.384  13.045 9.130  1.00 1.88  ? 32 CYS A C    1 
ATOM 614 O O    . CYS A 1 32 ? 7.488  13.854 8.918  1.00 2.55  ? 32 CYS A O    1 
ATOM 615 C CB   . CYS A 1 32 ? 8.382  10.621 8.435  1.00 1.92  ? 32 CYS A CB   1 
ATOM 616 S SG   . CYS A 1 32 ? 8.012  8.869  8.821  1.00 2.05  ? 32 CYS A SG   1 
ATOM 617 H H    . CYS A 1 32 ? 6.029  10.967 9.394  1.00 2.35  ? 32 CYS A H    1 
ATOM 618 H HA   . CYS A 1 32 ? 8.693  11.342 10.437 1.00 2.18  ? 32 CYS A HA   1 
ATOM 619 H HB2  . CYS A 1 32 ? 7.803  10.915 7.548  1.00 2.31  ? 32 CYS A HB2  1 
ATOM 620 H HB3  . CYS A 1 32 ? 9.447  10.708 8.181  1.00 2.31  ? 32 CYS A HB3  1 
ATOM 621 N N    . ILE A 1 33 ? 9.688  13.311 8.988  1.00 2.20  ? 33 ILE A N    1 
ATOM 622 C CA   . ILE A 1 33 ? 10.176 14.645 8.666  1.00 2.19  ? 33 ILE A CA   1 
ATOM 623 C C    . ILE A 1 33 ? 11.242 14.531 7.578  1.00 2.20  ? 33 ILE A C    1 
ATOM 624 O O    . ILE A 1 33 ? 11.868 13.485 7.382  1.00 2.85  ? 33 ILE A O    1 
ATOM 625 C CB   . ILE A 1 33 ? 10.748 15.355 9.917  1.00 2.70  ? 33 ILE A CB   1 
ATOM 626 C CG1  . ILE A 1 33 ? 11.996 14.655 10.484 1.00 3.08  ? 33 ILE A CG1  1 
ATOM 627 C CG2  . ILE A 1 33 ? 9.654  15.480 10.971 1.00 3.59  ? 33 ILE A CG2  1 
ATOM 628 C CD1  . ILE A 1 33 ? 12.693 15.430 11.579 1.00 4.51  ? 33 ILE A CD1  1 
ATOM 629 H H    . ILE A 1 33 ? 10.355 12.563 9.108  1.00 2.63  ? 33 ILE A H    1 
ATOM 630 H HA   . ILE A 1 33 ? 9.337  15.241 8.279  1.00 2.63  ? 33 ILE A HA   1 
ATOM 631 H HB   . ILE A 1 33 ? 11.042 16.371 9.619  1.00 3.24  ? 33 ILE A HB   1 
ATOM 632 H HG12 . ILE A 1 33 ? 11.700 13.673 10.880 1.00 3.73  ? 33 ILE A HG12 1 
ATOM 633 H HG13 . ILE A 1 33 ? 12.707 14.483 9.665  1.00 3.73  ? 33 ILE A HG13 1 
ATOM 634 H HG21 . ILE A 1 33 ? 8.779  15.981 10.533 1.00 5.36  ? 33 ILE A HG21 1 
ATOM 635 H HG22 . ILE A 1 33 ? 10.028 16.071 11.819 1.00 5.36  ? 33 ILE A HG22 1 
ATOM 636 H HG23 . ILE A 1 33 ? 9.366  14.479 11.321 1.00 5.36  ? 33 ILE A HG23 1 
ATOM 637 H HD11 . ILE A 1 33 ? 13.561 14.857 11.937 1.00 6.68  ? 33 ILE A HD11 1 
ATOM 638 H HD12 . ILE A 1 33 ? 11.996 15.596 12.412 1.00 6.68  ? 33 ILE A HD12 1 
ATOM 639 H HD13 . ILE A 1 33 ? 13.031 16.398 11.185 1.00 6.68  ? 33 ILE A HD13 1 
ATOM 640 N N    . ILE A 1 34 ? 11.452 15.662 6.905  1.00 2.63  ? 34 ILE A N    1 
ATOM 641 C CA   . ILE A 1 34 ? 12.511 15.815 5.919  1.00 2.58  ? 34 ILE A CA   1 
ATOM 642 C C    . ILE A 1 34 ? 13.505 16.814 6.473  1.00 2.65  ? 34 ILE A C    1 
ATOM 643 O O    . ILE A 1 34 ? 13.103 17.913 6.899  1.00 3.64  ? 34 ILE A O    1 
ATOM 644 C CB   A ILE A 1 34 ? 11.943 16.410 4.601  0.77 2.58  ? 34 ILE A CB   1 
ATOM 645 C CB   B ILE A 1 34 ? 11.930 15.960 4.530  0.23 2.82  ? 34 ILE A CB   1 
ATOM 646 C CG1  A ILE A 1 34 ? 10.907 15.505 3.988  0.77 3.88  ? 34 ILE A CG1  1 
ATOM 647 C CG1  B ILE A 1 34 ? 10.646 15.066 4.227  0.23 3.42  ? 34 ILE A CG1  1 
ATOM 648 C CG2  A ILE A 1 34 ? 13.188 16.567 3.597  0.77 4.54  ? 34 ILE A CG2  1 
ATOM 649 C CG2  B ILE A 1 34 ? 12.953 15.674 3.361  0.23 5.02  ? 34 ILE A CG2  1 
ATOM 650 C CD1  A ILE A 1 34 ? 10.214 16.126 2.774  0.77 4.86  ? 34 ILE A CD1  1 
ATOM 651 C CD1  B ILE A 1 34 ? 10.915 13.658 4.166  0.23 4.90  ? 34 ILE A CD1  1 
ATOM 652 H H    . ILE A 1 34 ? 10.850 16.457 7.091  1.00 3.16  ? 34 ILE A H    1 
ATOM 653 H HA   . ILE A 1 34 ? 12.999 14.860 5.732  1.00 3.11  ? 34 ILE A HA   1 
ATOM 654 H HB   A ILE A 1 34 ? 11.546 17.419 4.767  0.77 3.18  ? 34 ILE A HB   1 
ATOM 655 H HB   B ILE A 1 34 ? 11.594 17.042 4.417  0.23 5.82  ? 34 ILE A HB   1 
ATOM 656 H HG12 A ILE A 1 34 ? 11.379 14.558 3.690  0.77 4.67  ? 34 ILE A HG12 1 
ATOM 657 H HG12 B ILE A 1 34 ? 10.000 15.400 4.720  0.23 5.82  ? 34 ILE A HG12 1 
ATOM 658 H HG13 A ILE A 1 34 ? 10.168 15.285 4.769  0.77 4.67  ? 34 ILE A HG13 1 
ATOM 659 H HG13 B ILE A 1 34 ? 10.570 15.490 3.330  0.23 5.82  ? 34 ILE A HG13 1 
ATOM 660 H HG21 A ILE A 1 34 ? 13.924 17.239 4.042  0.77 6.79  ? 34 ILE A HG21 1 
ATOM 661 H HG21 B ILE A 1 34 ? 12.468 16.057 2.467  0.23 7.28  ? 34 ILE A HG21 1 
ATOM 662 H HG22 A ILE A 1 34 ? 12.804 17.021 2.656  0.77 6.79  ? 34 ILE A HG22 1 
ATOM 663 H HG22 B ILE A 1 34 ? 13.188 14.712 3.412  0.23 7.28  ? 34 ILE A HG22 1 
ATOM 664 H HG23 A ILE A 1 34 ? 13.602 15.595 3.398  0.77 6.79  ? 34 ILE A HG23 1 
ATOM 665 H HG23 B ILE A 1 34 ? 13.798 16.386 3.626  0.23 7.28  ? 34 ILE A HG23 1 
ATOM 666 H HD11 A ILE A 1 34 ? 9.436  15.451 2.406  0.77 7.28  ? 34 ILE A HD11 1 
ATOM 667 H HD11 B ILE A 1 34 ? 9.905  13.064 4.008  0.23 7.28  ? 34 ILE A HD11 1 
ATOM 668 H HD12 A ILE A 1 34 ? 10.947 16.322 1.983  0.77 7.28  ? 34 ILE A HD12 1 
ATOM 669 H HD12 B ILE A 1 34 ? 11.310 13.266 5.107  0.23 7.28  ? 34 ILE A HD12 1 
ATOM 670 H HD13 A ILE A 1 34 ? 9.746  17.087 3.076  0.77 7.28  ? 34 ILE A HD13 1 
ATOM 671 H HD13 B ILE A 1 34 ? 11.540 13.357 3.329  0.23 7.28  ? 34 ILE A HD13 1 
ATOM 672 N N    . ILE A 1 35 ? 14.790 16.458 6.442  1.00 2.97  ? 35 ILE A N    1 
ATOM 673 C CA   . ILE A 1 35 ? 15.847 17.376 6.893  1.00 3.14  ? 35 ILE A CA   1 
ATOM 674 C C    . ILE A 1 35 ? 16.855 17.522 5.750  1.00 3.18  ? 35 ILE A C    1 
ATOM 675 O O    . ILE A 1 35 ? 17.024 16.622 4.923  1.00 3.74  ? 35 ILE A O    1 
ATOM 676 C CB   . ILE A 1 35 ? 16.545 16.890 8.176  1.00 4.30  ? 35 ILE A CB   1 
ATOM 677 C CG1  . ILE A 1 35 ? 17.227 15.531 7.987  1.00 4.97  ? 35 ILE A CG1  1 
ATOM 678 C CG2  . ILE A 1 35 ? 15.532 16.851 9.299  1.00 6.65  ? 35 ILE A CG2  1 
ATOM 679 C CD1  . ILE A 1 35 ? 18.146 15.152 9.138  1.00 7.82  ? 35 ILE A CD1  1 
ATOM 680 H H    . ILE A 1 35 ? 15.032 15.548 6.123  1.00 3.56  ? 35 ILE A H    1 
ATOM 681 H HA   . ILE A 1 35 ? 15.402 18.361 7.092  1.00 3.77  ? 35 ILE A HA   1 
ATOM 682 H HB   . ILE A 1 35 ? 17.318 17.624 8.441  1.00 5.14  ? 35 ILE A HB   1 
ATOM 683 H HG12 . ILE A 1 35 ? 16.455 14.757 7.878  1.00 6.02  ? 35 ILE A HG12 1 
ATOM 684 H HG13 . ILE A 1 35 ? 17.812 15.553 7.057  1.00 6.02  ? 35 ILE A HG13 1 
ATOM 685 H HG21 . ILE A 1 35 ? 15.093 17.849 9.432  1.00 9.79  ? 35 ILE A HG21 1 
ATOM 686 H HG22 . ILE A 1 35 ? 16.028 16.541 10.230 1.00 9.79  ? 35 ILE A HG22 1 
ATOM 687 H HG23 . ILE A 1 35 ? 14.738 16.132 9.051  1.00 9.79  ? 35 ILE A HG23 1 
ATOM 688 H HD11 . ILE A 1 35 ? 18.613 14.179 8.930  1.00 11.67 ? 35 ILE A HD11 1 
ATOM 689 H HD12 . ILE A 1 35 ? 17.562 15.087 10.067 1.00 11.67 ? 35 ILE A HD12 1 
ATOM 690 H HD13 . ILE A 1 35 ? 18.928 15.917 9.251  1.00 11.67 ? 35 ILE A HD13 1 
ATOM 691 N N    . PRO A 1 36 ? 17.593 18.645 5.733  1.00 3.57  ? 36 PRO A N    1 
ATOM 692 C CA   . PRO A 1 36 ? 18.581 18.845 4.683  1.00 3.77  ? 36 PRO A CA   1 
ATOM 693 C C    . PRO A 1 36 ? 19.866 18.079 4.953  1.00 4.27  ? 36 PRO A C    1 
ATOM 694 O O    . PRO A 1 36 ? 20.605 17.835 3.982  1.00 6.26  ? 36 PRO A O    1 
ATOM 695 C CB   A PRO A 1 36 ? 18.725 20.367 4.596  0.68 4.58  ? 36 PRO A CB   1 
ATOM 696 C CB   B PRO A 1 36 ? 19.047 20.307 4.847  0.32 7.48  ? 36 PRO A CB   1 
ATOM 697 C CG   A PRO A 1 36 ? 18.403 20.829 6.030  0.68 4.64  ? 36 PRO A CG   1 
ATOM 698 C CG   B PRO A 1 36 ? 18.192 20.880 5.853  0.32 7.85  ? 36 PRO A CG   1 
ATOM 699 C CD   . PRO A 1 36 ? 17.286 19.902 6.471  1.00 4.70  ? 36 PRO A CD   1 
ATOM 700 H HA   . PRO A 1 36 ? 18.154 18.485 3.736  1.00 4.52  ? 36 PRO A HA   1 
ATOM 701 H HB2  A PRO A 1 36 ? 19.746 20.653 4.307  0.68 5.43  ? 36 PRO A HB2  1 
ATOM 702 H HB2  B PRO A 1 36 ? 20.098 20.345 5.166  0.32 8.94  ? 36 PRO A HB2  1 
ATOM 703 H HB3  A PRO A 1 36 ? 18.015 20.792 3.873  0.68 5.43  ? 36 PRO A HB3  1 
ATOM 704 H HB3  B PRO A 1 36 ? 18.947 20.854 3.898  0.32 8.94  ? 36 PRO A HB3  1 
ATOM 705 H HG2  A PRO A 1 36 ? 19.281 20.726 6.683  0.68 5.53  ? 36 PRO A HG2  1 
ATOM 706 H HG2  B PRO A 1 36 ? 18.817 21.332 6.637  0.32 9.50  ? 36 PRO A HG2  1 
ATOM 707 H HG3  A PRO A 1 36 ? 18.072 21.877 6.041  0.68 5.53  ? 36 PRO A HG3  1 
ATOM 708 H HG3  B PRO A 1 36 ? 17.594 21.682 5.399  0.32 9.50  ? 36 PRO A HG3  1 
ATOM 709 H HD2  . PRO A 1 36 ? 17.309 19.741 7.558  1.00 5.61  ? 36 PRO A HD2  1 
ATOM 710 H HD3  . PRO A 1 36 ? 16.302 20.301 6.186  1.00 5.61  ? 36 PRO A HD3  1 
ATOM 711 N N    . GLY A 1 37 ? 20.154 17.799 6.202  1.00 4.59  ? 37 GLY A N    1 
ATOM 712 C CA   . GLY A 1 37 ? 21.334 17.013 6.608  1.00 6.65  ? 37 GLY A CA   1 
ATOM 713 C C    . GLY A 1 37 ? 21.082 15.528 6.415  1.00 5.02  ? 37 GLY A C    1 
ATOM 714 O O    . GLY A 1 37 ? 20.097 15.097 5.840  1.00 6.64  ? 37 GLY A O    1 
ATOM 715 H H    . GLY A 1 37 ? 19.534 18.130 6.933  1.00 5.48  ? 37 GLY A H    1 
ATOM 716 H HA2  . GLY A 1 37 ? 22.187 17.355 5.979  1.00 7.83  ? 37 GLY A HA2  1 
ATOM 717 H HA3  . GLY A 1 37 ? 21.574 17.256 7.647  1.00 7.83  ? 37 GLY A HA3  1 
ATOM 718 N N    . ALA A 1 38 ? 22.008 14.746 6.971  1.00 4.34  ? 38 ALA A N    1 
ATOM 719 C CA   . ALA A 1 38 ? 21.995 13.320 6.837  1.00 4.98  ? 38 ALA A CA   1 
ATOM 720 C C    . ALA A 1 38 ? 21.843 12.609 8.193  1.00 5.36  ? 38 ALA A C    1 
ATOM 721 O O    . ALA A 1 38 ? 21.806 11.376 8.221  1.00 7.76  ? 38 ALA A O    1 
ATOM 722 C CB   . ALA A 1 38 ? 23.235 12.802 6.109  1.00 6.76  ? 38 ALA A CB   1 
ATOM 723 H H    . ALA A 1 38 ? 22.755 15.183 7.494  1.00 5.19  ? 38 ALA A H    1 
ATOM 724 H HA   . ALA A 1 38 ? 21.120 13.055 6.227  1.00 5.95  ? 38 ALA A HA   1 
ATOM 725 H HB1  . ALA A 1 38 ? 23.289 13.257 5.110  1.00 9.94  ? 38 ALA A HB1  1 
ATOM 726 H HB2  . ALA A 1 38 ? 23.172 11.710 6.011  1.00 9.94  ? 38 ALA A HB2  1 
ATOM 727 H HB3  . ALA A 1 38 ? 24.134 13.068 6.682  1.00 9.94  ? 38 ALA A HB3  1 
ATOM 728 N N    . THR A 1 39 ? 21.787 13.377 9.290  1.00 4.88  ? 39 THR A N    1 
ATOM 729 C CA   . THR A 1 39 ? 21.840 12.801 10.610 1.00 5.83  ? 39 THR A CA   1 
ATOM 730 C C    . THR A 1 39 ? 20.535 13.026 11.330 1.00 4.95  ? 39 THR A C    1 
ATOM 731 O O    . THR A 1 39 ? 20.250 14.149 11.772 1.00 6.84  ? 39 THR A O    1 
ATOM 732 C CB   A THR A 1 39 ? 23.123 13.277 11.318 0.57 7.03  ? 39 THR A CB   1 
ATOM 733 C CB   B THR A 1 39 ? 22.850 13.578 11.475 0.43 5.67  ? 39 THR A CB   1 
ATOM 734 O OG1  A THR A 1 39 ? 24.242 13.046 10.381 0.57 5.41  ? 39 THR A OG1  1 
ATOM 735 O OG1  B THR A 1 39 ? 24.173 13.586 10.841 0.43 3.62  ? 39 THR A OG1  1 
ATOM 736 C CG2  A THR A 1 39 ? 23.351 12.187 12.361 0.57 6.86  ? 39 THR A CG2  1 
ATOM 737 C CG2  B THR A 1 39 ? 23.191 12.939 12.903 0.43 5.02  ? 39 THR A CG2  1 
ATOM 738 H H    . THR A 1 39 ? 21.706 14.378 9.190  1.00 5.83  ? 39 THR A H    1 
ATOM 739 H HA   . THR A 1 39 ? 21.940 11.715 10.475 1.00 6.89  ? 39 THR A HA   1 
ATOM 740 H HB   B THR A 1 39 ? 22.501 14.611 11.609 0.43 6.13  ? 39 THR A HB   1 
ATOM 741 H HG21 B THR A 1 39 ? 23.929 13.568 13.419 0.43 7.66  ? 39 THR A HG21 1 
ATOM 742 H HG22 B THR A 1 39 ? 23.602 11.930 12.764 0.43 7.66  ? 39 THR A HG22 1 
ATOM 743 H HG23 B THR A 1 39 ? 22.274 12.881 13.506 0.43 7.66  ? 39 THR A HG23 1 
ATOM 744 N N    . CYS A 1 40 ? 19.748 11.982 11.477 1.00 4.08  ? 40 CYS A N    1 
ATOM 745 C CA   . CYS A 1 40 ? 18.460 12.120 12.139 1.00 3.64  ? 40 CYS A CA   1 
ATOM 746 C C    . CYS A 1 40 ? 18.660 12.202 13.669 1.00 3.83  ? 40 CYS A C    1 
ATOM 747 O O    . CYS A 1 40 ? 19.515 11.523 14.227 1.00 4.96  ? 40 CYS A O    1 
ATOM 748 C CB   . CYS A 1 40 ? 17.591 10.914 11.825 1.00 3.70  ? 40 CYS A CB   1 
ATOM 749 S SG   . CYS A 1 40 ? 17.124 10.807 10.067 1.00 4.08  ? 40 CYS A SG   1 
ATOM 750 H H    . CYS A 1 40 ? 20.039 11.081 11.128 1.00 4.91  ? 40 CYS A H    1 
ATOM 751 H HA   . CYS A 1 40 ? 17.962 13.033 11.784 1.00 4.36  ? 40 CYS A HA   1 
ATOM 752 H HB2  . CYS A 1 40 ? 18.133 10.000 12.107 1.00 4.44  ? 40 CYS A HB2  1 
ATOM 753 H HB3  . CYS A 1 40 ? 16.678 10.963 12.435 1.00 4.44  ? 40 CYS A HB3  1 
ATOM 754 N N    . PRO A 1 41 ? 17.847 13.009 14.329 1.00 4.47  ? 41 PRO A N    1 
ATOM 755 C CA   . PRO A 1 41 ? 17.975 13.139 15.787 1.00 4.95  ? 41 PRO A CA   1 
ATOM 756 C C    . PRO A 1 41 ? 17.355 11.965 16.530 1.00 4.16  ? 41 PRO A C    1 
ATOM 757 O O    . PRO A 1 41 ? 16.627 11.147 15.969 1.00 4.00  ? 41 PRO A O    1 
ATOM 758 C CB   . PRO A 1 41 ? 17.215 14.451 16.070 1.00 6.44  ? 41 PRO A CB   1 
ATOM 759 C CG   . PRO A 1 41 ? 16.102 14.430 15.016 1.00 5.94  ? 41 PRO A CG   1 
ATOM 760 C CD   . PRO A 1 41 ? 16.799 13.881 13.768 1.00 5.16  ? 41 PRO A CD   1 
ATOM 761 H HA   . PRO A 1 41 ? 19.033 13.246 16.065 1.00 5.97  ? 41 PRO A HA   1 
ATOM 762 H HB2  . PRO A 1 41 ? 16.800 14.459 17.088 1.00 7.65  ? 41 PRO A HB2  1 
ATOM 763 H HB3  . PRO A 1 41 ? 17.869 15.325 15.941 1.00 7.65  ? 41 PRO A HB3  1 
ATOM 764 H HG2  . PRO A 1 41 ? 15.277 13.774 15.328 1.00 7.13  ? 41 PRO A HG2  1 
ATOM 765 H HG3  . PRO A 1 41 ? 15.709 15.440 14.837 1.00 7.13  ? 41 PRO A HG3  1 
ATOM 766 H HD2  . PRO A 1 41 ? 16.100 13.309 13.143 1.00 6.20  ? 41 PRO A HD2  1 
ATOM 767 H HD3  . PRO A 1 41 ? 17.236 14.692 13.169 1.00 6.20  ? 41 PRO A HD3  1 
ATOM 768 N N    . GLY A 1 42 ? 17.643 11.915 17.853 1.00 4.91  ? 42 GLY A N    1 
ATOM 769 C CA   . GLY A 1 42 ? 17.226 10.779 18.683 1.00 5.06  ? 42 GLY A CA   1 
ATOM 770 C C    . GLY A 1 42 ? 15.746 10.584 18.832 1.00 4.15  ? 42 GLY A C    1 
ATOM 771 O O    . GLY A 1 42 ? 15.331 9.485  19.187 1.00 6.31  ? 42 GLY A O    1 
ATOM 772 H H    . GLY A 1 42 ? 18.156 12.674 18.276 1.00 5.91  ? 42 GLY A H    1 
ATOM 773 H HA2  . GLY A 1 42 ? 17.653 9.863  18.253 1.00 6.06  ? 42 GLY A HA2  1 
ATOM 774 H HA3  . GLY A 1 42 ? 17.660 10.906 19.684 1.00 6.06  ? 42 GLY A HA3  1 
ATOM 775 N N    . ASP A 1 43 ? 14.940 11.626 18.615 1.00 3.30  ? 43 ASP A N    1 
ATOM 776 C CA   . ASP A 1 43 ? 13.491 11.518 18.676 1.00 3.12  ? 43 ASP A CA   1 
ATOM 777 C C    . ASP A 1 43 ? 12.866 11.265 17.292 1.00 2.37  ? 43 ASP A C    1 
ATOM 778 O O    . ASP A 1 43 ? 11.637 11.131 17.212 1.00 2.79  ? 43 ASP A O    1 
ATOM 779 C CB   A ASP A 1 43 ? 13.091 12.931 19.136 0.25 3.47  ? 43 ASP A CB   1 
ATOM 780 C CB   B ASP A 1 43 ? 12.802 12.630 19.421 0.75 2.76  ? 43 ASP A CB   1 
ATOM 781 C CG   A ASP A 1 43 ? 13.560 14.348 18.472 0.25 3.47  ? 43 ASP A CG   1 
ATOM 782 C CG   B ASP A 1 43 ? 13.085 14.014 18.859 0.75 2.63  ? 43 ASP A CG   1 
ATOM 783 O OD1  A ASP A 1 43 ? 14.415 14.363 17.612 0.25 4.15  ? 43 ASP A OD1  1 
ATOM 784 O OD1  B ASP A 1 43 ? 14.068 14.164 18.085 0.75 3.64  ? 43 ASP A OD1  1 
ATOM 785 O OD2  A ASP A 1 43 ? 12.986 15.459 18.868 0.25 5.01  ? 43 ASP A OD2  1 
ATOM 786 O OD2  B ASP A 1 43 ? 12.311 14.944 19.211 0.75 3.43  ? 43 ASP A OD2  1 
ATOM 787 H H    . ASP A 1 43 ? 15.352 12.521 18.399 1.00 3.95  ? 43 ASP A H    1 
ATOM 788 H HA   . ASP A 1 43 ? 13.177 10.756 19.403 1.00 3.76  ? 43 ASP A HA   1 
ATOM 789 H HB2  A ASP A 1 43 ? 11.992 12.947 19.118 0.25 3.76  ? 43 ASP A HB2  1 
ATOM 790 H HB2  B ASP A 1 43 ? 11.717 12.453 19.397 0.75 3.36  ? 43 ASP A HB2  1 
ATOM 791 H HB3  A ASP A 1 43 ? 13.380 12.990 20.194 0.25 3.76  ? 43 ASP A HB3  1 
ATOM 792 H HB3  B ASP A 1 43 ? 13.121 12.603 20.473 0.75 3.36  ? 43 ASP A HB3  1 
ATOM 793 N N    . TYR A 1 44 ? 13.711 11.175 16.260 1.00 2.18  ? 44 TYR A N    1 
ATOM 794 C CA   . TYR A 1 44 ? 13.267 10.722 14.926 1.00 1.98  ? 44 TYR A CA   1 
ATOM 795 C C    . TYR A 1 44 ? 14.251 9.661  14.439 1.00 2.25  ? 44 TYR A C    1 
ATOM 796 O O    . TYR A 1 44 ? 14.931 9.812  13.426 1.00 2.78  ? 44 TYR A O    1 
ATOM 797 C CB   . TYR A 1 44 ? 13.132 11.883 13.924 1.00 2.40  ? 44 TYR A CB   1 
ATOM 798 C CG   . TYR A 1 44 ? 11.978 12.797 14.251 1.00 2.26  ? 44 TYR A CG   1 
ATOM 799 C CD1  . TYR A 1 44 ? 12.083 13.835 15.179 1.00 2.62  ? 44 TYR A CD1  1 
ATOM 800 C CD2  . TYR A 1 44 ? 10.765 12.585 13.608 1.00 2.35  ? 44 TYR A CD2  1 
ATOM 801 C CE1  . TYR A 1 44 ? 10.989 14.643 15.462 1.00 2.71  ? 44 TYR A CE1  1 
ATOM 802 C CE2  . TYR A 1 44 ? 9.649  13.380 13.883 1.00 2.41  ? 44 TYR A CE2  1 
ATOM 803 C CZ   . TYR A 1 44 ? 9.770  14.410 14.819 1.00 2.30  ? 44 TYR A CZ   1 
ATOM 804 O OH   . TYR A 1 44 ? 8.716  15.223 15.106 1.00 2.78  ? 44 TYR A OH   1 
ATOM 805 H H    . TYR A 1 44 ? 14.672 11.391 16.410 1.00 2.60  ? 44 TYR A H    1 
ATOM 806 H HA   . TYR A 1 44 ? 12.279 10.275 15.025 1.00 2.38  ? 44 TYR A HA   1 
ATOM 807 H HB2  . TYR A 1 44 ? 14.063 12.462 13.920 1.00 2.87  ? 44 TYR A HB2  1 
ATOM 808 H HB3  . TYR A 1 44 ? 12.987 11.459 12.924 1.00 2.87  ? 44 TYR A HB3  1 
ATOM 809 H HD1  . TYR A 1 44 ? 13.039 14.015 15.690 1.00 3.16  ? 44 TYR A HD1  1 
ATOM 810 H HD2  . TYR A 1 44 ? 10.682 11.777 12.868 1.00 2.81  ? 44 TYR A HD2  1 
ATOM 811 H HE1  . TYR A 1 44 ? 11.081 15.462 16.189 1.00 3.27  ? 44 TYR A HE1  1 
ATOM 812 H HE2  . TYR A 1 44 ? 8.693  13.197 13.372 1.00 2.90  ? 44 TYR A HE2  1 
ATOM 813 H HH   . TYR A 1 44 ? 7.946  14.945 14.590 1.00 4.17  ? 44 TYR A HH   1 
ATOM 814 N N    . ALA A 1 45 ? 14.353 8.612  15.274 1.00 2.25  ? 45 ALA A N    1 
ATOM 815 C CA   . ALA A 1 45 ? 15.411 7.633  15.171 1.00 2.49  ? 45 ALA A CA   1 
ATOM 816 C C    . ALA A 1 45 ? 15.176 6.504  14.196 1.00 2.46  ? 45 ALA A C    1 
ATOM 817 O O    . ALA A 1 45 ? 16.091 5.695  13.991 1.00 3.45  ? 45 ALA A O    1 
ATOM 818 C CB   . ALA A 1 45 ? 15.631 7.055  16.574 1.00 3.41  ? 45 ALA A CB   1 
ATOM 819 H H    . ALA A 1 45 ? 13.657 8.499  15.996 1.00 2.69  ? 45 ALA A H    1 
ATOM 820 H HA   . ALA A 1 45 ? 16.330 8.156  14.871 1.00 2.99  ? 45 ALA A HA   1 
ATOM 821 H HB1  . ALA A 1 45 ? 15.811 7.874  17.284 1.00 5.14  ? 45 ALA A HB1  1 
ATOM 822 H HB2  . ALA A 1 45 ? 16.501 6.383  16.561 1.00 5.14  ? 45 ALA A HB2  1 
ATOM 823 H HB3  . ALA A 1 45 ? 14.739 6.493  16.883 1.00 5.14  ? 45 ALA A HB3  1 
ATOM 824 N N    . ASN A 1 46 ? 13.968 6.428  13.644 1.00 2.37  ? 46 ASN A N    1 
ATOM 825 C CA   . ASN A 1 46 ? 13.545 5.347  12.780 1.00 2.48  ? 46 ASN A CA   1 
ATOM 826 C C    . ASN A 1 46 ? 13.314 5.798  11.331 1.00 2.63  ? 46 ASN A C    1 
ATOM 827 O O    . ASN A 1 46 ? 13.722 6.914  10.977 1.00 2.76  ? 46 ASN A O    1 
ATOM 828 C CB   . ASN A 1 46 ? 12.289 4.685  13.379 1.00 3.21  ? 46 ASN A CB   1 
ATOM 829 C CG   A ASN A 1 46 ? 12.552 4.058  14.708 0.57 3.22  ? 46 ASN A CG   1 
ATOM 830 C CG   B ASN A 1 46 ? 12.511 4.381  14.835 0.43 4.18  ? 46 ASN A CG   1 
ATOM 831 O OD1  A ASN A 1 46 ? 11.884 4.464  15.644 0.57 4.43  ? 46 ASN A OD1  1 
ATOM 832 O OD1  B ASN A 1 46 ? 11.976 5.015  15.832 0.43 6.89  ? 46 ASN A OD1  1 
ATOM 833 N ND2  A ASN A 1 46 ? 13.527 3.162  14.799 0.57 4.29  ? 46 ASN A ND2  1 
ATOM 834 N ND2  B ASN A 1 46 ? 13.361 3.391  15.159 0.43 6.66  ? 46 ASN A ND2  1 
ATOM 835 O OXT  . ASN A 1 46 ? 12.720 4.982  10.590 1.00 3.55  ? 46 ASN A OXT  1 
ATOM 836 H H    . ASN A 1 46 ? 13.308 7.167  13.839 1.00 2.84  ? 46 ASN A H    1 
ATOM 837 H HA   . ASN A 1 46 ? 14.347 4.595  12.771 1.00 2.97  ? 46 ASN A HA   1 
ATOM 838 H HB2  . ASN A 1 46 ? 11.501 5.442  13.488 1.00 3.85  ? 46 ASN A HB2  1 
ATOM 839 H HB3  . ASN A 1 46 ? 11.923 3.915  12.684 1.00 3.85  ? 46 ASN A HB3  1 
ATOM 840 H HD21 A ASN A 1 46 ? 13.764 2.762  15.695 0.57 5.14  ? 46 ASN A HD21 1 
ATOM 841 H HD21 B ASN A 1 46 ? 13.547 3.183  16.129 0.43 7.99  ? 46 ASN A HD21 1 
ATOM 842 H HD22 A ASN A 1 46 ? 14.032 2.880  13.972 0.57 5.14  ? 46 ASN A HD22 1 
ATOM 843 H HD22 B ASN A 1 46 ? 13.813 2.856  14.433 0.43 7.99  ? 46 ASN A HD22 1 
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