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Merge branch 'main' of https://github.com/aqlaboratory/openfold

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data_4I6P
#
_entry.id 4I6P
#
_audit_conform.dict_name mmcif_pdbx.dic
_audit_conform.dict_version 5.287
_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
#
loop_
_database_2.database_id
_database_2.database_code
PDB 4I6P
RCSB RCSB076372
WWPDB D_1000076372
#
_pdbx_database_related.db_name PDB
_pdbx_database_related.db_id 3ZEE
_pdbx_database_related.details 'Structure of helical assembly'
_pdbx_database_related.content_type unspecified
#
_pdbx_database_status.status_code REL
_pdbx_database_status.entry_id 4I6P
_pdbx_database_status.recvd_initial_deposition_date 2012-11-29
_pdbx_database_status.deposit_site RCSB
_pdbx_database_status.process_site RCSB
_pdbx_database_status.status_code_sf REL
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.SG_entry ?
_pdbx_database_status.status_code_cs ?
_pdbx_database_status.methods_development_category ?
_pdbx_database_status.pdb_format_compatible Y
#
loop_
_audit_author.name
_audit_author.pdbx_ordinal
'Wang, W.' 1
'Gao, F.' 2
'Gong, W.' 3
'Sun, F.' 4
'Feng, W.' 5
#
_citation.id primary
_citation.title 'Structural insights into the intrinsic self-assembly of par-3 N-terminal domain.'
_citation.journal_abbrev Structure
_citation.journal_volume 21
_citation.page_first 997
_citation.page_last 1006
_citation.year 2013
_citation.journal_id_ASTM STRUE6
_citation.country UK
_citation.journal_id_ISSN 0969-2126
_citation.journal_id_CSD 2005
_citation.book_publisher ?
_citation.pdbx_database_id_PubMed 23643951
_citation.pdbx_database_id_DOI 10.1016/j.str.2013.04.004
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
primary 'Zhang, Y.' 1
primary 'Wang, W.' 2
primary 'Chen, J.' 3
primary 'Zhang, K.' 4
primary 'Gao, F.' 5
primary 'Gao, B.' 6
primary 'Zhang, S.' 7
primary 'Dong, M.' 8
primary 'Besenbacher, F.' 9
primary 'Gong, W.' 10
primary 'Zhang, M.' 11
primary 'Sun, F.' 12
primary 'Feng, W.' 13
#
_cell.entry_id 4I6P
_cell.length_a 108.780
_cell.length_b 108.780
_cell.length_c 46.730
_cell.angle_alpha 90.00
_cell.angle_beta 90.00
_cell.angle_gamma 90.00
_cell.Z_PDB 16
_cell.pdbx_unique_axis ?
_cell.length_a_esd ?
_cell.length_b_esd ?
_cell.length_c_esd ?
_cell.angle_alpha_esd ?
_cell.angle_beta_esd ?
_cell.angle_gamma_esd ?
#
_symmetry.entry_id 4I6P
_symmetry.space_group_name_H-M 'P 43 21 2'
_symmetry.pdbx_full_space_group_name_H-M ?
_symmetry.cell_setting ?
_symmetry.Int_Tables_number 96
_symmetry.space_group_name_Hall ?
#
loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.formula_weight
_entity.pdbx_number_of_molecules
_entity.pdbx_ec
_entity.pdbx_mutation
_entity.pdbx_fragment
_entity.details
1 polymer man 'Partitioning defective 3 homolog' 9879.212 2 ? ? 'N-terminal domain of Par3' ?
2 water nat water 18.015 34 ? ? ? ?
#
_entity_name_com.entity_id 1
_entity_name_com.name
'PAR-3, PARD-3, Atypical PKC isotype-specific-interacting protein, ASIP, Atypical PKC-specific-binding protein, ASBP'
#
_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
;GPGSEFKVTVCFGRTRVVVPCGDGRMKVFSLIQQAVTRYRKAVAKDPNYWIQVHRLEHGDGGILDLDDILCDVADDKDRL
VAVFDEQD
;
_entity_poly.pdbx_seq_one_letter_code_can
;GPGSEFKVTVCFGRTRVVVPCGDGRMKVFSLIQQAVTRYRKAVAKDPNYWIQVHRLEHGDGGILDLDDILCDVADDKDRL
VAVFDEQD
;
_entity_poly.pdbx_strand_id A,B
_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 GLY n
1 2 PRO n
1 3 GLY n
1 4 SER n
1 5 GLU n
1 6 PHE n
1 7 LYS n
1 8 VAL n
1 9 THR n
1 10 VAL n
1 11 CYS n
1 12 PHE n
1 13 GLY n
1 14 ARG n
1 15 THR n
1 16 ARG n
1 17 VAL n
1 18 VAL n
1 19 VAL n
1 20 PRO n
1 21 CYS n
1 22 GLY n
1 23 ASP n
1 24 GLY n
1 25 ARG n
1 26 MET n
1 27 LYS n
1 28 VAL n
1 29 PHE n
1 30 SER n
1 31 LEU n
1 32 ILE n
1 33 GLN n
1 34 GLN n
1 35 ALA n
1 36 VAL n
1 37 THR n
1 38 ARG n
1 39 TYR n
1 40 ARG n
1 41 LYS n
1 42 ALA n
1 43 VAL n
1 44 ALA n
1 45 LYS n
1 46 ASP n
1 47 PRO n
1 48 ASN n
1 49 TYR n
1 50 TRP n
1 51 ILE n
1 52 GLN n
1 53 VAL n
1 54 HIS n
1 55 ARG n
1 56 LEU n
1 57 GLU n
1 58 HIS n
1 59 GLY n
1 60 ASP n
1 61 GLY n
1 62 GLY n
1 63 ILE n
1 64 LEU n
1 65 ASP n
1 66 LEU n
1 67 ASP n
1 68 ASP n
1 69 ILE n
1 70 LEU n
1 71 CYS n
1 72 ASP n
1 73 VAL n
1 74 ALA n
1 75 ASP n
1 76 ASP n
1 77 LYS n
1 78 ASP n
1 79 ARG n
1 80 LEU n
1 81 VAL n
1 82 ALA n
1 83 VAL n
1 84 PHE n
1 85 ASP n
1 86 GLU n
1 87 GLN n
1 88 ASP n
#
_entity_src_gen.entity_id 1
_entity_src_gen.pdbx_src_id 1
_entity_src_gen.pdbx_alt_source_flag sample
_entity_src_gen.pdbx_seq_type ?
_entity_src_gen.pdbx_beg_seq_num ?
_entity_src_gen.pdbx_end_seq_num ?
_entity_src_gen.gene_src_common_name 'brown rat,rat,rats'
_entity_src_gen.gene_src_genus ?
_entity_src_gen.pdbx_gene_src_gene 'Pard3, Par3'
_entity_src_gen.gene_src_species ?
_entity_src_gen.gene_src_strain ?
_entity_src_gen.gene_src_tissue ?
_entity_src_gen.gene_src_tissue_fraction ?
_entity_src_gen.gene_src_details ?
_entity_src_gen.pdbx_gene_src_fragment ?
_entity_src_gen.pdbx_gene_src_scientific_name 'Rattus norvegicus'
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 10116
_entity_src_gen.pdbx_gene_src_variant ?
_entity_src_gen.pdbx_gene_src_cell_line ?
_entity_src_gen.pdbx_gene_src_atcc ?
_entity_src_gen.pdbx_gene_src_organ ?
_entity_src_gen.pdbx_gene_src_organelle ?
_entity_src_gen.pdbx_gene_src_cell ?
_entity_src_gen.pdbx_gene_src_cellular_location ?
_entity_src_gen.host_org_common_name ?
_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli'
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 511693
_entity_src_gen.host_org_genus ?
_entity_src_gen.pdbx_host_org_gene ?
_entity_src_gen.pdbx_host_org_organ ?
_entity_src_gen.host_org_species ?
_entity_src_gen.pdbx_host_org_tissue ?
_entity_src_gen.pdbx_host_org_tissue_fraction ?
_entity_src_gen.pdbx_host_org_strain 'BL21-Codon Plus'
_entity_src_gen.pdbx_host_org_variant ?
_entity_src_gen.pdbx_host_org_cell_line ?
_entity_src_gen.pdbx_host_org_atcc ?
_entity_src_gen.pdbx_host_org_culture_collection ?
_entity_src_gen.pdbx_host_org_cell ?
_entity_src_gen.pdbx_host_org_organelle ?
_entity_src_gen.pdbx_host_org_cellular_location ?
_entity_src_gen.pdbx_host_org_vector_type PLASMID
_entity_src_gen.pdbx_host_org_vector ?
_entity_src_gen.host_org_details ?
_entity_src_gen.expression_system_id ?
_entity_src_gen.plasmid_name pET32a
_entity_src_gen.plasmid_details ?
_entity_src_gen.pdbx_description ?
#
_struct_ref.id 1
_struct_ref.db_name UNP
_struct_ref.db_code PARD3_RAT
_struct_ref.pdbx_db_accession Q9Z340
_struct_ref.entity_id 1
_struct_ref.pdbx_seq_one_letter_code
;KVTVCFGRTRVVVPCGDGRMKVFSLIQQAVTRYRKAVAKDPNYWIQVHRLEHGDGGILDLDDILCDVADDKDRLVAVFDE
QD
;
_struct_ref.pdbx_align_begin 2
_struct_ref.pdbx_db_isoform ?
#
loop_
_struct_ref_seq.align_id
_struct_ref_seq.ref_id
_struct_ref_seq.pdbx_PDB_id_code
_struct_ref_seq.pdbx_strand_id
_struct_ref_seq.seq_align_beg
_struct_ref_seq.pdbx_seq_align_beg_ins_code
_struct_ref_seq.seq_align_end
_struct_ref_seq.pdbx_seq_align_end_ins_code
_struct_ref_seq.pdbx_db_accession
_struct_ref_seq.db_align_beg
_struct_ref_seq.pdbx_db_align_beg_ins_code
_struct_ref_seq.db_align_end
_struct_ref_seq.pdbx_db_align_end_ins_code
_struct_ref_seq.pdbx_auth_seq_align_beg
_struct_ref_seq.pdbx_auth_seq_align_end
1 1 4I6P A 7 ? 88 ? Q9Z340 2 ? 83 ? 2 83
2 1 4I6P B 7 ? 88 ? Q9Z340 2 ? 83 ? 2 83
#
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 4I6P GLY A 1 ? UNP Q9Z340 ? ? 'EXPRESSION TAG' -4 1
1 4I6P PRO A 2 ? UNP Q9Z340 ? ? 'EXPRESSION TAG' -3 2
1 4I6P GLY A 3 ? UNP Q9Z340 ? ? 'EXPRESSION TAG' -2 3
1 4I6P SER A 4 ? UNP Q9Z340 ? ? 'EXPRESSION TAG' -1 4
1 4I6P GLU A 5 ? UNP Q9Z340 ? ? 'EXPRESSION TAG' 0 5
1 4I6P PHE A 6 ? UNP Q9Z340 ? ? 'EXPRESSION TAG' 1 6
2 4I6P GLY B 1 ? UNP Q9Z340 ? ? 'EXPRESSION TAG' -4 7
2 4I6P PRO B 2 ? UNP Q9Z340 ? ? 'EXPRESSION TAG' -3 8
2 4I6P GLY B 3 ? UNP Q9Z340 ? ? 'EXPRESSION TAG' -2 9
2 4I6P SER B 4 ? UNP Q9Z340 ? ? 'EXPRESSION TAG' -1 10
2 4I6P GLU B 5 ? UNP Q9Z340 ? ? 'EXPRESSION TAG' 0 11
2 4I6P PHE B 6 ? UNP Q9Z340 ? ? 'EXPRESSION TAG' 1 12
#
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
GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129
GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067
HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162
HOH non-polymer . WATER ? 'H2 O' 18.015
ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173
LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173
LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195
MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211
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
TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225
TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189
VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146
#
_exptl.entry_id 4I6P
_exptl.method 'X-RAY DIFFRACTION'
_exptl.crystals_number 1
#
_exptl_crystal.id 1
_exptl_crystal.density_meas ?
_exptl_crystal.density_Matthews 3.50
_exptl_crystal.density_percent_sol 64.84
_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 289.15
_exptl_crystal_grow.temp_details ?
_exptl_crystal_grow.pH 7.5
_exptl_crystal_grow.pdbx_details
'1.6 M ammonium sulfate, 100 mM HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289.15K'
_exptl_crystal_grow.pdbx_pH_range ?
#
_diffrn.id 1
_diffrn.ambient_temp 100
_diffrn.ambient_temp_details ?
_diffrn.crystal_id 1
#
_diffrn_detector.diffrn_id 1
_diffrn_detector.detector CCD
_diffrn_detector.type 'RAYONIX MX-225'
_diffrn_detector.pdbx_collection_date 2010-12-01
_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 'Double crystal Si(111)'
_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH'
_diffrn_radiation.pdbx_scattering_type x-ray
#
_diffrn_radiation_wavelength.id 1
_diffrn_radiation_wavelength.wavelength 0.979
_diffrn_radiation_wavelength.wt 1.0
#
_diffrn_source.diffrn_id 1
_diffrn_source.source SYNCHROTRON
_diffrn_source.type 'SSRF BEAMLINE BL17U'
_diffrn_source.pdbx_synchrotron_site SSRF
_diffrn_source.pdbx_synchrotron_beamline BL17U
_diffrn_source.pdbx_wavelength ?
_diffrn_source.pdbx_wavelength_list 0.979
#
_reflns.entry_id 4I6P
_reflns.observed_criterion_sigma_I -2
_reflns.observed_criterion_sigma_F 0
_reflns.d_resolution_low 50
_reflns.d_resolution_high 2.9
_reflns.number_obs 6406
_reflns.number_all 6597
_reflns.percent_possible_obs 97.1
_reflns.pdbx_Rmerge_I_obs 0.148
_reflns.pdbx_Rsym_value ?
_reflns.pdbx_netI_over_sigmaI 17.0
_reflns.B_iso_Wilson_estimate 48
_reflns.pdbx_redundancy 7.6
_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 2.9
_reflns_shell.d_res_low 3.0
_reflns_shell.percent_possible_all 100
_reflns_shell.Rmerge_I_obs 0.477
_reflns_shell.pdbx_Rsym_value ?
_reflns_shell.meanI_over_sigI_obs 5.3
_reflns_shell.pdbx_redundancy 7.9
_reflns_shell.percent_possible_obs ?
_reflns_shell.number_unique_all 617
_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 4I6P
_refine.ls_number_reflns_obs 6058
_refine.ls_number_reflns_all 6289
_refine.pdbx_ls_sigma_I ?
_refine.pdbx_ls_sigma_F 0
_refine.pdbx_data_cutoff_high_absF ?
_refine.pdbx_data_cutoff_low_absF ?
_refine.pdbx_data_cutoff_high_rms_absF ?
_refine.ls_d_res_low 39.94
_refine.ls_d_res_high 2.90
_refine.ls_percent_reflns_obs 96.33
_refine.ls_R_factor_obs 0.23296
_refine.ls_R_factor_all ?
_refine.ls_R_factor_R_work 0.23005
_refine.ls_R_factor_R_free 0.29361
_refine.ls_R_factor_R_free_error ?
_refine.ls_R_factor_R_free_error_details ?
_refine.ls_percent_reflns_R_free 4.7
_refine.ls_number_reflns_R_free 301
_refine.ls_number_parameters ?
_refine.ls_number_restraints ?
_refine.occupancy_min ?
_refine.occupancy_max ?
_refine.correlation_coeff_Fo_to_Fc 0.918
_refine.correlation_coeff_Fo_to_Fc_free 0.860
_refine.B_iso_mean 55.809
_refine.aniso_B[1][1] -0.43
_refine.aniso_B[2][2] -0.43
_refine.aniso_B[3][3] 0.85
_refine.aniso_B[1][2] 0.00
_refine.aniso_B[1][3] 0.00
_refine.aniso_B[2][3] 0.00
_refine.solvent_model_details MASK
_refine.solvent_model_param_ksol ?
_refine.solvent_model_param_bsol ?
_refine.pdbx_solvent_vdw_probe_radii 1.20
_refine.pdbx_solvent_ion_probe_radii 0.80
_refine.pdbx_solvent_shrinkage_radii 0.80
_refine.pdbx_ls_cross_valid_method THROUGHOUT
_refine.details 'HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT'
_refine.pdbx_starting_model 2NS5
_refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT'
_refine.pdbx_isotropic_thermal_model ?
_refine.pdbx_stereochemistry_target_values 'MAXIMUM LIKELIHOOD'
_refine.pdbx_stereochem_target_val_spec_case ?
_refine.pdbx_R_Free_selection_details RANDOM
_refine.pdbx_overall_ESU_R 1.008
_refine.pdbx_overall_ESU_R_Free 0.415
_refine.overall_SU_ML 0.350
_refine.pdbx_overall_phase_error ?
_refine.overall_SU_B 19.255
_refine.overall_SU_R_Cruickshank_DPI ?
_refine.ls_redundancy_reflns_obs ?
_refine.B_iso_min ?
_refine.B_iso_max ?
_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_diffrn_id 1
_refine.pdbx_refine_id 'X-RAY DIFFRACTION'
_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 1323
_refine_hist.pdbx_number_atoms_nucleic_acid 0
_refine_hist.pdbx_number_atoms_ligand 0
_refine_hist.number_atoms_solvent 34
_refine_hist.number_atoms_total 1357
_refine_hist.d_res_high 2.90
_refine_hist.d_res_low 39.94
#
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_restraint_function
_refine_ls_restr.pdbx_refine_id
r_bond_refined_d 0.012 0.019 ? 1345 ? 'X-RAY DIFFRACTION'
r_angle_refined_deg 1.791 1.948 ? 1816 ? 'X-RAY DIFFRACTION'
r_dihedral_angle_1_deg 7.769 5.000 ? 164 ? 'X-RAY DIFFRACTION'
r_dihedral_angle_2_deg 34.930 23.333 ? 69 ? 'X-RAY DIFFRACTION'
r_dihedral_angle_3_deg 19.812 15.000 ? 235 ? 'X-RAY DIFFRACTION'
r_dihedral_angle_4_deg 17.571 15.000 ? 14 ? 'X-RAY DIFFRACTION'
r_chiral_restr 0.120 0.200 ? 204 ? 'X-RAY DIFFRACTION'
r_gen_planes_refined 0.006 0.020 ? 1022 ? 'X-RAY DIFFRACTION'
#
_refine_ls_shell.pdbx_total_number_of_bins_used 20
_refine_ls_shell.d_res_high 2.900
_refine_ls_shell.d_res_low 2.975
_refine_ls_shell.number_reflns_R_work 343
_refine_ls_shell.R_factor_R_work 0.307
_refine_ls_shell.percent_reflns_obs 89.88
_refine_ls_shell.R_factor_R_free 0.325
_refine_ls_shell.R_factor_R_free_error ?
_refine_ls_shell.percent_reflns_R_free ?
_refine_ls_shell.number_reflns_R_free 21
_refine_ls_shell.number_reflns_all ?
_refine_ls_shell.R_factor_all ?
_refine_ls_shell.number_reflns_obs 343
_refine_ls_shell.redundancy_reflns_obs ?
_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION'
#
_struct.entry_id 4I6P
_struct.title 'Crystal structure of Par3-NTD domain'
_struct.pdbx_descriptor 'Partitioning defective 3 homolog'
_struct.pdbx_model_details ?
_struct.pdbx_CASP_flag ?
_struct.pdbx_model_type_details ?
#
_struct_keywords.entry_id 4I6P
_struct_keywords.pdbx_keywords 'SIGNALING PROTEIN'
_struct_keywords.text 'PB1 like motif, DUF3534, Cell polarity protein, SIGNALING PROTEIN'
#
loop_
_struct_asym.id
_struct_asym.pdbx_blank_PDB_chainid_flag
_struct_asym.pdbx_modified
_struct_asym.entity_id
_struct_asym.details
A N N 1 ?
B N N 1 ?
C N N 2 ?
D N N 2 ?
#
_struct_biol.id 1
_struct_biol.details
;This protein forms helical filament in solution. Cryo-electron microscopic reconstruction revealed that the dimer in the crystallographic asymmetric unit is the same as the building block of the helical filament.
;
#
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 LYS A 27 ? ALA A 44 ? LYS A 22 ALA A 39 1 ? 18
HELX_P HELX_P2 2 ILE A 69 ? ALA A 74 ? ILE A 64 ALA A 69 1 ? 6
HELX_P HELX_P3 3 LYS B 27 ? ALA B 44 ? LYS B 22 ALA B 39 1 ? 18
#
_struct_conf_type.id HELX_P
_struct_conf_type.criteria ?
_struct_conf_type.reference ?
#
_struct_mon_prot_cis.pdbx_id 1
_struct_mon_prot_cis.label_comp_id ALA
_struct_mon_prot_cis.label_seq_id 44
_struct_mon_prot_cis.label_asym_id A
_struct_mon_prot_cis.label_alt_id .
_struct_mon_prot_cis.pdbx_PDB_ins_code ?
_struct_mon_prot_cis.auth_comp_id ALA
_struct_mon_prot_cis.auth_seq_id 39
_struct_mon_prot_cis.auth_asym_id A
_struct_mon_prot_cis.pdbx_label_comp_id_2 LYS
_struct_mon_prot_cis.pdbx_label_seq_id_2 45
_struct_mon_prot_cis.pdbx_label_asym_id_2 A
_struct_mon_prot_cis.pdbx_PDB_ins_code_2 ?
_struct_mon_prot_cis.pdbx_auth_comp_id_2 LYS
_struct_mon_prot_cis.pdbx_auth_seq_id_2 40
_struct_mon_prot_cis.pdbx_auth_asym_id_2 A
_struct_mon_prot_cis.pdbx_PDB_model_num 1
_struct_mon_prot_cis.pdbx_omega_angle -1.50
#
loop_
_struct_sheet.id
_struct_sheet.type
_struct_sheet.number_strands
_struct_sheet.details
A ? 5 ?
B ? 4 ?
#
loop_
_struct_sheet_order.sheet_id
_struct_sheet_order.range_id_1
_struct_sheet_order.range_id_2
_struct_sheet_order.offset
_struct_sheet_order.sense
A 1 2 ? anti-parallel
A 2 3 ? parallel
A 3 4 ? anti-parallel
A 4 5 ? parallel
B 1 2 ? anti-parallel
B 2 3 ? parallel
B 3 4 ? 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 ILE A 51 ? GLU A 57 ? ILE A 46 GLU A 52
A 2 ARG A 79 ? GLU A 86 ? ARG A 74 GLU A 81
A 3 PHE A 6 ? PHE A 12 ? PHE A 1 PHE A 7
A 4 THR A 15 ? GLY A 22 ? THR A 10 GLY A 17
A 5 GLY B 62 ? LEU B 64 ? GLY B 57 LEU B 59
B 1 THR B 15 ? GLY B 22 ? THR B 10 GLY B 17
B 2 PHE B 6 ? PHE B 12 ? PHE B 1 PHE B 7
B 3 ARG B 79 ? ASP B 85 ? ARG B 74 ASP B 80
B 4 GLN B 52 ? GLU B 57 ? GLN B 47 GLU B 52
#
loop_
_pdbx_struct_sheet_hbond.sheet_id
_pdbx_struct_sheet_hbond.range_id_1
_pdbx_struct_sheet_hbond.range_id_2
_pdbx_struct_sheet_hbond.range_1_label_atom_id
_pdbx_struct_sheet_hbond.range_1_label_comp_id
_pdbx_struct_sheet_hbond.range_1_label_asym_id
_pdbx_struct_sheet_hbond.range_1_label_seq_id
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code
_pdbx_struct_sheet_hbond.range_1_auth_atom_id
_pdbx_struct_sheet_hbond.range_1_auth_comp_id
_pdbx_struct_sheet_hbond.range_1_auth_asym_id
_pdbx_struct_sheet_hbond.range_1_auth_seq_id
_pdbx_struct_sheet_hbond.range_2_label_atom_id
_pdbx_struct_sheet_hbond.range_2_label_comp_id
_pdbx_struct_sheet_hbond.range_2_label_asym_id
_pdbx_struct_sheet_hbond.range_2_label_seq_id
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code
_pdbx_struct_sheet_hbond.range_2_auth_atom_id
_pdbx_struct_sheet_hbond.range_2_auth_comp_id
_pdbx_struct_sheet_hbond.range_2_auth_asym_id
_pdbx_struct_sheet_hbond.range_2_auth_seq_id
A 1 2 N GLN A 52 ? N GLN A 47 O ASP A 85 ? O ASP A 80
A 2 3 O LEU A 80 ? O LEU A 75 N CYS A 11 ? N CYS A 6
A 3 4 N PHE A 6 ? N PHE A 1 O CYS A 21 ? O CYS A 16
A 4 5 N VAL A 18 ? N VAL A 13 O ILE B 63 ? O ILE B 58
B 1 2 O CYS B 21 ? O CYS B 16 N PHE B 6 ? N PHE B 1
B 2 3 N THR B 9 ? N THR B 4 O LEU B 80 ? O LEU B 75
B 3 4 O ASP B 85 ? O ASP B 80 N GLN B 52 ? N GLN B 47
#
_database_PDB_matrix.entry_id 4I6P
_database_PDB_matrix.origx[1][1] 1.000000
_database_PDB_matrix.origx[1][2] 0.000000
_database_PDB_matrix.origx[1][3] 0.000000
_database_PDB_matrix.origx[2][1] 0.000000
_database_PDB_matrix.origx[2][2] 1.000000
_database_PDB_matrix.origx[2][3] 0.000000
_database_PDB_matrix.origx[3][1] 0.000000
_database_PDB_matrix.origx[3][2] 0.000000
_database_PDB_matrix.origx[3][3] 1.000000
_database_PDB_matrix.origx_vector[1] 0.00000
_database_PDB_matrix.origx_vector[2] 0.00000
_database_PDB_matrix.origx_vector[3] 0.00000
#
_atom_sites.entry_id 4I6P
_atom_sites.fract_transf_matrix[1][1] 0.009193
_atom_sites.fract_transf_matrix[1][2] 0.000000
_atom_sites.fract_transf_matrix[1][3] 0.000000
_atom_sites.fract_transf_matrix[2][1] 0.000000
_atom_sites.fract_transf_matrix[2][2] 0.009193
_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] 0.021400
_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
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 . SER A 1 4 ? 7.327 32.198 13.137 1.00 67.08 ? -1 SER A N 1
ATOM 2 C CA . SER A 1 4 ? 7.212 33.699 13.019 1.00 75.39 ? -1 SER A CA 1
ATOM 3 C C . SER A 1 4 ? 6.310 34.194 11.863 1.00 78.94 ? -1 SER A C 1
ATOM 4 O O . SER A 1 4 ? 5.127 33.814 11.713 1.00 74.56 ? -1 SER A O 1
ATOM 5 C CB . SER A 1 4 ? 8.602 34.343 12.844 1.00 73.77 ? -1 SER A CB 1
ATOM 6 O OG . SER A 1 4 ? 9.149 34.885 14.031 1.00 71.80 ? -1 SER A OG 1
ATOM 7 N N . GLU A 1 5 ? 6.890 35.072 11.055 1.00 77.04 ? 0 GLU A N 1
ATOM 8 C CA . GLU A 1 5 ? 6.181 35.621 9.931 1.00 77.58 ? 0 GLU A CA 1
ATOM 9 C C . GLU A 1 5 ? 6.902 35.310 8.624 1.00 70.23 ? 0 GLU A C 1
ATOM 10 O O . GLU A 1 5 ? 6.235 34.988 7.632 1.00 69.54 ? 0 GLU A O 1
ATOM 11 C CB . GLU A 1 5 ? 5.828 37.127 10.112 1.00 82.88 ? 0 GLU A CB 1
ATOM 12 C CG . GLU A 1 5 ? 6.901 38.029 10.718 1.00 85.25 ? 0 GLU A CG 1
ATOM 13 C CD . GLU A 1 5 ? 6.958 37.981 12.249 1.00 99.39 ? 0 GLU A CD 1
ATOM 14 O OE1 . GLU A 1 5 ? 5.892 38.018 12.922 1.00 93.83 ? 0 GLU A OE1 1
ATOM 15 O OE2 . GLU A 1 5 ? 8.090 37.917 12.789 1.00 104.08 ? 0 GLU A OE2 1
ATOM 16 N N . PHE A 1 6 ? 8.239 35.368 8.622 1.00 57.26 ? 1 PHE A N 1
ATOM 17 C CA . PHE A 1 6 ? 8.962 35.378 7.332 1.00 53.48 ? 1 PHE A CA 1
ATOM 18 C C . PHE A 1 6 ? 8.653 34.129 6.469 1.00 50.84 ? 1 PHE A C 1
ATOM 19 O O . PHE A 1 6 ? 8.698 33.002 6.974 1.00 48.75 ? 1 PHE A O 1
ATOM 20 C CB . PHE A 1 6 ? 10.472 35.602 7.511 1.00 47.81 ? 1 PHE A CB 1
ATOM 21 C CG . PHE A 1 6 ? 11.147 36.198 6.301 1.00 45.73 ? 1 PHE A CG 1
ATOM 22 C CD1 . PHE A 1 6 ? 11.221 35.495 5.090 1.00 46.09 ? 1 PHE A CD1 1
ATOM 23 C CD2 . PHE A 1 6 ? 11.719 37.464 6.361 1.00 45.04 ? 1 PHE A CD2 1
ATOM 24 C CE1 . PHE A 1 6 ? 11.838 36.050 3.973 1.00 42.27 ? 1 PHE A CE1 1
ATOM 25 C CE2 . PHE A 1 6 ? 12.332 38.029 5.241 1.00 42.09 ? 1 PHE A CE2 1
ATOM 26 C CZ . PHE A 1 6 ? 12.388 37.322 4.046 1.00 41.75 ? 1 PHE A CZ 1
ATOM 27 N N . LYS A 1 7 ? 8.293 34.341 5.194 1.00 44.92 ? 2 LYS A N 1
ATOM 28 C CA . LYS A 1 7 ? 7.989 33.228 4.265 1.00 45.28 ? 2 LYS A CA 1
ATOM 29 C C . LYS A 1 7 ? 8.335 33.579 2.829 1.00 45.65 ? 2 LYS A C 1
ATOM 30 O O . LYS A 1 7 ? 8.355 34.758 2.468 1.00 47.71 ? 2 LYS A O 1
ATOM 31 C CB . LYS A 1 7 ? 6.521 32.780 4.349 1.00 41.94 ? 2 LYS A CB 1
ATOM 32 C CG . LYS A 1 7 ? 5.540 33.853 3.925 1.00 48.25 ? 2 LYS A CG 1
ATOM 33 C CD . LYS A 1 7 ? 4.095 33.647 4.372 1.00 48.06 ? 2 LYS A CD 1
ATOM 34 C CE . LYS A 1 7 ? 3.433 35.010 4.667 1.00 48.95 ? 2 LYS A CE 1
ATOM 35 N NZ . LYS A 1 7 ? 1.942 34.957 4.586 1.00 45.58 ? 2 LYS A NZ 1
ATOM 36 N N . VAL A 1 8 ? 8.605 32.553 2.021 1.00 43.86 ? 3 VAL A N 1
ATOM 37 C CA . VAL A 1 8 ? 8.852 32.720 0.572 1.00 41.44 ? 3 VAL A CA 1
ATOM 38 C C . VAL A 1 8 ? 8.172 31.648 -0.290 1.00 41.47 ? 3 VAL A C 1
ATOM 39 O O . VAL A 1 8 ? 7.883 30.525 0.142 1.00 39.90 ? 3 VAL A O 1
ATOM 40 C CB . VAL A 1 8 ? 10.368 32.686 0.206 1.00 40.74 ? 3 VAL A CB 1
ATOM 41 C CG1 . VAL A 1 8 ? 11.072 34.001 0.529 1.00 38.90 ? 3 VAL A CG1 1
ATOM 42 C CG2 . VAL A 1 8 ? 11.083 31.486 0.829 1.00 36.28 ? 3 VAL A CG2 1
ATOM 43 N N . THR A 1 9 ? 7.946 31.969 -1.542 1.00 42.62 ? 4 THR A N 1
ATOM 44 C CA . THR A 1 9 ? 7.536 30.912 -2.429 1.00 48.06 ? 4 THR A CA 1
ATOM 45 C C . THR A 1 9 ? 8.706 30.567 -3.347 1.00 49.03 ? 4 THR A C 1
ATOM 46 O O . THR A 1 9 ? 9.477 31.462 -3.739 1.00 48.34 ? 4 THR A O 1
ATOM 47 C CB . THR A 1 9 ? 6.259 31.276 -3.211 1.00 52.74 ? 4 THR A CB 1
ATOM 48 O OG1 . THR A 1 9 ? 5.333 31.904 -2.311 1.00 56.70 ? 4 THR A OG1 1
ATOM 49 C CG2 . THR A 1 9 ? 5.611 30.013 -3.819 1.00 50.71 ? 4 THR A CG2 1
ATOM 50 N N . VAL A 1 10 ? 8.841 29.269 -3.640 1.00 44.23 ? 5 VAL A N 1
ATOM 51 C CA . VAL A 1 10 ? 9.875 28.758 -4.514 1.00 43.20 ? 5 VAL A CA 1
ATOM 52 C C . VAL A 1 10 ? 9.268 27.960 -5.661 1.00 42.27 ? 5 VAL A C 1
ATOM 53 O O . VAL A 1 10 ? 8.641 26.935 -5.451 1.00 41.74 ? 5 VAL A O 1
ATOM 54 C CB . VAL A 1 10 ? 10.866 27.822 -3.772 1.00 42.70 ? 5 VAL A CB 1
ATOM 55 C CG1 . VAL A 1 10 ? 11.879 27.270 -4.767 1.00 42.59 ? 5 VAL A CG1 1
ATOM 56 C CG2 . VAL A 1 10 ? 11.583 28.519 -2.614 1.00 39.13 ? 5 VAL A CG2 1
ATOM 57 N N . CYS A 1 11 ? 9.500 28.428 -6.880 1.00 46.80 ? 6 CYS A N 1
ATOM 58 C CA . CYS A 1 11 ? 9.137 27.720 -8.126 1.00 42.31 ? 6 CYS A CA 1
ATOM 59 C C . CYS A 1 11 ? 10.087 26.599 -8.523 1.00 39.58 ? 6 CYS A C 1
ATOM 60 O O . CYS A 1 11 ? 11.220 26.867 -8.904 1.00 39.07 ? 6 CYS A O 1
ATOM 61 C CB . CYS A 1 11 ? 9.119 28.726 -9.258 1.00 40.58 ? 6 CYS A CB 1
ATOM 62 S SG . CYS A 1 11 ? 8.040 30.121 -8.890 1.00 57.09 ? 6 CYS A SG 1
ATOM 63 N N . PHE A 1 12 ? 9.647 25.351 -8.417 1.00 39.06 ? 7 PHE A N 1
ATOM 64 C CA . PHE A 1 12 ? 10.297 24.274 -9.159 1.00 42.82 ? 7 PHE A CA 1
ATOM 65 C C . PHE A 1 12 ? 9.498 24.069 -10.456 1.00 45.64 ? 7 PHE A C 1
ATOM 66 O O . PHE A 1 12 ? 8.366 23.548 -10.465 1.00 44.39 ? 7 PHE A O 1
ATOM 67 C CB . PHE A 1 12 ? 10.366 22.959 -8.374 1.00 43.61 ? 7 PHE A CB 1
ATOM 68 C CG . PHE A 1 12 ? 10.986 23.074 -7.017 1.00 44.83 ? 7 PHE A CG 1
ATOM 69 C CD1 . PHE A 1 12 ? 10.252 23.572 -5.925 1.00 45.58 ? 7 PHE A CD1 1
ATOM 70 C CD2 . PHE A 1 12 ? 12.288 22.629 -6.798 1.00 45.83 ? 7 PHE A CD2 1
ATOM 71 C CE1 . PHE A 1 12 ? 10.831 23.650 -4.651 1.00 45.08 ? 7 PHE A CE1 1
ATOM 72 C CE2 . PHE A 1 12 ? 12.869 22.713 -5.518 1.00 47.39 ? 7 PHE A CE2 1
ATOM 73 C CZ . PHE A 1 12 ? 12.144 23.224 -4.447 1.00 42.90 ? 7 PHE A CZ 1
ATOM 74 N N . GLY A 1 13 ? 10.075 24.495 -11.565 1.00 48.93 ? 8 GLY A N 1
ATOM 75 C CA . GLY A 1 13 ? 9.310 24.521 -12.795 1.00 51.52 ? 8 GLY A CA 1
ATOM 76 C C . GLY A 1 13 ? 8.080 25.358 -12.515 1.00 52.94 ? 8 GLY A C 1
ATOM 77 O O . GLY A 1 13 ? 8.174 26.498 -12.009 1.00 48.71 ? 8 GLY A O 1
ATOM 78 N N . ARG A 1 14 ? 6.926 24.780 -12.827 1.00 54.31 ? 9 ARG A N 1
ATOM 79 C CA . ARG A 1 14 ? 5.634 25.493 -12.776 1.00 59.28 ? 9 ARG A CA 1
ATOM 80 C C . ARG A 1 14 ? 4.954 25.291 -11.422 1.00 60.07 ? 9 ARG A C 1
ATOM 81 O O . ARG A 1 14 ? 4.032 26.035 -11.055 1.00 62.29 ? 9 ARG A O 1
ATOM 82 C CB . ARG A 1 14 ? 4.726 25.021 -13.916 1.00 55.48 ? 9 ARG A CB 1
ATOM 83 C CG . ARG A 1 14 ? 4.845 23.526 -14.161 1.00 59.46 ? 9 ARG A CG 1
ATOM 84 C CD . ARG A 1 14 ? 6.316 23.141 -14.342 1.00 62.41 ? 9 ARG A CD 1
ATOM 85 N NE . ARG A 1 14 ? 6.517 21.701 -14.410 1.00 62.49 ? 9 ARG A NE 1
ATOM 86 C CZ . ARG A 1 14 ? 6.409 21.007 -15.533 1.00 63.14 ? 9 ARG A CZ 1
ATOM 87 N NH1 . ARG A 1 14 ? 6.109 21.626 -16.666 1.00 64.32 ? 9 ARG A NH1 1
ATOM 88 N NH2 . ARG A 1 14 ? 6.602 19.702 -15.526 1.00 66.92 ? 9 ARG A NH2 1
ATOM 89 N N . THR A 1 15 ? 5.427 24.284 -10.692 1.00 55.81 ? 10 THR A N 1
ATOM 90 C CA . THR A 1 15 ? 4.940 23.972 -9.354 1.00 56.21 ? 10 THR A CA 1
ATOM 91 C C . THR A 1 15 ? 5.623 24.895 -8.343 1.00 52.81 ? 10 THR A C 1
ATOM 92 O O . THR A 1 15 ? 6.824 25.113 -8.400 1.00 53.29 ? 10 THR A O 1
ATOM 93 C CB . THR A 1 15 ? 5.173 22.486 -9.024 1.00 58.93 ? 10 THR A CB 1
ATOM 94 O OG1 . THR A 1 15 ? 6.530 22.146 -9.320 1.00 68.19 ? 10 THR A OG1 1
ATOM 95 C CG2 . THR A 1 15 ? 4.291 21.605 -9.925 1.00 63.00 ? 10 THR A CG2 1
ATOM 96 N N . ARG A 1 16 ? 4.840 25.470 -7.444 1.00 50.41 ? 11 ARG A N 1
ATOM 97 C CA . ARG A 1 16 ? 5.324 26.545 -6.593 1.00 49.46 ? 11 ARG A CA 1
ATOM 98 C C . ARG A 1 16 ? 5.091 26.211 -5.132 1.00 46.70 ? 11 ARG A C 1
ATOM 99 O O . ARG A 1 16 ? 4.032 25.719 -4.746 1.00 45.46 ? 11 ARG A O 1
ATOM 100 C CB . ARG A 1 16 ? 4.605 27.854 -6.933 1.00 56.73 ? 11 ARG A CB 1
ATOM 101 C CG . ARG A 1 16 ? 4.653 28.299 -8.396 1.00 59.62 ? 11 ARG A CG 1
ATOM 102 C CD . ARG A 1 16 ? 4.608 29.818 -8.486 1.00 61.87 ? 11 ARG A CD 1
ATOM 103 N NE . ARG A 1 16 ? 3.522 30.297 -9.334 1.00 71.50 ? 11 ARG A NE 1
ATOM 104 C CZ . ARG A 1 16 ? 3.663 30.973 -10.476 1.00 72.04 ? 11 ARG A CZ 1
ATOM 105 N NH1 . ARG A 1 16 ? 4.868 31.268 -10.954 1.00 65.59 ? 11 ARG A NH1 1
ATOM 106 N NH2 . ARG A 1 16 ? 2.574 31.362 -11.139 1.00 74.21 ? 11 ARG A NH2 1
ATOM 107 N N . VAL A 1 17 ? 6.062 26.501 -4.291 1.00 46.60 ? 12 VAL A N 1
ATOM 108 C CA . VAL A 1 17 ? 5.977 25.964 -2.944 1.00 47.94 ? 12 VAL A CA 1
ATOM 109 C C . VAL A 1 17 ? 6.266 26.978 -1.839 1.00 45.72 ? 12 VAL A C 1
ATOM 110 O O . VAL A 1 17 ? 7.301 27.642 -1.845 1.00 48.41 ? 12 VAL A O 1
ATOM 111 C CB . VAL A 1 17 ? 6.841 24.694 -2.836 1.00 47.32 ? 12 VAL A CB 1
ATOM 112 C CG1 . VAL A 1 17 ? 8.116 24.969 -2.067 1.00 43.35 ? 12 VAL A CG1 1
ATOM 113 C CG2 . VAL A 1 17 ? 6.041 23.567 -2.215 1.00 51.04 ? 12 VAL A CG2 1
ATOM 114 N N . VAL A 1 18 ? 5.317 27.115 -0.917 1.00 44.94 ? 13 VAL A N 1
ATOM 115 C CA . VAL A 1 18 ? 5.445 28.070 0.182 1.00 45.07 ? 13 VAL A CA 1
ATOM 116 C C . VAL A 1 18 ? 6.226 27.455 1.312 1.00 43.06 ? 13 VAL A C 1
ATOM 117 O O . VAL A 1 18 ? 5.852 26.387 1.835 1.00 44.73 ? 13 VAL A O 1
ATOM 118 C CB . VAL A 1 18 ? 4.091 28.529 0.734 1.00 46.13 ? 13 VAL A CB 1
ATOM 119 C CG1 . VAL A 1 18 ? 4.288 29.530 1.867 1.00 41.36 ? 13 VAL A CG1 1
ATOM 120 C CG2 . VAL A 1 18 ? 3.254 29.133 -0.388 1.00 48.72 ? 13 VAL A CG2 1
ATOM 121 N N . VAL A 1 19 ? 7.307 28.152 1.662 1.00 39.32 ? 14 VAL A N 1
ATOM 122 C CA . VAL A 1 19 ? 8.213 27.765 2.721 1.00 36.56 ? 14 VAL A CA 1
ATOM 123 C C . VAL A 1 19 ? 8.218 28.841 3.763 1.00 35.41 ? 14 VAL A C 1
ATOM 124 O O . VAL A 1 19 ? 8.503 30.015 3.453 1.00 30.51 ? 14 VAL A O 1
ATOM 125 C CB . VAL A 1 19 ? 9.690 27.692 2.282 1.00 38.62 ? 14 VAL A CB 1
ATOM 126 C CG1 . VAL A 1 19 ? 10.484 26.895 3.320 1.00 35.14 ? 14 VAL A CG1 1
ATOM 127 C CG2 . VAL A 1 19 ? 9.862 27.199 0.830 1.00 33.87 ? 14 VAL A CG2 1
ATOM 128 N N . PRO A 1 20 ? 7.947 28.433 5.017 1.00 39.27 ? 15 PRO A N 1
ATOM 129 C CA . PRO A 1 20 ? 8.050 29.260 6.232 1.00 38.49 ? 15 PRO A CA 1
ATOM 130 C C . PRO A 1 20 ? 9.513 29.400 6.624 1.00 39.05 ? 15 PRO A C 1
ATOM 131 O O . PRO A 1 20 ? 10.236 28.395 6.636 1.00 38.36 ? 15 PRO A O 1
ATOM 132 C CB . PRO A 1 20 ? 7.319 28.416 7.263 1.00 39.78 ? 15 PRO A CB 1
ATOM 133 C CG . PRO A 1 20 ? 7.631 27.004 6.830 1.00 40.09 ? 15 PRO A CG 1
ATOM 134 C CD . PRO A 1 20 ? 7.611 27.027 5.335 1.00 38.49 ? 15 PRO A CD 1
ATOM 135 N N . CYS A 1 21 ? 9.962 30.617 6.920 1.00 40.40 ? 16 CYS A N 1
ATOM 136 C CA . CYS A 1 21 ? 11.382 30.829 7.250 1.00 45.18 ? 16 CYS A CA 1
ATOM 137 C C . CYS A 1 21 ? 11.593 31.393 8.651 1.00 45.47 ? 16 CYS A C 1
ATOM 138 O O . CYS A 1 21 ? 12.687 31.884 8.974 1.00 40.62 ? 16 CYS A O 1
ATOM 139 C CB . CYS A 1 21 ? 12.022 31.737 6.205 1.00 47.10 ? 16 CYS A CB 1
ATOM 140 S SG . CYS A 1 21 ? 11.699 31.164 4.519 1.00 58.55 ? 16 CYS A SG 1
ATOM 141 N N . GLY A 1 22 ? 10.535 31.263 9.466 1.00 49.00 ? 17 GLY A N 1
ATOM 142 C CA . GLY A 1 22 ? 10.344 31.968 10.747 1.00 51.06 ? 17 GLY A CA 1
ATOM 143 C C . GLY A 1 22 ? 10.982 33.345 10.811 1.00 53.85 ? 17 GLY A C 1
ATOM 144 O O . GLY A 1 22 ? 10.434 34.360 10.323 1.00 52.05 ? 17 GLY A O 1
ATOM 145 N N . ASP A 1 23 ? 12.139 33.338 11.461 1.00 54.77 ? 18 ASP A N 1
ATOM 146 C CA . ASP A 1 23 ? 13.139 34.403 11.480 1.00 54.09 ? 18 ASP A CA 1
ATOM 147 C C . ASP A 1 23 ? 13.381 35.223 10.164 1.00 53.13 ? 18 ASP A C 1
ATOM 148 O O . ASP A 1 23 ? 13.226 36.451 10.140 1.00 47.20 ? 18 ASP A O 1
ATOM 149 C CB . ASP A 1 23 ? 14.459 33.760 11.951 1.00 49.80 ? 18 ASP A CB 1
ATOM 150 C CG . ASP A 1 23 ? 15.228 34.659 12.838 1.00 54.53 ? 18 ASP A CG 1
ATOM 151 O OD1 . ASP A 1 23 ? 14.733 35.777 13.079 1.00 51.79 ? 18 ASP A OD1 1
ATOM 152 O OD2 . ASP A 1 23 ? 16.320 34.272 13.305 1.00 62.88 ? 18 ASP A OD2 1
ATOM 153 N N . GLY A 1 24 ? 13.789 34.542 9.088 1.00 51.77 ? 19 GLY A N 1
ATOM 154 C CA . GLY A 1 24 ? 14.320 35.220 7.895 1.00 47.48 ? 19 GLY A CA 1
ATOM 155 C C . GLY A 1 24 ? 15.833 35.199 7.875 1.00 45.16 ? 19 GLY A C 1
ATOM 156 O O . GLY A 1 24 ? 16.439 35.519 6.855 1.00 40.61 ? 19 GLY A O 1
ATOM 157 N N . ARG A 1 25 ? 16.418 34.786 9.014 1.00 50.95 ? 20 ARG A N 1
ATOM 158 C CA . ARG A 1 25 ? 17.886 34.813 9.305 1.00 48.41 ? 20 ARG A CA 1
ATOM 159 C C . ARG A 1 25 ? 18.643 33.560 8.805 1.00 48.72 ? 20 ARG A C 1
ATOM 160 O O . ARG A 1 25 ? 19.880 33.513 8.783 1.00 46.20 ? 20 ARG A O 1
ATOM 161 C CB . ARG A 1 25 ? 18.168 35.084 10.802 1.00 45.66 ? 20 ARG A CB 1
ATOM 162 C CG . ARG A 1 25 ? 17.580 36.385 11.383 1.00 45.52 ? 20 ARG A CG 1
ATOM 163 C CD . ARG A 1 25 ? 18.315 37.659 11.001 1.00 46.21 ? 20 ARG A CD 1
ATOM 164 N NE . ARG A 1 25 ? 19.761 37.452 11.078 1.00 53.43 ? 20 ARG A NE 1
ATOM 165 C CZ . ARG A 1 25 ? 20.687 38.166 10.426 1.00 55.36 ? 20 ARG A CZ 1
ATOM 166 N NH1 . ARG A 1 25 ? 20.339 39.183 9.633 1.00 55.02 ? 20 ARG A NH1 1
ATOM 167 N NH2 . ARG A 1 25 ? 21.979 37.853 10.561 1.00 53.00 ? 20 ARG A NH2 1
ATOM 168 N N . MET A 1 26 ? 17.867 32.567 8.382 1.00 50.52 ? 21 MET A N 1
ATOM 169 C CA . MET A 1 26 ? 18.323 31.384 7.634 1.00 49.07 ? 21 MET A CA 1
ATOM 170 C C . MET A 1 26 ? 19.158 31.610 6.328 1.00 47.25 ? 21 MET A C 1
ATOM 171 O O . MET A 1 26 ? 18.788 32.422 5.464 1.00 45.55 ? 21 MET A O 1
ATOM 172 C CB . MET A 1 26 ? 17.060 30.590 7.312 1.00 48.94 ? 21 MET A CB 1
ATOM 173 C CG . MET A 1 26 ? 17.156 29.674 6.116 1.00 47.88 ? 21 MET A CG 1
ATOM 174 S SD . MET A 1 26 ? 15.546 28.962 5.810 1.00 49.91 ? 21 MET A SD 1
ATOM 175 C CE . MET A 1 26 ? 15.068 28.317 7.438 1.00 55.72 ? 21 MET A CE 1
ATOM 176 N N . LYS A 1 27 ? 20.260 30.866 6.191 1.00 42.92 ? 22 LYS A N 1
ATOM 177 C CA . LYS A 1 27 ? 21.107 30.864 4.979 1.00 44.28 ? 22 LYS A CA 1
ATOM 178 C C . LYS A 1 27 ? 20.471 30.248 3.711 1.00 43.13 ? 22 LYS A C 1
ATOM 179 O O . LYS A 1 27 ? 19.726 29.266 3.779 1.00 42.73 ? 22 LYS A O 1
ATOM 180 C CB . LYS A 1 27 ? 22.447 30.178 5.274 1.00 47.37 ? 22 LYS A CB 1
ATOM 181 C CG . LYS A 1 27 ? 23.429 31.086 6.006 1.00 53.39 ? 22 LYS A CG 1
ATOM 182 C CD . LYS A 1 27 ? 24.659 30.346 6.514 1.00 60.84 ? 22 LYS A CD 1
ATOM 183 C CE . LYS A 1 27 ? 25.730 31.313 7.025 1.00 65.61 ? 22 LYS A CE 1
ATOM 184 N NZ . LYS A 1 27 ? 26.659 30.674 8.007 1.00 66.56 ? 22 LYS A NZ 1
ATOM 185 N N . VAL A 1 28 ? 20.781 30.805 2.544 1.00 41.18 ? 23 VAL A N 1
ATOM 186 C CA . VAL A 1 28 ? 20.228 30.256 1.295 1.00 43.12 ? 23 VAL A CA 1
ATOM 187 C C . VAL A 1 28 ? 20.258 28.697 1.216 1.00 45.33 ? 23 VAL A C 1
ATOM 188 O O . VAL A 1 28 ? 19.225 28.082 0.947 1.00 44.79 ? 23 VAL A O 1
ATOM 189 C CB . VAL A 1 28 ? 20.840 30.923 0.040 1.00 41.37 ? 23 VAL A CB 1
ATOM 190 C CG1 . VAL A 1 28 ? 20.453 30.166 -1.221 1.00 43.80 ? 23 VAL A CG1 1
ATOM 191 C CG2 . VAL A 1 28 ? 20.387 32.366 -0.061 1.00 40.78 ? 23 VAL A CG2 1
ATOM 192 N N . PHE A 1 29 ? 21.405 28.059 1.482 1.00 47.58 ? 24 PHE A N 1
ATOM 193 C CA . PHE A 1 29 ? 21.460 26.583 1.490 1.00 47.67 ? 24 PHE A CA 1
ATOM 194 C C . PHE A 1 29 ? 20.418 25.925 2.420 1.00 44.97 ? 24 PHE A C 1
ATOM 195 O O . PHE A 1 29 ? 19.804 24.942 2.024 1.00 46.17 ? 24 PHE A O 1
ATOM 196 C CB . PHE A 1 29 ? 22.879 26.020 1.703 1.00 50.89 ? 24 PHE A CB 1
ATOM 197 C CG . PHE A 1 29 ? 23.204 25.667 3.148 1.00 65.84 ? 24 PHE A CG 1
ATOM 198 C CD1 . PHE A 1 29 ? 23.479 26.680 4.113 1.00 70.89 ? 24 PHE A CD1 1
ATOM 199 C CD2 . PHE A 1 29 ? 23.270 24.324 3.564 1.00 68.33 ? 24 PHE A CD2 1
ATOM 200 C CE1 . PHE A 1 29 ? 23.808 26.356 5.436 1.00 64.09 ? 24 PHE A CE1 1
ATOM 201 C CE2 . PHE A 1 29 ? 23.594 24.002 4.897 1.00 66.05 ? 24 PHE A CE2 1
ATOM 202 C CZ . PHE A 1 29 ? 23.862 25.014 5.824 1.00 63.95 ? 24 PHE A CZ 1
ATOM 203 N N . SER A 1 30 ? 20.180 26.456 3.621 1.00 42.23 ? 25 SER A N 1
ATOM 204 C CA . SER A 1 30 ? 19.080 25.908 4.454 1.00 43.34 ? 25 SER A CA 1
ATOM 205 C C . SER A 1 30 ? 17.734 25.980 3.736 1.00 41.75 ? 25 SER A C 1
ATOM 206 O O . SER A 1 30 ? 17.000 24.985 3.606 1.00 38.89 ? 25 SER A O 1
ATOM 207 C CB . SER A 1 30 ? 18.965 26.618 5.795 1.00 43.30 ? 25 SER A CB 1
ATOM 208 O OG . SER A 1 30 ? 19.962 26.152 6.675 1.00 48.61 ? 25 SER A OG 1
ATOM 209 N N . LEU A 1 31 ? 17.431 27.174 3.249 1.00 42.76 ? 26 LEU A N 1
ATOM 210 C CA . LEU A 1 31 ? 16.239 27.387 2.468 1.00 41.89 ? 26 LEU A CA 1
ATOM 211 C C . LEU A 1 31 ? 16.102 26.331 1.398 1.00 41.69 ? 26 LEU A C 1
ATOM 212 O O . LEU A 1 31 ? 15.026 25.748 1.247 1.00 42.54 ? 26 LEU A O 1
ATOM 213 C CB . LEU A 1 31 ? 16.270 28.764 1.820 1.00 43.05 ? 26 LEU A CB 1
ATOM 214 C CG . LEU A 1 31 ? 15.081 29.044 0.896 1.00 45.94 ? 26 LEU A CG 1
ATOM 215 C CD1 . LEU A 1 31 ? 13.787 28.912 1.688 1.00 43.75 ? 26 LEU A CD1 1
ATOM 216 C CD2 . LEU A 1 31 ? 15.194 30.398 0.189 1.00 43.00 ? 26 LEU A CD2 1
ATOM 217 N N . ILE A 1 32 ? 17.189 26.086 0.665 1.00 39.33 ? 27 ILE A N 1
ATOM 218 C CA . ILE A 1 32 ? 17.123 25.222 -0.502 1.00 40.20 ? 27 ILE A CA 1
ATOM 219 C C . ILE A 1 32 ? 16.579 23.840 -0.147 1.00 42.83 ? 27 ILE A C 1
ATOM 220 O O . ILE A 1 32 ? 15.694 23.303 -0.842 1.00 45.58 ? 27 ILE A O 1
ATOM 221 C CB . ILE A 1 32 ? 18.476 25.091 -1.204 1.00 39.30 ? 27 ILE A CB 1
ATOM 222 C CG1 . ILE A 1 32 ? 19.010 26.467 -1.569 1.00 41.42 ? 27 ILE A CG1 1
ATOM 223 C CG2 . ILE A 1 32 ? 18.325 24.258 -2.463 1.00 39.47 ? 27 ILE A CG2 1
ATOM 224 C CD1 . ILE A 1 32 ? 20.269 26.433 -2.397 1.00 39.94 ? 27 ILE A CD1 1
ATOM 225 N N . GLN A 1 33 ? 17.098 23.280 0.943 1.00 40.65 ? 28 GLN A N 1
ATOM 226 C CA . GLN A 1 33 ? 16.678 21.980 1.418 1.00 39.11 ? 28 GLN A CA 1
ATOM 227 C C . GLN A 1 33 ? 15.211 22.017 1.781 1.00 40.08 ? 28 GLN A C 1
ATOM 228 O O . GLN A 1 33 ? 14.449 21.160 1.346 1.00 39.82 ? 28 GLN A O 1
ATOM 229 C CB . GLN A 1 33 ? 17.502 21.590 2.629 1.00 42.04 ? 28 GLN A CB 1
ATOM 230 C CG . GLN A 1 33 ? 18.999 21.620 2.378 1.00 40.17 ? 28 GLN A CG 1
ATOM 231 C CD . GLN A 1 33 ? 19.788 21.186 3.581 1.00 40.65 ? 28 GLN A CD 1
ATOM 232 O OE1 . GLN A 1 33 ? 20.583 21.954 4.096 1.00 44.15 ? 28 GLN A OE1 1
ATOM 233 N NE2 . GLN A 1 33 ? 19.560 19.956 4.050 1.00 40.80 ? 28 GLN A NE2 1
ATOM 234 N N . GLN A 1 34 ? 14.820 23.037 2.546 1.00 40.30 ? 29 GLN A N 1
ATOM 235 C CA . GLN A 1 34 ? 13.439 23.196 2.991 1.00 41.32 ? 29 GLN A CA 1
ATOM 236 C C . GLN A 1 34 ? 12.471 23.243 1.834 1.00 42.69 ? 29 GLN A C 1
ATOM 237 O O . GLN A 1 34 ? 11.315 22.825 1.953 1.00 45.68 ? 29 GLN A O 1
ATOM 238 C CB . GLN A 1 34 ? 13.282 24.503 3.727 1.00 41.76 ? 29 GLN A CB 1
ATOM 239 C CG . GLN A 1 34 ? 14.164 24.659 4.922 1.00 45.89 ? 29 GLN A CG 1
ATOM 240 C CD . GLN A 1 34 ? 13.585 23.986 6.128 1.00 49.24 ? 29 GLN A CD 1
ATOM 241 O OE1 . GLN A 1 34 ? 12.695 23.113 6.013 1.00 48.76 ? 29 GLN A OE1 1
ATOM 242 N NE2 . GLN A 1 34 ? 14.093 24.371 7.307 1.00 48.73 ? 29 GLN A NE2 1
ATOM 243 N N . ALA A 1 35 ? 12.930 23.819 0.729 1.00 40.70 ? 30 ALA A N 1
ATOM 244 C CA . ALA A 1 35 ? 12.104 23.952 -0.430 1.00 38.88 ? 30 ALA A CA 1
ATOM 245 C C . ALA A 1 35 ? 11.956 22.559 -1.030 1.00 42.51 ? 30 ALA A C 1
ATOM 246 O O . ALA A 1 35 ? 10.854 22.155 -1.443 1.00 46.95 ? 30 ALA A O 1
ATOM 247 C CB . ALA A 1 35 ? 12.742 24.906 -1.411 1.00 36.63 ? 30 ALA A CB 1
ATOM 248 N N . VAL A 1 36 ? 13.048 21.803 -1.050 1.00 38.81 ? 31 VAL A N 1
ATOM 249 C CA . VAL A 1 36 ? 13.009 20.517 -1.708 1.00 38.68 ? 31 VAL A CA 1
ATOM 250 C C . VAL A 1 36 ? 12.042 19.591 -0.991 1.00 42.66 ? 31 VAL A C 1
ATOM 251 O O . VAL A 1 36 ? 11.202 18.972 -1.641 1.00 46.17 ? 31 VAL A O 1
ATOM 252 C CB . VAL A 1 36 ? 14.404 19.907 -1.835 1.00 37.39 ? 31 VAL A CB 1
ATOM 253 C CG1 . VAL A 1 36 ? 14.322 18.414 -2.095 1.00 34.46 ? 31 VAL A CG1 1
ATOM 254 C CG2 . VAL A 1 36 ? 15.176 20.634 -2.933 1.00 38.56 ? 31 VAL A CG2 1
ATOM 255 N N . THR A 1 37 ? 12.138 19.539 0.344 1.00 45.68 ? 32 THR A N 1
ATOM 256 C CA . THR A 1 37 ? 11.330 18.650 1.187 1.00 41.89 ? 32 THR A CA 1
ATOM 257 C C . THR A 1 37 ? 9.885 18.753 0.778 1.00 39.27 ? 32 THR A C 1
ATOM 258 O O . THR A 1 37 ? 9.217 17.742 0.602 1.00 39.38 ? 32 THR A O 1
ATOM 259 C CB . THR A 1 37 ? 11.410 19.025 2.688 1.00 46.39 ? 32 THR A CB 1
ATOM 260 O OG1 . THR A 1 37 ? 12.599 19.768 2.965 1.00 55.38 ? 32 THR A OG1 1
ATOM 261 C CG2 . THR A 1 37 ? 11.428 17.797 3.550 1.00 51.10 ? 32 THR A CG2 1
ATOM 262 N N . ARG A 1 38 ? 9.436 19.995 0.597 1.00 38.91 ? 33 ARG A N 1
ATOM 263 C CA . ARG A 1 38 ? 8.020 20.349 0.396 1.00 42.19 ? 33 ARG A CA 1
ATOM 264 C C . ARG A 1 38 ? 7.542 20.051 -1.011 1.00 41.95 ? 33 ARG A C 1
ATOM 265 O O . ARG A 1 38 ? 6.456 19.484 -1.214 1.00 37.55 ? 33 ARG A O 1
ATOM 266 C CB . ARG A 1 38 ? 7.798 21.837 0.730 1.00 43.36 ? 33 ARG A CB 1
ATOM 267 C CG . ARG A 1 38 ? 8.163 22.162 2.171 1.00 44.09 ? 33 ARG A CG 1
ATOM 268 C CD . ARG A 1 38 ? 7.699 23.528 2.617 1.00 45.96 ? 33 ARG A CD 1
ATOM 269 N NE . ARG A 1 38 ? 7.636 23.621 4.076 1.00 47.55 ? 33 ARG A NE 1
ATOM 270 C CZ . ARG A 1 38 ? 8.688 23.637 4.894 1.00 46.01 ? 33 ARG A CZ 1
ATOM 271 N NH1 . ARG A 1 38 ? 9.924 23.559 4.405 1.00 48.13 ? 33 ARG A NH1 1
ATOM 272 N NH2 . ARG A 1 38 ? 8.500 23.722 6.211 1.00 42.50 ? 33 ARG A NH2 1
ATOM 273 N N . TYR A 1 39 ? 8.368 20.476 -1.963 1.00 43.25 ? 34 TYR A N 1
ATOM 274 C CA . TYR A 1 39 ? 8.288 20.047 -3.331 1.00 45.00 ? 34 TYR A CA 1
ATOM 275 C C . TYR A 1 39 ? 8.168 18.524 -3.469 1.00 49.02 ? 34 TYR A C 1
ATOM 276 O O . TYR A 1 39 ? 7.242 18.029 -4.120 1.00 48.18 ? 34 TYR A O 1
ATOM 277 C CB . TYR A 1 39 ? 9.514 20.519 -4.069 1.00 45.02 ? 34 TYR A CB 1
ATOM 278 C CG . TYR A 1 39 ? 9.487 20.067 -5.491 1.00 50.96 ? 34 TYR A CG 1
ATOM 279 C CD1 . TYR A 1 39 ? 8.453 20.461 -6.345 1.00 52.06 ? 34 TYR A CD1 1
ATOM 280 C CD2 . TYR A 1 39 ? 10.475 19.219 -5.996 1.00 53.25 ? 34 TYR A CD2 1
ATOM 281 C CE1 . TYR A 1 39 ? 8.418 20.033 -7.664 1.00 53.33 ? 34 TYR A CE1 1
ATOM 282 C CE2 . TYR A 1 39 ? 10.446 18.793 -7.319 1.00 50.50 ? 34 TYR A CE2 1
ATOM 283 C CZ . TYR A 1 39 ? 9.416 19.201 -8.137 1.00 50.77 ? 34 TYR A CZ 1
ATOM 284 O OH . TYR A 1 39 ? 9.377 18.788 -9.430 1.00 51.75 ? 34 TYR A OH 1
ATOM 285 N N . ARG A 1 40 ? 9.109 17.789 -2.869 1.00 55.04 ? 35 ARG A N 1
ATOM 286 C CA . ARG A 1 40 ? 9.013 16.322 -2.775 1.00 58.92 ? 35 ARG A CA 1
ATOM 287 C C . ARG A 1 40 ? 7.584 15.883 -2.399 1.00 58.71 ? 35 ARG A C 1
ATOM 288 O O . ARG A 1 40 ? 6.970 15.051 -3.096 1.00 63.92 ? 35 ARG A O 1
ATOM 289 C CB . ARG A 1 40 ? 10.046 15.722 -1.790 1.00 60.68 ? 35 ARG A CB 1
ATOM 290 C CG . ARG A 1 40 ? 11.487 15.654 -2.295 1.00 66.36 ? 35 ARG A CG 1
ATOM 291 C CD . ARG A 1 40 ? 12.227 14.419 -1.792 1.00 70.32 ? 35 ARG A CD 1
ATOM 292 N NE . ARG A 1 40 ? 12.058 13.294 -2.720 1.00 87.95 ? 35 ARG A NE 1
ATOM 293 C CZ . ARG A 1 40 ? 12.895 12.252 -2.847 1.00 104.44 ? 35 ARG A CZ 1
ATOM 294 N NH1 . ARG A 1 40 ? 13.997 12.164 -2.093 1.00 108.24 ? 35 ARG A NH1 1
ATOM 295 N NH2 . ARG A 1 40 ? 12.632 11.287 -3.736 1.00 93.52 ? 35 ARG A NH2 1
ATOM 296 N N . LYS A 1 41 ? 7.051 16.464 -1.324 1.00 52.88 ? 36 LYS A N 1
ATOM 297 C CA . LYS A 1 41 ? 5.723 16.102 -0.842 1.00 52.41 ? 36 LYS A CA 1
ATOM 298 C C . LYS A 1 41 ? 4.628 16.451 -1.852 1.00 56.44 ? 36 LYS A C 1
ATOM 299 O O . LYS A 1 41 ? 3.601 15.768 -1.948 1.00 54.67 ? 36 LYS A O 1
ATOM 300 C CB . LYS A 1 41 ? 5.423 16.795 0.473 1.00 48.62 ? 36 LYS A CB 1
ATOM 301 C CG . LYS A 1 41 ? 6.344 16.422 1.613 1.00 49.00 ? 36 LYS A CG 1
ATOM 302 C CD . LYS A 1 41 ? 5.581 16.622 2.900 1.00 52.62 ? 36 LYS A CD 1
ATOM 303 C CE . LYS A 1 41 ? 6.469 17.017 4.065 1.00 58.19 ? 36 LYS A CE 1
ATOM 304 N NZ . LYS A 1 41 ? 5.609 17.324 5.259 1.00 57.28 ? 36 LYS A NZ 1
ATOM 305 N N . ALA A 1 42 ? 4.847 17.509 -2.619 1.00 56.79 ? 37 ALA A N 1
ATOM 306 C CA . ALA A 1 42 ? 3.795 18.006 -3.479 1.00 55.06 ? 37 ALA A CA 1
ATOM 307 C C . ALA A 1 42 ? 3.734 17.254 -4.782 1.00 57.31 ? 37 ALA A C 1
ATOM 308 O O . ALA A 1 42 ? 2.788 17.416 -5.533 1.00 61.30 ? 37 ALA A O 1
ATOM 309 C CB . ALA A 1 42 ? 3.969 19.498 -3.735 1.00 52.19 ? 37 ALA A CB 1
ATOM 310 N N . VAL A 1 43 ? 4.717 16.426 -5.080 1.00 59.65 ? 38 VAL A N 1
ATOM 311 C CA . VAL A 1 43 ? 4.834 16.079 -6.476 1.00 66.89 ? 38 VAL A CA 1
ATOM 312 C C . VAL A 1 43 ? 4.870 14.597 -6.823 1.00 72.87 ? 38 VAL A C 1
ATOM 313 O O . VAL A 1 43 ? 4.489 14.239 -7.936 1.00 73.73 ? 38 VAL A O 1
ATOM 314 C CB . VAL A 1 43 ? 5.953 16.904 -7.152 1.00 70.81 ? 38 VAL A CB 1
ATOM 315 C CG1 . VAL A 1 43 ? 7.289 16.168 -7.090 1.00 73.66 ? 38 VAL A CG1 1
ATOM 316 C CG2 . VAL A 1 43 ? 5.558 17.321 -8.570 1.00 63.56 ? 38 VAL A CG2 1
ATOM 317 N N . ALA A 1 44 ? 5.323 13.744 -5.902 1.00 81.25 ? 39 ALA A N 1
ATOM 318 C CA . ALA A 1 44 ? 5.102 12.272 -6.014 1.00 94.72 ? 39 ALA A CA 1
ATOM 319 C C . ALA A 1 44 ? 5.723 11.486 -7.224 1.00 95.90 ? 39 ALA A C 1
ATOM 320 O O . ALA A 1 44 ? 5.688 11.943 -8.372 1.00 89.63 ? 39 ALA A O 1
ATOM 321 C CB . ALA A 1 44 ? 3.600 11.947 -5.877 1.00 90.07 ? 39 ALA A CB 1
ATOM 322 N N . LYS A 1 45 ? 6.260 10.287 -6.985 1.00 94.48 ? 40 LYS A N 1
ATOM 323 C CA . LYS A 1 45 ? 6.359 9.625 -5.671 1.00 99.39 ? 40 LYS A CA 1
ATOM 324 C C . LYS A 1 45 ? 7.271 8.428 -5.918 1.00 100.92 ? 40 LYS A C 1
ATOM 325 O O . LYS A 1 45 ? 7.458 7.575 -5.037 1.00 102.77 ? 40 LYS A O 1
ATOM 326 C CB . LYS A 1 45 ? 4.968 9.182 -5.130 1.00 88.54 ? 40 LYS A CB 1
ATOM 327 C CG . LYS A 1 45 ? 4.778 9.024 -3.603 1.00 82.50 ? 40 LYS A CG 1
ATOM 328 C CD . LYS A 1 45 ? 5.881 9.544 -2.667 1.00 79.55 ? 40 LYS A CD 1
ATOM 329 C CE . LYS A 1 45 ? 6.212 11.039 -2.782 1.00 82.92 ? 40 LYS A CE 1
ATOM 330 N NZ . LYS A 1 45 ? 5.069 11.984 -2.617 1.00 73.26 ? 40 LYS A NZ 1
ATOM 331 N N . ASP A 1 46 ? 7.853 8.421 -7.126 1.00 97.26 ? 41 ASP A N 1
ATOM 332 C CA . ASP A 1 46 ? 8.590 7.287 -7.713 1.00 100.31 ? 41 ASP A CA 1
ATOM 333 C C . ASP A 1 46 ? 9.718 6.705 -6.821 1.00 106.06 ? 41 ASP A C 1
ATOM 334 O O . ASP A 1 46 ? 10.468 7.469 -6.198 1.00 104.04 ? 41 ASP A O 1
ATOM 335 C CB . ASP A 1 46 ? 9.151 7.703 -9.078 1.00 93.93 ? 41 ASP A CB 1
ATOM 336 C CG . ASP A 1 46 ? 9.678 6.530 -9.861 1.00 92.21 ? 41 ASP A CG 1
ATOM 337 O OD1 . ASP A 1 46 ? 8.862 5.863 -10.525 1.00 92.24 ? 41 ASP A OD1 1
ATOM 338 O OD2 . ASP A 1 46 ? 10.902 6.262 -9.797 1.00 85.18 ? 41 ASP A OD2 1
ATOM 339 N N . PRO A 1 47 ? 9.850 5.352 -6.770 1.00 106.91 ? 42 PRO A N 1
ATOM 340 C CA . PRO A 1 47 ? 10.788 4.681 -5.839 1.00 103.40 ? 42 PRO A CA 1
ATOM 341 C C . PRO A 1 47 ? 12.263 5.153 -5.891 1.00 93.95 ? 42 PRO A C 1
ATOM 342 O O . PRO A 1 47 ? 12.939 5.177 -4.856 1.00 79.28 ? 42 PRO A O 1
ATOM 343 C CB . PRO A 1 47 ? 10.677 3.195 -6.238 1.00 107.19 ? 42 PRO A CB 1
ATOM 344 C CG . PRO A 1 47 ? 10.099 3.201 -7.621 1.00 105.28 ? 42 PRO A CG 1
ATOM 345 C CD . PRO A 1 47 ? 9.144 4.362 -7.607 1.00 104.89 ? 42 PRO A CD 1
ATOM 346 N N . ASN A 1 48 ? 12.753 5.517 -7.077 1.00 88.06 ? 43 ASN A N 1
ATOM 347 C CA . ASN A 1 48 ? 14.141 5.987 -7.216 1.00 88.71 ? 43 ASN A CA 1
ATOM 348 C C . ASN A 1 48 ? 14.300 7.488 -7.539 1.00 88.78 ? 43 ASN A C 1
ATOM 349 O O . ASN A 1 48 ? 15.332 7.912 -8.080 1.00 81.70 ? 43 ASN A O 1
ATOM 350 C CB . ASN A 1 48 ? 14.990 5.076 -8.155 1.00 87.80 ? 43 ASN A CB 1
ATOM 351 C CG . ASN A 1 48 ? 14.563 5.122 -9.628 1.00 84.50 ? 43 ASN A CG 1
ATOM 352 O OD1 . ASN A 1 48 ? 13.468 4.668 -9.994 1.00 81.88 ? 43 ASN A OD1 1
ATOM 353 N ND2 . ASN A 1 48 ? 15.458 5.623 -10.488 1.00 72.57 ? 43 ASN A ND2 1
ATOM 354 N N . TYR A 1 49 ? 13.282 8.278 -7.181 1.00 86.39 ? 44 TYR A N 1
ATOM 355 C CA . TYR A 1 49 ? 13.281 9.722 -7.423 1.00 83.73 ? 44 TYR A CA 1
ATOM 356 C C . TYR A 1 49 ? 14.545 10.371 -6.898 1.00 82.63 ? 44 TYR A C 1
ATOM 357 O O . TYR A 1 49 ? 15.194 9.839 -6.002 1.00 90.16 ? 44 TYR A O 1
ATOM 358 C CB . TYR A 1 49 ? 12.079 10.395 -6.754 1.00 90.49 ? 44 TYR A CB 1
ATOM 359 C CG . TYR A 1 49 ? 11.886 11.823 -7.210 1.00 94.74 ? 44 TYR A CG 1
ATOM 360 C CD1 . TYR A 1 49 ? 12.548 12.872 -6.572 1.00 89.35 ? 44 TYR A CD1 1
ATOM 361 C CD2 . TYR A 1 49 ? 11.056 12.123 -8.301 1.00 94.90 ? 44 TYR A CD2 1
ATOM 362 C CE1 . TYR A 1 49 ? 12.398 14.176 -7.006 1.00 90.88 ? 44 TYR A CE1 1
ATOM 363 C CE2 . TYR A 1 49 ? 10.887 13.428 -8.730 1.00 90.41 ? 44 TYR A CE2 1
ATOM 364 C CZ . TYR A 1 49 ? 11.564 14.450 -8.080 1.00 89.12 ? 44 TYR A CZ 1
ATOM 365 O OH . TYR A 1 49 ? 11.417 15.752 -8.498 1.00 84.89 ? 44 TYR A OH 1
ATOM 366 N N . TRP A 1 50 ? 14.887 11.522 -7.463 1.00 79.20 ? 45 TRP A N 1
ATOM 367 C CA . TRP A 1 50 ? 15.990 12.329 -6.973 1.00 72.73 ? 45 TRP A CA 1
ATOM 368 C C . TRP A 1 50 ? 15.860 13.719 -7.466 1.00 71.68 ? 45 TRP A C 1
ATOM 369 O O . TRP A 1 50 ? 15.401 13.951 -8.586 1.00 70.55 ? 45 TRP A O 1
ATOM 370 C CB . TRP A 1 50 ? 17.320 11.768 -7.440 1.00 73.76 ? 45 TRP A CB 1
ATOM 371 C CG . TRP A 1 50 ? 17.468 11.620 -8.936 1.00 72.60 ? 45 TRP A CG 1
ATOM 372 C CD1 . TRP A 1 50 ? 17.111 10.525 -9.721 1.00 73.17 ? 45 TRP A CD1 1
ATOM 373 C CD2 . TRP A 1 50 ? 18.051 12.585 -9.873 1.00 71.50 ? 45 TRP A CD2 1
ATOM 374 N NE1 . TRP A 1 50 ? 17.416 10.741 -11.039 1.00 76.57 ? 45 TRP A NE1 1
ATOM 375 C CE2 . TRP A 1 50 ? 17.990 11.955 -11.202 1.00 77.08 ? 45 TRP A CE2 1
ATOM 376 C CE3 . TRP A 1 50 ? 18.593 13.853 -9.755 1.00 67.73 ? 45 TRP A CE3 1
ATOM 377 C CZ2 . TRP A 1 50 ? 18.459 12.594 -12.344 1.00 78.18 ? 45 TRP A CZ2 1
ATOM 378 C CZ3 . TRP A 1 50 ? 19.066 14.487 -10.910 1.00 72.73 ? 45 TRP A CZ3 1
ATOM 379 C CH2 . TRP A 1 50 ? 18.997 13.873 -12.175 1.00 78.57 ? 45 TRP A CH2 1
ATOM 380 N N . ILE A 1 51 ? 16.286 14.666 -6.643 1.00 66.89 ? 46 ILE A N 1
ATOM 381 C CA . ILE A 1 51 ? 16.294 16.052 -7.080 1.00 63.35 ? 46 ILE A CA 1
ATOM 382 C C . ILE A 1 51 ? 17.628 16.765 -6.782 1.00 59.31 ? 46 ILE A C 1
ATOM 383 O O . ILE A 1 51 ? 18.166 16.675 -5.680 1.00 55.22 ? 46 ILE A O 1
ATOM 384 C CB . ILE A 1 51 ? 15.026 16.785 -6.581 1.00 60.24 ? 46 ILE A CB 1
ATOM 385 C CG1 . ILE A 1 51 ? 15.123 18.280 -6.813 1.00 55.54 ? 46 ILE A CG1 1
ATOM 386 C CG2 . ILE A 1 51 ? 14.751 16.450 -5.125 1.00 58.10 ? 46 ILE A CG2 1
ATOM 387 C CD1 . ILE A 1 51 ? 13.776 18.900 -7.045 1.00 59.37 ? 46 ILE A CD1 1
ATOM 388 N N . GLN A 1 52 ? 18.176 17.437 -7.793 1.00 60.12 ? 47 GLN A N 1
ATOM 389 C CA . GLN A 1 52 ? 19.413 18.195 -7.615 1.00 62.46 ? 47 GLN A CA 1
ATOM 390 C C . GLN A 1 52 ? 19.207 19.669 -7.894 1.00 59.73 ? 47 GLN A C 1
ATOM 391 O O . GLN A 1 52 ? 18.894 20.070 -9.009 1.00 60.43 ? 47 GLN A O 1
ATOM 392 C CB . GLN A 1 52 ? 20.563 17.623 -8.456 1.00 65.77 ? 47 GLN A CB 1
ATOM 393 C CG . GLN A 1 52 ? 21.295 16.455 -7.789 1.00 71.36 ? 47 GLN A CG 1
ATOM 394 C CD . GLN A 1 52 ? 22.112 16.864 -6.557 1.00 76.56 ? 47 GLN A CD 1
ATOM 395 O OE1 . GLN A 1 52 ? 21.928 16.315 -5.451 1.00 68.28 ? 47 GLN A OE1 1
ATOM 396 N NE2 . GLN A 1 52 ? 23.024 17.831 -6.744 1.00 76.26 ? 47 GLN A NE2 1
ATOM 397 N N . VAL A 1 53 ? 19.368 20.473 -6.859 1.00 54.50 ? 48 VAL A N 1
ATOM 398 C CA . VAL A 1 53 ? 19.244 21.909 -7.013 1.00 53.73 ? 48 VAL A CA 1
ATOM 399 C C . VAL A 1 53 ? 20.602 22.511 -7.311 1.00 51.28 ? 48 VAL A C 1
ATOM 400 O O . VAL A 1 53 ? 21.589 22.241 -6.622 1.00 51.81 ? 48 VAL A O 1
ATOM 401 C CB . VAL A 1 53 ? 18.624 22.554 -5.768 1.00 50.26 ? 48 VAL A CB 1
ATOM 402 C CG1 . VAL A 1 53 ? 18.874 24.039 -5.729 1.00 48.54 ? 48 VAL A CG1 1
ATOM 403 C CG2 . VAL A 1 53 ? 17.141 22.288 -5.761 1.00 52.95 ? 48 VAL A CG2 1
ATOM 404 N N . HIS A 1 54 ? 20.640 23.327 -8.352 1.00 49.05 ? 49 HIS A N 1
ATOM 405 C CA . HIS A 1 54 ? 21.869 23.985 -8.740 1.00 50.56 ? 49 HIS A CA 1
ATOM 406 C C . HIS A 1 54 ? 21.954 25.337 -8.128 1.00 48.83 ? 49 HIS A C 1
ATOM 407 O O . HIS A 1 54 ? 22.927 25.631 -7.441 1.00 51.08 ? 49 HIS A O 1
ATOM 408 C CB . HIS A 1 54 ? 22.010 24.011 -10.265 1.00 56.46 ? 49 HIS A CB 1
ATOM 409 C CG . HIS A 1 54 ? 21.966 22.638 -10.876 1.00 60.53 ? 49 HIS A CG 1
ATOM 410 N ND1 . HIS A 1 54 ? 22.862 21.672 -10.550 1.00 58.48 ? 49 HIS A ND1 1
ATOM 411 C CD2 . HIS A 1 54 ? 21.060 22.060 -11.762 1.00 61.68 ? 49 HIS A CD2 1
ATOM 412 C CE1 . HIS A 1 54 ? 22.550 20.542 -11.205 1.00 59.77 ? 49 HIS A CE1 1
ATOM 413 N NE2 . HIS A 1 54 ? 21.451 20.781 -11.954 1.00 63.30 ? 49 HIS A NE2 1
ATOM 414 N N . ARG A 1 55 ? 20.923 26.155 -8.340 1.00 49.99 ? 50 ARG A N 1
ATOM 415 C CA . ARG A 1 55 ? 20.822 27.461 -7.700 1.00 49.87 ? 50 ARG A CA 1
ATOM 416 C C . ARG A 1 55 ? 19.379 27.976 -7.563 1.00 55.61 ? 50 ARG A C 1
ATOM 417 O O . ARG A 1 55 ? 18.481 27.539 -8.319 1.00 57.66 ? 50 ARG A O 1
ATOM 418 C CB . ARG A 1 55 ? 21.681 28.473 -8.449 1.00 48.14 ? 50 ARG A CB 1
ATOM 419 C CG . ARG A 1 55 ? 21.299 28.696 -9.886 1.00 43.97 ? 50 ARG A CG 1
ATOM 420 C CD . ARG A 1 55 ? 22.462 29.350 -10.593 1.00 45.53 ? 50 ARG A CD 1
ATOM 421 N NE . ARG A 1 55 ? 22.037 29.824 -11.907 1.00 51.45 ? 50 ARG A NE 1
ATOM 422 C CZ . ARG A 1 55 ? 21.928 29.051 -12.992 1.00 50.43 ? 50 ARG A CZ 1
ATOM 423 N NH1 . ARG A 1 55 ? 22.204 27.745 -12.947 1.00 42.79 ? 50 ARG A NH1 1
ATOM 424 N NH2 . ARG A 1 55 ? 21.513 29.591 -14.132 1.00 55.83 ? 50 ARG A NH2 1
ATOM 425 N N . LEU A 1 56 ? 19.180 28.874 -6.578 1.00 49.51 ? 51 LEU A N 1
ATOM 426 C CA . LEU A 1 56 ? 17.997 29.728 -6.445 1.00 45.30 ? 51 LEU A CA 1
ATOM 427 C C . LEU A 1 56 ? 18.223 31.092 -7.090 1.00 46.12 ? 51 LEU A C 1
ATOM 428 O O . LEU A 1 56 ? 19.338 31.607 -7.104 1.00 47.69 ? 51 LEU A O 1
ATOM 429 C CB . LEU A 1 56 ? 17.673 29.959 -4.975 1.00 48.22 ? 51 LEU A CB 1
ATOM 430 C CG . LEU A 1 56 ? 16.569 29.190 -4.253 1.00 47.52 ? 51 LEU A CG 1
ATOM 431 C CD1 . LEU A 1 56 ? 16.949 27.727 -4.180 1.00 51.94 ? 51 LEU A CD1 1
ATOM 432 C CD2 . LEU A 1 56 ? 16.400 29.734 -2.850 1.00 43.87 ? 51 LEU A CD2 1
ATOM 433 N N . GLU A 1 57 ? 17.152 31.686 -7.609 1.00 49.79 ? 52 GLU A N 1
ATOM 434 C CA . GLU A 1 57 ? 17.204 32.984 -8.308 1.00 50.71 ? 52 GLU A CA 1
ATOM 435 C C . GLU A 1 57 ? 16.017 33.884 -7.955 1.00 50.54 ? 52 GLU A C 1
ATOM 436 O O . GLU A 1 57 ? 14.987 33.413 -7.436 1.00 44.78 ? 52 GLU A O 1
ATOM 437 C CB . GLU A 1 57 ? 17.230 32.794 -9.829 1.00 48.02 ? 52 GLU A CB 1
ATOM 438 C CG . GLU A 1 57 ? 18.491 32.142 -10.365 1.00 52.28 ? 52 GLU A CG 1
ATOM 439 C CD . GLU A 1 57 ? 18.493 32.071 -11.888 1.00 53.26 ? 52 GLU A CD 1
ATOM 440 O OE1 . GLU A 1 57 ? 17.394 32.299 -12.464 1.00 45.30 ? 52 GLU A OE1 1
ATOM 441 O OE2 . GLU A 1 57 ? 19.588 31.811 -12.486 1.00 48.84 ? 52 GLU A OE2 1
ATOM 442 N N . HIS A 1 58 ? 16.172 35.181 -8.234 1.00 49.32 ? 53 HIS A N 1
ATOM 443 C CA . HIS A 1 58 ? 15.024 36.062 -8.302 1.00 49.70 ? 53 HIS A CA 1
ATOM 444 C C . HIS A 1 58 ? 14.399 35.793 -9.625 1.00 48.92 ? 53 HIS A C 1
ATOM 445 O O . HIS A 1 58 ? 14.936 35.002 -10.401 1.00 49.96 ? 53 HIS A O 1
ATOM 446 C CB . HIS A 1 58 ? 15.434 37.518 -8.118 1.00 49.71 ? 53 HIS A CB 1
ATOM 447 C CG . HIS A 1 58 ? 15.628 37.898 -6.669 1.00 51.50 ? 53 HIS A CG 1
ATOM 448 N ND1 . HIS A 1 58 ? 14.663 37.706 -5.733 1.00 53.06 ? 53 HIS A ND1 1
ATOM 449 C CD2 . HIS A 1 58 ? 16.724 38.444 -5.997 1.00 53.85 ? 53 HIS A CD2 1
ATOM 450 C CE1 . HIS A 1 58 ? 15.111 38.121 -4.529 1.00 56.27 ? 53 HIS A CE1 1
ATOM 451 N NE2 . HIS A 1 58 ? 16.374 38.579 -4.689 1.00 59.14 ? 53 HIS A NE2 1
ATOM 452 N N . GLY A 1 59 ? 13.242 36.389 -9.886 1.00 50.28 ? 54 GLY A N 1
ATOM 453 C CA . GLY A 1 59 ? 12.644 36.319 -11.223 1.00 50.26 ? 54 GLY A CA 1
ATOM 454 C C . GLY A 1 59 ? 13.558 36.886 -12.306 1.00 51.41 ? 54 GLY A C 1
ATOM 455 O O . GLY A 1 59 ? 13.483 36.455 -13.457 1.00 53.29 ? 54 GLY A O 1
ATOM 456 N N . ASP A 1 60 ? 14.400 37.857 -11.918 1.00 51.03 ? 55 ASP A N 1
ATOM 457 C CA . ASP A 1 60 ? 15.519 38.412 -12.707 1.00 51.93 ? 55 ASP A CA 1
ATOM 458 C C . ASP A 1 60 ? 16.457 37.396 -13.346 1.00 55.35 ? 55 ASP A C 1
ATOM 459 O O . ASP A 1 60 ? 16.984 37.634 -14.448 1.00 59.55 ? 55 ASP A O 1
ATOM 460 C CB . ASP A 1 60 ? 16.428 39.249 -11.804 1.00 50.78 ? 55 ASP A CB 1
ATOM 461 C CG . ASP A 1 60 ? 16.051 40.688 -11.781 1.00 54.09 ? 55 ASP A CG 1
ATOM 462 O OD1 . ASP A 1 60 ? 14.887 40.975 -11.458 1.00 58.73 ? 55 ASP A OD1 1
ATOM 463 O OD2 . ASP A 1 60 ? 16.919 41.544 -12.064 1.00 57.59 ? 55 ASP A OD2 1
ATOM 464 N N . GLY A 1 61 ? 16.694 36.293 -12.635 1.00 48.79 ? 56 GLY A N 1
ATOM 465 C CA . GLY A 1 61 ? 17.852 35.454 -12.887 1.00 49.21 ? 56 GLY A CA 1
ATOM 466 C C . GLY A 1 61 ? 18.990 35.898 -11.975 1.00 50.43 ? 56 GLY A C 1
ATOM 467 O O . GLY A 1 61 ? 20.122 35.362 -12.054 1.00 51.80 ? 56 GLY A O 1
ATOM 468 N N . GLY A 1 62 ? 18.690 36.895 -11.132 1.00 47.08 ? 57 GLY A N 1
ATOM 469 C CA . GLY A 1 62 ? 19.575 37.329 -10.046 1.00 46.51 ? 57 GLY A CA 1
ATOM 470 C C . GLY A 1 62 ? 19.885 36.148 -9.164 1.00 45.33 ? 57 GLY A C 1
ATOM 471 O O . GLY A 1 62 ? 18.978 35.530 -8.647 1.00 48.40 ? 57 GLY A O 1
ATOM 472 N N . ILE A 1 63 ? 21.163 35.823 -9.015 1.00 45.41 ? 58 ILE A N 1
ATOM 473 C CA . ILE A 1 63 ? 21.570 34.582 -8.367 1.00 47.08 ? 58 ILE A CA 1
ATOM 474 C C . ILE A 1 63 ? 21.967 34.764 -6.908 1.00 45.14 ? 58 ILE A C 1
ATOM 475 O O . ILE A 1 63 ? 22.936 35.486 -6.599 1.00 44.77 ? 58 ILE A O 1
ATOM 476 C CB . ILE A 1 63 ? 22.715 33.878 -9.138 1.00 47.76 ? 58 ILE A CB 1
ATOM 477 C CG1 . ILE A 1 63 ? 22.260 33.538 -10.563 1.00 52.68 ? 58 ILE A CG1 1
ATOM 478 C CG2 . ILE A 1 63 ? 23.155 32.613 -8.405 1.00 45.42 ? 58 ILE A CG2 1
ATOM 479 C CD1 . ILE A 1 63 ? 23.375 33.273 -11.559 1.00 52.25 ? 58 ILE A CD1 1
ATOM 480 N N . LEU A 1 64 ? 21.241 34.047 -6.038 1.00 45.33 ? 59 LEU A N 1
ATOM 481 C CA . LEU A 1 64 ? 21.408 34.079 -4.558 1.00 45.56 ? 59 LEU A CA 1
ATOM 482 C C . LEU A 1 64 ? 22.546 33.223 -4.039 1.00 44.26 ? 59 LEU A C 1
ATOM 483 O O . LEU A 1 64 ? 22.535 32.005 -4.201 1.00 42.42 ? 59 LEU A O 1
ATOM 484 C CB . LEU A 1 64 ? 20.129 33.623 -3.858 1.00 45.54 ? 59 LEU A CB 1
ATOM 485 C CG . LEU A 1 64 ? 18.893 34.538 -3.780 1.00 48.24 ? 59 LEU A CG 1
ATOM 486 C CD1 . LEU A 1 64 ? 18.441 35.101 -5.127 1.00 49.48 ? 59 LEU A CD1 1
ATOM 487 C CD2 . LEU A 1 64 ? 17.752 33.785 -3.110 1.00 44.60 ? 59 LEU A CD2 1
ATOM 488 N N . ASP A 1 65 ? 23.523 33.857 -3.393 1.00 48.55 ? 60 ASP A N 1
ATOM 489 C CA . ASP A 1 65 ? 24.669 33.103 -2.869 1.00 47.35 ? 60 ASP A CA 1
ATOM 490 C C . ASP A 1 65 ? 24.322 32.170 -1.699 1.00 45.58 ? 60 ASP A C 1
ATOM 491 O O . ASP A 1 65 ? 23.692 32.575 -0.726 1.00 45.32 ? 60 ASP A O 1
ATOM 492 C CB . ASP A 1 65 ? 25.851 34.010 -2.513 1.00 48.21 ? 60 ASP A CB 1
ATOM 493 C CG . ASP A 1 65 ? 27.043 33.213 -2.042 1.00 50.22 ? 60 ASP A CG 1
ATOM 494 O OD1 . ASP A 1 65 ? 27.075 32.897 -0.833 1.00 54.84 ? 60 ASP A OD1 1
ATOM 495 O OD2 . ASP A 1 65 ? 27.899 32.834 -2.879 1.00 48.72 ? 60 ASP A OD2 1
ATOM 496 N N . LEU A 1 66 ? 24.769 30.925 -1.815 1.00 42.41 ? 61 LEU A N 1
ATOM 497 C CA . LEU A 1 66 ? 24.450 29.880 -0.864 1.00 41.33 ? 61 LEU A CA 1
ATOM 498 C C . LEU A 1 66 ? 24.676 30.180 0.608 1.00 42.31 ? 61 LEU A C 1
ATOM 499 O O . LEU A 1 66 ? 24.066 29.542 1.473 1.00 42.48 ? 61 LEU A O 1
ATOM 500 C CB . LEU A 1 66 ? 25.249 28.634 -1.192 1.00 40.47 ? 61 LEU A CB 1
ATOM 501 C CG . LEU A 1 66 ? 24.986 27.900 -2.488 1.00 39.01 ? 61 LEU A CG 1
ATOM 502 C CD1 . LEU A 1 66 ? 25.753 26.601 -2.375 1.00 40.63 ? 61 LEU A CD1 1
ATOM 503 C CD2 . LEU A 1 66 ? 23.509 27.644 -2.676 1.00 37.77 ? 61 LEU A CD2 1
ATOM 504 N N . ASP A 1 67 ? 25.567 31.111 0.905 1.00 41.67 ? 62 ASP A N 1
ATOM 505 C CA . ASP A 1 67 ? 25.912 31.333 2.291 1.00 47.14 ? 62 ASP A CA 1
ATOM 506 C C . ASP A 1 67 ? 25.357 32.634 2.846 1.00 44.59 ? 62 ASP A C 1
ATOM 507 O O . ASP A 1 67 ? 25.620 33.006 4.005 1.00 40.74 ? 62 ASP A O 1
ATOM 508 C CB . ASP A 1 67 ? 27.423 31.207 2.495 1.00 55.95 ? 62 ASP A CB 1
ATOM 509 C CG . ASP A 1 67 ? 27.807 29.979 3.333 1.00 66.02 ? 62 ASP A CG 1
ATOM 510 O OD1 . ASP A 1 67 ? 27.355 29.869 4.508 1.00 64.95 ? 62 ASP A OD1 1
ATOM 511 O OD2 . ASP A 1 67 ? 28.590 29.144 2.818 1.00 73.00 ? 62 ASP A OD2 1
ATOM 512 N N . ASP A 1 68 ? 24.571 33.300 2.005 1.00 43.66 ? 63 ASP A N 1
ATOM 513 C CA . ASP A 1 68 ? 23.935 34.569 2.329 1.00 44.24 ? 63 ASP A CA 1
ATOM 514 C C . ASP A 1 68 ? 22.716 34.319 3.173 1.00 44.72 ? 63 ASP A C 1
ATOM 515 O O . ASP A 1 68 ? 22.007 33.325 2.942 1.00 42.79 ? 63 ASP A O 1
ATOM 516 C CB . ASP A 1 68 ? 23.515 35.306 1.057 1.00 41.91 ? 63 ASP A CB 1
ATOM 517 C CG . ASP A 1 68 ? 24.605 36.202 0.512 1.00 42.26 ? 63 ASP A CG 1
ATOM 518 O OD1 . ASP A 1 68 ? 25.501 36.582 1.268 1.00 39.98 ? 63 ASP A OD1 1
ATOM 519 O OD2 . ASP A 1 68 ? 24.582 36.532 -0.687 1.00 48.43 ? 63 ASP A OD2 1
ATOM 520 N N . ILE A 1 69 ? 22.496 35.214 4.149 1.00 44.68 ? 64 ILE A N 1
ATOM 521 C CA . ILE A 1 69 ? 21.313 35.200 5.028 1.00 44.69 ? 64 ILE A CA 1
ATOM 522 C C . ILE A 1 69 ? 20.131 35.494 4.124 1.00 43.45 ? 64 ILE A C 1
ATOM 523 O O . ILE A 1 69 ? 20.275 36.266 3.187 1.00 44.05 ? 64 ILE A O 1
ATOM 524 C CB . ILE A 1 69 ? 21.378 36.333 6.081 1.00 44.36 ? 64 ILE A CB 1
ATOM 525 C CG1 . ILE A 1 69 ? 22.765 36.444 6.729 1.00 46.31 ? 64 ILE A CG1 1
ATOM 526 C CG2 . ILE A 1 69 ? 20.235 36.236 7.068 1.00 42.30 ? 64 ILE A CG2 1
ATOM 527 C CD1 . ILE A 1 69 ? 23.126 35.356 7.721 1.00 52.69 ? 64 ILE A CD1 1
ATOM 528 N N . LEU A 1 70 ? 18.962 34.928 4.385 1.00 41.83 ? 65 LEU A N 1
ATOM 529 C CA . LEU A 1 70 ? 17.874 35.113 3.421 1.00 42.21 ? 65 LEU A CA 1
ATOM 530 C C . LEU A 1 70 ? 17.256 36.529 3.367 1.00 41.33 ? 65 LEU A C 1
ATOM 531 O O . LEU A 1 70 ? 17.035 37.080 2.295 1.00 43.47 ? 65 LEU A O 1
ATOM 532 C CB . LEU A 1 70 ? 16.797 34.043 3.599 1.00 43.17 ? 65 LEU A CB 1
ATOM 533 C CG . LEU A 1 70 ? 15.620 34.062 2.625 1.00 43.09 ? 65 LEU A CG 1
ATOM 534 C CD1 . LEU A 1 70 ? 16.051 33.885 1.167 1.00 46.37 ? 65 LEU A CD1 1
ATOM 535 C CD2 . LEU A 1 70 ? 14.636 32.991 3.037 1.00 44.15 ? 65 LEU A CD2 1
ATOM 536 N N . CYS A 1 71 ? 16.984 37.115 4.515 1.00 40.54 ? 66 CYS A N 1
ATOM 537 C CA . CYS A 1 71 ? 16.280 38.375 4.537 1.00 40.03 ? 66 CYS A CA 1
ATOM 538 C C . CYS A 1 71 ? 17.171 39.487 3.993 1.00 39.20 ? 66 CYS A C 1
ATOM 539 O O . CYS A 1 71 ? 16.686 40.575 3.695 1.00 40.03 ? 66 CYS A O 1
ATOM 540 C CB . CYS A 1 71 ? 15.794 38.681 5.967 1.00 41.39 ? 66 CYS A CB 1
ATOM 541 S SG . CYS A 1 71 ? 17.134 38.676 7.191 1.00 49.24 ? 66 CYS A SG 1
ATOM 542 N N . ASP A 1 72 ? 18.474 39.226 3.883 1.00 39.77 ? 67 ASP A N 1
ATOM 543 C CA . ASP A 1 72 ? 19.405 40.220 3.328 1.00 43.07 ? 67 ASP A CA 1
ATOM 544 C C . ASP A 1 72 ? 19.373 40.159 1.792 1.00 45.45 ? 67 ASP A C 1
ATOM 545 O O . ASP A 1 72 ? 19.689 41.129 1.115 1.00 50.59 ? 67 ASP A O 1
ATOM 546 C CB . ASP A 1 72 ? 20.860 40.027 3.816 1.00 41.79 ? 67 ASP A CB 1
ATOM 547 C CG . ASP A 1 72 ? 21.041 40.177 5.351 1.00 45.77 ? 67 ASP A CG 1
ATOM 548 O OD1 . ASP A 1 72 ? 20.279 40.920 6.037 1.00 46.35 ? 67 ASP A OD1 1
ATOM 549 O OD2 . ASP A 1 72 ? 21.999 39.544 5.875 1.00 44.39 ? 67 ASP A OD2 1
ATOM 550 N N . VAL A 1 73 ? 18.988 39.013 1.251 1.00 46.49 ? 68 VAL A N 1
ATOM 551 C CA . VAL A 1 73 ? 19.110 38.746 -0.170 1.00 47.01 ? 68 VAL A CA 1
ATOM 552 C C . VAL A 1 73 ? 17.743 38.705 -0.850 1.00 51.80 ? 68 VAL A C 1
ATOM 553 O O . VAL A 1 73 ? 17.633 38.725 -2.092 1.00 52.99 ? 68 VAL A O 1
ATOM 554 C CB . VAL A 1 73 ? 19.873 37.441 -0.392 1.00 44.90 ? 68 VAL A CB 1
ATOM 555 C CG1 . VAL A 1 73 ? 20.096 37.195 -1.865 1.00 53.02 ? 68 VAL A CG1 1
ATOM 556 C CG2 . VAL A 1 73 ? 21.228 37.576 0.232 1.00 46.86 ? 68 VAL A CG2 1
ATOM 557 N N . ALA A 1 74 ? 16.694 38.671 -0.038 1.00 50.87 ? 69 ALA A N 1
ATOM 558 C CA . ALA A 1 74 ? 15.352 38.691 -0.573 1.00 50.64 ? 69 ALA A CA 1
ATOM 559 C C . ALA A 1 74 ? 14.392 39.380 0.390 1.00 47.65 ? 69 ALA A C 1
ATOM 560 O O . ALA A 1 74 ? 14.777 39.721 1.493 1.00 51.09 ? 69 ALA A O 1
ATOM 561 C CB . ALA A 1 74 ? 14.907 37.268 -0.895 1.00 53.03 ? 69 ALA A CB 1
ATOM 562 N N . ASP A 1 75 ? 13.149 39.584 -0.039 1.00 48.16 ? 70 ASP A N 1
ATOM 563 C CA . ASP A 1 75 ? 12.113 40.160 0.814 1.00 46.92 ? 70 ASP A CA 1
ATOM 564 C C . ASP A 1 75 ? 11.088 39.127 1.250 1.00 45.27 ? 70 ASP A C 1
ATOM 565 O O . ASP A 1 75 ? 11.006 38.028 0.677 1.00 40.33 ? 70 ASP A O 1
ATOM 566 C CB . ASP A 1 75 ? 11.415 41.321 0.113 1.00 51.44 ? 70 ASP A CB 1
ATOM 567 C CG . ASP A 1 75 ? 12.289 42.558 0.030 1.00 58.02 ? 70 ASP A CG 1
ATOM 568 O OD1 . ASP A 1 75 ? 13.135 42.763 0.932 1.00 58.01 ? 70 ASP A OD1 1
ATOM 569 O OD2 . ASP A 1 75 ? 12.130 43.324 -0.944 1.00 58.96 ? 70 ASP A OD2 1
ATOM 570 N N . ASP A 1 76 ? 10.326 39.480 2.286 1.00 43.60 ? 71 ASP A N 1
ATOM 571 C CA . ASP A 1 76 ? 9.257 38.628 2.765 1.00 43.09 ? 71 ASP A CA 1
ATOM 572 C C . ASP A 1 76 ? 8.299 38.410 1.600 1.00 43.22 ? 71 ASP A C 1
ATOM 573 O O . ASP A 1 76 ? 7.932 39.351 0.891 1.00 40.49 ? 71 ASP A O 1
ATOM 574 C CB . ASP A 1 76 ? 8.543 39.246 3.979 1.00 41.46 ? 71 ASP A CB 1
ATOM 575 C CG . ASP A 1 76 ? 7.599 38.270 4.671 1.00 45.11 ? 71 ASP A CG 1
ATOM 576 O OD1 . ASP A 1 76 ? 7.555 37.078 4.320 1.00 51.36 ? 71 ASP A OD1 1
ATOM 577 O OD2 . ASP A 1 76 ? 6.895 38.676 5.598 1.00 49.65 ? 71 ASP A OD2 1
ATOM 578 N N . LYS A 1 77 ? 7.937 37.151 1.385 1.00 44.46 ? 72 LYS A N 1
ATOM 579 C CA . LYS A 1 77 ? 6.934 36.796 0.400 1.00 44.90 ? 72 LYS A CA 1
ATOM 580 C C . LYS A 1 77 ? 7.435 37.021 -1.027 1.00 43.62 ? 72 LYS A C 1
ATOM 581 O O . LYS A 1 77 ? 6.669 37.410 -1.883 1.00 44.47 ? 72 LYS A O 1
ATOM 582 C CB . LYS A 1 77 ? 5.644 37.599 0.641 1.00 46.12 ? 72 LYS A CB 1
ATOM 583 C CG . LYS A 1 77 ? 4.816 37.160 1.822 1.00 48.85 ? 72 LYS A CG 1
ATOM 584 C CD . LYS A 1 77 ? 3.571 38.010 1.991 1.00 52.03 ? 72 LYS A CD 1
ATOM 585 C CE . LYS A 1 77 ? 3.803 39.198 2.921 1.00 56.89 ? 72 LYS A CE 1
ATOM 586 N NZ . LYS A 1 77 ? 2.516 39.698 3.505 1.00 56.47 ? 72 LYS A NZ 1
ATOM 587 N N . ASP A 1 78 ? 8.718 36.786 -1.279 1.00 45.27 ? 73 ASP A N 1
ATOM 588 C CA . ASP A 1 78 ? 9.261 36.835 -2.644 1.00 43.57 ? 73 ASP A CA 1
ATOM 589 C C . ASP A 1 78 ? 9.098 35.481 -3.357 1.00 44.96 ? 73 ASP A C 1
ATOM 590 O O . ASP A 1 78 ? 9.333 34.404 -2.764 1.00 45.64 ? 73 ASP A O 1
ATOM 591 C CB . ASP A 1 78 ? 10.752 37.256 -2.664 1.00 44.56 ? 73 ASP A CB 1
ATOM 592 C CG . ASP A 1 78 ? 10.973 38.768 -2.448 1.00 44.73 ? 73 ASP A CG 1
ATOM 593 O OD1 . ASP A 1 78 ? 9.996 39.497 -2.162 1.00 51.52 ? 73 ASP A OD1 1
ATOM 594 O OD2 . ASP A 1 78 ? 12.133 39.228 -2.562 1.00 40.29 ? 73 ASP A OD2 1
ATOM 595 N N . ARG A 1 79 ? 8.679 35.548 -4.623 1.00 44.26 ? 74 ARG A N 1
ATOM 596 C CA . ARG A 1 79 ? 8.759 34.424 -5.557 1.00 45.56 ? 74 ARG A CA 1
ATOM 597 C C . ARG A 1 79 ? 10.222 34.224 -6.027 1.00 45.12 ? 74 ARG A C 1
ATOM 598 O O . ARG A 1 79 ? 10.909 35.184 -6.442 1.00 44.42 ? 74 ARG A O 1
ATOM 599 C CB . ARG A 1 79 ? 7.840 34.682 -6.749 1.00 50.40 ? 74 ARG A CB 1
ATOM 600 C CG . ARG A 1 79 ? 8.102 33.828 -7.985 1.00 53.16 ? 74 ARG A CG 1
ATOM 601 C CD . ARG A 1 79 ? 7.151 34.221 -9.095 1.00 57.28 ? 74 ARG A CD 1
ATOM 602 N NE . ARG A 1 79 ? 5.762 33.750 -8.915 1.00 58.32 ? 74 ARG A NE 1
ATOM 603 C CZ . ARG A 1 79 ? 4.723 34.488 -8.501 1.00 51.33 ? 74 ARG A CZ 1
ATOM 604 N NH1 . ARG A 1 79 ? 4.876 35.754 -8.153 1.00 52.47 ? 74 ARG A NH1 1
ATOM 605 N NH2 . ARG A 1 79 ? 3.521 33.949 -8.420 1.00 48.22 ? 74 ARG A NH2 1
ATOM 606 N N . LEU A 1 80 ? 10.693 32.979 -5.920 1.00 42.20 ? 75 LEU A N 1
ATOM 607 C CA . LEU A 1 80 ? 12.083 32.620 -6.234 1.00 41.15 ? 75 LEU A CA 1
ATOM 608 C C . LEU A 1 80 ? 12.017 31.376 -7.074 1.00 40.48 ? 75 LEU A C 1
ATOM 609 O O . LEU A 1 80 ? 11.206 30.498 -6.787 1.00 40.88 ? 75 LEU A O 1
ATOM 610 C CB . LEU A 1 80 ? 12.932 32.334 -4.966 1.00 39.85 ? 75 LEU A CB 1
ATOM 611 C CG . LEU A 1 80 ? 12.946 33.252 -3.727 1.00 37.78 ? 75 LEU A CG 1
ATOM 612 C CD1 . LEU A 1 80 ? 13.556 32.519 -2.557 1.00 35.84 ? 75 LEU A CD1 1
ATOM 613 C CD2 . LEU A 1 80 ? 13.667 34.580 -3.960 1.00 38.95 ? 75 LEU A CD2 1
ATOM 614 N N . VAL A 1 81 ? 12.860 31.312 -8.103 1.00 40.55 ? 76 VAL A N 1
ATOM 615 C CA . VAL A 1 81 ? 12.911 30.162 -9.006 1.00 43.45 ? 76 VAL A CA 1
ATOM 616 C C . VAL A 1 81 ? 14.087 29.230 -8.658 1.00 47.77 ? 76 VAL A C 1
ATOM 617 O O . VAL A 1 81 ? 15.173 29.683 -8.284 1.00 51.66 ? 76 VAL A O 1
ATOM 618 C CB . VAL A 1 81 ? 12.971 30.579 -10.494 1.00 40.57 ? 76 VAL A CB 1
ATOM 619 C CG1 . VAL A 1 81 ? 12.540 32.032 -10.671 1.00 41.74 ? 76 VAL A CG1 1
ATOM 620 C CG2 . VAL A 1 81 ? 14.356 30.390 -11.052 1.00 38.12 ? 76 VAL A CG2 1
ATOM 621 N N . ALA A 1 82 ? 13.866 27.923 -8.747 1.00 49.17 ? 77 ALA A N 1
ATOM 622 C CA . ALA A 1 82 ? 14.971 26.982 -8.579 1.00 48.11 ? 77 ALA A CA 1
ATOM 623 C C . ALA A 1 82 ? 15.442 26.455 -9.961 1.00 45.80 ? 77 ALA A C 1
ATOM 624 O O . ALA A 1 82 ? 14.638 26.165 -10.859 1.00 45.86 ? 77 ALA A O 1
ATOM 625 C CB . ALA A 1 82 ? 14.584 25.854 -7.613 1.00 43.78 ? 77 ALA A CB 1
ATOM 626 N N . VAL A 1 83 ? 16.750 26.393 -10.136 1.00 44.87 ? 78 VAL A N 1
ATOM 627 C CA . VAL A 1 83 ? 17.350 25.792 -11.322 1.00 45.05 ? 78 VAL A CA 1
ATOM 628 C C . VAL A 1 83 ? 17.834 24.419 -10.818 1.00 48.36 ? 78 VAL A C 1
ATOM 629 O O . VAL A 1 83 ? 18.677 24.327 -9.897 1.00 46.37 ? 78 VAL A O 1
ATOM 630 C CB . VAL A 1 83 ? 18.476 26.714 -11.875 1.00 40.18 ? 78 VAL A CB 1
ATOM 631 C CG1 . VAL A 1 83 ? 19.462 25.959 -12.749 1.00 36.07 ? 78 VAL A CG1 1
ATOM 632 C CG2 . VAL A 1 83 ? 17.870 27.903 -12.607 1.00 37.94 ? 78 VAL A CG2 1
ATOM 633 N N . PHE A 1 84 ? 17.257 23.349 -11.365 1.00 49.55 ? 79 PHE A N 1
ATOM 634 C CA . PHE A 1 84 ? 17.389 22.024 -10.719 1.00 49.25 ? 79 PHE A CA 1
ATOM 635 C C . PHE A 1 84 ? 17.256 20.924 -11.740 1.00 48.26 ? 79 PHE A C 1
ATOM 636 O O . PHE A 1 84 ? 16.812 21.178 -12.844 1.00 45.26 ? 79 PHE A O 1
ATOM 637 C CB . PHE A 1 84 ? 16.298 21.818 -9.633 1.00 44.10 ? 79 PHE A CB 1
ATOM 638 C CG . PHE A 1 84 ? 14.880 21.722 -10.195 1.00 43.39 ? 79 PHE A CG 1
ATOM 639 C CD1 . PHE A 1 84 ? 14.164 22.873 -10.562 1.00 40.85 ? 79 PHE A CD1 1
ATOM 640 C CD2 . PHE A 1 84 ? 14.259 20.484 -10.377 1.00 43.22 ? 79 PHE A CD2 1
ATOM 641 C CE1 . PHE A 1 84 ? 12.869 22.789 -11.079 1.00 39.58 ? 79 PHE A CE1 1
ATOM 642 C CE2 . PHE A 1 84 ? 12.963 20.399 -10.902 1.00 41.20 ? 79 PHE A CE2 1
ATOM 643 C CZ . PHE A 1 84 ? 12.266 21.551 -11.251 1.00 39.65 ? 79 PHE A CZ 1
ATOM 644 N N . ASP A 1 85 ? 17.624 19.707 -11.331 1.00 57.16 ? 80 ASP A N 1
ATOM 645 C CA . ASP A 1 85 ? 17.281 18.454 -12.025 1.00 58.83 ? 80 ASP A CA 1
ATOM 646 C C . ASP A 1 85 ? 16.570 17.456 -11.073 1.00 59.42 ? 80 ASP A C 1
ATOM 647 O O . ASP A 1 85 ? 16.646 17.593 -9.838 1.00 49.28 ? 80 ASP A O 1
ATOM 648 C CB . ASP A 1 85 ? 18.524 17.789 -12.635 1.00 61.07 ? 80 ASP A CB 1
ATOM 649 C CG . ASP A 1 85 ? 19.332 18.728 -13.542 1.00 64.18 ? 80 ASP A CG 1
ATOM 650 O OD1 . ASP A 1 85 ? 19.126 19.966 -13.501 1.00 64.13 ? 80 ASP A OD1 1
ATOM 651 O OD2 . ASP A 1 85 ? 20.209 18.218 -14.284 1.00 59.08 ? 80 ASP A OD2 1
ATOM 652 N N . GLU A 1 86 ? 15.906 16.451 -11.672 1.00 64.44 ? 81 GLU A N 1
ATOM 653 C CA . GLU A 1 86 ? 15.038 15.482 -10.959 1.00 63.12 ? 81 GLU A CA 1
ATOM 654 C C . GLU A 1 86 ? 14.789 14.162 -11.722 1.00 60.61 ? 81 GLU A C 1
ATOM 655 O O . GLU A 1 86 ? 15.216 14.016 -12.888 1.00 57.35 ? 81 GLU A O 1
ATOM 656 C CB . GLU A 1 86 ? 13.680 16.122 -10.635 1.00 61.20 ? 81 GLU A CB 1
ATOM 657 C CG . GLU A 1 86 ? 12.704 16.065 -11.804 1.00 58.47 ? 81 GLU A CG 1
ATOM 658 C CD . GLU A 1 86 ? 11.468 16.929 -11.652 1.00 56.10 ? 81 GLU A CD 1
ATOM 659 O OE1 . GLU A 1 86 ? 11.407 17.795 -10.777 1.00 57.00 ? 81 GLU A OE1 1
ATOM 660 O OE2 . GLU A 1 86 ? 10.534 16.745 -12.439 1.00 63.43 ? 81 GLU A OE2 1
ATOM 661 N N . GLN A 1 87 ? 14.085 13.244 -11.032 1.00 58.23 ? 82 GLN A N 1
ATOM 662 C CA . GLN A 1 87 ? 13.572 11.933 -11.525 1.00 62.95 ? 82 GLN A CA 1
ATOM 663 C C . GLN A 1 87 ? 14.172 10.675 -10.862 1.00 58.75 ? 82 GLN A C 1
ATOM 664 O O . GLN A 1 87 ? 13.617 9.568 -10.963 1.00 50.28 ? 82 GLN A O 1
ATOM 665 C CB . GLN A 1 87 ? 13.618 11.805 -13.054 1.00 62.28 ? 82 GLN A CB 1
ATOM 666 C CG . GLN A 1 87 ? 12.357 12.328 -13.708 1.00 65.52 ? 82 GLN A CG 1
ATOM 667 C CD . GLN A 1 87 ? 11.909 11.476 -14.883 1.00 68.04 ? 82 GLN A CD 1
ATOM 668 O OE1 . GLN A 1 87 ? 12.731 10.885 -15.600 1.00 68.83 ? 82 GLN A OE1 1
ATOM 669 N NE2 . GLN A 1 87 ? 10.596 11.408 -15.087 1.00 58.50 ? 82 GLN A NE2 1
ATOM 670 N N . GLU B 1 5 ? -8.269 35.398 17.104 1.00 50.23 ? 0 GLU B N 1
ATOM 671 C CA . GLU B 1 5 ? -9.267 35.863 16.093 1.00 49.27 ? 0 GLU B CA 1
ATOM 672 C C . GLU B 1 5 ? -8.826 35.722 14.605 1.00 49.43 ? 0 GLU B C 1
ATOM 673 O O . GLU B 1 5 ? -9.506 36.208 13.705 1.00 50.96 ? 0 GLU B O 1
ATOM 674 C CB . GLU B 1 5 ? -9.772 37.269 16.449 1.00 52.25 ? 0 GLU B CB 1
ATOM 675 C CG . GLU B 1 5 ? -10.752 37.249 17.642 1.00 58.06 ? 0 GLU B CG 1
ATOM 676 C CD . GLU B 1 5 ? -11.338 38.618 18.063 1.00 57.26 ? 0 GLU B CD 1
ATOM 677 O OE1 . GLU B 1 5 ? -10.633 39.663 17.996 1.00 50.47 ? 0 GLU B OE1 1
ATOM 678 O OE2 . GLU B 1 5 ? -12.522 38.632 18.489 1.00 52.81 ? 0 GLU B OE2 1
ATOM 679 N N . PHE B 1 6 ? -7.714 35.024 14.364 1.00 46.58 ? 1 PHE B N 1
ATOM 680 C CA . PHE B 1 6 ? -7.223 34.680 13.017 1.00 44.89 ? 1 PHE B CA 1
ATOM 681 C C . PHE B 1 6 ? -8.293 33.933 12.177 1.00 43.25 ? 1 PHE B C 1
ATOM 682 O O . PHE B 1 6 ? -9.097 33.140 12.724 1.00 40.22 ? 1 PHE B O 1
ATOM 683 C CB . PHE B 1 6 ? -5.931 33.834 13.170 1.00 47.49 ? 1 PHE B CB 1
ATOM 684 C CG . PHE B 1 6 ? -5.089 33.685 11.895 1.00 50.28 ? 1 PHE B CG 1
ATOM 685 C CD1 . PHE B 1 6 ? -5.550 32.945 10.782 1.00 46.96 ? 1 PHE B CD1 1
ATOM 686 C CD2 . PHE B 1 6 ? -3.795 34.227 11.834 1.00 47.61 ? 1 PHE B CD2 1
ATOM 687 C CE1 . PHE B 1 6 ? -4.763 32.797 9.655 1.00 42.12 ? 1 PHE B CE1 1
ATOM 688 C CE2 . PHE B 1 6 ? -3.014 34.079 10.702 1.00 44.19 ? 1 PHE B CE2 1
ATOM 689 C CZ . PHE B 1 6 ? -3.500 33.369 9.615 1.00 44.32 ? 1 PHE B CZ 1
ATOM 690 N N . LYS B 1 7 ? -8.287 34.195 10.857 1.00 39.76 ? 2 LYS B N 1
ATOM 691 C CA . LYS B 1 7 ? -9.268 33.624 9.898 1.00 38.83 ? 2 LYS B CA 1
ATOM 692 C C . LYS B 1 7 ? -8.841 33.712 8.454 1.00 36.40 ? 2 LYS B C 1
ATOM 693 O O . LYS B 1 7 ? -8.099 34.615 8.072 1.00 38.35 ? 2 LYS B O 1
ATOM 694 C CB . LYS B 1 7 ? -10.633 34.332 9.997 1.00 41.69 ? 2 LYS B CB 1
ATOM 695 C CG . LYS B 1 7 ? -10.621 35.822 9.658 1.00 45.95 ? 2 LYS B CG 1
ATOM 696 C CD . LYS B 1 7 ? -12.013 36.363 9.383 1.00 51.14 ? 2 LYS B CD 1
ATOM 697 C CE . LYS B 1 7 ? -12.012 37.840 8.986 1.00 56.15 ? 2 LYS B CE 1
ATOM 698 N NZ . LYS B 1 7 ? -12.043 38.776 10.154 1.00 60.07 ? 2 LYS B NZ 1
ATOM 699 N N . VAL B 1 8 ? -9.383 32.820 7.634 1.00 34.88 ? 3 VAL B N 1
ATOM 700 C CA . VAL B 1 8 ? -9.093 32.785 6.195 1.00 33.86 ? 3 VAL B CA 1
ATOM 701 C C . VAL B 1 8 ? -10.328 32.441 5.340 1.00 36.67 ? 3 VAL B C 1
ATOM 702 O O . VAL B 1 8 ? -11.262 31.789 5.810 1.00 36.48 ? 3 VAL B O 1
ATOM 703 C CB . VAL B 1 8 ? -8.003 31.751 5.890 1.00 31.85 ? 3 VAL B CB 1
ATOM 704 C CG1 . VAL B 1 8 ? -6.646 32.228 6.360 1.00 28.95 ? 3 VAL B CG1 1
ATOM 705 C CG2 . VAL B 1 8 ? -8.336 30.402 6.520 1.00 32.53 ? 3 VAL B CG2 1
ATOM 706 N N . THR B 1 9 ? -10.344 32.875 4.083 1.00 39.84 ? 4 THR B N 1
ATOM 707 C CA . THR B 1 9 ? -11.354 32.366 3.146 1.00 44.01 ? 4 THR B CA 1
ATOM 708 C C . THR B 1 9 ? -10.792 31.238 2.301 1.00 48.04 ? 4 THR B C 1
ATOM 709 O O . THR B 1 9 ? -9.656 31.324 1.826 1.00 54.37 ? 4 THR B O 1
ATOM 710 C CB . THR B 1 9 ? -11.836 33.437 2.176 1.00 45.27 ? 4 THR B CB 1
ATOM 711 O OG1 . THR B 1 9 ? -12.269 34.564 2.928 1.00 47.07 ? 4 THR B OG1 1
ATOM 712 C CG2 . THR B 1 9 ? -13.005 32.906 1.300 1.00 46.02 ? 4 THR B CG2 1
ATOM 713 N N . VAL B 1 10 ? -11.589 30.191 2.098 1.00 46.34 ? 5 VAL B N 1
ATOM 714 C CA . VAL B 1 10 ? -11.175 29.072 1.250 1.00 46.39 ? 5 VAL B CA 1
ATOM 715 C C . VAL B 1 10 ? -12.050 29.006 -0.020 1.00 45.09 ? 5 VAL B C 1
ATOM 716 O O . VAL B 1 10 ? -13.257 29.172 0.064 1.00 47.25 ? 5 VAL B O 1
ATOM 717 C CB . VAL B 1 10 ? -11.142 27.747 2.059 1.00 42.74 ? 5 VAL B CB 1
ATOM 718 C CG1 . VAL B 1 10 ? -10.906 26.557 1.145 1.00 43.00 ? 5 VAL B CG1 1
ATOM 719 C CG2 . VAL B 1 10 ? -10.056 27.796 3.131 1.00 39.78 ? 5 VAL B CG2 1
ATOM 720 N N . CYS B 1 11 ? -11.447 28.790 -1.187 1.00 44.31 ? 6 CYS B N 1
ATOM 721 C CA . CYS B 1 11 ? -12.221 28.769 -2.435 1.00 46.80 ? 6 CYS B CA 1
ATOM 722 C C . CYS B 1 11 ? -12.478 27.393 -3.006 1.00 46.86 ? 6 CYS B C 1
ATOM 723 O O . CYS B 1 11 ? -11.566 26.723 -3.476 1.00 53.98 ? 6 CYS B O 1
ATOM 724 C CB . CYS B 1 11 ? -11.577 29.648 -3.490 1.00 49.26 ? 6 CYS B CB 1
ATOM 725 S SG . CYS B 1 11 ? -11.741 31.375 -3.018 1.00 64.13 ? 6 CYS B SG 1
ATOM 726 N N . PHE B 1 12 ? -13.731 26.976 -2.964 1.00 43.05 ? 7 PHE B N 1
ATOM 727 C CA . PHE B 1 12 ? -14.130 25.753 -3.603 1.00 43.52 ? 7 PHE B CA 1
ATOM 728 C C . PHE B 1 12 ? -14.852 26.133 -4.876 1.00 48.79 ? 7 PHE B C 1
ATOM 729 O O . PHE B 1 12 ? -16.075 26.292 -4.903 1.00 55.56 ? 7 PHE B O 1
ATOM 730 C CB . PHE B 1 12 ? -15.066 24.981 -2.709 1.00 42.23 ? 7 PHE B CB 1
ATOM 731 C CG . PHE B 1 12 ? -14.428 24.475 -1.447 1.00 43.21 ? 7 PHE B CG 1
ATOM 732 C CD1 . PHE B 1 12 ? -13.715 23.288 -1.439 1.00 41.01 ? 7 PHE B CD1 1
ATOM 733 C CD2 . PHE B 1 12 ? -14.569 25.172 -0.243 1.00 42.92 ? 7 PHE B CD2 1
ATOM 734 C CE1 . PHE B 1 12 ? -13.150 22.824 -0.255 1.00 45.37 ? 7 PHE B CE1 1
ATOM 735 C CE2 . PHE B 1 12 ? -14.006 24.700 0.943 1.00 40.96 ? 7 PHE B CE2 1
ATOM 736 C CZ . PHE B 1 12 ? -13.290 23.529 0.942 1.00 39.66 ? 7 PHE B CZ 1
ATOM 737 N N . GLY B 1 13 ? -14.095 26.295 -5.946 1.00 49.49 ? 8 GLY B N 1
ATOM 738 C CA . GLY B 1 13 ? -14.693 26.759 -7.168 1.00 44.50 ? 8 GLY B CA 1
ATOM 739 C C . GLY B 1 13 ? -15.089 28.144 -6.821 1.00 45.55 ? 8 GLY B C 1
ATOM 740 O O . GLY B 1 13 ? -14.276 28.901 -6.297 1.00 45.92 ? 8 GLY B O 1
ATOM 741 N N . ARG B 1 14 ? -16.346 28.468 -7.063 1.00 51.54 ? 9 ARG B N 1
ATOM 742 C CA . ARG B 1 14 ? -16.764 29.873 -7.015 1.00 55.15 ? 9 ARG B CA 1
ATOM 743 C C . ARG B 1 14 ? -17.336 30.219 -5.658 1.00 52.47 ? 9 ARG B C 1
ATOM 744 O O . ARG B 1 14 ? -17.458 31.403 -5.296 1.00 53.12 ? 9 ARG B O 1
ATOM 745 C CB . ARG B 1 14 ? -17.713 30.209 -8.183 1.00 59.36 ? 9 ARG B CB 1
ATOM 746 C CG . ARG B 1 14 ? -17.006 30.074 -9.532 1.00 73.23 ? 9 ARG B CG 1
ATOM 747 C CD . ARG B 1 14 ? -17.900 29.843 -10.761 1.00 85.86 ? 9 ARG B CD 1
ATOM 748 N NE . ARG B 1 14 ? -18.811 28.674 -10.736 1.00 89.75 ? 9 ARG B NE 1
ATOM 749 C CZ . ARG B 1 14 ? -18.463 27.382 -10.638 1.00 86.97 ? 9 ARG B CZ 1
ATOM 750 N NH1 . ARG B 1 14 ? -17.197 26.991 -10.499 1.00 79.41 ? 9 ARG B NH1 1
ATOM 751 N NH2 . ARG B 1 14 ? -19.413 26.462 -10.646 1.00 87.50 ? 9 ARG B NH2 1
ATOM 752 N N . THR B 1 15 ? -17.661 29.172 -4.907 1.00 49.87 ? 10 THR B N 1
ATOM 753 C CA . THR B 1 15 ? -18.149 29.315 -3.549 1.00 54.18 ? 10 THR B CA 1
ATOM 754 C C . THR B 1 15 ? -16.980 29.628 -2.612 1.00 56.08 ? 10 THR B C 1
ATOM 755 O O . THR B 1 15 ? -15.976 28.901 -2.576 1.00 56.55 ? 10 THR B O 1
ATOM 756 C CB . THR B 1 15 ? -18.840 28.043 -3.026 1.00 58.67 ? 10 THR B CB 1
ATOM 757 O OG1 . THR B 1 15 ? -18.922 27.045 -4.059 1.00 66.83 ? 10 THR B OG1 1
ATOM 758 C CG2 . THR B 1 15 ? -20.223 28.383 -2.513 1.00 59.73 ? 10 THR B CG2 1
ATOM 759 N N . ARG B 1 16 ? -17.112 30.723 -1.872 1.00 50.67 ? 11 ARG B N 1
ATOM 760 C CA . ARG B 1 16 ? -16.102 31.119 -0.924 1.00 47.77 ? 11 ARG B CA 1
ATOM 761 C C . ARG B 1 16 ? -16.657 30.928 0.470 1.00 45.84 ? 11 ARG B C 1
ATOM 762 O O . ARG B 1 16 ? -17.749 31.392 0.781 1.00 49.36 ? 11 ARG B O 1
ATOM 763 C CB . ARG B 1 16 ? -15.700 32.571 -1.158 1.00 45.48 ? 11 ARG B CB 1
ATOM 764 C CG . ARG B 1 16 ? -14.895 32.764 -2.419 1.00 44.44 ? 11 ARG B CG 1
ATOM 765 C CD . ARG B 1 16 ? -14.760 34.229 -2.764 1.00 45.72 ? 11 ARG B CD 1
ATOM 766 N NE . ARG B 1 16 ? -13.978 34.398 -3.987 1.00 52.10 ? 11 ARG B NE 1
ATOM 767 C CZ . ARG B 1 16 ? -13.730 35.570 -4.570 1.00 57.32 ? 11 ARG B CZ 1
ATOM 768 N NH1 . ARG B 1 16 ? -14.219 36.698 -4.058 1.00 62.11 ? 11 ARG B NH1 1
ATOM 769 N NH2 . ARG B 1 16 ? -12.994 35.620 -5.672 1.00 55.86 ? 11 ARG B NH2 1
ATOM 770 N N . VAL B 1 17 ? -15.912 30.238 1.312 1.00 42.29 ? 12 VAL B N 1
ATOM 771 C CA . VAL B 1 17 ? -16.347 30.034 2.681 1.00 43.01 ? 12 VAL B CA 1
ATOM 772 C C . VAL B 1 17 ? -15.316 30.629 3.669 1.00 41.59 ? 12 VAL B C 1
ATOM 773 O O . VAL B 1 17 ? -14.117 30.561 3.427 1.00 45.25 ? 12 VAL B O 1
ATOM 774 C CB . VAL B 1 17 ? -16.701 28.535 2.923 1.00 42.07 ? 12 VAL B CB 1
ATOM 775 C CG1 . VAL B 1 17 ? -15.457 27.711 3.190 1.00 42.52 ? 12 VAL B CG1 1
ATOM 776 C CG2 . VAL B 1 17 ? -17.702 28.367 4.056 1.00 44.73 ? 12 VAL B CG2 1
ATOM 777 N N . VAL B 1 18 ? -15.799 31.241 4.748 1.00 39.23 ? 13 VAL B N 1
ATOM 778 C CA . VAL B 1 18 ? -14.945 31.835 5.786 1.00 40.57 ? 13 VAL B CA 1
ATOM 779 C C . VAL B 1 18 ? -14.770 30.889 6.964 1.00 39.97 ? 13 VAL B C 1
ATOM 780 O O . VAL B 1 18 ? -15.751 30.565 7.647 1.00 45.48 ? 13 VAL B O 1
ATOM 781 C CB . VAL B 1 18 ? -15.598 33.104 6.378 1.00 42.13 ? 13 VAL B CB 1
ATOM 782 C CG1 . VAL B 1 18 ? -14.601 33.910 7.224 1.00 35.84 ? 13 VAL B CG1 1
ATOM 783 C CG2 . VAL B 1 18 ? -16.288 33.923 5.276 1.00 42.45 ? 13 VAL B CG2 1
ATOM 784 N N . VAL B 1 19 ? -13.523 30.510 7.226 1.00 40.08 ? 14 VAL B N 1
ATOM 785 C CA . VAL B 1 19 ? -13.125 29.657 8.375 1.00 39.47 ? 14 VAL B CA 1
ATOM 786 C C . VAL B 1 19 ? -12.351 30.418 9.441 1.00 36.14 ? 14 VAL B C 1
ATOM 787 O O . VAL B 1 19 ? -11.324 31.019 9.127 1.00 31.20 ? 14 VAL B O 1
ATOM 788 C CB . VAL B 1 19 ? -12.128 28.570 7.936 1.00 40.06 ? 14 VAL B CB 1
ATOM 789 C CG1 . VAL B 1 19 ? -11.876 27.581 9.076 1.00 36.31 ? 14 VAL B CG1 1
ATOM 790 C CG2 . VAL B 1 19 ? -12.585 27.913 6.630 1.00 38.23 ? 14 VAL B CG2 1
ATOM 791 N N . PRO B 1 20 ? -12.806 30.349 10.704 1.00 38.91 ? 15 PRO B N 1
ATOM 792 C CA . PRO B 1 20 ? -12.053 30.859 11.886 1.00 41.41 ? 15 PRO B CA 1
ATOM 793 C C . PRO B 1 20 ? -10.915 29.933 12.315 1.00 38.12 ? 15 PRO B C 1
ATOM 794 O O . PRO B 1 20 ? -11.064 28.708 12.260 1.00 34.88 ? 15 PRO B O 1
ATOM 795 C CB . PRO B 1 20 ? -13.111 30.896 12.997 1.00 42.63 ? 15 PRO B CB 1
ATOM 796 C CG . PRO B 1 20 ? -14.104 29.853 12.606 1.00 41.29 ? 15 PRO B CG 1
ATOM 797 C CD . PRO B 1 20 ? -14.110 29.781 11.085 1.00 40.27 ? 15 PRO B CD 1
ATOM 798 N N . CYS B 1 21 ? -9.805 30.501 12.762 1.00 39.48 ? 16 CYS B N 1
ATOM 799 C CA . CYS B 1 21 ? -8.675 29.646 13.132 1.00 46.91 ? 16 CYS B CA 1
ATOM 800 C C . CYS B 1 21 ? -8.123 29.738 14.559 1.00 47.86 ? 16 CYS B C 1
ATOM 801 O O . CYS B 1 21 ? -7.098 29.122 14.863 1.00 46.88 ? 16 CYS B O 1
ATOM 802 C CB . CYS B 1 21 ? -7.550 29.865 12.149 1.00 51.13 ? 16 CYS B CB 1
ATOM 803 S SG . CYS B 1 21 ? -8.089 29.553 10.460 1.00 61.77 ? 16 CYS B SG 1
ATOM 804 N N . GLY B 1 22 ? -8.804 30.482 15.427 1.00 46.86 ? 17 GLY B N 1
ATOM 805 C CA . GLY B 1 22 ? -8.264 30.787 16.728 1.00 48.69 ? 17 GLY B CA 1
ATOM 806 C C . GLY B 1 22 ? -7.082 31.710 16.555 1.00 52.40 ? 17 GLY B C 1
ATOM 807 O O . GLY B 1 22 ? -7.262 32.870 16.190 1.00 54.50 ? 17 GLY B O 1
ATOM 808 N N . ASP B 1 23 ? -5.875 31.203 16.807 1.00 55.45 ? 18 ASP B N 1
ATOM 809 C CA . ASP B 1 23 ? -4.649 31.998 16.608 1.00 59.58 ? 18 ASP B CA 1
ATOM 810 C C . ASP B 1 23 ? -3.920 31.744 15.272 1.00 64.03 ? 18 ASP B C 1
ATOM 811 O O . ASP B 1 23 ? -2.992 32.476 14.939 1.00 73.19 ? 18 ASP B O 1
ATOM 812 C CB . ASP B 1 23 ? -3.664 31.905 17.800 1.00 57.30 ? 18 ASP B CB 1
ATOM 813 C CG . ASP B 1 23 ? -3.872 30.665 18.651 1.00 60.77 ? 18 ASP B CG 1
ATOM 814 O OD1 . ASP B 1 23 ? -5.034 30.228 18.798 1.00 63.60 ? 18 ASP B OD1 1
ATOM 815 O OD2 . ASP B 1 23 ? -2.878 30.128 19.192 1.00 61.26 ? 18 ASP B OD2 1
ATOM 816 N N . GLY B 1 24 ? -4.342 30.732 14.510 1.00 59.90 ? 19 GLY B N 1
ATOM 817 C CA . GLY B 1 24 ? -3.653 30.362 13.271 1.00 54.37 ? 19 GLY B CA 1
ATOM 818 C C . GLY B 1 24 ? -2.525 29.354 13.438 1.00 52.46 ? 19 GLY B C 1
ATOM 819 O O . GLY B 1 24 ? -1.749 29.126 12.509 1.00 48.73 ? 19 GLY B O 1
ATOM 820 N N . ARG B 1 25 ? -2.464 28.741 14.621 1.00 55.59 ? 20 ARG B N 1
ATOM 821 C CA . ARG B 1 25 ? -1.413 27.796 14.997 1.00 56.37 ? 20 ARG B CA 1
ATOM 822 C C . ARG B 1 25 ? -1.801 26.352 14.658 1.00 53.64 ? 20 ARG B C 1
ATOM 823 O O . ARG B 1 25 ? -1.036 25.418 14.873 1.00 50.46 ? 20 ARG B O 1
ATOM 824 C CB . ARG B 1 25 ? -1.068 27.949 16.484 1.00 66.11 ? 20 ARG B CB 1
ATOM 825 C CG . ARG B 1 25 ? -0.529 29.331 16.875 1.00 75.01 ? 20 ARG B CG 1
ATOM 826 C CD . ARG B 1 25 ? 0.995 29.370 16.958 1.00 84.03 ? 20 ARG B CD 1
ATOM 827 N NE . ARG B 1 25 ? 1.526 28.349 17.871 1.00 95.09 ? 20 ARG B NE 1
ATOM 828 C CZ . ARG B 1 25 ? 1.750 28.528 19.174 1.00 101.03 ? 20 ARG B CZ 1
ATOM 829 N NH1 . ARG B 1 25 ? 1.504 29.702 19.749 1.00 92.36 ? 20 ARG B NH1 1
ATOM 830 N NH2 . ARG B 1 25 ? 2.227 27.526 19.909 1.00 102.86 ? 20 ARG B NH2 1
ATOM 831 N N . MET B 1 26 ? -2.983 26.181 14.084 1.00 53.59 ? 21 MET B N 1
ATOM 832 C CA . MET B 1 26 ? -3.394 24.889 13.537 1.00 50.90 ? 21 MET B CA 1
ATOM 833 C C . MET B 1 26 ? -2.706 24.504 12.216 1.00 49.05 ? 21 MET B C 1
ATOM 834 O O . MET B 1 26 ? -2.385 25.369 11.399 1.00 49.03 ? 21 MET B O 1
ATOM 835 C CB . MET B 1 26 ? -4.891 24.905 13.323 1.00 51.22 ? 21 MET B CB 1
ATOM 836 C CG . MET B 1 26 ? -5.398 25.932 12.331 1.00 50.27 ? 21 MET B CG 1
ATOM 837 S SD . MET B 1 26 ? -6.972 25.263 11.751 1.00 62.85 ? 21 MET B SD 1
ATOM 838 C CE . MET B 1 26 ? -7.235 26.252 10.301 1.00 55.39 ? 21 MET B CE 1
ATOM 839 N N . LYS B 1 27 ? -2.510 23.204 11.999 1.00 46.38 ? 22 LYS B N 1
ATOM 840 C CA . LYS B 1 27 ? -1.910 22.714 10.757 1.00 47.03 ? 22 LYS B CA 1
ATOM 841 C C . LYS B 1 27 ? -2.746 23.019 9.499 1.00 46.78 ? 22 LYS B C 1
ATOM 842 O O . LYS B 1 27 ? -3.959 23.271 9.582 1.00 43.28 ? 22 LYS B O 1
ATOM 843 C CB . LYS B 1 27 ? -1.650 21.215 10.837 1.00 47.71 ? 22 LYS B CB 1
ATOM 844 C CG . LYS B 1 27 ? -0.246 20.862 11.255 1.00 50.50 ? 22 LYS B CG 1
ATOM 845 C CD . LYS B 1 27 ? -0.144 20.643 12.759 1.00 56.63 ? 22 LYS B CD 1
ATOM 846 C CE . LYS B 1 27 ? 1.255 20.982 13.283 1.00 55.88 ? 22 LYS B CE 1
ATOM 847 N NZ . LYS B 1 27 ? 2.348 20.343 12.489 1.00 57.52 ? 22 LYS B NZ 1
ATOM 848 N N . VAL B 1 28 ? -2.084 22.972 8.338 1.00 44.26 ? 23 VAL B N 1
ATOM 849 C CA . VAL B 1 28 ? -2.745 23.190 7.051 1.00 41.55 ? 23 VAL B CA 1
ATOM 850 C C . VAL B 1 28 ? -3.779 22.059 6.835 1.00 41.47 ? 23 VAL B C 1
ATOM 851 O O . VAL B 1 28 ? -4.853 22.277 6.298 1.00 41.13 ? 23 VAL B O 1
ATOM 852 C CB . VAL B 1 28 ? -1.713 23.428 5.880 1.00 40.35 ? 23 VAL B CB 1
ATOM 853 C CG1 . VAL B 1 28 ? -2.376 23.497 4.516 1.00 39.88 ? 23 VAL B CG1 1
ATOM 854 C CG2 . VAL B 1 28 ? -0.929 24.725 6.073 1.00 38.37 ? 23 VAL B CG2 1
ATOM 855 N N . PHE B 1 29 ? -3.508 20.857 7.312 1.00 46.62 ? 24 PHE B N 1
ATOM 856 C CA . PHE B 1 29 ? -4.540 19.828 7.193 1.00 53.46 ? 24 PHE B CA 1
ATOM 857 C C . PHE B 1 29 ? -5.810 20.117 8.046 1.00 55.05 ? 24 PHE B C 1
ATOM 858 O O . PHE B 1 29 ? -6.913 19.933 7.548 1.00 60.87 ? 24 PHE B O 1
ATOM 859 C CB . PHE B 1 29 ? -3.978 18.392 7.364 1.00 61.09 ? 24 PHE B CB 1
ATOM 860 C CG . PHE B 1 29 ? -3.665 18.012 8.793 1.00 67.71 ? 24 PHE B CG 1
ATOM 861 C CD1 . PHE B 1 29 ? -4.682 17.648 9.680 1.00 68.15 ? 24 PHE B CD1 1
ATOM 862 C CD2 . PHE B 1 29 ? -2.351 18.007 9.254 1.00 73.11 ? 24 PHE B CD2 1
ATOM 863 C CE1 . PHE B 1 29 ? -4.398 17.302 10.993 1.00 68.94 ? 24 PHE B CE1 1
ATOM 864 C CE2 . PHE B 1 29 ? -2.057 17.656 10.574 1.00 69.84 ? 24 PHE B CE2 1
ATOM 865 C CZ . PHE B 1 29 ? -3.083 17.302 11.438 1.00 69.49 ? 24 PHE B CZ 1
ATOM 866 N N . SER B 1 30 ? -5.664 20.582 9.294 1.00 53.39 ? 25 SER B N 1
ATOM 867 C CA . SER B 1 30 ? -6.817 20.998 10.124 1.00 52.78 ? 25 SER B CA 1
ATOM 868 C C . SER B 1 30 ? -7.701 22.003 9.393 1.00 51.04 ? 25 SER B C 1
ATOM 869 O O . SER B 1 30 ? -8.926 21.817 9.256 1.00 47.97 ? 25 SER B O 1
ATOM 870 C CB . SER B 1 30 ? -6.367 21.631 11.446 1.00 58.54 ? 25 SER B CB 1
ATOM 871 O OG . SER B 1 30 ? -5.670 20.712 12.272 1.00 68.15 ? 25 SER B OG 1
ATOM 872 N N . LEU B 1 31 ? -7.076 23.075 8.923 1.00 48.69 ? 26 LEU B N 1
ATOM 873 C CA . LEU B 1 31 ? -7.756 23.965 7.996 1.00 52.00 ? 26 LEU B CA 1
ATOM 874 C C . LEU B 1 31 ? -8.652 23.234 6.983 1.00 51.26 ? 26 LEU B C 1
ATOM 875 O O . LEU B 1 31 ? -9.815 23.607 6.812 1.00 50.13 ? 26 LEU B O 1
ATOM 876 C CB . LEU B 1 31 ? -6.767 24.864 7.251 1.00 51.25 ? 26 LEU B CB 1
ATOM 877 C CG . LEU B 1 31 ? -7.403 25.985 6.410 1.00 53.85 ? 26 LEU B CG 1
ATOM 878 C CD1 . LEU B 1 31 ? -8.586 26.642 7.119 1.00 55.33 ? 26 LEU B CD1 1
ATOM 879 C CD2 . LEU B 1 31 ? -6.381 27.048 6.045 1.00 53.77 ? 26 LEU B CD2 1
ATOM 880 N N . ILE B 1 32 ? -8.128 22.210 6.312 1.00 47.39 ? 27 ILE B N 1
ATOM 881 C CA . ILE B 1 32 ? -8.913 21.589 5.256 1.00 50.11 ? 27 ILE B CA 1
ATOM 882 C C . ILE B 1 32 ? -10.165 20.902 5.812 1.00 49.82 ? 27 ILE B C 1
ATOM 883 O O . ILE B 1 32 ? -11.267 21.035 5.251 1.00 47.30 ? 27 ILE B O 1
ATOM 884 C CB . ILE B 1 32 ? -8.075 20.679 4.340 1.00 53.49 ? 27 ILE B CB 1
ATOM 885 C CG1 . ILE B 1 32 ? -6.811 21.406 3.870 1.00 51.54 ? 27 ILE B CG1 1
ATOM 886 C CG2 . ILE B 1 32 ? -8.875 20.312 3.100 1.00 55.58 ? 27 ILE B CG2 1
ATOM 887 C CD1 . ILE B 1 32 ? -5.821 20.518 3.133 1.00 51.02 ? 27 ILE B CD1 1
ATOM 888 N N . GLN B 1 33 ? -10.001 20.212 6.937 1.00 50.29 ? 28 GLN B N 1
ATOM 889 C CA . GLN B 1 33 ? -11.137 19.612 7.644 1.00 53.54 ? 28 GLN B CA 1
ATOM 890 C C . GLN B 1 33 ? -12.214 20.652 7.940 1.00 53.92 ? 28 GLN B C 1
ATOM 891 O O . GLN B 1 33 ? -13.384 20.458 7.575 1.00 56.24 ? 28 GLN B O 1
ATOM 892 C CB . GLN B 1 33 ? -10.683 18.919 8.924 1.00 53.99 ? 28 GLN B CB 1
ATOM 893 C CG . GLN B 1 33 ? -9.861 17.662 8.654 1.00 62.45 ? 28 GLN B CG 1
ATOM 894 C CD . GLN B 1 33 ? -9.010 17.213 9.845 1.00 68.95 ? 28 GLN B CD 1
ATOM 895 O OE1 . GLN B 1 33 ? -8.765 16.017 10.019 1.00 73.54 ? 28 GLN B OE1 1
ATOM 896 N NE2 . GLN B 1 33 ? -8.558 18.165 10.668 1.00 69.24 ? 28 GLN B NE2 1
ATOM 897 N N . GLN B 1 34 ? -11.803 21.758 8.563 1.00 49.27 ? 29 GLN B N 1
ATOM 898 C CA . GLN B 1 34 ? -12.675 22.904 8.801 1.00 47.21 ? 29 GLN B CA 1
ATOM 899 C C . GLN B 1 34 ? -13.418 23.415 7.580 1.00 46.87 ? 29 GLN B C 1
ATOM 900 O O . GLN B 1 34 ? -14.617 23.695 7.657 1.00 46.19 ? 29 GLN B O 1
ATOM 901 C CB . GLN B 1 34 ? -11.861 24.052 9.364 1.00 48.78 ? 29 GLN B CB 1
ATOM 902 C CG . GLN B 1 34 ? -11.271 23.737 10.706 1.00 52.00 ? 29 GLN B CG 1
ATOM 903 C CD . GLN B 1 34 ? -12.301 23.109 11.584 1.00 53.18 ? 29 GLN B CD 1
ATOM 904 O OE1 . GLN B 1 34 ? -13.310 23.729 11.908 1.00 55.74 ? 29 GLN B OE1 1
ATOM 905 N NE2 . GLN B 1 34 ? -12.078 21.861 11.947 1.00 55.93 ? 29 GLN B NE2 1
ATOM 906 N N . ALA B 1 35 ? -12.701 23.536 6.461 1.00 48.52 ? 30 ALA B N 1
ATOM 907 C CA . ALA B 1 35 ? -13.227 24.182 5.245 1.00 48.85 ? 30 ALA B CA 1
ATOM 908 C C . ALA B 1 35 ? -14.175 23.283 4.470 1.00 50.28 ? 30 ALA B C 1
ATOM 909 O O . ALA B 1 35 ? -15.203 23.743 3.966 1.00 48.96 ? 30 ALA B O 1
ATOM 910 C CB . ALA B 1 35 ? -12.094 24.647 4.344 1.00 46.95 ? 30 ALA B CB 1
ATOM 911 N N . VAL B 1 36 ? -13.819 22.006 4.364 1.00 50.86 ? 31 VAL B N 1
ATOM 912 C CA . VAL B 1 36 ? -14.678 21.047 3.703 1.00 53.28 ? 31 VAL B CA 1
ATOM 913 C C . VAL B 1 36 ? -16.039 21.153 4.375 1.00 54.58 ? 31 VAL B C 1
ATOM 914 O O . VAL B 1 36 ? -17.036 21.475 3.715 1.00 57.72 ? 31 VAL B O 1
ATOM 915 C CB . VAL B 1 36 ? -14.142 19.606 3.839 1.00 54.55 ? 31 VAL B CB 1
ATOM 916 C CG1 . VAL B 1 36 ? -15.203 18.605 3.423 1.00 50.40 ? 31 VAL B CG1 1
ATOM 917 C CG2 . VAL B 1 36 ? -12.886 19.415 3.003 1.00 55.69 ? 31 VAL B CG2 1
ATOM 918 N N . THR B 1 37 ? -16.038 20.922 5.693 1.00 51.43 ? 32 THR B N 1
ATOM 919 C CA . THR B 1 37 ? -17.223 20.875 6.551 1.00 47.27 ? 32 THR B CA 1
ATOM 920 C C . THR B 1 37 ? -18.128 22.056 6.319 1.00 48.00 ? 32 THR B C 1
ATOM 921 O O . THR B 1 37 ? -19.340 21.905 6.093 1.00 48.45 ? 32 THR B O 1
ATOM 922 C CB . THR B 1 37 ? -16.776 20.905 8.012 1.00 47.18 ? 32 THR B CB 1
ATOM 923 O OG1 . THR B 1 37 ? -16.017 19.726 8.277 1.00 49.36 ? 32 THR B OG1 1
ATOM 924 C CG2 . THR B 1 37 ? -17.969 21.017 8.980 1.00 46.76 ? 32 THR B CG2 1
ATOM 925 N N . ARG B 1 38 ? -17.526 23.236 6.389 1.00 44.60 ? 33 ARG B N 1
ATOM 926 C CA . ARG B 1 38 ? -18.248 24.455 6.158 1.00 45.25 ? 33 ARG B CA 1
ATOM 927 C C . ARG B 1 38 ? -18.818 24.555 4.744 1.00 47.72 ? 33 ARG B C 1
ATOM 928 O O . ARG B 1 38 ? -19.975 24.972 4.585 1.00 51.80 ? 33 ARG B O 1
ATOM 929 C CB . ARG B 1 38 ? -17.360 25.642 6.462 1.00 44.59 ? 33 ARG B CB 1
ATOM 930 C CG . ARG B 1 38 ? -17.084 25.774 7.928 1.00 44.56 ? 33 ARG B CG 1
ATOM 931 C CD . ARG B 1 38 ? -16.790 27.222 8.267 1.00 48.35 ? 33 ARG B CD 1
ATOM 932 N NE . ARG B 1 38 ? -16.775 27.436 9.717 1.00 46.45 ? 33 ARG B NE 1
ATOM 933 C CZ . ARG B 1 38 ? -15.970 26.807 10.569 1.00 40.79 ? 33 ARG B CZ 1
ATOM 934 N NH1 . ARG B 1 38 ? -15.102 25.908 10.148 1.00 39.41 ? 33 ARG B NH1 1
ATOM 935 N NH2 . ARG B 1 38 ? -16.050 27.068 11.853 1.00 40.22 ? 33 ARG B NH2 1
ATOM 936 N N . TYR B 1 39 ? -18.015 24.172 3.742 1.00 44.55 ? 34 TYR B N 1
ATOM 937 C CA . TYR B 1 39 ? -18.425 24.210 2.345 1.00 45.81 ? 34 TYR B CA 1
ATOM 938 C C . TYR B 1 39 ? -19.565 23.253 2.050 1.00 50.11 ? 34 TYR B C 1
ATOM 939 O O . TYR B 1 39 ? -20.454 23.580 1.263 1.00 52.19 ? 34 TYR B O 1
ATOM 940 C CB . TYR B 1 39 ? -17.259 23.867 1.435 1.00 46.96 ? 34 TYR B CB 1
ATOM 941 C CG . TYR B 1 39 ? -17.633 23.574 -0.020 1.00 46.70 ? 34 TYR B CG 1
ATOM 942 C CD1 . TYR B 1 39 ? -18.121 24.575 -0.851 1.00 48.79 ? 34 TYR B CD1 1
ATOM 943 C CD2 . TYR B 1 39 ? -17.461 22.301 -0.564 1.00 46.96 ? 34 TYR B CD2 1
ATOM 944 C CE1 . TYR B 1 39 ? -18.443 24.317 -2.176 1.00 51.87 ? 34 TYR B CE1 1
ATOM 945 C CE2 . TYR B 1 39 ? -17.790 22.032 -1.876 1.00 48.35 ? 34 TYR B CE2 1
ATOM 946 C CZ . TYR B 1 39 ? -18.284 23.043 -2.683 1.00 51.46 ? 34 TYR B CZ 1
ATOM 947 O OH . TYR B 1 39 ? -18.608 22.787 -4.008 1.00 55.94 ? 34 TYR B OH 1
ATOM 948 N N . ARG B 1 40 ? -19.521 22.064 2.651 1.00 52.89 ? 35 ARG B N 1
ATOM 949 C CA . ARG B 1 40 ? -20.651 21.131 2.596 1.00 55.65 ? 35 ARG B CA 1
ATOM 950 C C . ARG B 1 40 ? -21.944 21.844 2.993 1.00 54.02 ? 35 ARG B C 1
ATOM 951 O O . ARG B 1 40 ? -22.859 21.955 2.177 1.00 59.10 ? 35 ARG B O 1
ATOM 952 C CB . ARG B 1 40 ? -20.412 19.885 3.471 1.00 60.58 ? 35 ARG B CB 1
ATOM 953 C CG . ARG B 1 40 ? -19.410 18.915 2.873 1.00 61.36 ? 35 ARG B CG 1
ATOM 954 C CD . ARG B 1 40 ? -19.475 17.544 3.521 1.00 69.06 ? 35 ARG B CD 1
ATOM 955 N NE . ARG B 1 40 ? -18.799 16.539 2.685 1.00 77.80 ? 35 ARG B NE 1
ATOM 956 C CZ . ARG B 1 40 ? -19.374 15.819 1.710 1.00 79.90 ? 35 ARG B CZ 1
ATOM 957 N NH1 . ARG B 1 40 ? -20.665 15.945 1.407 1.00 77.39 ? 35 ARG B NH1 1
ATOM 958 N NH2 . ARG B 1 40 ? -18.644 14.948 1.028 1.00 82.92 ? 35 ARG B NH2 1
ATOM 959 N N . LYS B 1 41 ? -22.000 22.353 4.219 1.00 48.52 ? 36 LYS B N 1
ATOM 960 C CA . LYS B 1 41 ? -23.134 23.150 4.668 1.00 49.85 ? 36 LYS B CA 1
ATOM 961 C C . LYS B 1 41 ? -23.611 24.241 3.681 1.00 49.03 ? 36 LYS B C 1
ATOM 962 O O . LYS B 1 41 ? -24.788 24.322 3.352 1.00 48.53 ? 36 LYS B O 1
ATOM 963 C CB . LYS B 1 41 ? -22.789 23.799 5.993 1.00 49.59 ? 36 LYS B CB 1
ATOM 964 C CG . LYS B 1 41 ? -22.586 22.822 7.113 1.00 45.37 ? 36 LYS B CG 1
ATOM 965 C CD . LYS B 1 41 ? -22.551 23.602 8.394 1.00 47.86 ? 36 LYS B CD 1
ATOM 966 C CE . LYS B 1 41 ? -21.975 22.747 9.492 1.00 54.54 ? 36 LYS B CE 1
ATOM 967 N NZ . LYS B 1 41 ? -20.811 23.406 10.151 1.00 60.78 ? 36 LYS B NZ 1
ATOM 968 N N . ALA B 1 42 ? -22.689 25.080 3.229 1.00 50.61 ? 37 ALA B N 1
ATOM 969 C CA . ALA B 1 42 ? -23.010 26.235 2.389 1.00 54.28 ? 37 ALA B CA 1
ATOM 970 C C . ALA B 1 42 ? -23.650 25.912 1.040 1.00 55.43 ? 37 ALA B C 1
ATOM 971 O O . ALA B 1 42 ? -24.380 26.745 0.508 1.00 55.10 ? 37 ALA B O 1
ATOM 972 C CB . ALA B 1 42 ? -21.761 27.066 2.161 1.00 56.65 ? 37 ALA B CB 1
ATOM 973 N N . VAL B 1 43 ? -23.342 24.742 0.477 1.00 55.12 ? 38 VAL B N 1
ATOM 974 C CA . VAL B 1 43 ? -23.974 24.293 -0.762 1.00 59.47 ? 38 VAL B CA 1
ATOM 975 C C . VAL B 1 43 ? -24.858 23.041 -0.611 1.00 70.96 ? 38 VAL B C 1
ATOM 976 O O . VAL B 1 43 ? -25.625 22.724 -1.539 1.00 72.07 ? 38 VAL B O 1
ATOM 977 C CB . VAL B 1 43 ? -22.963 24.074 -1.920 1.00 60.17 ? 38 VAL B CB 1
ATOM 978 C CG1 . VAL B 1 43 ? -22.388 25.398 -2.418 1.00 60.57 ? 38 VAL B CG1 1
ATOM 979 C CG2 . VAL B 1 43 ? -21.877 23.073 -1.542 1.00 60.36 ? 38 VAL B CG2 1
ATOM 980 N N . ALA B 1 44 ? -24.748 22.349 0.541 1.00 76.90 ? 39 ALA B N 1
ATOM 981 C CA . ALA B 1 44 ? -25.471 21.083 0.859 1.00 78.17 ? 39 ALA B CA 1
ATOM 982 C C . ALA B 1 44 ? -25.833 20.288 -0.399 1.00 89.21 ? 39 ALA B C 1
ATOM 983 O O . ALA B 1 44 ? -26.997 20.261 -0.826 1.00 81.59 ? 39 ALA B O 1
ATOM 984 C CB . ALA B 1 44 ? -26.705 21.341 1.731 1.00 67.03 ? 39 ALA B CB 1
ATOM 985 N N . LYS B 1 45 ? -24.817 19.654 -0.990 1.00 105.21 ? 40 LYS B N 1
ATOM 986 C CA . LYS B 1 45 ? -24.941 19.020 -2.315 1.00 118.67 ? 40 LYS B CA 1
ATOM 987 C C . LYS B 1 45 ? -25.822 17.763 -2.317 1.00 122.95 ? 40 LYS B C 1
ATOM 988 O O . LYS B 1 45 ? -26.718 17.632 -3.160 1.00 122.77 ? 40 LYS B O 1
ATOM 989 C CB . LYS B 1 45 ? -23.554 18.708 -2.927 1.00 128.86 ? 40 LYS B CB 1
ATOM 990 C CG . LYS B 1 45 ? -22.654 19.904 -3.283 1.00 128.99 ? 40 LYS B CG 1
ATOM 991 C CD . LYS B 1 45 ? -22.986 20.554 -4.629 1.00 122.83 ? 40 LYS B CD 1
ATOM 992 C CE . LYS B 1 45 ? -23.965 21.708 -4.446 1.00 119.60 ? 40 LYS B CE 1
ATOM 993 N NZ . LYS B 1 45 ? -24.487 22.239 -5.751 1.00 129.68 ? 40 LYS B NZ 1
ATOM 994 N N . ASP B 1 46 ? -25.567 16.854 -1.367 1.00 131.64 ? 41 ASP B N 1
ATOM 995 C CA . ASP B 1 46 ? -26.246 15.547 -1.303 1.00 125.17 ? 41 ASP B CA 1
ATOM 996 C C . ASP B 1 46 ? -26.005 14.843 0.048 1.00 125.17 ? 41 ASP B C 1
ATOM 997 O O . ASP B 1 46 ? -25.004 15.118 0.738 1.00 111.45 ? 41 ASP B O 1
ATOM 998 C CB . ASP B 1 46 ? -25.730 14.646 -2.442 1.00 116.14 ? 41 ASP B CB 1
ATOM 999 C CG . ASP B 1 46 ? -26.803 13.748 -3.047 1.00 106.83 ? 41 ASP B CG 1
ATOM 1000 O OD1 . ASP B 1 46 ? -27.386 12.902 -2.336 1.00 101.07 ? 41 ASP B OD1 1
ATOM 1001 O OD2 . ASP B 1 46 ? -27.016 13.857 -4.273 1.00 99.93 ? 41 ASP B OD2 1
ATOM 1002 N N . PRO B 1 47 ? -26.945 13.957 0.445 1.00 130.98 ? 42 PRO B N 1
ATOM 1003 C CA . PRO B 1 47 ? -26.633 12.878 1.399 1.00 128.92 ? 42 PRO B CA 1
ATOM 1004 C C . PRO B 1 47 ? -25.471 11.931 0.968 1.00 128.25 ? 42 PRO B C 1
ATOM 1005 O O . PRO B 1 47 ? -24.678 11.517 1.828 1.00 120.06 ? 42 PRO B O 1
ATOM 1006 C CB . PRO B 1 47 ? -27.964 12.122 1.502 1.00 117.55 ? 42 PRO B CB 1
ATOM 1007 C CG . PRO B 1 47 ? -28.997 13.191 1.306 1.00 116.23 ? 42 PRO B CG 1
ATOM 1008 C CD . PRO B 1 47 ? -28.405 14.186 0.339 1.00 120.65 ? 42 PRO B CD 1
ATOM 1009 N N . ASN B 1 48 ? -25.366 11.600 -0.329 1.00 125.18 ? 43 ASN B N 1
ATOM 1010 C CA . ASN B 1 48 ? -24.279 10.712 -0.824 1.00 120.97 ? 43 ASN B CA 1
ATOM 1011 C C . ASN B 1 48 ? -22.949 11.413 -1.213 1.00 118.71 ? 43 ASN B C 1
ATOM 1012 O O . ASN B 1 48 ? -21.873 10.914 -0.874 1.00 111.39 ? 43 ASN B O 1
ATOM 1013 C CB . ASN B 1 48 ? -24.764 9.670 -1.888 1.00 112.47 ? 43 ASN B CB 1
ATOM 1014 C CG . ASN B 1 48 ? -25.242 10.301 -3.210 1.00 106.00 ? 43 ASN B CG 1
ATOM 1015 O OD1 . ASN B 1 48 ? -25.056 11.487 -3.471 1.00 105.47 ? 43 ASN B OD1 1
ATOM 1016 N ND2 . ASN B 1 48 ? -25.844 9.479 -4.061 1.00 92.41 ? 43 ASN B ND2 1
ATOM 1017 N N . TYR B 1 49 ? -23.049 12.557 -1.902 1.00 118.70 ? 44 TYR B N 1
ATOM 1018 C CA . TYR B 1 49 ? -21.914 13.425 -2.311 1.00 116.77 ? 44 TYR B CA 1
ATOM 1019 C C . TYR B 1 49 ? -20.612 13.293 -1.475 1.00 115.86 ? 44 TYR B C 1
ATOM 1020 O O . TYR B 1 49 ? -20.609 13.479 -0.246 1.00 109.69 ? 44 TYR B O 1
ATOM 1021 C CB . TYR B 1 49 ? -22.402 14.891 -2.390 1.00 118.83 ? 44 TYR B CB 1
ATOM 1022 C CG . TYR B 1 49 ? -21.367 15.946 -2.726 1.00 120.61 ? 44 TYR B CG 1
ATOM 1023 C CD1 . TYR B 1 49 ? -20.913 16.113 -4.036 1.00 122.31 ? 44 TYR B CD1 1
ATOM 1024 C CD2 . TYR B 1 49 ? -20.868 16.806 -1.730 1.00 123.92 ? 44 TYR B CD2 1
ATOM 1025 C CE1 . TYR B 1 49 ? -19.976 17.084 -4.345 1.00 126.78 ? 44 TYR B CE1 1
ATOM 1026 C CE2 . TYR B 1 49 ? -19.927 17.778 -2.025 1.00 126.99 ? 44 TYR B CE2 1
ATOM 1027 C CZ . TYR B 1 49 ? -19.485 17.911 -3.335 1.00 135.28 ? 44 TYR B CZ 1
ATOM 1028 O OH . TYR B 1 49 ? -18.551 18.872 -3.638 1.00 134.85 ? 44 TYR B OH 1
ATOM 1029 N N . TRP B 1 50 ? -19.523 12.991 -2.190 1.00 106.80 ? 45 TRP B N 1
ATOM 1030 C CA . TRP B 1 50 ? -18.185 12.696 -1.661 1.00 97.71 ? 45 TRP B CA 1
ATOM 1031 C C . TRP B 1 50 ? -17.233 13.801 -2.065 1.00 94.26 ? 45 TRP B C 1
ATOM 1032 O O . TRP B 1 50 ? -17.380 14.384 -3.160 1.00 90.21 ? 45 TRP B O 1
ATOM 1033 C CB . TRP B 1 50 ? -17.717 11.430 -2.351 1.00 106.80 ? 45 TRP B CB 1
ATOM 1034 C CG . TRP B 1 50 ? -17.631 11.676 -3.844 1.00 115.99 ? 45 TRP B CG 1
ATOM 1035 C CD1 . TRP B 1 50 ? -18.691 11.851 -4.756 1.00 113.99 ? 45 TRP B CD1 1
ATOM 1036 C CD2 . TRP B 1 50 ? -16.411 11.881 -4.631 1.00 112.72 ? 45 TRP B CD2 1
ATOM 1037 N NE1 . TRP B 1 50 ? -18.213 12.111 -6.017 1.00 114.42 ? 45 TRP B NE1 1
ATOM 1038 C CE2 . TRP B 1 50 ? -16.853 12.140 -6.015 1.00 116.91 ? 45 TRP B CE2 1
ATOM 1039 C CE3 . TRP B 1 50 ? -15.048 11.861 -4.344 1.00 102.62 ? 45 TRP B CE3 1
ATOM 1040 C CZ2 . TRP B 1 50 ? -15.945 12.355 -7.044 1.00 117.38 ? 45 TRP B CZ2 1
ATOM 1041 C CZ3 . TRP B 1 50 ? -14.146 12.083 -5.388 1.00 109.30 ? 45 TRP B CZ3 1
ATOM 1042 C CH2 . TRP B 1 50 ? -14.583 12.323 -6.705 1.00 115.86 ? 45 TRP B CH2 1
ATOM 1043 N N . ILE B 1 51 ? -16.224 14.092 -1.239 1.00 85.77 ? 46 ILE B N 1
ATOM 1044 C CA . ILE B 1 51 ? -15.245 15.138 -1.621 1.00 81.43 ? 46 ILE B CA 1
ATOM 1045 C C . ILE B 1 51 ? -13.782 14.892 -1.217 1.00 76.94 ? 46 ILE B C 1
ATOM 1046 O O . ILE B 1 51 ? -13.503 14.536 -0.065 1.00 68.02 ? 46 ILE B O 1
ATOM 1047 C CB . ILE B 1 51 ? -15.690 16.538 -1.149 1.00 76.87 ? 46 ILE B CB 1
ATOM 1048 C CG1 . ILE B 1 51 ? -14.978 17.631 -1.955 1.00 78.83 ? 46 ILE B CG1 1
ATOM 1049 C CG2 . ILE B 1 51 ? -15.460 16.690 0.344 1.00 75.44 ? 46 ILE B CG2 1
ATOM 1050 C CD1 . ILE B 1 51 ? -15.602 19.002 -1.810 1.00 80.41 ? 46 ILE B CD1 1
ATOM 1051 N N . GLN B 1 52 ? -12.865 15.089 -2.177 1.00 74.52 ? 47 GLN B N 1
ATOM 1052 C CA . GLN B 1 52 ? -11.425 15.065 -1.884 1.00 73.17 ? 47 GLN B CA 1
ATOM 1053 C C . GLN B 1 52 ? -10.694 16.296 -2.339 1.00 68.78 ? 47 GLN B C 1
ATOM 1054 O O . GLN B 1 52 ? -10.749 16.675 -3.510 1.00 65.83 ? 47 GLN B O 1
ATOM 1055 C CB . GLN B 1 52 ? -10.709 13.818 -2.418 1.00 78.29 ? 47 GLN B CB 1
ATOM 1056 C CG . GLN B 1 52 ? -10.205 12.904 -1.302 1.00 79.31 ? 47 GLN B CG 1
ATOM 1057 C CD . GLN B 1 52 ? -8.790 12.404 -1.536 1.00 80.40 ? 47 GLN B CD 1
ATOM 1058 O OE1 . GLN B 1 52 ? -7.845 12.845 -0.878 1.00 82.15 ? 47 GLN B OE1 1
ATOM 1059 N NE2 . GLN B 1 52 ? -8.634 11.487 -2.481 1.00 78.32 ? 47 GLN B NE2 1
ATOM 1060 N N . VAL B 1 53 ? -9.998 16.887 -1.371 1.00 67.11 ? 48 VAL B N 1
ATOM 1061 C CA . VAL B 1 53 ? -9.192 18.090 -1.546 1.00 65.17 ? 48 VAL B CA 1
ATOM 1062 C C . VAL B 1 53 ? -7.764 17.639 -1.643 1.00 61.15 ? 48 VAL B C 1
ATOM 1063 O O . VAL B 1 53 ? -7.232 17.046 -0.701 1.00 58.52 ? 48 VAL B O 1
ATOM 1064 C CB . VAL B 1 53 ? -9.281 19.021 -0.313 1.00 62.57 ? 48 VAL B CB 1
ATOM 1065 C CG1 . VAL B 1 53 ? -8.266 20.142 -0.409 1.00 59.77 ? 48 VAL B CG1 1
ATOM 1066 C CG2 . VAL B 1 53 ? -10.678 19.598 -0.168 1.00 65.06 ? 48 VAL B CG2 1
ATOM 1067 N N . HIS B 1 54 ? -7.134 17.941 -2.766 1.00 59.50 ? 49 HIS B N 1
ATOM 1068 C CA . HIS B 1 54 ? -5.753 17.519 -2.969 1.00 64.73 ? 49 HIS B CA 1
ATOM 1069 C C . HIS B 1 54 ? -4.792 18.468 -2.338 1.00 66.57 ? 49 HIS B C 1
ATOM 1070 O O . HIS B 1 54 ? -3.989 18.066 -1.499 1.00 68.04 ? 49 HIS B O 1
ATOM 1071 C CB . HIS B 1 54 ? -5.489 17.199 -4.438 1.00 63.24 ? 49 HIS B CB 1
ATOM 1072 C CG . HIS B 1 54 ? -6.429 16.138 -4.943 1.00 68.67 ? 49 HIS B CG 1
ATOM 1073 N ND1 . HIS B 1 54 ? -7.488 16.417 -5.745 1.00 69.10 ? 49 HIS B ND1 1
ATOM 1074 C CD2 . HIS B 1 54 ? -6.530 14.783 -4.609 1.00 65.89 ? 49 HIS B CD2 1
ATOM 1075 C CE1 . HIS B 1 54 ? -8.196 15.289 -5.952 1.00 69.96 ? 49 HIS B CE1 1
ATOM 1076 N NE2 . HIS B 1 54 ? -7.610 14.290 -5.255 1.00 71.66 ? 49 HIS B NE2 1
ATOM 1077 N N . ARG B 1 55 ? -4.910 19.749 -2.660 1.00 68.34 ? 50 ARG B N 1
ATOM 1078 C CA . ARG B 1 55 ? -4.014 20.728 -2.080 1.00 61.00 ? 50 ARG B CA 1
ATOM 1079 C C . ARG B 1 55 ? -4.690 22.063 -1.853 1.00 58.75 ? 50 ARG B C 1
ATOM 1080 O O . ARG B 1 55 ? -5.733 22.369 -2.469 1.00 56.33 ? 50 ARG B O 1
ATOM 1081 C CB . ARG B 1 55 ? -2.780 20.897 -2.973 1.00 63.07 ? 50 ARG B CB 1
ATOM 1082 C CG . ARG B 1 55 ? -3.101 21.190 -4.425 1.00 62.75 ? 50 ARG B CG 1
ATOM 1083 C CD . ARG B 1 55 ? -1.860 21.054 -5.279 1.00 63.44 ? 50 ARG B CD 1
ATOM 1084 N NE . ARG B 1 55 ? -2.066 21.731 -6.553 1.00 67.13 ? 50 ARG B NE 1
ATOM 1085 C CZ . ARG B 1 55 ? -2.443 21.122 -7.671 1.00 67.73 ? 50 ARG B CZ 1
ATOM 1086 N NH1 . ARG B 1 55 ? -2.637 19.813 -7.666 1.00 68.53 ? 50 ARG B NH1 1
ATOM 1087 N NH2 . ARG B 1 55 ? -2.631 21.819 -8.787 1.00 67.80 ? 50 ARG B NH2 1
ATOM 1088 N N . LEU B 1 56 ? -4.063 22.854 -0.978 1.00 53.14 ? 51 LEU B N 1
ATOM 1089 C CA . LEU B 1 56 ? -4.461 24.230 -0.731 1.00 51.01 ? 51 LEU B CA 1
ATOM 1090 C C . LEU B 1 56 ? -3.467 25.256 -1.320 1.00 48.26 ? 51 LEU B C 1
ATOM 1091 O O . LEU B 1 56 ? -2.292 25.229 -0.989 1.00 51.16 ? 51 LEU B O 1
ATOM 1092 C CB . LEU B 1 56 ? -4.627 24.410 0.768 1.00 51.85 ? 51 LEU B CB 1
ATOM 1093 C CG . LEU B 1 56 ? -5.457 25.593 1.242 1.00 54.98 ? 51 LEU B CG 1
ATOM 1094 C CD1 . LEU B 1 56 ? -6.795 25.646 0.516 1.00 58.02 ? 51 LEU B CD1 1
ATOM 1095 C CD2 . LEU B 1 56 ? -5.635 25.471 2.745 1.00 54.62 ? 51 LEU B CD2 1
ATOM 1096 N N . GLU B 1 57 ? -3.930 26.145 -2.198 1.00 45.22 ? 52 GLU B N 1
ATOM 1097 C CA . GLU B 1 57 ? -3.052 27.155 -2.803 1.00 44.63 ? 52 GLU B CA 1
ATOM 1098 C C . GLU B 1 57 ? -3.357 28.604 -2.372 1.00 49.45 ? 52 GLU B C 1
ATOM 1099 O O . GLU B 1 57 ? -4.452 28.920 -1.823 1.00 45.82 ? 52 GLU B O 1
ATOM 1100 C CB . GLU B 1 57 ? -3.048 27.044 -4.332 1.00 42.27 ? 52 GLU B CB 1
ATOM 1101 C CG . GLU B 1 57 ? -2.496 25.706 -4.820 1.00 45.80 ? 52 GLU B CG 1
ATOM 1102 C CD . GLU B 1 57 ? -2.481 25.500 -6.353 1.00 46.78 ? 52 GLU B CD 1
ATOM 1103 O OE1 . GLU B 1 57 ? -2.737 26.435 -7.174 1.00 45.37 ? 52 GLU B OE1 1
ATOM 1104 O OE2 . GLU B 1 57 ? -2.188 24.350 -6.742 1.00 44.02 ? 52 GLU B OE2 1
ATOM 1105 N N . HIS B 1 58 ? -2.362 29.470 -2.602 1.00 48.23 ? 53 HIS B N 1
ATOM 1106 C CA . HIS B 1 58 ? -2.556 30.905 -2.563 1.00 46.10 ? 53 HIS B CA 1
ATOM 1107 C C . HIS B 1 58 ? -2.956 31.261 -3.960 1.00 45.56 ? 53 HIS B C 1
ATOM 1108 O O . HIS B 1 58 ? -2.980 30.388 -4.843 1.00 44.83 ? 53 HIS B O 1
ATOM 1109 C CB . HIS B 1 58 ? -1.251 31.627 -2.210 1.00 48.92 ? 53 HIS B CB 1
ATOM 1110 C CG . HIS B 1 58 ? -1.003 31.795 -0.716 1.00 52.33 ? 53 HIS B CG 1
ATOM 1111 N ND1 . HIS B 1 58 ? -0.174 30.983 -0.014 1.00 53.49 ? 53 HIS B ND1 1
ATOM 1112 C CD2 . HIS B 1 58 ? -1.478 32.741 0.194 1.00 51.25 ? 53 HIS B CD2 1
ATOM 1113 C CE1 . HIS B 1 58 ? -0.133 31.380 1.274 1.00 49.51 ? 53 HIS B CE1 1
ATOM 1114 N NE2 . HIS B 1 58 ? -0.932 32.453 1.403 1.00 50.40 ? 53 HIS B NE2 1
ATOM 1115 N N . GLY B 1 59 ? -3.275 32.539 -4.163 1.00 46.01 ? 54 GLY B N 1
ATOM 1116 C CA . GLY B 1 59 ? -3.494 33.130 -5.473 1.00 46.01 ? 54 GLY B CA 1
ATOM 1117 C C . GLY B 1 59 ? -2.445 32.762 -6.506 1.00 53.58 ? 54 GLY B C 1
ATOM 1118 O O . GLY B 1 59 ? -2.817 32.314 -7.598 1.00 57.86 ? 54 GLY B O 1
ATOM 1119 N N . ASP B 1 60 ? -1.145 32.918 -6.186 1.00 52.92 ? 55 ASP B N 1
ATOM 1120 C CA . ASP B 1 60 ? -0.090 32.642 -7.176 1.00 50.24 ? 55 ASP B CA 1
ATOM 1121 C C . ASP B 1 60 ? -0.083 31.225 -7.635 1.00 51.91 ? 55 ASP B C 1
ATOM 1122 O O . ASP B 1 60 ? 0.328 30.944 -8.752 1.00 61.30 ? 55 ASP B O 1
ATOM 1123 C CB . ASP B 1 60 ? 1.338 32.911 -6.696 1.00 52.89 ? 55 ASP B CB 1
ATOM 1124 C CG . ASP B 1 60 ? 1.430 33.157 -5.240 1.00 54.58 ? 55 ASP B CG 1
ATOM 1125 O OD1 . ASP B 1 60 ? 1.194 32.217 -4.436 1.00 54.96 ? 55 ASP B OD1 1
ATOM 1126 O OD2 . ASP B 1 60 ? 1.809 34.308 -4.924 1.00 55.33 ? 55 ASP B OD2 1
ATOM 1127 N N . GLY B 1 61 ? -0.502 30.328 -6.759 1.00 50.28 ? 56 GLY B N 1
ATOM 1128 C CA . GLY B 1 61 ? -0.414 28.899 -7.018 1.00 50.75 ? 56 GLY B CA 1
ATOM 1129 C C . GLY B 1 61 ? 0.529 28.276 -6.012 1.00 51.25 ? 56 GLY B C 1
ATOM 1130 O O . GLY B 1 61 ? 0.935 27.133 -6.166 1.00 51.25 ? 56 GLY B O 1
ATOM 1131 N N . GLY B 1 62 ? 0.863 29.043 -4.971 1.00 52.40 ? 57 GLY B N 1
ATOM 1132 C CA . GLY B 1 62 ? 1.835 28.640 -3.973 1.00 44.83 ? 57 GLY B CA 1
ATOM 1133 C C . GLY B 1 62 ? 1.264 27.632 -3.017 1.00 43.13 ? 57 GLY B C 1
ATOM 1134 O O . GLY B 1 62 ? 0.495 27.995 -2.130 1.00 42.39 ? 57 GLY B O 1
ATOM 1135 N N . ILE B 1 63 ? 1.657 26.370 -3.207 1.00 42.21 ? 58 ILE B N 1
ATOM 1136 C CA . ILE B 1 63 ? 1.252 25.254 -2.351 1.00 42.24 ? 58 ILE B CA 1
ATOM 1137 C C . ILE B 1 63 ? 1.614 25.520 -0.903 1.00 41.17 ? 58 ILE B C 1
ATOM 1138 O O . ILE B 1 63 ? 2.693 26.042 -0.603 1.00 41.85 ? 58 ILE B O 1
ATOM 1139 C CB . ILE B 1 63 ? 1.947 23.923 -2.745 1.00 45.51 ? 58 ILE B CB 1
ATOM 1140 C CG1 . ILE B 1 63 ? 1.818 23.627 -4.239 1.00 41.71 ? 58 ILE B CG1 1
ATOM 1141 C CG2 . ILE B 1 63 ? 1.399 22.762 -1.918 1.00 43.81 ? 58 ILE B CG2 1
ATOM 1142 C CD1 . ILE B 1 63 ? 0.403 23.342 -4.666 1.00 45.89 ? 58 ILE B CD1 1
ATOM 1143 N N . LEU B 1 64 ? 0.702 25.121 -0.022 1.00 39.78 ? 59 LEU B N 1
ATOM 1144 C CA . LEU B 1 64 ? 0.860 25.204 1.419 1.00 37.15 ? 59 LEU B CA 1
ATOM 1145 C C . LEU B 1 64 ? 1.025 23.765 1.915 1.00 39.78 ? 59 LEU B C 1
ATOM 1146 O O . LEU B 1 64 ? 0.128 22.945 1.774 1.00 42.21 ? 59 LEU B O 1
ATOM 1147 C CB . LEU B 1 64 ? -0.410 25.813 2.014 1.00 34.91 ? 59 LEU B CB 1
ATOM 1148 C CG . LEU B 1 64 ? -0.863 27.293 1.913 1.00 35.54 ? 59 LEU B CG 1
ATOM 1149 C CD1 . LEU B 1 64 ? -1.376 27.785 0.555 1.00 34.24 ? 59 LEU B CD1 1
ATOM 1150 C CD2 . LEU B 1 64 ? -1.956 27.508 2.951 1.00 35.41 ? 59 LEU B CD2 1
ATOM 1151 N N . ASP B 1 65 ? 2.163 23.431 2.494 1.00 44.01 ? 60 ASP B N 1
ATOM 1152 C CA . ASP B 1 65 ? 2.322 22.067 3.035 1.00 48.36 ? 60 ASP B CA 1
ATOM 1153 C C . ASP B 1 65 ? 1.440 21.660 4.239 1.00 46.37 ? 60 ASP B C 1
ATOM 1154 O O . ASP B 1 65 ? 1.380 22.355 5.244 1.00 44.36 ? 60 ASP B O 1
ATOM 1155 C CB . ASP B 1 65 ? 3.770 21.799 3.401 1.00 52.71 ? 60 ASP B CB 1
ATOM 1156 C CG . ASP B 1 65 ? 4.017 20.357 3.640 1.00 53.51 ? 60 ASP B CG 1
ATOM 1157 O OD1 . ASP B 1 65 ? 3.706 19.908 4.771 1.00 53.32 ? 60 ASP B OD1 1
ATOM 1158 O OD2 . ASP B 1 65 ? 4.478 19.692 2.676 1.00 52.88 ? 60 ASP B OD2 1
ATOM 1159 N N . LEU B 1 66 ? 0.840 20.483 4.150 1.00 44.70 ? 61 LEU B N 1
ATOM 1160 C CA . LEU B 1 66 ? -0.146 20.053 5.124 1.00 45.11 ? 61 LEU B CA 1
ATOM 1161 C C . LEU B 1 66 ? 0.308 20.067 6.574 1.00 43.10 ? 61 LEU B C 1
ATOM 1162 O O . LEU B 1 66 ? -0.515 20.245 7.481 1.00 42.13 ? 61 LEU B O 1
ATOM 1163 C CB . LEU B 1 66 ? -0.650 18.655 4.798 1.00 48.81 ? 61 LEU B CB 1
ATOM 1164 C CG . LEU B 1 66 ? -1.081 18.328 3.370 1.00 49.87 ? 61 LEU B CG 1
ATOM 1165 C CD1 . LEU B 1 66 ? -0.819 16.841 3.139 1.00 51.80 ? 61 LEU B CD1 1
ATOM 1166 C CD2 . LEU B 1 66 ? -2.530 18.720 3.080 1.00 45.23 ? 61 LEU B CD2 1
ATOM 1167 N N . ASP B 1 67 ? 1.594 19.874 6.811 1.00 41.09 ? 62 ASP B N 1
ATOM 1168 C CA . ASP B 1 67 ? 2.043 19.771 8.201 1.00 44.17 ? 62 ASP B CA 1
ATOM 1169 C C . ASP B 1 67 ? 2.606 21.068 8.768 1.00 45.22 ? 62 ASP B C 1
ATOM 1170 O O . ASP B 1 67 ? 3.085 21.096 9.904 1.00 41.83 ? 62 ASP B O 1
ATOM 1171 C CB . ASP B 1 67 ? 3.041 18.638 8.380 1.00 47.20 ? 62 ASP B CB 1
ATOM 1172 C CG . ASP B 1 67 ? 2.633 17.384 7.640 1.00 51.18 ? 62 ASP B CG 1
ATOM 1173 O OD1 . ASP B 1 67 ? 1.541 16.837 7.936 1.00 52.14 ? 62 ASP B OD1 1
ATOM 1174 O OD2 . ASP B 1 67 ? 3.416 16.951 6.757 1.00 50.65 ? 62 ASP B OD2 1
ATOM 1175 N N . ASP B 1 68 ? 2.517 22.134 7.969 1.00 47.29 ? 63 ASP B N 1
ATOM 1176 C CA . ASP B 1 68 ? 2.977 23.462 8.343 1.00 47.25 ? 63 ASP B CA 1
ATOM 1177 C C . ASP B 1 68 ? 1.896 24.169 9.118 1.00 46.46 ? 63 ASP B C 1
ATOM 1178 O O . ASP B 1 68 ? 0.714 23.965 8.850 1.00 42.30 ? 63 ASP B O 1
ATOM 1179 C CB . ASP B 1 68 ? 3.303 24.282 7.094 1.00 51.04 ? 63 ASP B CB 1
ATOM 1180 C CG . ASP B 1 68 ? 4.605 23.855 6.422 1.00 54.79 ? 63 ASP B CG 1
ATOM 1181 O OD1 . ASP B 1 68 ? 5.344 23.023 7.009 1.00 53.89 ? 63 ASP B OD1 1
ATOM 1182 O OD2 . ASP B 1 68 ? 4.889 24.370 5.306 1.00 55.18 ? 63 ASP B OD2 1
ATOM 1183 N N . ILE B 1 69 ? 2.325 24.985 10.085 1.00 50.67 ? 64 ILE B N 1
ATOM 1184 C CA . ILE B 1 69 ? 1.457 25.875 10.883 1.00 49.93 ? 64 ILE B CA 1
ATOM 1185 C C . ILE B 1 69 ? 0.848 26.892 9.921 1.00 54.24 ? 64 ILE B C 1
ATOM 1186 O O . ILE B 1 69 ? 1.526 27.374 8.996 1.00 54.96 ? 64 ILE B O 1
ATOM 1187 C CB . ILE B 1 69 ? 2.258 26.669 11.948 1.00 47.01 ? 64 ILE B CB 1
ATOM 1188 C CG1 . ILE B 1 69 ? 3.309 25.806 12.664 1.00 45.23 ? 64 ILE B CG1 1
ATOM 1189 C CG2 . ILE B 1 69 ? 1.340 27.429 12.890 1.00 46.59 ? 64 ILE B CG2 1
ATOM 1190 C CD1 . ILE B 1 69 ? 2.820 24.457 13.130 1.00 48.37 ? 64 ILE B CD1 1
ATOM 1191 N N . LEU B 1 70 ? -0.422 27.225 10.123 1.00 52.60 ? 65 LEU B N 1
ATOM 1192 C CA . LEU B 1 70 ? -1.094 28.066 9.161 1.00 49.27 ? 65 LEU B CA 1
ATOM 1193 C C . LEU B 1 70 ? -0.524 29.497 9.194 1.00 48.79 ? 65 LEU B C 1
ATOM 1194 O O . LEU B 1 70 ? -0.005 29.980 8.188 1.00 47.19 ? 65 LEU B O 1
ATOM 1195 C CB . LEU B 1 70 ? -2.611 27.993 9.353 1.00 49.25 ? 65 LEU B CB 1
ATOM 1196 C CG . LEU B 1 70 ? -3.573 28.943 8.616 1.00 48.21 ? 65 LEU B CG 1
ATOM 1197 C CD1 . LEU B 1 70 ? -3.495 28.906 7.101 1.00 42.19 ? 65 LEU B CD1 1
ATOM 1198 C CD2 . LEU B 1 70 ? -4.975 28.620 9.081 1.00 47.32 ? 65 LEU B CD2 1
ATOM 1199 N N . CYS B 1 71 ? -0.582 30.151 10.350 1.00 47.91 ? 66 CYS B N 1
ATOM 1200 C CA . CYS B 1 71 ? -0.080 31.523 10.488 1.00 47.35 ? 66 CYS B CA 1
ATOM 1201 C C . CYS B 1 71 ? 1.376 31.674 10.034 1.00 49.01 ? 66 CYS B C 1
ATOM 1202 O O . CYS B 1 71 ? 1.866 32.804 9.892 1.00 49.12 ? 66 CYS B O 1
ATOM 1203 C CB . CYS B 1 71 ? -0.214 32.010 11.938 1.00 47.62 ? 66 CYS B CB 1
ATOM 1204 S SG . CYS B 1 71 ? 0.820 31.117 13.141 1.00 43.32 ? 66 CYS B SG 1
ATOM 1205 N N . ASP B 1 72 ? 2.060 30.543 9.831 1.00 45.93 ? 67 ASP B N 1
ATOM 1206 C CA . ASP B 1 72 ? 3.432 30.546 9.329 1.00 48.56 ? 67 ASP B CA 1
ATOM 1207 C C . ASP B 1 72 ? 3.566 30.612 7.807 1.00 50.57 ? 67 ASP B C 1
ATOM 1208 O O . ASP B 1 72 ? 4.618 30.950 7.279 1.00 48.94 ? 67 ASP B O 1
ATOM 1209 C CB . ASP B 1 72 ? 4.140 29.297 9.800 1.00 48.24 ? 67 ASP B CB 1
ATOM 1210 C CG . ASP B 1 72 ? 4.656 29.438 11.177 1.00 47.58 ? 67 ASP B CG 1
ATOM 1211 O OD1 . ASP B 1 72 ? 4.789 30.598 11.608 1.00 48.62 ? 67 ASP B OD1 1
ATOM 1212 O OD2 . ASP B 1 72 ? 4.941 28.410 11.817 1.00 45.36 ? 67 ASP B OD2 1
ATOM 1213 N N . VAL B 1 73 ? 2.481 30.276 7.128 1.00 50.68 ? 68 VAL B N 1
ATOM 1214 C CA . VAL B 1 73 ? 2.498 29.905 5.736 1.00 49.05 ? 68 VAL B CA 1
ATOM 1215 C C . VAL B 1 73 ? 1.446 30.773 5.035 1.00 50.94 ? 68 VAL B C 1
ATOM 1216 O O . VAL B 1 73 ? 1.416 30.875 3.799 1.00 54.21 ? 68 VAL B O 1
ATOM 1217 C CB . VAL B 1 73 ? 2.259 28.367 5.622 1.00 48.52 ? 68 VAL B CB 1
ATOM 1218 C CG1 . VAL B 1 73 ? 1.367 27.987 4.472 1.00 51.03 ? 68 VAL B CG1 1
ATOM 1219 C CG2 . VAL B 1 73 ? 3.574 27.630 5.482 1.00 49.15 ? 68 VAL B CG2 1
ATOM 1220 N N . ALA B 1 74 ? 0.613 31.435 5.835 1.00 44.87 ? 69 ALA B N 1
ATOM 1221 C CA . ALA B 1 74 ? -0.391 32.335 5.305 1.00 44.42 ? 69 ALA B CA 1
ATOM 1222 C C . ALA B 1 74 ? -0.614 33.511 6.255 1.00 44.67 ? 69 ALA B C 1
ATOM 1223 O O . ALA B 1 74 ? -0.128 33.491 7.369 1.00 46.84 ? 69 ALA B O 1
ATOM 1224 C CB . ALA B 1 74 ? -1.684 31.578 5.041 1.00 44.33 ? 69 ALA B CB 1
ATOM 1225 N N . ASP B 1 75 ? -1.331 34.536 5.807 1.00 47.83 ? 70 ASP B N 1
ATOM 1226 C CA . ASP B 1 75 ? -1.563 35.730 6.622 1.00 49.54 ? 70 ASP B CA 1
ATOM 1227 C C . ASP B 1 75 ? -3.015 35.787 7.016 1.00 48.13 ? 70 ASP B C 1
ATOM 1228 O O . ASP B 1 75 ? -3.888 35.287 6.294 1.00 41.45 ? 70 ASP B O 1
ATOM 1229 C CB . ASP B 1 75 ? -1.189 37.032 5.881 1.00 50.43 ? 70 ASP B CB 1
ATOM 1230 C CG . ASP B 1 75 ? 0.301 37.138 5.575 1.00 52.71 ? 70 ASP B CG 1
ATOM 1231 O OD1 . ASP B 1 75 ? 1.116 36.943 6.497 1.00 55.28 ? 70 ASP B OD1 1
ATOM 1232 O OD2 . ASP B 1 75 ? 0.667 37.414 4.407 1.00 55.09 ? 70 ASP B OD2 1
ATOM 1233 N N . ASP B 1 76 ? -3.262 36.404 8.169 1.00 48.49 ? 71 ASP B N 1
ATOM 1234 C CA . ASP B 1 76 ? -4.615 36.633 8.623 1.00 47.80 ? 71 ASP B CA 1
ATOM 1235 C C . ASP B 1 76 ? -5.407 37.279 7.511 1.00 46.85 ? 71 ASP B C 1
ATOM 1236 O O . ASP B 1 76 ? -4.897 38.146 6.797 1.00 46.10 ? 71 ASP B O 1
ATOM 1237 C CB . ASP B 1 76 ? -4.641 37.510 9.865 1.00 48.51 ? 71 ASP B CB 1
ATOM 1238 C CG . ASP B 1 76 ? -6.040 37.640 10.469 1.00 51.66 ? 71 ASP B CG 1
ATOM 1239 O OD1 . ASP B 1 76 ? -6.980 36.926 10.018 1.00 51.18 ? 71 ASP B OD1 1
ATOM 1240 O OD2 . ASP B 1 76 ? -6.187 38.457 11.411 1.00 50.25 ? 71 ASP B OD2 1
ATOM 1241 N N . LYS B 1 77 ? -6.639 36.806 7.357 1.00 45.65 ? 72 LYS B N 1
ATOM 1242 C CA . LYS B 1 77 ? -7.534 37.240 6.292 1.00 48.29 ? 72 LYS B CA 1
ATOM 1243 C C . LYS B 1 77 ? -7.118 36.907 4.844 1.00 45.56 ? 72 LYS B C 1
ATOM 1244 O O . LYS B 1 77 ? -7.674 37.477 3.936 1.00 44.89 ? 72 LYS B O 1
ATOM 1245 C CB . LYS B 1 77 ? -7.835 38.737 6.420 1.00 48.19 ? 72 LYS B CB 1
ATOM 1246 C CG . LYS B 1 77 ? -8.653 39.108 7.640 1.00 48.18 ? 72 LYS B CG 1
ATOM 1247 C CD . LYS B 1 77 ? -8.951 40.589 7.604 1.00 50.07 ? 72 LYS B CD 1
ATOM 1248 C CE . LYS B 1 77 ? -8.667 41.226 8.952 1.00 55.67 ? 72 LYS B CE 1
ATOM 1249 N NZ . LYS B 1 77 ? -8.642 42.709 8.804 1.00 59.61 ? 72 LYS B NZ 1
ATOM 1250 N N . ASP B 1 78 ? -6.168 36.003 4.628 1.00 46.24 ? 73 ASP B N 1
ATOM 1251 C CA . ASP B 1 78 ? -5.792 35.609 3.263 1.00 47.58 ? 73 ASP B CA 1
ATOM 1252 C C . ASP B 1 78 ? -6.919 34.847 2.591 1.00 50.45 ? 73 ASP B C 1
ATOM 1253 O O . ASP B 1 78 ? -7.715 34.162 3.263 1.00 51.02 ? 73 ASP B O 1
ATOM 1254 C CB . ASP B 1 78 ? -4.537 34.721 3.238 1.00 49.83 ? 73 ASP B CB 1
ATOM 1255 C CG . ASP B 1 78 ? -3.233 35.518 3.256 1.00 51.55 ? 73 ASP B CG 1
ATOM 1256 O OD1 . ASP B 1 78 ? -3.281 36.766 3.339 1.00 59.07 ? 73 ASP B OD1 1
ATOM 1257 O OD2 . ASP B 1 78 ? -2.154 34.894 3.185 1.00 44.96 ? 73 ASP B OD2 1
ATOM 1258 N N . ARG B 1 79 ? -6.970 34.975 1.264 1.00 48.72 ? 74 ARG B N 1
ATOM 1259 C CA . ARG B 1 79 ? -7.896 34.221 0.422 1.00 48.42 ? 74 ARG B CA 1
ATOM 1260 C C . ARG B 1 79 ? -7.164 33.044 -0.248 1.00 47.77 ? 74 ARG B C 1
ATOM 1261 O O . ARG B 1 79 ? -6.177 33.237 -0.966 1.00 44.99 ? 74 ARG B O 1
ATOM 1262 C CB . ARG B 1 79 ? -8.517 35.150 -0.628 1.00 53.64 ? 74 ARG B CB 1
ATOM 1263 C CG . ARG B 1 79 ? -9.634 34.565 -1.497 1.00 54.31 ? 74 ARG B CG 1
ATOM 1264 C CD . ARG B 1 79 ? -9.883 35.434 -2.724 1.00 57.06 ? 74 ARG B CD 1
ATOM 1265 N NE . ARG B 1 79 ? -10.568 36.705 -2.423 1.00 59.07 ? 74 ARG B NE 1
ATOM 1266 C CZ . ARG B 1 79 ? -10.884 37.631 -3.336 1.00 62.03 ? 74 ARG B CZ 1
ATOM 1267 N NH1 . ARG B 1 79 ? -10.580 37.456 -4.623 1.00 67.47 ? 74 ARG B NH1 1
ATOM 1268 N NH2 . ARG B 1 79 ? -11.517 38.739 -2.973 1.00 59.89 ? 74 ARG B NH2 1
ATOM 1269 N N . LEU B 1 80 ? -7.660 31.828 -0.015 1.00 47.28 ? 75 LEU B N 1
ATOM 1270 C CA . LEU B 1 80 ? -6.994 30.603 -0.471 1.00 46.53 ? 75 LEU B CA 1
ATOM 1271 C C . LEU B 1 80 ? -7.886 29.802 -1.373 1.00 48.81 ? 75 LEU B C 1
ATOM 1272 O O . LEU B 1 80 ? -9.088 29.665 -1.097 1.00 46.81 ? 75 LEU B O 1
ATOM 1273 C CB . LEU B 1 80 ? -6.602 29.722 0.713 1.00 45.31 ? 75 LEU B CB 1
ATOM 1274 C CG . LEU B 1 80 ? -5.725 30.403 1.755 1.00 42.65 ? 75 LEU B CG 1
ATOM 1275 C CD1 . LEU B 1 80 ? -5.656 29.599 3.033 1.00 39.52 ? 75 LEU B CD1 1
ATOM 1276 C CD2 . LEU B 1 80 ? -4.348 30.597 1.145 1.00 45.48 ? 75 LEU B CD2 1
ATOM 1277 N N . VAL B 1 81 ? -7.285 29.263 -2.440 1.00 51.56 ? 76 VAL B N 1
ATOM 1278 C CA . VAL B 1 81 ? -7.991 28.395 -3.395 1.00 50.15 ? 76 VAL B CA 1
ATOM 1279 C C . VAL B 1 81 ? -7.758 26.918 -3.077 1.00 51.12 ? 76 VAL B C 1
ATOM 1280 O O . VAL B 1 81 ? -6.616 26.489 -2.904 1.00 51.71 ? 76 VAL B O 1
ATOM 1281 C CB . VAL B 1 81 ? -7.688 28.741 -4.881 1.00 45.96 ? 76 VAL B CB 1
ATOM 1282 C CG1 . VAL B 1 81 ? -6.436 29.589 -5.019 1.00 42.56 ? 76 VAL B CG1 1
ATOM 1283 C CG2 . VAL B 1 81 ? -7.631 27.483 -5.751 1.00 45.46 ? 76 VAL B CG2 1
ATOM 1284 N N . ALA B 1 82 ? -8.858 26.170 -2.946 1.00 53.60 ? 77 ALA B N 1
ATOM 1285 C CA . ALA B 1 82 ? -8.811 24.717 -2.761 1.00 58.68 ? 77 ALA B CA 1
ATOM 1286 C C . ALA B 1 82 ? -8.799 24.027 -4.123 1.00 66.05 ? 77 ALA B C 1
ATOM 1287 O O . ALA B 1 82 ? -9.540 24.413 -5.043 1.00 69.10 ? 77 ALA B O 1
ATOM 1288 C CB . ALA B 1 82 ? -9.991 24.233 -1.939 1.00 53.48 ? 77 ALA B CB 1
ATOM 1289 N N . VAL B 1 83 ? -7.921 23.038 -4.251 1.00 68.62 ? 78 VAL B N 1
ATOM 1290 C CA . VAL B 1 83 ? -7.843 22.200 -5.441 1.00 65.56 ? 78 VAL B CA 1
ATOM 1291 C C . VAL B 1 83 ? -8.387 20.842 -5.008 1.00 67.25 ? 78 VAL B C 1
ATOM 1292 O O . VAL B 1 83 ? -7.831 20.174 -4.111 1.00 67.15 ? 78 VAL B O 1
ATOM 1293 C CB . VAL B 1 83 ? -6.399 22.079 -5.952 1.00 63.08 ? 78 VAL B CB 1
ATOM 1294 C CG1 . VAL B 1 83 ? -6.381 21.340 -7.276 1.00 60.50 ? 78 VAL B CG1 1
ATOM 1295 C CG2 . VAL B 1 83 ? -5.780 23.460 -6.094 1.00 61.43 ? 78 VAL B CG2 1
ATOM 1296 N N . PHE B 1 84 ? -9.502 20.451 -5.612 1.00 61.78 ? 79 PHE B N 1
ATOM 1297 C CA . PHE B 1 84 ? -10.316 19.394 -5.023 1.00 60.48 ? 79 PHE B CA 1
ATOM 1298 C C . PHE B 1 84 ? -11.075 18.648 -6.098 1.00 56.60 ? 79 PHE B C 1
ATOM 1299 O O . PHE B 1 84 ? -11.233 19.157 -7.209 1.00 50.89 ? 79 PHE B O 1
ATOM 1300 C CB . PHE B 1 84 ? -11.297 19.996 -3.977 1.00 58.46 ? 79 PHE B CB 1
ATOM 1301 C CG . PHE B 1 84 ? -12.435 20.794 -4.582 1.00 57.14 ? 79 PHE B CG 1
ATOM 1302 C CD1 . PHE B 1 84 ? -12.208 22.019 -5.210 1.00 60.54 ? 79 PHE B CD1 1
ATOM 1303 C CD2 . PHE B 1 84 ? -13.739 20.309 -4.550 1.00 56.94 ? 79 PHE B CD2 1
ATOM 1304 C CE1 . PHE B 1 84 ? -13.261 22.751 -5.782 1.00 60.59 ? 79 PHE B CE1 1
ATOM 1305 C CE2 . PHE B 1 84 ? -14.788 21.031 -5.124 1.00 56.76 ? 79 PHE B CE2 1
ATOM 1306 C CZ . PHE B 1 84 ? -14.556 22.258 -5.734 1.00 55.92 ? 79 PHE B CZ 1
ATOM 1307 N N . ASP B 1 85 ? -11.561 17.458 -5.751 1.00 61.19 ? 80 ASP B N 1
ATOM 1308 C CA . ASP B 1 85 ? -12.533 16.754 -6.593 1.00 66.13 ? 80 ASP B CA 1
ATOM 1309 C C . ASP B 1 85 ? -13.870 16.406 -5.912 1.00 68.77 ? 80 ASP B C 1
ATOM 1310 O O . ASP B 1 85 ? -13.907 16.047 -4.707 1.00 61.61 ? 80 ASP B O 1
ATOM 1311 C CB . ASP B 1 85 ? -11.897 15.516 -7.235 1.00 68.55 ? 80 ASP B CB 1
ATOM 1312 C CG . ASP B 1 85 ? -10.986 15.873 -8.395 1.00 62.83 ? 80 ASP B CG 1
ATOM 1313 O OD1 . ASP B 1 85 ? -11.500 16.249 -9.479 1.00 58.08 ? 80 ASP B OD1 1
ATOM 1314 O OD2 . ASP B 1 85 ? -9.755 15.789 -8.205 1.00 63.59 ? 80 ASP B OD2 1
ATOM 1315 N N . GLU B 1 86 ? -14.938 16.501 -6.724 1.00 69.69 ? 81 GLU B N 1
ATOM 1316 C CA . GLU B 1 86 ? -16.337 16.236 -6.322 1.00 73.36 ? 81 GLU B CA 1
ATOM 1317 C C . GLU B 1 86 ? -17.161 15.513 -7.413 1.00 69.18 ? 81 GLU B C 1
ATOM 1318 O O . GLU B 1 86 ? -18.170 14.847 -7.125 1.00 64.04 ? 81 GLU B O 1
ATOM 1319 C CB . GLU B 1 86 ? -17.036 17.548 -5.904 1.00 74.40 ? 81 GLU B CB 1
ATOM 1320 C CG . GLU B 1 86 ? -17.023 18.655 -6.961 1.00 72.63 ? 81 GLU B CG 1
ATOM 1321 C CD . GLU B 1 86 ? -17.835 19.902 -6.595 1.00 72.24 ? 81 GLU B CD 1
ATOM 1322 O OE1 . GLU B 1 86 ? -18.135 20.133 -5.397 1.00 60.25 ? 81 GLU B OE1 1
ATOM 1323 O OE2 . GLU B 1 86 ? -18.166 20.677 -7.531 1.00 73.02 ? 81 GLU B OE2 1
HETATM 1324 O O . HOH C 2 . ? 11.232 41.260 4.116 1.00 26.83 ? 101 HOH A O 1
HETATM 1325 O O . HOH C 2 . ? 0.775 39.166 0.984 1.00 45.95 ? 102 HOH A O 1
HETATM 1326 O O . HOH C 2 . ? 15.345 17.395 -14.053 1.00 37.02 ? 103 HOH A O 1
HETATM 1327 O O . HOH C 2 . ? 16.606 24.473 9.270 1.00 49.81 ? 104 HOH A O 1
HETATM 1328 O O . HOH C 2 . ? 16.482 10.425 -14.930 1.00 37.62 ? 105 HOH A O 1
HETATM 1329 O O . HOH C 2 . ? 10.845 27.464 -12.325 1.00 29.53 ? 106 HOH A O 1
HETATM 1330 O O . HOH C 2 . ? 23.464 28.010 -5.788 1.00 55.93 ? 107 HOH A O 1
HETATM 1331 O O . HOH C 2 . ? 20.150 28.636 9.264 1.00 50.92 ? 108 HOH A O 1
HETATM 1332 O O . HOH C 2 . ? 15.103 33.773 -13.495 1.00 31.63 ? 109 HOH A O 1
HETATM 1333 O O . HOH C 2 . ? 8.064 26.750 -16.021 1.00 41.40 ? 110 HOH A O 1
HETATM 1334 O O . HOH C 2 . ? 9.008 37.819 -5.526 1.00 32.42 ? 111 HOH A O 1
HETATM 1335 O O . HOH C 2 . ? 2.566 33.579 2.175 1.00 59.75 ? 112 HOH A O 1
HETATM 1336 O O . HOH C 2 . ? 13.824 1.868 -13.004 1.00 27.83 ? 113 HOH A O 1
HETATM 1337 O O . HOH D 2 . ? 2.928 34.060 7.689 1.00 40.35 ? 101 HOH B O 1
HETATM 1338 O O . HOH D 2 . ? 4.528 22.265 0.516 1.00 52.26 ? 102 HOH B O 1
HETATM 1339 O O . HOH D 2 . ? -3.842 28.584 16.892 1.00 45.44 ? 103 HOH B O 1
HETATM 1340 O O . HOH D 2 . ? -15.171 20.733 10.939 1.00 34.88 ? 104 HOH B O 1
HETATM 1341 O O . HOH D 2 . ? 0.415 35.209 9.138 1.00 34.36 ? 105 HOH B O 1
HETATM 1342 O O . HOH D 2 . ? 6.967 30.981 9.140 1.00 69.58 ? 106 HOH B O 1
HETATM 1343 O O . HOH D 2 . ? 1.377 23.014 15.460 1.00 48.51 ? 107 HOH B O 1
HETATM 1344 O O . HOH D 2 . ? -10.846 29.102 -6.711 1.00 49.70 ? 108 HOH B O 1
HETATM 1345 O O . HOH D 2 . ? -9.957 19.633 12.378 1.00 42.33 ? 109 HOH B O 1
HETATM 1346 O O . HOH D 2 . ? -7.755 17.255 6.181 1.00 45.67 ? 110 HOH B O 1
HETATM 1347 O O . HOH D 2 . ? -10.600 35.547 5.148 1.00 53.39 ? 111 HOH B O 1
HETATM 1348 O O . HOH D 2 . ? 3.070 25.465 17.621 1.00 45.69 ? 112 HOH B O 1
HETATM 1349 O O . HOH D 2 . ? -8.994 38.041 11.510 1.00 39.50 ? 113 HOH B O 1
HETATM 1350 O O . HOH D 2 . ? -21.019 30.703 -10.480 1.00 38.41 ? 114 HOH B O 1
HETATM 1351 O O . HOH D 2 . ? -22.929 13.405 2.455 1.00 43.67 ? 115 HOH B O 1
HETATM 1352 O O . HOH D 2 . ? -3.524 33.708 -1.406 1.00 38.97 ? 116 HOH B O 1
HETATM 1353 O O . HOH D 2 . ? 4.862 34.564 -5.247 1.00 43.40 ? 117 HOH B O 1
HETATM 1354 O O . HOH D 2 . ? -7.090 28.521 19.194 1.00 25.63 ? 118 HOH B O 1
HETATM 1355 O O . HOH D 2 . ? -20.668 20.684 11.758 0.50 47.64 ? 119 HOH B O 1
HETATM 1356 O O . HOH D 2 . ? -14.160 31.856 -5.936 1.00 51.69 ? 120 HOH B O 1
HETATM 1357 O O . HOH D 2 . ? -18.527 34.197 -4.021 1.00 28.02 ? 121 HOH B O 1
#
loop_
_pdbx_poly_seq_scheme.asym_id
_pdbx_poly_seq_scheme.entity_id
_pdbx_poly_seq_scheme.seq_id
_pdbx_poly_seq_scheme.mon_id
_pdbx_poly_seq_scheme.ndb_seq_num
_pdbx_poly_seq_scheme.pdb_seq_num
_pdbx_poly_seq_scheme.auth_seq_num
_pdbx_poly_seq_scheme.pdb_mon_id
_pdbx_poly_seq_scheme.auth_mon_id
_pdbx_poly_seq_scheme.pdb_strand_id
_pdbx_poly_seq_scheme.pdb_ins_code
_pdbx_poly_seq_scheme.hetero
A 1 1 GLY 1 -4 ? ? ? A . n
A 1 2 PRO 2 -3 ? ? ? A . n
A 1 3 GLY 3 -2 ? ? ? A . n
A 1 4 SER 4 -1 -1 SER SER A . n
A 1 5 GLU 5 0 0 GLU GLU A . n
A 1 6 PHE 6 1 1 PHE PHE A . n
A 1 7 LYS 7 2 2 LYS LYS A . n
A 1 8 VAL 8 3 3 VAL VAL A . n
A 1 9 THR 9 4 4 THR THR A . n
A 1 10 VAL 10 5 5 VAL VAL A . n
A 1 11 CYS 11 6 6 CYS CYS A . n
A 1 12 PHE 12 7 7 PHE PHE A . n
A 1 13 GLY 13 8 8 GLY GLY A . n
A 1 14 ARG 14 9 9 ARG ARG A . n
A 1 15 THR 15 10 10 THR THR A . n
A 1 16 ARG 16 11 11 ARG ARG A . n
A 1 17 VAL 17 12 12 VAL VAL A . n
A 1 18 VAL 18 13 13 VAL VAL A . n
A 1 19 VAL 19 14 14 VAL VAL A . n
A 1 20 PRO 20 15 15 PRO PRO A . n
A 1 21 CYS 21 16 16 CYS CYS A . n
A 1 22 GLY 22 17 17 GLY GLY A . n
A 1 23 ASP 23 18 18 ASP ASP A . n
A 1 24 GLY 24 19 19 GLY GLY A . n
A 1 25 ARG 25 20 20 ARG ARG A . n
A 1 26 MET 26 21 21 MET MET A . n
A 1 27 LYS 27 22 22 LYS LYS A . n
A 1 28 VAL 28 23 23 VAL VAL A . n
A 1 29 PHE 29 24 24 PHE PHE A . n
A 1 30 SER 30 25 25 SER SER A . n
A 1 31 LEU 31 26 26 LEU LEU A . n
A 1 32 ILE 32 27 27 ILE ILE A . n
A 1 33 GLN 33 28 28 GLN GLN A . n
A 1 34 GLN 34 29 29 GLN GLN A . n
A 1 35 ALA 35 30 30 ALA ALA A . n
A 1 36 VAL 36 31 31 VAL VAL A . n
A 1 37 THR 37 32 32 THR THR A . n
A 1 38 ARG 38 33 33 ARG ARG A . n
A 1 39 TYR 39 34 34 TYR TYR A . n
A 1 40 ARG 40 35 35 ARG ARG A . n
A 1 41 LYS 41 36 36 LYS LYS A . n
A 1 42 ALA 42 37 37 ALA ALA A . n
A 1 43 VAL 43 38 38 VAL VAL A . n
A 1 44 ALA 44 39 39 ALA ALA A . n
A 1 45 LYS 45 40 40 LYS LYS A . n
A 1 46 ASP 46 41 41 ASP ASP A . n
A 1 47 PRO 47 42 42 PRO PRO A . n
A 1 48 ASN 48 43 43 ASN ASN A . n
A 1 49 TYR 49 44 44 TYR TYR A . n
A 1 50 TRP 50 45 45 TRP TRP A . n
A 1 51 ILE 51 46 46 ILE ILE A . n
A 1 52 GLN 52 47 47 GLN GLN A . n
A 1 53 VAL 53 48 48 VAL VAL A . n
A 1 54 HIS 54 49 49 HIS HIS A . n
A 1 55 ARG 55 50 50 ARG ARG A . n
A 1 56 LEU 56 51 51 LEU LEU A . n
A 1 57 GLU 57 52 52 GLU GLU A . n
A 1 58 HIS 58 53 53 HIS HIS A . n
A 1 59 GLY 59 54 54 GLY GLY A . n
A 1 60 ASP 60 55 55 ASP ASP A . n
A 1 61 GLY 61 56 56 GLY GLY A . n
A 1 62 GLY 62 57 57 GLY GLY A . n
A 1 63 ILE 63 58 58 ILE ILE A . n
A 1 64 LEU 64 59 59 LEU LEU A . n
A 1 65 ASP 65 60 60 ASP ASP A . n
A 1 66 LEU 66 61 61 LEU LEU A . n
A 1 67 ASP 67 62 62 ASP ASP A . n
A 1 68 ASP 68 63 63 ASP ASP A . n
A 1 69 ILE 69 64 64 ILE ILE A . n
A 1 70 LEU 70 65 65 LEU LEU A . n
A 1 71 CYS 71 66 66 CYS CYS A . n
A 1 72 ASP 72 67 67 ASP ASP A . n
A 1 73 VAL 73 68 68 VAL VAL A . n
A 1 74 ALA 74 69 69 ALA ALA A . n
A 1 75 ASP 75 70 70 ASP ASP A . n
A 1 76 ASP 76 71 71 ASP ASP A . n
A 1 77 LYS 77 72 72 LYS LYS A . n
A 1 78 ASP 78 73 73 ASP ASP A . n
A 1 79 ARG 79 74 74 ARG ARG A . n
A 1 80 LEU 80 75 75 LEU LEU A . n
A 1 81 VAL 81 76 76 VAL VAL A . n
A 1 82 ALA 82 77 77 ALA ALA A . n
A 1 83 VAL 83 78 78 VAL VAL A . n
A 1 84 PHE 84 79 79 PHE PHE A . n
A 1 85 ASP 85 80 80 ASP ASP A . n
A 1 86 GLU 86 81 81 GLU GLU A . n
A 1 87 GLN 87 82 82 GLN GLN A . n
A 1 88 ASP 88 83 ? ? ? A . n
B 1 1 GLY 1 -4 ? ? ? B . n
B 1 2 PRO 2 -3 ? ? ? B . n
B 1 3 GLY 3 -2 ? ? ? B . n
B 1 4 SER 4 -1 ? ? ? B . n
B 1 5 GLU 5 0 0 GLU GLU B . n
B 1 6 PHE 6 1 1 PHE PHE B . n
B 1 7 LYS 7 2 2 LYS LYS B . n
B 1 8 VAL 8 3 3 VAL VAL B . n
B 1 9 THR 9 4 4 THR THR B . n
B 1 10 VAL 10 5 5 VAL VAL B . n
B 1 11 CYS 11 6 6 CYS CYS B . n
B 1 12 PHE 12 7 7 PHE PHE B . n
B 1 13 GLY 13 8 8 GLY GLY B . n
B 1 14 ARG 14 9 9 ARG ARG B . n
B 1 15 THR 15 10 10 THR THR B . n
B 1 16 ARG 16 11 11 ARG ARG B . n
B 1 17 VAL 17 12 12 VAL VAL B . n
B 1 18 VAL 18 13 13 VAL VAL B . n
B 1 19 VAL 19 14 14 VAL VAL B . n
B 1 20 PRO 20 15 15 PRO PRO B . n
B 1 21 CYS 21 16 16 CYS CYS B . n
B 1 22 GLY 22 17 17 GLY GLY B . n
B 1 23 ASP 23 18 18 ASP ASP B . n
B 1 24 GLY 24 19 19 GLY GLY B . n
B 1 25 ARG 25 20 20 ARG ARG B . n
B 1 26 MET 26 21 21 MET MET B . n
B 1 27 LYS 27 22 22 LYS LYS B . n
B 1 28 VAL 28 23 23 VAL VAL B . n
B 1 29 PHE 29 24 24 PHE PHE B . n
B 1 30 SER 30 25 25 SER SER B . n
B 1 31 LEU 31 26 26 LEU LEU B . n
B 1 32 ILE 32 27 27 ILE ILE B . n
B 1 33 GLN 33 28 28 GLN GLN B . n
B 1 34 GLN 34 29 29 GLN GLN B . n
B 1 35 ALA 35 30 30 ALA ALA B . n
B 1 36 VAL 36 31 31 VAL VAL B . n
B 1 37 THR 37 32 32 THR THR B . n
B 1 38 ARG 38 33 33 ARG ARG B . n
B 1 39 TYR 39 34 34 TYR TYR B . n
B 1 40 ARG 40 35 35 ARG ARG B . n
B 1 41 LYS 41 36 36 LYS LYS B . n
B 1 42 ALA 42 37 37 ALA ALA B . n
B 1 43 VAL 43 38 38 VAL VAL B . n
B 1 44 ALA 44 39 39 ALA ALA B . n
B 1 45 LYS 45 40 40 LYS LYS B . n
B 1 46 ASP 46 41 41 ASP ASP B . n
B 1 47 PRO 47 42 42 PRO PRO B . n
B 1 48 ASN 48 43 43 ASN ASN B . n
B 1 49 TYR 49 44 44 TYR TYR B . n
B 1 50 TRP 50 45 45 TRP TRP B . n
B 1 51 ILE 51 46 46 ILE ILE B . n
B 1 52 GLN 52 47 47 GLN GLN B . n
B 1 53 VAL 53 48 48 VAL VAL B . n
B 1 54 HIS 54 49 49 HIS HIS B . n
B 1 55 ARG 55 50 50 ARG ARG B . n
B 1 56 LEU 56 51 51 LEU LEU B . n
B 1 57 GLU 57 52 52 GLU GLU B . n
B 1 58 HIS 58 53 53 HIS HIS B . n
B 1 59 GLY 59 54 54 GLY GLY B . n
B 1 60 ASP 60 55 55 ASP ASP B . n
B 1 61 GLY 61 56 56 GLY GLY B . n
B 1 62 GLY 62 57 57 GLY GLY B . n
B 1 63 ILE 63 58 58 ILE ILE B . n
B 1 64 LEU 64 59 59 LEU LEU B . n
B 1 65 ASP 65 60 60 ASP ASP B . n
B 1 66 LEU 66 61 61 LEU LEU B . n
B 1 67 ASP 67 62 62 ASP ASP B . n
B 1 68 ASP 68 63 63 ASP ASP B . n
B 1 69 ILE 69 64 64 ILE ILE B . n
B 1 70 LEU 70 65 65 LEU LEU B . n
B 1 71 CYS 71 66 66 CYS CYS B . n
B 1 72 ASP 72 67 67 ASP ASP B . n
B 1 73 VAL 73 68 68 VAL VAL B . n
B 1 74 ALA 74 69 69 ALA ALA B . n
B 1 75 ASP 75 70 70 ASP ASP B . n
B 1 76 ASP 76 71 71 ASP ASP B . n
B 1 77 LYS 77 72 72 LYS LYS B . n
B 1 78 ASP 78 73 73 ASP ASP B . n
B 1 79 ARG 79 74 74 ARG ARG B . n
B 1 80 LEU 80 75 75 LEU LEU B . n
B 1 81 VAL 81 76 76 VAL VAL B . n
B 1 82 ALA 82 77 77 ALA ALA B . n
B 1 83 VAL 83 78 78 VAL VAL B . n
B 1 84 PHE 84 79 79 PHE PHE B . n
B 1 85 ASP 85 80 80 ASP ASP B . n
B 1 86 GLU 86 81 81 GLU GLU B . n
B 1 87 GLN 87 82 ? ? ? B . n
B 1 88 ASP 88 83 ? ? ? B . n
#
loop_
_pdbx_nonpoly_scheme.asym_id
_pdbx_nonpoly_scheme.entity_id
_pdbx_nonpoly_scheme.mon_id
_pdbx_nonpoly_scheme.ndb_seq_num
_pdbx_nonpoly_scheme.pdb_seq_num
_pdbx_nonpoly_scheme.auth_seq_num
_pdbx_nonpoly_scheme.pdb_mon_id
_pdbx_nonpoly_scheme.auth_mon_id
_pdbx_nonpoly_scheme.pdb_strand_id
_pdbx_nonpoly_scheme.pdb_ins_code
C 2 HOH 1 101 2 HOH HOH A .
C 2 HOH 2 102 5 HOH HOH A .
C 2 HOH 3 103 9 HOH HOH A .
C 2 HOH 4 104 12 HOH HOH A .
C 2 HOH 5 105 16 HOH HOH A .
C 2 HOH 6 106 18 HOH HOH A .
C 2 HOH 7 107 19 HOH HOH A .
C 2 HOH 8 108 20 HOH HOH A .
C 2 HOH 9 109 21 HOH HOH A .
C 2 HOH 10 110 25 HOH HOH A .
C 2 HOH 11 111 29 HOH HOH A .
C 2 HOH 12 112 34 HOH HOH A .
C 2 HOH 13 113 35 HOH HOH A .
D 2 HOH 1 101 1 HOH HOH B .
D 2 HOH 2 102 3 HOH HOH B .
D 2 HOH 3 103 4 HOH HOH B .
D 2 HOH 4 104 6 HOH HOH B .
D 2 HOH 5 105 7 HOH HOH B .
D 2 HOH 6 106 8 HOH HOH B .
D 2 HOH 7 107 10 HOH HOH B .
D 2 HOH 8 108 13 HOH HOH B .
D 2 HOH 9 109 15 HOH HOH B .
D 2 HOH 10 110 17 HOH HOH B .
D 2 HOH 11 111 22 HOH HOH B .
D 2 HOH 12 112 23 HOH HOH B .
D 2 HOH 13 113 24 HOH HOH B .
D 2 HOH 14 114 26 HOH HOH B .
D 2 HOH 15 115 27 HOH HOH B .
D 2 HOH 16 116 28 HOH HOH B .
D 2 HOH 17 117 30 HOH HOH B .
D 2 HOH 18 118 31 HOH HOH B .
D 2 HOH 19 119 32 HOH HOH B .
D 2 HOH 20 120 36 HOH HOH B .
D 2 HOH 21 121 37 HOH HOH B .
#
loop_
_pdbx_struct_assembly.id
_pdbx_struct_assembly.details
_pdbx_struct_assembly.method_details
_pdbx_struct_assembly.oligomeric_details
_pdbx_struct_assembly.oligomeric_count
1 author_defined_assembly ? dimeric 2
2 author_and_software_defined_assembly PISA monomeric 1
3 author_and_software_defined_assembly PISA monomeric 1
#
loop_
_pdbx_struct_assembly_gen.assembly_id
_pdbx_struct_assembly_gen.oper_expression
_pdbx_struct_assembly_gen.asym_id_list
1 1 A,B,C,D
2 1 A,C
3 1 B,D
#
_pdbx_struct_oper_list.id 1
_pdbx_struct_oper_list.type 'identity operation'
_pdbx_struct_oper_list.name 1_555
_pdbx_struct_oper_list.symmetry_operation x,y,z
_pdbx_struct_oper_list.matrix[1][1] 1.0000000000
_pdbx_struct_oper_list.matrix[1][2] 0.0000000000
_pdbx_struct_oper_list.matrix[1][3] 0.0000000000
_pdbx_struct_oper_list.vector[1] 0.0000000000
_pdbx_struct_oper_list.matrix[2][1] 0.0000000000
_pdbx_struct_oper_list.matrix[2][2] 1.0000000000
_pdbx_struct_oper_list.matrix[2][3] 0.0000000000
_pdbx_struct_oper_list.vector[2] 0.0000000000
_pdbx_struct_oper_list.matrix[3][1] 0.0000000000
_pdbx_struct_oper_list.matrix[3][2] 0.0000000000
_pdbx_struct_oper_list.matrix[3][3] 1.0000000000
_pdbx_struct_oper_list.vector[3] 0.0000000000
#
_pdbx_struct_special_symmetry.id 1
_pdbx_struct_special_symmetry.PDB_model_num 1
_pdbx_struct_special_symmetry.auth_asym_id B
_pdbx_struct_special_symmetry.auth_comp_id HOH
_pdbx_struct_special_symmetry.auth_seq_id 119
_pdbx_struct_special_symmetry.PDB_ins_code ?
_pdbx_struct_special_symmetry.label_asym_id D
_pdbx_struct_special_symmetry.label_comp_id HOH
_pdbx_struct_special_symmetry.label_seq_id .
#
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 2013-07-17
2 'Structure model' 1 1 2017-10-25
#
_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_group.ordinal 1
_pdbx_audit_revision_group.revision_ordinal 2
_pdbx_audit_revision_group.data_content_type 'Structure model'
_pdbx_audit_revision_group.group 'Author supporting evidence'
#
_pdbx_audit_revision_category.ordinal 1
_pdbx_audit_revision_category.revision_ordinal 2
_pdbx_audit_revision_category.data_content_type 'Structure model'
_pdbx_audit_revision_category.category pdbx_struct_assembly_auth_evidence
#
loop_
_software.name
_software.classification
_software.version
_software.citation_id
_software.pdbx_ordinal
ADSC 'data collection' Quantum ? 1
PHASER phasing . ? 2
REFMAC refinement 5.6.0117 ? 3
HKL-2000 'data reduction' . ? 4
HKL-2000 'data scaling' . ? 5
#
loop_
_pdbx_validate_torsion.id
_pdbx_validate_torsion.PDB_model_num
_pdbx_validate_torsion.auth_comp_id
_pdbx_validate_torsion.auth_asym_id
_pdbx_validate_torsion.auth_seq_id
_pdbx_validate_torsion.PDB_ins_code
_pdbx_validate_torsion.label_alt_id
_pdbx_validate_torsion.phi
_pdbx_validate_torsion.psi
1 1 ALA A 39 ? ? 62.79 139.13
2 1 LYS A 40 ? ? -169.76 8.98
3 1 ALA B 39 ? ? 26.73 74.47
4 1 TYR B 44 ? ? -23.01 123.78
#
loop_
_pdbx_unobs_or_zero_occ_residues.id
_pdbx_unobs_or_zero_occ_residues.PDB_model_num
_pdbx_unobs_or_zero_occ_residues.polymer_flag
_pdbx_unobs_or_zero_occ_residues.occupancy_flag
_pdbx_unobs_or_zero_occ_residues.auth_asym_id
_pdbx_unobs_or_zero_occ_residues.auth_comp_id
_pdbx_unobs_or_zero_occ_residues.auth_seq_id
_pdbx_unobs_or_zero_occ_residues.PDB_ins_code
_pdbx_unobs_or_zero_occ_residues.label_asym_id
_pdbx_unobs_or_zero_occ_residues.label_comp_id
_pdbx_unobs_or_zero_occ_residues.label_seq_id
1 1 Y 1 A GLY -4 ? A GLY 1
2 1 Y 1 A PRO -3 ? A PRO 2
3 1 Y 1 A GLY -2 ? A GLY 3
4 1 Y 1 A ASP 83 ? A ASP 88
5 1 Y 1 B GLY -4 ? B GLY 1
6 1 Y 1 B PRO -3 ? B PRO 2
7 1 Y 1 B GLY -2 ? B GLY 3
8 1 Y 1 B SER -1 ? B SER 4
9 1 Y 1 B GLN 82 ? B GLN 87
10 1 Y 1 B ASP 83 ? B ASP 88
#
_pdbx_entity_nonpoly.entity_id 2
_pdbx_entity_nonpoly.name water
_pdbx_entity_nonpoly.comp_id HOH
#
_pdbx_struct_assembly_auth_evidence.id 1
_pdbx_struct_assembly_auth_evidence.assembly_id 1
_pdbx_struct_assembly_auth_evidence.experimental_support 'scanning transmission electron microscopy'
_pdbx_struct_assembly_auth_evidence.details ?
#
tests/test_data/mmcifs/4zey.cif 0 → 100644
View file @ 13f8f163
data_4ZEY
#
_entry.id 4ZEY
#
_audit_conform.dict_name mmcif_pdbx.dic
_audit_conform.dict_version 5.289
_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
#
loop_
_database_2.database_id
_database_2.database_code
PDB 4ZEY
WWPDB D_1000209057
#
_pdbx_database_related.db_name TargetTrack
_pdbx_database_related.details .
_pdbx_database_related.db_id JCSG-429611
_pdbx_database_related.content_type unspecified
#
_pdbx_database_status.status_code REL
_pdbx_database_status.status_code_sf REL
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.entry_id 4ZEY
_pdbx_database_status.recvd_initial_deposition_date 2015-04-20
_pdbx_database_status.SG_entry Y
_pdbx_database_status.deposit_site RCSB
_pdbx_database_status.process_site RCSB
_pdbx_database_status.status_code_cs ?
_pdbx_database_status.methods_development_category ?
_pdbx_database_status.pdb_format_compatible Y
#
loop_
_audit_author.name
_audit_author.pdbx_ordinal
'Joint Center for Structural Genomics (JCSG)' 1
'Partnership for Nuclear Receptor Signaling Code Biology (NHRS)' 2
#
_citation.abstract ?
_citation.abstract_id_CAS ?
_citation.book_id_ISBN ?
_citation.book_publisher ?
_citation.book_publisher_city ?
_citation.book_title ?
_citation.coordinate_linkage ?
_citation.country ?
_citation.database_id_Medline ?
_citation.details ?
_citation.id primary
_citation.journal_abbrev 'To be published'
_citation.journal_id_ASTM ?
_citation.journal_id_CSD 0353
_citation.journal_id_ISSN ?
_citation.journal_full ?
_citation.journal_issue ?
_citation.journal_volume ?
_citation.language ?
_citation.page_first ?
_citation.page_last ?
_citation.title
'Crystal structure of a nuclear receptor binding factor 2 MIT domain (NRBF2) from Homo sapiens at 1.50 A resolution'
_citation.year ?
_citation.database_id_CSD ?
_citation.pdbx_database_id_DOI ?
_citation.pdbx_database_id_PubMed ?
_citation.unpublished_flag ?
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
primary 'Joint Center for Structural Genomics (JCSG)' 1
primary 'Partnership for Nuclear Receptor Signaling Code Biology (NHRs)' 2
#
_cell.angle_alpha 90.000
_cell.angle_alpha_esd ?
_cell.angle_beta 108.470
_cell.angle_beta_esd ?
_cell.angle_gamma 90.000
_cell.angle_gamma_esd ?
_cell.entry_id 4ZEY
_cell.details ?
_cell.formula_units_Z ?
_cell.length_a 48.480
_cell.length_a_esd ?
_cell.length_b 34.050
_cell.length_b_esd ?
_cell.length_c 52.340
_cell.length_c_esd ?
_cell.volume ?
_cell.volume_esd ?
_cell.Z_PDB 4
_cell.reciprocal_angle_alpha ?
_cell.reciprocal_angle_beta ?
_cell.reciprocal_angle_gamma ?
_cell.reciprocal_angle_alpha_esd ?
_cell.reciprocal_angle_beta_esd ?
_cell.reciprocal_angle_gamma_esd ?
_cell.reciprocal_length_a ?
_cell.reciprocal_length_b ?
_cell.reciprocal_length_c ?
_cell.reciprocal_length_a_esd ?
_cell.reciprocal_length_b_esd ?
_cell.reciprocal_length_c_esd ?
_cell.pdbx_unique_axis ?
#
_symmetry.entry_id 4ZEY
_symmetry.cell_setting ?
_symmetry.Int_Tables_number 5
_symmetry.space_group_name_Hall ?
_symmetry.space_group_name_H-M 'C 1 2 1'
_symmetry.pdbx_full_space_group_name_H-M ?
#
loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.formula_weight
_entity.pdbx_number_of_molecules
_entity.pdbx_ec
_entity.pdbx_mutation
_entity.pdbx_fragment
_entity.details
1 polymer man 'Nuclear receptor-binding factor 2' 9855.853 1 ? ? 'UNP residues 4-86' ?
2 non-polymer syn 'SULFATE ION' 96.063 2 ? ? ? ?
3 water nat water 18.015 102 ? ? ? ?
#
_entity_name_com.entity_id 1
_entity_name_com.name 'NRBF-2,Comodulator of PPAR and RXR'
#
_entity_poly.entity_id 1
_entity_poly.type 'polypeptide(L)'
_entity_poly.nstd_linkage no
_entity_poly.nstd_monomer yes
_entity_poly.pdbx_seq_one_letter_code
;G(MSE)EGPLNLAHQQSRRADRLLAAGKYEEAISCHKKAAAYLSEA(MSE)KLTQSEQAHLSLELQRDSH(MSE)KQLLL
IQERWKRAQREERLKA
;
_entity_poly.pdbx_seq_one_letter_code_can
;GMEGPLNLAHQQSRRADRLLAAGKYEEAISCHKKAAAYLSEAMKLTQSEQAHLSLELQRDSHMKQLLLIQERWKRAQREE
RLKA
;
_entity_poly.pdbx_strand_id A
_entity_poly.pdbx_target_identifier JCSG-429611
#
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.num
_entity_poly_seq.mon_id
_entity_poly_seq.hetero
1 1 GLY n
1 2 MSE n
1 3 GLU n
1 4 GLY n
1 5 PRO n
1 6 LEU n
1 7 ASN n
1 8 LEU n
1 9 ALA n
1 10 HIS n
1 11 GLN n
1 12 GLN n
1 13 SER n
1 14 ARG n
1 15 ARG n
1 16 ALA n
1 17 ASP n
1 18 ARG n
1 19 LEU n
1 20 LEU n
1 21 ALA n
1 22 ALA n
1 23 GLY n
1 24 LYS n
1 25 TYR n
1 26 GLU n
1 27 GLU n
1 28 ALA n
1 29 ILE n
1 30 SER n
1 31 CYS n
1 32 HIS n
1 33 LYS n
1 34 LYS n
1 35 ALA n
1 36 ALA n
1 37 ALA n
1 38 TYR n
1 39 LEU n
1 40 SER n
1 41 GLU n
1 42 ALA n
1 43 MSE n
1 44 LYS n
1 45 LEU n
1 46 THR n
1 47 GLN n
1 48 SER n
1 49 GLU n
1 50 GLN n
1 51 ALA n
1 52 HIS n
1 53 LEU n
1 54 SER n
1 55 LEU n
1 56 GLU n
1 57 LEU n
1 58 GLN n
1 59 ARG n
1 60 ASP n
1 61 SER n
1 62 HIS n
1 63 MSE n
1 64 LYS n
1 65 GLN n
1 66 LEU n
1 67 LEU n
1 68 LEU n
1 69 ILE n
1 70 GLN n
1 71 GLU n
1 72 ARG n
1 73 TRP n
1 74 LYS n
1 75 ARG n
1 76 ALA n
1 77 GLN n
1 78 ARG n
1 79 GLU n
1 80 GLU n
1 81 ARG n
1 82 LEU n
1 83 LYS n
1 84 ALA n
#
_entity_src_gen.entity_id 1
_entity_src_gen.pdbx_src_id 1
_entity_src_gen.pdbx_alt_source_flag sample
_entity_src_gen.pdbx_seq_type 'Biological sequence'
_entity_src_gen.pdbx_beg_seq_num 1
_entity_src_gen.pdbx_end_seq_num 84
_entity_src_gen.gene_src_common_name Human
_entity_src_gen.gene_src_genus ?
_entity_src_gen.pdbx_gene_src_gene 'NRBF2, COPR'
_entity_src_gen.gene_src_species ?
_entity_src_gen.gene_src_strain ?
_entity_src_gen.gene_src_tissue ?
_entity_src_gen.gene_src_tissue_fraction ?
_entity_src_gen.gene_src_details ?
_entity_src_gen.pdbx_gene_src_fragment ?
_entity_src_gen.pdbx_gene_src_scientific_name 'Homo sapiens'
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 9606
_entity_src_gen.pdbx_gene_src_variant ?
_entity_src_gen.pdbx_gene_src_cell_line ?
_entity_src_gen.pdbx_gene_src_atcc ?
_entity_src_gen.pdbx_gene_src_organ ?
_entity_src_gen.pdbx_gene_src_organelle ?
_entity_src_gen.pdbx_gene_src_cell ?
_entity_src_gen.pdbx_gene_src_cellular_location ?
_entity_src_gen.host_org_common_name ?
_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia Coli'
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 562
_entity_src_gen.host_org_genus ?
_entity_src_gen.pdbx_host_org_gene ?
_entity_src_gen.pdbx_host_org_organ ?
_entity_src_gen.host_org_species ?
_entity_src_gen.pdbx_host_org_tissue ?
_entity_src_gen.pdbx_host_org_tissue_fraction ?
_entity_src_gen.pdbx_host_org_strain PB1
_entity_src_gen.pdbx_host_org_variant ?
_entity_src_gen.pdbx_host_org_cell_line ?
_entity_src_gen.pdbx_host_org_atcc ?
_entity_src_gen.pdbx_host_org_culture_collection ?
_entity_src_gen.pdbx_host_org_cell ?
_entity_src_gen.pdbx_host_org_organelle ?
_entity_src_gen.pdbx_host_org_cellular_location ?
_entity_src_gen.pdbx_host_org_vector_type Plasmid
_entity_src_gen.pdbx_host_org_vector ?
_entity_src_gen.host_org_details ?
_entity_src_gen.expression_system_id ?
_entity_src_gen.plasmid_name SpeedET
_entity_src_gen.plasmid_details ?
_entity_src_gen.pdbx_description ?
#
_struct_ref.id 1
_struct_ref.db_name UNP
_struct_ref.db_code NRBF2_HUMAN
_struct_ref.pdbx_db_accession Q96F24
_struct_ref.pdbx_db_isoform ?
_struct_ref.entity_id 1
_struct_ref.pdbx_seq_one_letter_code
;MEGPLNLAHQQSRRADRLLAAGKYEEAISCHKKAAAYLSEAMKLTQSEQAHLSLELQRDSHMKQLLLIQERWKRAQREER
LKA
;
_struct_ref.pdbx_align_begin 4
#
_struct_ref_seq.align_id 1
_struct_ref_seq.ref_id 1
_struct_ref_seq.pdbx_PDB_id_code 4ZEY
_struct_ref_seq.pdbx_strand_id A
_struct_ref_seq.seq_align_beg 2
_struct_ref_seq.pdbx_seq_align_beg_ins_code ?
_struct_ref_seq.seq_align_end 84
_struct_ref_seq.pdbx_seq_align_end_ins_code ?
_struct_ref_seq.pdbx_db_accession Q96F24
_struct_ref_seq.db_align_beg 4
_struct_ref_seq.pdbx_db_align_beg_ins_code ?
_struct_ref_seq.db_align_end 86
_struct_ref_seq.pdbx_db_align_end_ins_code ?
_struct_ref_seq.pdbx_auth_seq_align_beg 4
_struct_ref_seq.pdbx_auth_seq_align_end 86
#
_struct_ref_seq_dif.align_id 1
_struct_ref_seq_dif.pdbx_pdb_id_code 4ZEY
_struct_ref_seq_dif.mon_id GLY
_struct_ref_seq_dif.pdbx_pdb_strand_id A
_struct_ref_seq_dif.seq_num 1
_struct_ref_seq_dif.pdbx_pdb_ins_code ?
_struct_ref_seq_dif.pdbx_seq_db_name UNP
_struct_ref_seq_dif.pdbx_seq_db_accession_code Q96F24
_struct_ref_seq_dif.db_mon_id ?
_struct_ref_seq_dif.pdbx_seq_db_seq_num ?
_struct_ref_seq_dif.details 'LEADER SEQUENCE'
_struct_ref_seq_dif.pdbx_auth_seq_num 0
_struct_ref_seq_dif.pdbx_ordinal 1
#
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
GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129
GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067
HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162
HOH non-polymer . WATER ? 'H2 O' 18.015
ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173
LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173
LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195
MSE 'L-peptide linking' n SELENOMETHIONINE ? 'C5 H11 N O2 Se' 196.106
PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130
SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093
SO4 non-polymer . 'SULFATE ION' ? 'O4 S -2' 96.063
THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119
TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225
TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189
#
_exptl.absorpt_coefficient_mu ?
_exptl.absorpt_correction_T_max ?
_exptl.absorpt_correction_T_min ?
_exptl.absorpt_correction_type ?
_exptl.absorpt_process_details ?
_exptl.entry_id 4ZEY
_exptl.crystals_number 1
_exptl.details ?
_exptl.method 'X-RAY DIFFRACTION'
_exptl.method_details ?
#
_exptl_crystal.colour ?
_exptl_crystal.density_diffrn ?
_exptl_crystal.density_Matthews 2.08
_exptl_crystal.density_method ?
_exptl_crystal.density_percent_sol 40.83
_exptl_crystal.description ?
_exptl_crystal.F_000 ?
_exptl_crystal.id 1
_exptl_crystal.preparation ?
_exptl_crystal.size_max ?
_exptl_crystal.size_mid ?
_exptl_crystal.size_min ?
_exptl_crystal.size_rad ?
_exptl_crystal.colour_lustre ?
_exptl_crystal.colour_modifier ?
_exptl_crystal.colour_primary ?
_exptl_crystal.density_meas ?
_exptl_crystal.density_meas_esd ?
_exptl_crystal.density_meas_gt ?
_exptl_crystal.density_meas_lt ?
_exptl_crystal.density_meas_temp ?
_exptl_crystal.density_meas_temp_esd ?
_exptl_crystal.density_meas_temp_gt ?
_exptl_crystal.density_meas_temp_lt ?
_exptl_crystal.pdbx_crystal_image_url ?
_exptl_crystal.pdbx_crystal_image_format ?
_exptl_crystal.pdbx_mosaicity ?
_exptl_crystal.pdbx_mosaicity_esd ?
#
_exptl_crystal_grow.apparatus ?
_exptl_crystal_grow.atmosphere ?
_exptl_crystal_grow.crystal_id 1
_exptl_crystal_grow.details ?
_exptl_crystal_grow.method 'VAPOR DIFFUSION, SITTING DROP'
_exptl_crystal_grow.method_ref ?
_exptl_crystal_grow.pH ?
_exptl_crystal_grow.pressure ?
_exptl_crystal_grow.pressure_esd ?
_exptl_crystal_grow.seeding ?
_exptl_crystal_grow.seeding_ref ?
_exptl_crystal_grow.temp 293
_exptl_crystal_grow.temp_details ?
_exptl_crystal_grow.temp_esd ?
_exptl_crystal_grow.time ?
_exptl_crystal_grow.pdbx_details '25.0% Glycerol, 1.50M ammonium sulfate'
_exptl_crystal_grow.pdbx_pH_range ?
#
_diffrn.ambient_environment ?
_diffrn.ambient_temp 100
_diffrn.ambient_temp_details ?
_diffrn.ambient_temp_esd ?
_diffrn.crystal_id 1
_diffrn.crystal_support ?
_diffrn.crystal_treatment ?
_diffrn.details ?
_diffrn.id 1
_diffrn.ambient_pressure ?
_diffrn.ambient_pressure_esd ?
_diffrn.ambient_pressure_gt ?
_diffrn.ambient_pressure_lt ?
_diffrn.ambient_temp_gt ?
_diffrn.ambient_temp_lt ?
#
_diffrn_detector.details 'Vertical focusing mirror; double crystal Si(111) monochromator'
_diffrn_detector.detector CCD
_diffrn_detector.diffrn_id 1
_diffrn_detector.type 'MARMOSAIC 325 mm CCD'
_diffrn_detector.area_resol_mean ?
_diffrn_detector.dtime ?
_diffrn_detector.pdbx_frames_total ?
_diffrn_detector.pdbx_collection_time_total ?
_diffrn_detector.pdbx_collection_date 2014-12-05
#
_diffrn_radiation.collimation ?
_diffrn_radiation.diffrn_id 1
_diffrn_radiation.filter_edge ?
_diffrn_radiation.inhomogeneity ?
_diffrn_radiation.monochromator 'double crystal Si(111)'
_diffrn_radiation.polarisn_norm ?
_diffrn_radiation.polarisn_ratio ?
_diffrn_radiation.probe ?
_diffrn_radiation.type ?
_diffrn_radiation.xray_symbol ?
_diffrn_radiation.wavelength_id 1
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M
_diffrn_radiation.pdbx_wavelength_list ?
_diffrn_radiation.pdbx_wavelength ?
_diffrn_radiation.pdbx_diffrn_protocol MAD
_diffrn_radiation.pdbx_analyzer ?
_diffrn_radiation.pdbx_scattering_type x-ray
#
loop_
_diffrn_radiation_wavelength.id
_diffrn_radiation_wavelength.wavelength
_diffrn_radiation_wavelength.wt
1 0.95369 1.0
2 0.97968 1.0
3 0.97943 1.0
#
_diffrn_source.current ?
_diffrn_source.details ?
_diffrn_source.diffrn_id 1
_diffrn_source.power ?
_diffrn_source.size ?
_diffrn_source.source SYNCHROTRON
_diffrn_source.target ?
_diffrn_source.type 'SSRL BEAMLINE BL14-1'
_diffrn_source.voltage ?
_diffrn_source.take-off_angle ?
_diffrn_source.pdbx_wavelength_list 0.95369,0.97968,0.97943
_diffrn_source.pdbx_wavelength ?
_diffrn_source.pdbx_synchrotron_beamline BL14-1
_diffrn_source.pdbx_synchrotron_site SSRL
#
_reflns.B_iso_Wilson_estimate 17.415
_reflns.entry_id 4ZEY
_reflns.data_reduction_details ?
_reflns.data_reduction_method ?
_reflns.d_resolution_high 1.50
_reflns.d_resolution_low 27.366
_reflns.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.number_all ?
_reflns.number_obs 12873
_reflns.observed_criterion ?
_reflns.observed_criterion_F_max ?
_reflns.observed_criterion_F_min ?
_reflns.observed_criterion_I_max ?
_reflns.observed_criterion_I_min ?
_reflns.observed_criterion_sigma_F ?
_reflns.observed_criterion_sigma_I -3.000
_reflns.percent_possible_obs 92.400
_reflns.R_free_details ?
_reflns.Rmerge_F_all ?
_reflns.Rmerge_F_obs 0.984
_reflns.Friedel_coverage ?
_reflns.number_gt ?
_reflns.threshold_expression ?
_reflns.pdbx_redundancy 1.685
_reflns.pdbx_Rmerge_I_obs 0.092
_reflns.pdbx_Rmerge_I_all ?
_reflns.pdbx_Rsym_value ?
_reflns.pdbx_netI_over_av_sigmaI ?
_reflns.pdbx_netI_over_sigmaI 7.560
_reflns.pdbx_res_netI_over_av_sigmaI_2 ?
_reflns.pdbx_res_netI_over_sigmaI_2 ?
_reflns.pdbx_chi_squared ?
_reflns.pdbx_scaling_rejects ?
_reflns.pdbx_d_res_high_opt ?
_reflns.pdbx_d_res_low_opt ?
_reflns.pdbx_d_res_opt_method ?
_reflns.phase_calculation_details ?
_reflns.pdbx_Rrim_I_all 0.128
_reflns.pdbx_Rpim_I_all ?
_reflns.pdbx_d_opt ?
_reflns.pdbx_number_measured_all 39652
_reflns.pdbx_diffrn_id 1
_reflns.pdbx_ordinal 1
_reflns.pdbx_CC_half ?
_reflns.pdbx_R_split ?
#
loop_
_reflns_shell.d_res_high
_reflns_shell.d_res_low
_reflns_shell.meanI_over_sigI_all
_reflns_shell.meanI_over_sigI_obs
_reflns_shell.number_measured_all
_reflns_shell.number_measured_obs
_reflns_shell.number_possible
_reflns_shell.number_unique_all
_reflns_shell.number_unique_obs
_reflns_shell.percent_possible_all
_reflns_shell.percent_possible_obs
_reflns_shell.Rmerge_F_all
_reflns_shell.Rmerge_F_obs
_reflns_shell.Rmerge_I_all
_reflns_shell.Rmerge_I_obs
_reflns_shell.meanI_over_sigI_gt
_reflns_shell.meanI_over_uI_all
_reflns_shell.meanI_over_uI_gt
_reflns_shell.number_measured_gt
_reflns_shell.number_unique_gt
_reflns_shell.percent_possible_gt
_reflns_shell.Rmerge_F_gt
_reflns_shell.Rmerge_I_gt
_reflns_shell.pdbx_redundancy
_reflns_shell.pdbx_Rsym_value
_reflns_shell.pdbx_chi_squared
_reflns_shell.pdbx_netI_over_sigmaI_all
_reflns_shell.pdbx_netI_over_sigmaI_obs
_reflns_shell.pdbx_Rrim_I_all
_reflns_shell.pdbx_Rpim_I_all
_reflns_shell.pdbx_rejects
_reflns_shell.pdbx_ordinal
_reflns_shell.pdbx_diffrn_id
_reflns_shell.pdbx_CC_half
_reflns_shell.pdbx_R_split
1.500 1.550 ? 1.8 ? 3742 2425 ? 2234 92.100 ? ? 0.782 ? 0.392 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.538 ? ? 1 1 ? ?
1.550 1.620 ? 2.0 ? 4494 2851 ? 2661 93.300 ? ? 0.860 ? 0.320 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.439 ? ? 2 ? ? ?
1.620 1.690 ? 2.6 ? 3697 2353 ? 2188 93.000 ? ? 0.907 ? 0.252 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.346 ? ? 3 ? ? ?
1.690 1.780 ? 3.2 ? 4090 2605 ? 2432 93.400 ? ? 0.920 ? 0.215 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.297 ? ? 4 ? ? ?
1.780 1.890 ? 4.3 ? 3888 2510 ? 2319 92.400 ? ? 0.962 ? 0.153 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.211 ? ? 5 ? ? ?
1.890 2.040 ? 5.8 ? 3937 2586 ? 2363 91.400 ? ? 0.966 ? 0.122 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.171 ? ? 6 ? ? ?
2.040 2.240 ? 8.6 ? 3605 2467 ? 2193 88.900 ? ? 0.979 ? 0.086 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.121 ? ? 7 ? ? ?
2.240 2.560 ? 11.4 ? 3869 2542 ? 2305 90.700 ? ? 0.958 ? 0.102 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.143 ? ? 8 ? ? ?
2.560 3.230 ? 15.3 ? 4294 2580 ? 2491 96.600 ? ? 0.942 ? 0.111 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.155 ? ? 9 ? ? ?
3.230 ? ? 20.4 ? 4036 2555 ? 2341 91.600 ? ? 0.986 ? 0.057 ? ? ? ? ? ? ? ? ? ? ? ? ? 0.080 ? ? 10 ? ? ?
#
_refine.aniso_B[1][1] 1.4756
_refine.aniso_B[1][2] 0.0000
_refine.aniso_B[1][3] 0.5040
_refine.aniso_B[2][2] -2.3193
_refine.aniso_B[2][3] 0.0000
_refine.aniso_B[3][3] 0.8436
_refine.B_iso_max 89.890
_refine.B_iso_mean 25.7253
_refine.B_iso_min 11.970
_refine.correlation_coeff_Fo_to_Fc 0.9483
_refine.correlation_coeff_Fo_to_Fc_free 0.9332
_refine.details
;1. ATOM RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. 2. ANISOU RECORDS CONTAIN SUM OF TLS AND RESIDUAL U FACTORS. 3. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 4. THE MAD PHASES WERE USED AS RESTRAINTS DURING REFINEMENT
;
_refine.diff_density_max ?
_refine.diff_density_max_esd ?
_refine.diff_density_min ?
_refine.diff_density_min_esd ?
_refine.diff_density_rms ?
_refine.diff_density_rms_esd ?
_refine.entry_id 4ZEY
_refine.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine.ls_abs_structure_details ?
_refine.ls_abs_structure_Flack ?
_refine.ls_abs_structure_Flack_esd ?
_refine.ls_abs_structure_Rogers ?
_refine.ls_abs_structure_Rogers_esd ?
_refine.ls_d_res_high 1.5000
_refine.ls_d_res_low 27.366
_refine.ls_extinction_coef ?
_refine.ls_extinction_coef_esd ?
_refine.ls_extinction_expression ?
_refine.ls_extinction_method ?
_refine.ls_goodness_of_fit_all ?
_refine.ls_goodness_of_fit_all_esd ?
_refine.ls_goodness_of_fit_obs ?
_refine.ls_goodness_of_fit_obs_esd ?
_refine.ls_hydrogen_treatment ?
_refine.ls_matrix_type ?
_refine.ls_number_constraints ?
_refine.ls_number_parameters ?
_refine.ls_number_reflns_all ?
_refine.ls_number_reflns_obs 12871
_refine.ls_number_reflns_R_free 618
_refine.ls_number_reflns_R_work ?
_refine.ls_number_restraints ?
_refine.ls_percent_reflns_obs 97.9200
_refine.ls_percent_reflns_R_free 4.8000
_refine.ls_R_factor_all ?
_refine.ls_R_factor_obs 0.2107
_refine.ls_R_factor_R_free 0.2482
_refine.ls_R_factor_R_free_error ?
_refine.ls_R_factor_R_free_error_details ?
_refine.ls_R_factor_R_work 0.2089
_refine.ls_R_Fsqd_factor_obs ?
_refine.ls_R_I_factor_obs ?
_refine.ls_redundancy_reflns_all ?
_refine.ls_redundancy_reflns_obs ?
_refine.ls_restrained_S_all ?
_refine.ls_restrained_S_obs ?
_refine.ls_shift_over_esd_max ?
_refine.ls_shift_over_esd_mean ?
_refine.ls_structure_factor_coef ?
_refine.ls_weighting_details ?
_refine.ls_weighting_scheme ?
_refine.ls_wR_factor_all ?
_refine.ls_wR_factor_obs ?
_refine.ls_wR_factor_R_free ?
_refine.ls_wR_factor_R_work ?
_refine.occupancy_max 1.000
_refine.occupancy_min 0.500
_refine.solvent_model_details ?
_refine.solvent_model_param_bsol ?
_refine.solvent_model_param_ksol ?
_refine.ls_R_factor_gt ?
_refine.ls_goodness_of_fit_gt ?
_refine.ls_goodness_of_fit_ref ?
_refine.ls_shift_over_su_max ?
_refine.ls_shift_over_su_max_lt ?
_refine.ls_shift_over_su_mean ?
_refine.ls_shift_over_su_mean_lt ?
_refine.pdbx_ls_sigma_I ?
_refine.pdbx_ls_sigma_F 0.000
_refine.pdbx_ls_sigma_Fsqd ?
_refine.pdbx_data_cutoff_high_absF ?
_refine.pdbx_data_cutoff_high_rms_absF ?
_refine.pdbx_data_cutoff_low_absF ?
_refine.pdbx_isotropic_thermal_model ?
_refine.pdbx_ls_cross_valid_method THROUGHOUT
_refine.pdbx_method_to_determine_struct MAD
_refine.pdbx_starting_model ?
_refine.pdbx_stereochemistry_target_values ?
_refine.pdbx_R_Free_selection_details RANDOM
_refine.pdbx_stereochem_target_val_spec_case ?
_refine.pdbx_overall_ESU_R ?
_refine.pdbx_overall_ESU_R_Free ?
_refine.pdbx_solvent_vdw_probe_radii ?
_refine.pdbx_solvent_ion_probe_radii ?
_refine.pdbx_solvent_shrinkage_radii ?
_refine.pdbx_real_space_R ?
_refine.pdbx_density_correlation ?
_refine.pdbx_pd_number_of_powder_patterns ?
_refine.pdbx_pd_number_of_points ?
_refine.pdbx_pd_meas_number_of_points ?
_refine.pdbx_pd_proc_ls_prof_R_factor ?
_refine.pdbx_pd_proc_ls_prof_wR_factor ?
_refine.pdbx_pd_Marquardt_correlation_coeff ?
_refine.pdbx_pd_Fsqrd_R_factor ?
_refine.pdbx_pd_ls_matrix_band_width ?
_refine.pdbx_overall_phase_error ?
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ?
_refine.pdbx_overall_SU_R_free_Blow_DPI ?
_refine.pdbx_overall_SU_R_Blow_DPI ?
_refine.pdbx_TLS_residual_ADP_flag ?
_refine.pdbx_diffrn_id 1
_refine.overall_SU_B ?
_refine.overall_SU_ML ?
_refine.overall_SU_R_Cruickshank_DPI ?
_refine.overall_SU_R_free ?
_refine.overall_FOM_free_R_set ?
_refine.overall_FOM_work_R_set ?
_refine.pdbx_average_fsc_overall ?
_refine.pdbx_average_fsc_work ?
_refine.pdbx_average_fsc_free ?
#
_refine_analyze.entry_id 4ZEY
_refine_analyze.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_analyze.Luzzati_coordinate_error_free ?
_refine_analyze.Luzzati_coordinate_error_obs 0.201
_refine_analyze.Luzzati_d_res_low_free ?
_refine_analyze.Luzzati_d_res_low_obs ?
_refine_analyze.Luzzati_sigma_a_free ?
_refine_analyze.Luzzati_sigma_a_free_details ?
_refine_analyze.Luzzati_sigma_a_obs ?
_refine_analyze.Luzzati_sigma_a_obs_details ?
_refine_analyze.number_disordered_residues ?
_refine_analyze.occupancy_sum_hydrogen ?
_refine_analyze.occupancy_sum_non_hydrogen ?
_refine_analyze.RG_d_res_high ?
_refine_analyze.RG_d_res_low ?
_refine_analyze.RG_free ?
_refine_analyze.RG_work ?
_refine_analyze.RG_free_work_ratio ?
_refine_analyze.pdbx_Luzzati_d_res_high_obs ?
#
_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_hist.cycle_id LAST
_refine_hist.pdbx_number_atoms_protein 679
_refine_hist.pdbx_number_atoms_nucleic_acid 0
_refine_hist.pdbx_number_atoms_ligand 10
_refine_hist.number_atoms_solvent 102
_refine_hist.number_atoms_total 791
_refine_hist.d_res_high 1.5000
_refine_hist.d_res_low 27.366
#
loop_
_refine_ls_restr.pdbx_refine_id
_refine_ls_restr.criterion
_refine_ls_restr.dev_ideal
_refine_ls_restr.dev_ideal_target
_refine_ls_restr.number
_refine_ls_restr.rejects
_refine_ls_restr.type
_refine_ls_restr.weight
_refine_ls_restr.pdbx_restraint_function
'X-RAY DIFFRACTION' ? ? ? 357 ? t_dihedral_angle_d 2.000 SINUSOIDAL
'X-RAY DIFFRACTION' ? ? ? 21 ? t_trig_c_planes 2.000 HARMONIC
'X-RAY DIFFRACTION' ? ? ? 100 ? t_gen_planes 5.000 HARMONIC
'X-RAY DIFFRACTION' ? ? ? 702 ? t_it 20.000 HARMONIC
'X-RAY DIFFRACTION' ? ? ? ? ? t_nbd ? ?
'X-RAY DIFFRACTION' ? ? ? ? ? t_improper_torsion ? ?
'X-RAY DIFFRACTION' ? ? ? ? ? t_pseud_angle ? ?
'X-RAY DIFFRACTION' ? ? ? 85 ? t_chiral_improper_torsion 5.000 SEMIHARMONIC
'X-RAY DIFFRACTION' ? ? ? ? ? t_sum_occupancies ? ?
'X-RAY DIFFRACTION' ? ? ? ? ? t_utility_distance ? ?
'X-RAY DIFFRACTION' ? ? ? ? ? t_utility_angle ? ?
'X-RAY DIFFRACTION' ? ? ? ? ? t_utility_torsion ? ?
'X-RAY DIFFRACTION' ? ? ? 907 ? t_ideal_dist_contact 4.000 SEMIHARMONIC
'X-RAY DIFFRACTION' ? 0.010 ? 702 ? t_bond_d 2.000 HARMONIC
'X-RAY DIFFRACTION' ? 0.900 ? 938 ? t_angle_deg 2.000 HARMONIC
'X-RAY DIFFRACTION' ? 2.490 ? ? ? t_omega_torsion ? ?
'X-RAY DIFFRACTION' ? 2.490 ? ? ? t_other_torsion ? ?
#
_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_ls_shell.d_res_high 1.5000
_refine_ls_shell.d_res_low 1.6400
_refine_ls_shell.number_reflns_all 3063
_refine_ls_shell.number_reflns_obs ?
_refine_ls_shell.number_reflns_R_free 144
_refine_ls_shell.number_reflns_R_work 2919
_refine_ls_shell.percent_reflns_obs 97.9200
_refine_ls_shell.percent_reflns_R_free 4.7000
_refine_ls_shell.R_factor_all 0.1886
_refine_ls_shell.R_factor_obs ?
_refine_ls_shell.R_factor_R_free 0.1999
_refine_ls_shell.R_factor_R_free_error ?
_refine_ls_shell.R_factor_R_work 0.1881
_refine_ls_shell.redundancy_reflns_all ?
_refine_ls_shell.redundancy_reflns_obs ?
_refine_ls_shell.wR_factor_all ?
_refine_ls_shell.wR_factor_obs ?
_refine_ls_shell.wR_factor_R_free ?
_refine_ls_shell.wR_factor_R_work ?
_refine_ls_shell.pdbx_total_number_of_bins_used 6
_refine_ls_shell.pdbx_phase_error ?
_refine_ls_shell.pdbx_fsc_work ?
_refine_ls_shell.pdbx_fsc_free ?
#
_struct.entry_id 4ZEY
_struct.title
'Crystal structure of a nuclear receptor binding factor 2 MIT domain (NRBF2) from Homo sapiens at 1.50 A resolution'
_struct.pdbx_descriptor 'nuclear receptor binding factor 2 MIT domain'
_struct.pdbx_model_details ?
_struct.pdbx_formula_weight ?
_struct.pdbx_formula_weight_method ?
_struct.pdbx_model_type_details ?
_struct.pdbx_CASP_flag ?
#
_struct_keywords.entry_id 4ZEY
_struct_keywords.text
;Structural Genomics, Joint Center for Structural Genomics, JCSG, Partnership for Nuclear Receptor Signaling Code Biology, NHRs, PSI-BIOLOGY, TRANSCRIPTION REGULATOR
;
_struct_keywords.pdbx_keywords 'TRANSCRIPTION REGULATOR'
#
loop_
_struct_asym.id
_struct_asym.pdbx_blank_PDB_chainid_flag
_struct_asym.pdbx_modified
_struct_asym.entity_id
_struct_asym.details
A N N 1 ?
B N N 2 ?
C N N 2 ?
D N N 3 ?
#
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 AA1 GLY A 4 ? ALA A 22 ? GLY A 6 ALA A 24 1 ? 19
HELX_P HELX_P2 AA2 LYS A 24 ? LYS A 44 ? LYS A 26 LYS A 46 1 ? 21
HELX_P HELX_P3 AA3 SER A 48 ? ALA A 84 ? SER A 50 ALA A 86 1 ? 37
#
_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
covale1 covale both ? A GLY 1 C ? ? ? 1_555 A MSE 2 N ? ? A GLY 0 A MSE 4 1_555 ? ? ? ? ? ? ? 1.359 ?
covale2 covale both ? A MSE 2 C ? ? ? 1_555 A GLU 3 N ? ? A MSE 4 A GLU 5 1_555 ? ? ? ? ? ? ? 1.348 ?
covale3 covale both ? A ALA 42 C ? ? ? 1_555 A MSE 43 N ? ? A ALA 44 A MSE 45 1_555 ? ? ? ? ? ? ? 1.338 ?
covale4 covale both ? A MSE 43 C ? ? ? 1_555 A LYS 44 N ? ? A MSE 45 A LYS 46 1_555 ? ? ? ? ? ? ? 1.341 ?
covale5 covale both ? A HIS 62 C ? ? ? 1_555 A MSE 63 N ? ? A HIS 64 A MSE 65 1_555 ? ? ? ? ? ? ? 1.360 ?
covale6 covale both ? A MSE 63 C ? ? ? 1_555 A LYS 64 N ? ? A MSE 65 A LYS 66 1_555 ? ? ? ? ? ? ? 1.354 ?
#
_struct_conn_type.id covale
_struct_conn_type.criteria ?
_struct_conn_type.reference ?
#
loop_
_struct_site.id
_struct_site.pdbx_evidence_code
_struct_site.pdbx_auth_asym_id
_struct_site.pdbx_auth_comp_id
_struct_site.pdbx_auth_seq_id
_struct_site.pdbx_auth_ins_code
_struct_site.pdbx_num_residues
_struct_site.details
AC1 Software A SO4 401 ? 6 'binding site for residue SO4 A 401'
AC2 Software A SO4 402 ? 6 'binding site for residue SO4 A 402'
#
loop_
_struct_site_gen.id
_struct_site_gen.site_id
_struct_site_gen.pdbx_num_res
_struct_site_gen.label_comp_id
_struct_site_gen.label_asym_id
_struct_site_gen.label_seq_id
_struct_site_gen.pdbx_auth_ins_code
_struct_site_gen.auth_comp_id
_struct_site_gen.auth_asym_id
_struct_site_gen.auth_seq_id
_struct_site_gen.label_atom_id
_struct_site_gen.label_alt_id
_struct_site_gen.symmetry
_struct_site_gen.details
1 AC1 6 HIS A 10 ? HIS A 12 . ? 2_555 ?
2 AC1 6 HIS A 10 ? HIS A 12 . ? 1_555 ?
3 AC1 6 SER A 13 ? SER A 15 . ? 1_555 ?
4 AC1 6 SER A 13 ? SER A 15 . ? 2_555 ?
5 AC1 6 HOH D . ? HOH A 548 . ? 2_555 ?
6 AC1 6 HOH D . ? HOH A 548 . ? 1_555 ?
7 AC2 6 TRP A 73 ? TRP A 75 . ? 1_555 ?
8 AC2 6 GLN A 77 ? GLN A 79 . ? 2_554 ?
9 AC2 6 GLN A 77 ? GLN A 79 . ? 1_555 ?
10 AC2 6 HOH D . ? HOH A 504 . ? 1_555 ?
11 AC2 6 HOH D . ? HOH A 552 . ? 1_555 ?
12 AC2 6 HOH D . ? HOH A 552 . ? 2_554 ?
#
_atom_sites.entry_id 4ZEY
_atom_sites.fract_transf_matrix[1][1] 0.020627
_atom_sites.fract_transf_matrix[1][2] 0.000000
_atom_sites.fract_transf_matrix[1][3] 0.006890
_atom_sites.fract_transf_matrix[2][1] 0.000000
_atom_sites.fract_transf_matrix[2][2] 0.029369
_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] 0.020143
_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
N
O
S
SE
#
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 . GLY A 1 1 ? 4.415 25.417 3.156 1.00 35.18 ? 0 GLY A N 1
ATOM 2 C CA . GLY A 1 1 ? 5.628 25.895 3.810 1.00 33.90 ? 0 GLY A CA 1
ATOM 3 C C . GLY A 1 1 ? 6.695 24.824 3.907 1.00 33.71 ? 0 GLY A C 1
ATOM 4 O O . GLY A 1 1 ? 6.852 24.028 2.975 1.00 33.62 ? 0 GLY A O 1
HETATM 5 N N . MSE A 1 2 ? 7.404 24.778 5.065 1.00 26.46 ? 4 MSE A N 1
HETATM 6 C CA . MSE A 1 2 ? 8.488 23.827 5.435 1.00 23.32 ? 4 MSE A CA 1
HETATM 7 C C . MSE A 1 2 ? 8.267 22.411 4.953 1.00 25.90 ? 4 MSE A C 1
HETATM 8 O O . MSE A 1 2 ? 7.136 21.901 5.010 1.00 24.82 ? 4 MSE A O 1
HETATM 9 C CB . MSE A 1 2 ? 8.579 23.745 6.957 1.00 24.88 ? 4 MSE A CB 1
HETATM 10 C CG . MSE A 1 2 ? 9.481 24.754 7.566 1.00 30.11 ? 4 MSE A CG 1
HETATM 11 SE SE . MSE A 1 2 ? 9.630 24.320 9.473 0.75 35.01 ? 4 MSE A SE 1
HETATM 12 C CE . MSE A 1 2 ? 7.886 24.941 10.107 1.00 32.34 ? 4 MSE A CE 1
ATOM 13 N N . GLU A 1 3 ? 9.363 21.728 4.566 1.00 20.28 ? 5 GLU A N 1
ATOM 14 C CA . GLU A 1 3 ? 9.268 20.349 4.111 1.00 18.98 ? 5 GLU A CA 1
ATOM 15 C C . GLU A 1 3 ? 10.349 19.487 4.720 1.00 20.86 ? 5 GLU A C 1
ATOM 16 O O . GLU A 1 3 ? 11.535 19.792 4.577 1.00 20.23 ? 5 GLU A O 1
ATOM 17 C CB . GLU A 1 3 ? 9.356 20.262 2.567 1.00 20.58 ? 5 GLU A CB 1
ATOM 18 C CG . GLU A 1 3 ? 8.243 20.971 1.821 1.00 30.57 ? 5 GLU A CG 1
ATOM 19 C CD . GLU A 1 3 ? 8.465 21.095 0.322 1.00 46.03 ? 5 GLU A CD 1
ATOM 20 O OE1 . GLU A 1 3 ? 9.567 20.744 -0.161 1.00 31.60 ? 5 GLU A OE1 1
ATOM 21 O OE2 . GLU A 1 3 ? 7.537 21.570 -0.370 1.00 43.45 ? 5 GLU A OE2 1
ATOM 22 N N . GLY A 1 4 ? 9.919 18.456 5.437 1.00 17.97 ? 6 GLY A N 1
ATOM 23 C CA . GLY A 1 4 ? 10.765 17.406 5.994 1.00 16.42 ? 6 GLY A CA 1
ATOM 24 C C . GLY A 1 4 ? 10.641 16.205 5.073 1.00 19.39 ? 6 GLY A C 1
ATOM 25 O O . GLY A 1 4 ? 9.918 16.299 4.069 1.00 17.75 ? 6 GLY A O 1
ATOM 26 N N . PRO A 1 5 ? 11.320 15.055 5.336 1.00 17.76 ? 7 PRO A N 1
ATOM 27 C CA . PRO A 1 5 ? 11.282 13.947 4.361 1.00 17.31 ? 7 PRO A CA 1
ATOM 28 C C . PRO A 1 5 ? 9.910 13.272 4.204 1.00 17.42 ? 7 PRO A C 1
ATOM 29 O O . PRO A 1 5 ? 9.587 12.855 3.097 1.00 16.91 ? 7 PRO A O 1
ATOM 30 C CB . PRO A 1 5 ? 12.331 12.970 4.894 1.00 19.65 ? 7 PRO A CB 1
ATOM 31 C CG . PRO A 1 5 ? 12.438 13.279 6.350 1.00 25.11 ? 7 PRO A CG 1
ATOM 32 C CD . PRO A 1 5 ? 12.271 14.764 6.426 1.00 21.06 ? 7 PRO A CD 1
ATOM 33 N N . LEU A 1 6 ? 9.111 13.185 5.270 1.00 16.90 ? 8 LEU A N 1
ATOM 34 C CA . LEU A 1 6 ? 7.789 12.589 5.146 1.00 15.18 ? 8 LEU A CA 1
ATOM 35 C C . LEU A 1 6 ? 6.906 13.476 4.229 1.00 19.93 ? 8 LEU A C 1
ATOM 36 O O . LEU A 1 6 ? 6.242 12.937 3.334 1.00 18.18 ? 8 LEU A O 1
ATOM 37 C CB . LEU A 1 6 ? 7.180 12.398 6.547 1.00 15.05 ? 8 LEU A CB 1
ATOM 38 C CG . LEU A 1 6 ? 5.802 11.721 6.572 1.00 19.26 ? 8 LEU A CG 1
ATOM 39 C CD1 . LEU A 1 6 ? 5.818 10.429 5.776 1.00 19.63 ? 8 LEU A CD1 1
ATOM 40 C CD2 . LEU A 1 6 ? 5.361 11.502 7.999 1.00 20.99 ? 8 LEU A CD2 1
ATOM 41 N N . ASN A 1 7 ? 6.980 14.829 4.385 1.00 17.65 ? 9 ASN A N 1
ATOM 42 C CA . ASN A 1 7 ? 6.254 15.785 3.538 1.00 17.86 ? 9 ASN A CA 1
ATOM 43 C C . ASN A 1 7 ? 6.711 15.579 2.082 1.00 19.70 ? 9 ASN A C 1
ATOM 44 O O . ASN A 1 7 ? 5.877 15.501 1.174 1.00 18.07 ? 9 ASN A O 1
ATOM 45 C CB . ASN A 1 7 ? 6.486 17.231 4.009 1.00 21.44 ? 9 ASN A CB 1
ATOM 46 C CG . ASN A 1 7 ? 5.782 18.320 3.218 1.00 47.83 ? 9 ASN A CG 1
ATOM 47 O OD1 . ASN A 1 7 ? 5.960 18.477 2.006 1.00 43.53 ? 9 ASN A OD1 1
ATOM 48 N ND2 . ASN A 1 7 ? 5.032 19.163 3.906 1.00 41.61 ? 9 ASN A ND2 1
ATOM 49 N N . LEU A 1 8 ? 8.051 15.433 1.857 1.00 14.90 ? 10 LEU A N 1
ATOM 50 C CA . LEU A 1 8 ? 8.505 15.221 0.485 1.00 14.61 ? 10 LEU A CA 1
ATOM 51 C C . LEU A 1 8 ? 8.025 13.873 -0.113 1.00 15.99 ? 10 LEU A C 1
ATOM 52 O O . LEU A 1 8 ? 7.720 13.818 -1.303 1.00 16.28 ? 10 LEU A O 1
ATOM 53 C CB . LEU A 1 8 ? 10.028 15.330 0.437 1.00 15.42 ? 10 LEU A CB 1
ATOM 54 C CG . LEU A 1 8 ? 10.557 16.758 0.398 1.00 22.77 ? 10 LEU A CG 1
ATOM 55 C CD1 . LEU A 1 8 ? 12.092 16.753 0.426 1.00 23.56 ? 10 LEU A CD1 1
ATOM 56 C CD2 . LEU A 1 8 ? 10.134 17.484 -0.885 1.00 28.95 ? 10 LEU A CD2 1
ATOM 57 N N . ALA A 1 9 ? 7.920 12.804 0.709 1.00 15.20 ? 11 ALA A N 1
ATOM 58 C CA . ALA A 1 9 ? 7.459 11.494 0.247 1.00 15.83 ? 11 ALA A CA 1
ATOM 59 C C . ALA A 1 9 ? 6.000 11.597 -0.226 1.00 15.34 ? 11 ALA A C 1
ATOM 60 O O . ALA A 1 9 ? 5.677 11.168 -1.339 1.00 15.26 ? 11 ALA A O 1
ATOM 61 C CB . ALA A 1 9 ? 7.573 10.465 1.371 1.00 16.78 ? 11 ALA A CB 1
ATOM 62 N N . HIS A 1 10 ? 5.188 12.306 0.552 1.00 14.19 ? 12 HIS A N 1
ATOM 63 C CA . HIS A 1 10 ? 3.792 12.549 0.231 1.00 13.20 ? 12 HIS A CA 1
ATOM 64 C C . HIS A 1 10 ? 3.685 13.420 -1.040 1.00 17.53 ? 12 HIS A C 1
ATOM 65 O O . HIS A 1 10 ? 2.838 13.144 -1.883 1.00 18.09 ? 12 HIS A O 1
ATOM 66 C CB . HIS A 1 10 ? 3.096 13.205 1.429 1.00 13.24 ? 12 HIS A CB 1
ATOM 67 C CG . HIS A 1 10 ? 2.822 12.259 2.546 1.00 16.05 ? 12 HIS A CG 1
ATOM 68 N ND1 . HIS A 1 10 ? 2.035 11.134 2.361 1.00 18.40 ? 12 HIS A ND1 1
ATOM 69 C CD2 . HIS A 1 10 ? 3.126 12.367 3.858 1.00 18.49 ? 12 HIS A CD2 1
ATOM 70 C CE1 . HIS A 1 10 ? 1.947 10.552 3.547 1.00 17.35 ? 12 HIS A CE1 1
ATOM 71 N NE2 . HIS A 1 10 ? 2.588 11.251 4.480 1.00 18.15 ? 12 HIS A NE2 1
ATOM 72 N N . GLN A 1 11 ? 4.559 14.432 -1.204 1.00 14.16 ? 13 GLN A N 1
ATOM 73 C CA . GLN A 1 11 ? 4.571 15.265 -2.403 1.00 14.47 ? 13 GLN A CA 1
ATOM 74 C C . GLN A 1 11 ? 4.895 14.394 -3.626 1.00 15.92 ? 13 GLN A C 1
ATOM 75 O O . GLN A 1 11 ? 4.301 14.578 -4.688 1.00 16.97 ? 13 GLN A O 1
ATOM 76 C CB . GLN A 1 11 ? 5.602 16.404 -2.255 1.00 16.90 ? 13 GLN A CB 1
ATOM 77 C CG . GLN A 1 11 ? 5.620 17.390 -3.442 1.00 28.70 ? 13 GLN A CG 1
ATOM 78 C CD . GLN A 1 11 ? 6.824 18.324 -3.500 1.00 61.82 ? 13 GLN A CD 1
ATOM 79 O OE1 . GLN A 1 11 ? 7.400 18.741 -2.484 1.00 56.13 ? 13 GLN A OE1 1
ATOM 80 N NE2 . GLN A 1 11 ? 7.195 18.724 -4.709 1.00 61.61 ? 13 GLN A NE2 1
ATOM 81 N N . GLN A 1 12 ? 5.899 13.503 -3.519 1.00 13.04 ? 14 GLN A N 1
ATOM 82 C CA . GLN A 1 12 ? 6.203 12.664 -4.665 1.00 13.15 ? 14 GLN A CA 1
ATOM 83 C C . GLN A 1 12 ? 5.048 11.716 -4.986 1.00 17.09 ? 14 GLN A C 1
ATOM 84 O O . GLN A 1 12 ? 4.839 11.364 -6.150 1.00 16.34 ? 14 GLN A O 1
ATOM 85 C CB . GLN A 1 12 ? 7.485 11.861 -4.417 1.00 14.77 ? 14 GLN A CB 1
ATOM 86 C CG . GLN A 1 12 ? 8.758 12.701 -4.358 1.00 19.47 ? 14 GLN A CG 1
ATOM 87 C CD . GLN A 1 12 ? 9.040 13.309 -5.713 1.00 24.59 ? 14 GLN A CD 1
ATOM 88 O OE1 . GLN A 1 12 ? 9.086 12.622 -6.735 1.00 25.39 ? 14 GLN A OE1 1
ATOM 89 N NE2 . GLN A 1 12 ? 9.136 14.614 -5.758 1.00 30.36 ? 14 GLN A NE2 1
ATOM 90 N N . SER A 1 13 ? 4.356 11.242 -3.954 1.00 15.05 ? 15 SER A N 1
ATOM 91 C CA . SER A 1 13 ? 3.253 10.334 -4.185 1.00 13.89 ? 15 SER A CA 1
ATOM 92 C C . SER A 1 13 ? 2.112 11.031 -4.951 1.00 18.94 ? 15 SER A C 1
ATOM 93 O O . SER A 1 13 ? 1.606 10.452 -5.911 1.00 17.59 ? 15 SER A O 1
ATOM 94 C CB . SER A 1 13 ? 2.788 9.757 -2.861 1.00 15.16 ? 15 SER A CB 1
ATOM 95 O OG . SER A 1 13 ? 1.822 8.747 -3.062 1.00 17.33 ? 15 SER A OG 1
ATOM 96 N N . ARG A 1 14 ? 1.805 12.304 -4.611 1.00 18.10 ? 16 ARG A N 1
ATOM 97 C CA . ARG A 1 14 ? 0.797 13.104 -5.308 1.00 19.27 ? 16 ARG A CA 1
ATOM 98 C C . ARG A 1 14 ? 1.195 13.341 -6.763 1.00 20.67 ? 16 ARG A C 1
ATOM 99 O O . ARG A 1 14 ? 0.388 13.141 -7.661 1.00 22.13 ? 16 ARG A O 1
ATOM 100 C CB . ARG A 1 14 ? 0.575 14.469 -4.634 1.00 20.53 ? 16 ARG A CB 1
ATOM 101 C CG . ARG A 1 14 ? 0.087 14.411 -3.187 1.00 27.77 ? 16 ARG A CG 1
ATOM 102 C CD . ARG A 1 14 ? -0.354 15.774 -2.682 1.00 35.82 ? 16 ARG A CD 1
ATOM 103 N NE . ARG A 1 14 ? 0.698 16.795 -2.718 1.00 39.76 ? 16 ARG A NE 1
ATOM 104 C CZ . ARG A 1 14 ? 1.514 17.078 -1.703 1.00 53.16 ? 16 ARG A CZ 1
ATOM 105 N NH1 . ARG A 1 14 ? 1.445 16.388 -0.574 1.00 38.91 ? 16 ARG A NH1 1
ATOM 106 N NH2 . ARG A 1 14 ? 2.430 18.031 -1.826 1.00 41.36 ? 16 ARG A NH2 1
ATOM 107 N N . ARG A 1 15 ? 2.481 13.684 -6.994 1.00 16.84 ? 17 ARG A N 1
ATOM 108 C CA . ARG A 1 15 ? 3.002 13.928 -8.332 1.00 16.87 ? 17 ARG A CA 1
ATOM 109 C C . ARG A 1 15 ? 2.929 12.640 -9.196 1.00 21.15 ? 17 ARG A C 1
ATOM 110 O O . ARG A 1 15 ? 2.587 12.730 -10.368 1.00 19.13 ? 17 ARG A O 1
ATOM 111 C CB . ARG A 1 15 ? 4.454 14.443 -8.209 1.00 18.20 ? 17 ARG A CB 1
ATOM 112 C CG . ARG A 1 15 ? 5.171 14.773 -9.541 1.00 31.37 ? 17 ARG A CG 1
ATOM 113 C CD . ARG A 1 15 ? 4.603 15.962 -10.289 1.00 50.77 ? 17 ARG A CD 1
ATOM 114 N NE . ARG A 1 15 ? 5.378 16.261 -11.496 1.00 64.04 ? 17 ARG A NE 1
ATOM 115 C CZ . ARG A 1 15 ? 4.927 16.976 -12.523 1.00 82.32 ? 17 ARG A CZ 1
ATOM 116 N NH1 . ARG A 1 15 ? 3.691 17.466 -12.510 1.00 69.35 ? 17 ARG A NH1 1
ATOM 117 N NH2 . ARG A 1 15 ? 5.702 17.194 -13.577 1.00 71.96 ? 17 ARG A NH2 1
ATOM 118 N N . ALA A 1 16 ? 3.182 11.454 -8.605 1.00 17.10 ? 18 ALA A N 1
ATOM 119 C CA . ALA A 1 16 ? 3.180 10.168 -9.322 1.00 16.80 ? 18 ALA A CA 1
ATOM 120 C C . ALA A 1 16 ? 1.807 9.865 -9.937 1.00 18.79 ? 18 ALA A C 1
ATOM 121 O O . ALA A 1 16 ? 1.750 9.449 -11.097 1.00 16.38 ? 18 ALA A O 1
ATOM 122 C CB . ALA A 1 16 ? 3.593 9.027 -8.384 1.00 17.83 ? 18 ALA A CB 1
ATOM 123 N N . ASP A 1 17 ? 0.705 10.162 -9.205 1.00 15.73 ? 19 ASP A N 1
ATOM 124 C CA . ASP A 1 17 ? -0.660 9.965 -9.701 1.00 15.34 ? 19 ASP A CA 1
ATOM 125 C C . ASP A 1 17 ? -0.915 10.852 -10.922 1.00 19.96 ? 19 ASP A C 1
ATOM 126 O O . ASP A 1 17 ? -1.478 10.372 -11.902 1.00 20.47 ? 19 ASP A O 1
ATOM 127 C CB . ASP A 1 17 ? -1.707 10.244 -8.607 1.00 17.16 ? 19 ASP A CB 1
ATOM 128 C CG . ASP A 1 17 ? -1.705 9.195 -7.510 1.00 23.49 ? 19 ASP A CG 1
ATOM 129 O OD1 . ASP A 1 17 ? -1.040 8.158 -7.684 1.00 21.46 ? 19 ASP A OD1 1
ATOM 130 O OD2 . ASP A 1 17 ? -2.332 9.434 -6.454 1.00 25.09 ? 19 ASP A OD2 1
ATOM 131 N N . ARG A 1 18 ? -0.484 12.142 -10.855 1.00 17.74 ? 20 ARG A N 1
ATOM 132 C CA . ARG A 1 18 ? -0.625 13.120 -11.946 1.00 18.84 ? 20 ARG A CA 1
ATOM 133 C C . ARG A 1 18 ? 0.092 12.617 -13.190 1.00 21.08 ? 20 ARG A C 1
ATOM 134 O O . ARG A 1 18 ? -0.470 12.583 -14.288 1.00 20.08 ? 20 ARG A O 1
ATOM 135 C CB . ARG A 1 18 ? -0.050 14.491 -11.554 1.00 20.10 ? 20 ARG A CB 1
ATOM 136 C CG . ARG A 1 18 ? -0.839 15.209 -10.462 1.00 31.75 ? 20 ARG A CG 1
ATOM 137 C CD . ARG A 1 18 ? -0.434 16.665 -10.323 1.00 55.78 ? 20 ARG A CD 1
ATOM 138 N NE . ARG A 1 18 ? -1.300 17.376 -9.378 1.00 74.19 ? 20 ARG A NE 1
ATOM 139 C CZ . ARG A 1 18 ? -1.046 17.519 -8.081 1.00 89.89 ? 20 ARG A CZ 1
ATOM 140 N NH1 . ARG A 1 18 ? 0.063 17.012 -7.555 1.00 77.64 ? 20 ARG A NH1 1
ATOM 141 N NH2 . ARG A 1 18 ? -1.895 18.174 -7.300 1.00 77.10 ? 20 ARG A NH2 1
ATOM 142 N N . LEU A 1 19 ? 1.355 12.218 -13.001 1.00 18.00 ? 21 LEU A N 1
ATOM 143 C CA . LEU A 1 19 ? 2.134 11.751 -14.135 1.00 17.88 ? 21 LEU A CA 1
ATOM 144 C C . LEU A 1 19 ? 1.580 10.476 -14.746 1.00 19.79 ? 21 LEU A C 1
ATOM 145 O O . LEU A 1 19 ? 1.539 10.378 -15.978 1.00 20.06 ? 21 LEU A O 1
ATOM 146 C CB . LEU A 1 19 ? 3.584 11.539 -13.708 1.00 17.69 ? 21 LEU A CB 1
ATOM 147 C CG . LEU A 1 19 ? 4.360 12.783 -13.271 1.00 22.39 ? 21 LEU A CG 1
ATOM 148 C CD1 . LEU A 1 19 ? 5.531 12.394 -12.437 1.00 21.41 ? 21 LEU A CD1 1
ATOM 149 C CD2 . LEU A 1 19 ? 4.833 13.616 -14.502 1.00 25.08 ? 21 LEU A CD2 1
ATOM 150 N N . LEU A 1 20 ? 1.142 9.504 -13.913 1.00 16.63 ? 22 LEU A N 1
ATOM 151 C CA . LEU A 1 20 ? 0.619 8.246 -14.429 1.00 15.11 ? 22 LEU A CA 1
ATOM 152 C C . LEU A 1 20 ? -0.659 8.472 -15.230 1.00 18.16 ? 22 LEU A C 1
ATOM 153 O O . LEU A 1 20 ? -0.822 7.857 -16.281 1.00 18.83 ? 22 LEU A O 1
ATOM 154 C CB . LEU A 1 20 ? 0.375 7.262 -13.272 1.00 14.15 ? 22 LEU A CB 1
ATOM 155 C CG . LEU A 1 20 ? -0.102 5.876 -13.644 1.00 16.86 ? 22 LEU A CG 1
ATOM 156 C CD1 . LEU A 1 20 ? 0.979 5.089 -14.419 1.00 16.54 ? 22 LEU A CD1 1
ATOM 157 C CD2 . LEU A 1 20 ? -0.473 5.104 -12.388 1.00 15.28 ? 22 LEU A CD2 1
ATOM 158 N N . ALA A 1 21 ? -1.547 9.392 -14.757 1.00 18.24 ? 23 ALA A N 1
ATOM 159 C CA . ALA A 1 21 ? -2.786 9.728 -15.467 1.00 18.49 ? 23 ALA A CA 1
ATOM 160 C C . ALA A 1 21 ? -2.459 10.349 -16.852 1.00 21.15 ? 23 ALA A C 1
ATOM 161 O O . ALA A 1 21 ? -3.225 10.207 -17.783 1.00 22.40 ? 23 ALA A O 1
ATOM 162 C CB . ALA A 1 21 ? -3.626 10.698 -14.643 1.00 19.53 ? 23 ALA A CB 1
ATOM 163 N N . ALA A 1 22 ? -1.313 11.025 -16.962 1.00 17.85 ? 24 ALA A N 1
ATOM 164 C CA . ALA A 1 22 ? -0.851 11.643 -18.225 1.00 18.99 ? 24 ALA A CA 1
ATOM 165 C C . ALA A 1 22 ? -0.123 10.629 -19.153 1.00 23.39 ? 24 ALA A C 1
ATOM 166 O O . ALA A 1 22 ? 0.276 10.998 -20.268 1.00 22.27 ? 24 ALA A O 1
ATOM 167 C CB . ALA A 1 22 ? 0.080 12.794 -17.896 1.00 20.39 ? 24 ALA A CB 1
ATOM 168 N N . GLY A 1 23 ? 0.036 9.382 -18.705 1.00 19.03 ? 25 GLY A N 1
ATOM 169 C CA . GLY A 1 23 ? 0.719 8.342 -19.475 1.00 19.47 ? 25 GLY A CA 1
ATOM 170 C C . GLY A 1 23 ? 2.236 8.422 -19.363 1.00 21.57 ? 25 GLY A C 1
ATOM 171 O O . GLY A 1 23 ? 2.948 7.789 -20.148 1.00 21.47 ? 25 GLY A O 1
ATOM 172 N N . LYS A 1 24 ? 2.743 9.144 -18.333 1.00 18.70 ? 26 LYS A N 1
ATOM 173 C CA . LYS A 1 24 ? 4.179 9.316 -18.133 1.00 19.14 ? 26 LYS A CA 1
ATOM 174 C C . LYS A 1 24 ? 4.640 8.265 -17.141 1.00 19.73 ? 26 LYS A C 1
ATOM 175 O O . LYS A 1 24 ? 4.858 8.556 -15.969 1.00 18.13 ? 26 LYS A O 1
ATOM 176 C CB . LYS A 1 24 ? 4.503 10.750 -17.672 1.00 22.12 ? 26 LYS A CB 1
ATOM 177 C CG . LYS A 1 24 ? 4.158 11.800 -18.717 1.00 31.15 ? 26 LYS A CG 1
ATOM 178 C CD . LYS A 1 24 ? 4.420 13.206 -18.235 1.00 40.62 ? 26 LYS A CD 1
ATOM 179 C CE . LYS A 1 24 ? 4.341 14.197 -19.372 1.00 51.82 ? 26 LYS A CE 1
ATOM 180 N NZ . LYS A 1 24 ? 4.751 15.554 -18.939 1.00 62.33 ? 26 LYS A NZ 1
ATOM 181 N N . TYR A 1 25 ? 4.747 7.017 -17.619 1.00 17.82 ? 27 TYR A N 1
ATOM 182 C CA . TYR A 1 25 ? 5.053 5.823 -16.801 1.00 16.80 ? 27 TYR A CA 1
ATOM 183 C C . TYR A 1 25 ? 6.396 5.888 -16.097 1.00 17.51 ? 27 TYR A C 1
ATOM 184 O O . TYR A 1 25 ? 6.452 5.668 -14.874 1.00 15.99 ? 27 TYR A O 1
ATOM 185 C CB . TYR A 1 25 ? 5.030 4.554 -17.680 1.00 16.50 ? 27 TYR A CB 1
ATOM 186 C CG . TYR A 1 25 ? 3.632 4.206 -18.141 1.00 15.54 ? 27 TYR A CG 1
ATOM 187 C CD1 . TYR A 1 25 ? 2.783 3.440 -17.345 1.00 16.45 ? 27 TYR A CD1 1
ATOM 188 C CD2 . TYR A 1 25 ? 3.187 4.569 -19.415 1.00 15.90 ? 27 TYR A CD2 1
ATOM 189 C CE1 . TYR A 1 25 ? 1.497 3.109 -17.771 1.00 17.73 ? 27 TYR A CE1 1
ATOM 190 C CE2 . TYR A 1 25 ? 1.886 4.304 -19.821 1.00 16.74 ? 27 TYR A CE2 1
ATOM 191 C CZ . TYR A 1 25 ? 1.074 3.500 -19.038 1.00 17.68 ? 27 TYR A CZ 1
ATOM 192 O OH . TYR A 1 25 ? -0.206 3.231 -19.442 1.00 20.82 ? 27 TYR A OH 1
ATOM 193 N N . GLU A 1 26 ? 7.460 6.210 -16.843 1.00 17.79 ? 28 GLU A N 1
ATOM 194 C CA . GLU A 1 26 ? 8.789 6.259 -16.269 1.00 16.41 ? 28 GLU A CA 1
ATOM 195 C C . GLU A 1 26 ? 8.886 7.314 -15.161 1.00 20.85 ? 28 GLU A C 1
ATOM 196 O O . GLU A 1 26 ? 9.430 7.017 -14.091 1.00 19.66 ? 28 GLU A O 1
ATOM 197 C CB . GLU A 1 26 ? 9.838 6.503 -17.341 1.00 18.22 ? 28 GLU A CB 1
ATOM 198 C CG . GLU A 1 26 ? 11.219 6.183 -16.814 1.00 25.76 ? 28 GLU A CG 1
ATOM 199 C CD . GLU A 1 26 ? 12.311 6.409 -17.826 1.00 32.75 ? 28 GLU A CD 1
ATOM 200 O OE1 . GLU A 1 26 ? 11.992 6.615 -19.020 1.00 27.77 ? 28 GLU A OE1 1
ATOM 201 O OE2 . GLU A 1 26 ? 13.494 6.351 -17.426 1.00 30.15 ? 28 GLU A OE2 1
ATOM 202 N N . GLU A 1 27 ? 8.325 8.511 -15.406 1.00 19.03 ? 29 GLU A N 1
ATOM 203 C CA . GLU A 1 27 ? 8.323 9.624 -14.452 1.00 18.05 ? 29 GLU A CA 1
ATOM 204 C C . GLU A 1 27 ? 7.531 9.227 -13.220 1.00 19.85 ? 29 GLU A C 1
ATOM 205 O O . GLU A 1 27 ? 7.923 9.582 -12.101 1.00 19.27 ? 29 GLU A O 1
ATOM 206 C CB . GLU A 1 27 ? 7.775 10.898 -15.081 1.00 19.61 ? 29 GLU A CB 1
ATOM 207 C CG . GLU A 1 27 ? 8.804 11.540 -16.004 1.00 27.25 ? 29 GLU A CG 1
ATOM 208 C CD . GLU A 1 27 ? 8.303 12.604 -16.957 1.00 52.38 ? 29 GLU A CD 1
ATOM 209 O OE1 . GLU A 1 27 ? 7.584 13.526 -16.508 1.00 47.57 ? 29 GLU A OE1 1
ATOM 210 O OE2 . GLU A 1 27 ? 8.684 12.548 -18.147 1.00 55.19 ? 29 GLU A OE2 1
ATOM 211 N N . ALA A 1 28 ? 6.411 8.490 -13.416 1.00 17.10 ? 30 ALA A N 1
ATOM 212 C CA . ALA A 1 28 ? 5.628 8.018 -12.259 1.00 16.22 ? 30 ALA A CA 1
ATOM 213 C C . ALA A 1 28 ? 6.414 6.999 -11.429 1.00 17.66 ? 30 ALA A C 1
ATOM 214 O O . ALA A 1 28 ? 6.382 7.065 -10.203 1.00 16.58 ? 30 ALA A O 1
ATOM 215 C CB . ALA A 1 28 ? 4.297 7.431 -12.697 1.00 17.32 ? 30 ALA A CB 1
ATOM 216 N N . ILE A 1 29 ? 7.148 6.087 -12.070 1.00 16.62 ? 31 ILE A N 1
ATOM 217 C CA . ILE A 1 29 ? 7.965 5.117 -11.339 1.00 15.34 ? 31 ILE A CA 1
ATOM 218 C C . ILE A 1 29 ? 9.054 5.852 -10.530 1.00 18.69 ? 31 ILE A C 1
ATOM 219 O O . ILE A 1 29 ? 9.258 5.543 -9.349 1.00 17.90 ? 31 ILE A O 1
ATOM 220 C CB . ILE A 1 29 ? 8.568 4.101 -12.363 1.00 16.82 ? 31 ILE A CB 1
ATOM 221 C CG1 . ILE A 1 29 ? 7.521 3.040 -12.704 1.00 16.45 ? 31 ILE A CG1 1
ATOM 222 C CG2 . ILE A 1 29 ? 9.866 3.465 -11.840 1.00 20.23 ? 31 ILE A CG2 1
ATOM 223 C CD1 . ILE A 1 29 ? 7.687 2.451 -14.101 1.00 18.16 ? 31 ILE A CD1 1
ATOM 224 N N . SER A 1 30 ? 9.697 6.857 -11.147 1.00 17.07 ? 32 SER A N 1
ATOM 225 C CA . SER A 1 30 ? 10.731 7.637 -10.467 1.00 15.65 ? 32 SER A CA 1
ATOM 226 C C . SER A 1 30 ? 10.168 8.312 -9.221 1.00 18.51 ? 32 SER A C 1
ATOM 227 O O . SER A 1 30 ? 10.789 8.248 -8.172 1.00 19.01 ? 32 SER A O 1
ATOM 228 C CB . SER A 1 30 ? 11.304 8.695 -11.397 1.00 16.61 ? 32 SER A CB 1
ATOM 229 O OG . SER A 1 30 ? 12.044 8.043 -12.416 1.00 26.80 ? 32 SER A OG 1
ATOM 230 N N . CYS A 1 31 ? 8.933 8.866 -9.300 1.00 15.38 ? 33 CYS A N 1
ATOM 231 C CA . CYS A 1 31 ? 8.328 9.498 -8.127 1.00 14.12 ? 33 CYS A CA 1
ATOM 232 C C . CYS A 1 31 ? 8.103 8.475 -7.027 1.00 16.50 ? 33 CYS A C 1
ATOM 233 O O . CYS A 1 31 ? 8.226 8.834 -5.860 1.00 16.78 ? 33 CYS A O 1
ATOM 234 C CB . CYS A 1 31 ? 7.010 10.175 -8.488 1.00 16.09 ? 33 CYS A CB 1
ATOM 235 S SG . CYS A 1 31 ? 7.199 11.671 -9.467 1.00 22.80 ? 33 CYS A SG 1
ATOM 236 N N . HIS A 1 32 ? 7.651 7.247 -7.385 1.00 14.18 ? 34 HIS A N 1
ATOM 237 C CA . HIS A 1 32 ? 7.421 6.229 -6.341 1.00 14.04 ? 34 HIS A CA 1
ATOM 238 C C . HIS A 1 32 ? 8.722 5.750 -5.700 1.00 16.21 ? 34 HIS A C 1
ATOM 239 O O . HIS A 1 32 ? 8.748 5.485 -4.493 1.00 12.88 ? 34 HIS A O 1
ATOM 240 C CB . HIS A 1 32 ? 6.622 5.033 -6.857 1.00 14.04 ? 34 HIS A CB 1
ATOM 241 C CG . HIS A 1 32 ? 5.179 5.338 -7.055 1.00 16.99 ? 34 HIS A CG 1
ATOM 242 N ND1 . HIS A 1 32 ? 4.332 5.493 -5.981 1.00 17.13 ? 34 HIS A ND1 1
ATOM 243 C CD2 . HIS A 1 32 ? 4.471 5.438 -8.195 1.00 15.85 ? 34 HIS A CD2 1
ATOM 244 C CE1 . HIS A 1 32 ? 3.125 5.698 -6.487 1.00 15.64 ? 34 HIS A CE1 1
ATOM 245 N NE2 . HIS A 1 32 ? 3.162 5.662 -7.829 1.00 14.97 ? 34 HIS A NE2 1
ATOM 246 N N . LYS A 1 33 ? 9.803 5.690 -6.472 1.00 16.71 ? 35 LYS A N 1
ATOM 247 C CA . LYS A 1 33 ? 11.112 5.327 -5.968 1.00 15.51 ? 35 LYS A CA 1
ATOM 248 C C . LYS A 1 33 ? 11.654 6.477 -5.094 1.00 19.61 ? 35 LYS A C 1
ATOM 249 O O . LYS A 1 33 ? 12.303 6.198 -4.085 1.00 18.68 ? 35 LYS A O 1
ATOM 250 C CB . LYS A 1 33 ? 12.049 4.959 -7.119 1.00 16.69 ? 35 LYS A CB 1
ATOM 251 C CG . LYS A 1 33 ? 11.649 3.647 -7.764 1.00 17.42 ? 35 LYS A CG 1
ATOM 252 C CD . LYS A 1 33 ? 12.488 3.295 -9.009 1.00 21.97 ? 35 LYS A CD 1
ATOM 253 C CE . LYS A 1 33 ? 13.947 3.205 -8.700 1.00 19.73 ? 35 LYS A CE 1
ATOM 254 N NZ . LYS A 1 33 ? 14.681 2.561 -9.828 1.00 27.21 ? 35 LYS A NZ 1
ATOM 255 N N . LYS A 1 34 ? 11.374 7.762 -5.470 1.00 16.70 ? 36 LYS A N 1
ATOM 256 C CA . LYS A 1 34 ? 11.798 8.920 -4.649 1.00 16.57 ? 36 LYS A CA 1
ATOM 257 C C . LYS A 1 34 ? 10.990 8.924 -3.367 1.00 19.46 ? 36 LYS A C 1
ATOM 258 O O . LYS A 1 34 ? 11.524 9.150 -2.280 1.00 17.29 ? 36 LYS A O 1
ATOM 259 C CB . LYS A 1 34 ? 11.635 10.260 -5.391 1.00 19.38 ? 36 LYS A CB 1
ATOM 260 C CG . LYS A 1 34 ? 12.654 10.467 -6.497 1.00 21.19 ? 36 LYS A CG 1
ATOM 261 C CD . LYS A 1 34 ? 12.216 11.528 -7.485 1.00 23.67 ? 36 LYS A CD 1
ATOM 262 C CE . LYS A 1 34 ? 13.025 11.406 -8.751 1.00 30.26 ? 36 LYS A CE 1
ATOM 263 N NZ . LYS A 1 34 ? 12.777 12.560 -9.646 1.00 38.55 ? 36 LYS A NZ 1
ATOM 264 N N . ALA A 1 35 ? 9.672 8.662 -3.481 1.00 16.25 ? 37 ALA A N 1
ATOM 265 C CA . ALA A 1 35 ? 8.860 8.623 -2.259 1.00 15.27 ? 37 ALA A CA 1
ATOM 266 C C . ALA A 1 35 ? 9.378 7.553 -1.282 1.00 15.11 ? 37 ALA A C 1
ATOM 267 O O . ALA A 1 35 ? 9.443 7.813 -0.077 1.00 16.16 ? 37 ALA A O 1
ATOM 268 C CB . ALA A 1 35 ? 7.393 8.354 -2.600 1.00 15.99 ? 37 ALA A CB 1
ATOM 269 N N . ALA A 1 36 ? 9.803 6.369 -1.789 1.00 16.44 ? 38 ALA A N 1
ATOM 270 C CA . ALA A 1 36 ? 10.322 5.299 -0.916 1.00 17.07 ? 38 ALA A CA 1
ATOM 271 C C . ALA A 1 36 ? 11.627 5.721 -0.237 1.00 19.17 ? 38 ALA A C 1
ATOM 272 O O . ALA A 1 36 ? 11.811 5.429 0.954 1.00 18.34 ? 38 ALA A O 1
ATOM 273 C CB . ALA A 1 36 ? 10.571 4.046 -1.732 1.00 17.58 ? 38 ALA A CB 1
ATOM 274 N N . ALA A 1 37 ? 12.481 6.478 -0.957 1.00 16.37 ? 39 ALA A N 1
ATOM 275 C CA . ALA A 1 37 ? 13.752 6.969 -0.421 1.00 15.17 ? 39 ALA A CA 1
ATOM 276 C C . ALA A 1 37 ? 13.505 7.978 0.682 1.00 18.00 ? 39 ALA A C 1
ATOM 277 O O . ALA A 1 37 ? 14.114 7.884 1.750 1.00 19.91 ? 39 ALA A O 1
ATOM 278 C CB . ALA A 1 37 ? 14.570 7.599 -1.532 1.00 16.25 ? 39 ALA A CB 1
ATOM 279 N N . TYR A 1 38 ? 12.557 8.902 0.459 1.00 14.36 ? 40 TYR A N 1
ATOM 280 C CA . TYR A 1 38 ? 12.217 9.886 1.487 1.00 14.56 ? 40 TYR A CA 1
ATOM 281 C C . TYR A 1 38 ? 11.581 9.203 2.703 1.00 16.46 ? 40 TYR A C 1
ATOM 282 O O . TYR A 1 38 ? 11.769 9.670 3.832 1.00 16.44 ? 40 TYR A O 1
ATOM 283 C CB . TYR A 1 38 ? 11.288 10.971 0.944 1.00 17.24 ? 40 TYR A CB 1
ATOM 284 C CG . TYR A 1 38 ? 11.934 11.895 -0.061 1.00 21.27 ? 40 TYR A CG 1
ATOM 285 C CD1 . TYR A 1 38 ? 13.095 12.597 0.251 1.00 24.04 ? 40 TYR A CD1 1
ATOM 286 C CD2 . TYR A 1 38 ? 11.348 12.119 -1.304 1.00 21.81 ? 40 TYR A CD2 1
ATOM 287 C CE1 . TYR A 1 38 ? 13.702 13.437 -0.692 1.00 27.62 ? 40 TYR A CE1 1
ATOM 288 C CE2 . TYR A 1 38 ? 11.910 12.990 -2.223 1.00 24.03 ? 40 TYR A CE2 1
ATOM 289 C CZ . TYR A 1 38 ? 13.105 13.619 -1.928 1.00 33.00 ? 40 TYR A CZ 1
ATOM 290 O OH . TYR A 1 38 ? 13.614 14.481 -2.853 1.00 36.35 ? 40 TYR A OH 1
ATOM 291 N N . LEU A 1 39 ? 10.770 8.143 2.479 1.00 14.41 ? 41 LEU A N 1
ATOM 292 C CA . LEU A 1 39 ? 10.201 7.413 3.615 1.00 14.12 ? 41 LEU A CA 1
ATOM 293 C C . LEU A 1 39 ? 11.288 6.704 4.432 1.00 18.57 ? 41 LEU A C 1
ATOM 294 O O . LEU A 1 39 ? 11.195 6.657 5.665 1.00 18.00 ? 41 LEU A O 1
ATOM 295 C CB . LEU A 1 39 ? 9.116 6.420 3.190 1.00 14.64 ? 41 LEU A CB 1
ATOM 296 C CG . LEU A 1 39 ? 7.804 7.062 2.810 1.00 18.03 ? 41 LEU A CG 1
ATOM 297 C CD1 . LEU A 1 39 ? 7.015 6.199 1.871 1.00 16.62 ? 41 LEU A CD1 1
ATOM 298 C CD2 . LEU A 1 39 ? 7.013 7.463 4.061 1.00 17.65 ? 41 LEU A CD2 1
ATOM 299 N N . SER A 1 40 ? 12.308 6.163 3.770 1.00 17.25 ? 42 SER A N 1
ATOM 300 C CA . SER A 1 40 ? 13.459 5.567 4.448 1.00 17.88 ? 42 SER A CA 1
ATOM 301 C C . SER A 1 40 ? 14.140 6.596 5.370 1.00 21.35 ? 42 SER A C 1
ATOM 302 O O . SER A 1 40 ? 14.513 6.254 6.494 1.00 20.51 ? 42 SER A O 1
ATOM 303 C CB . SER A 1 40 ? 14.451 5.031 3.429 1.00 21.43 ? 42 SER A CB 1
ATOM 304 O OG . SER A 1 40 ? 13.870 3.920 2.782 1.00 22.64 ? 42 SER A OG 1
ATOM 305 N N . GLU A 1 41 ? 14.219 7.865 4.924 1.00 18.42 ? 43 GLU A N 1
ATOM 306 C CA . GLU A 1 41 ? 14.761 8.966 5.720 1.00 19.52 ? 43 GLU A CA 1
ATOM 307 C C . GLU A 1 41 ? 13.824 9.282 6.877 1.00 20.94 ? 43 GLU A C 1
ATOM 308 O O . GLU A 1 41 ? 14.260 9.328 8.030 1.00 20.77 ? 43 GLU A O 1
ATOM 309 C CB . GLU A 1 41 ? 14.973 10.215 4.857 1.00 20.73 ? 43 GLU A CB 1
ATOM 310 C CG . GLU A 1 41 ? 16.029 10.054 3.779 1.00 25.50 ? 43 GLU A CG 1
ATOM 311 C CD . GLU A 1 41 ? 16.225 11.259 2.878 1.00 35.88 ? 43 GLU A CD 1
ATOM 312 O OE1 . GLU A 1 41 ? 15.295 12.088 2.752 1.00 29.73 ? 43 GLU A OE1 1
ATOM 313 O OE2 . GLU A 1 41 ? 17.309 11.353 2.262 1.00 33.31 ? 43 GLU A OE2 1
ATOM 314 N N . ALA A 1 42 ? 12.501 9.451 6.595 1.00 17.27 ? 44 ALA A N 1
ATOM 315 C CA . ALA A 1 42 ? 11.536 9.761 7.666 1.00 16.90 ? 44 ALA A CA 1
ATOM 316 C C . ALA A 1 42 ? 11.485 8.650 8.745 1.00 17.45 ? 44 ALA A C 1
ATOM 317 O O . ALA A 1 42 ? 11.288 8.945 9.923 1.00 17.05 ? 44 ALA A O 1
ATOM 318 C CB . ALA A 1 42 ? 10.148 9.969 7.072 1.00 17.22 ? 44 ALA A CB 1
HETATM 319 N N . MSE A 1 43 ? 11.713 7.394 8.345 1.00 16.93 ? 45 MSE A N 1
HETATM 320 C CA . MSE A 1 43 ? 11.716 6.240 9.284 1.00 16.42 ? 45 MSE A CA 1
HETATM 321 C C . MSE A 1 43 ? 12.851 6.335 10.331 1.00 22.57 ? 45 MSE A C 1
HETATM 322 O O . MSE A 1 43 ? 12.725 5.802 11.441 1.00 23.05 ? 45 MSE A O 1
HETATM 323 C CB . MSE A 1 43 ? 11.874 4.943 8.474 1.00 15.81 ? 45 MSE A CB 1
HETATM 324 C CG . MSE A 1 43 ? 10.525 4.393 8.033 1.00 17.92 ? 45 MSE A CG 1
HETATM 325 SE SE . MSE A 1 43 ? 10.724 3.165 6.575 0.75 21.61 ? 45 MSE A SE 1
HETATM 326 C CE . MSE A 1 43 ? 11.141 1.621 7.551 1.00 21.26 ? 45 MSE A CE 1
ATOM 327 N N . LYS A 1 44 ? 13.936 7.052 10.002 1.00 19.88 ? 46 LYS A N 1
ATOM 328 C CA . LYS A 1 44 ? 15.036 7.250 10.941 1.00 20.80 ? 46 LYS A CA 1
ATOM 329 C C . LYS A 1 44 ? 14.656 8.261 12.044 1.00 23.47 ? 46 LYS A C 1
ATOM 330 O O . LYS A 1 44 ? 15.297 8.286 13.088 1.00 24.17 ? 46 LYS A O 1
ATOM 331 C CB . LYS A 1 44 ? 16.291 7.719 10.197 1.00 22.21 ? 46 LYS A CB 1
ATOM 332 C CG . LYS A 1 44 ? 16.799 6.678 9.217 1.00 27.28 ? 46 LYS A CG 1
ATOM 333 C CD . LYS A 1 44 ? 18.313 6.580 9.231 1.00 42.93 ? 46 LYS A CD 1
ATOM 334 C CE . LYS A 1 44 ? 18.812 5.439 8.375 1.00 56.77 ? 46 LYS A CE 1
ATOM 335 N NZ . LYS A 1 44 ? 18.702 5.740 6.922 1.00 69.41 ? 46 LYS A NZ 1
ATOM 336 N N . LEU A 1 45 ? 13.582 9.041 11.829 1.00 19.78 ? 47 LEU A N 1
ATOM 337 C CA . LEU A 1 45 ? 13.130 10.087 12.756 1.00 20.78 ? 47 LEU A CA 1
ATOM 338 C C . LEU A 1 45 ? 11.932 9.676 13.629 1.00 23.65 ? 47 LEU A C 1
ATOM 339 O O . LEU A 1 45 ? 11.514 10.459 14.497 1.00 22.34 ? 47 LEU A O 1
ATOM 340 C CB . LEU A 1 45 ? 12.743 11.335 11.958 1.00 20.93 ? 47 LEU A CB 1
ATOM 341 C CG . LEU A 1 45 ? 13.850 12.025 11.158 1.00 26.39 ? 47 LEU A CG 1
ATOM 342 C CD1 . LEU A 1 45 ? 13.281 13.182 10.392 1.00 27.67 ? 47 LEU A CD1 1
ATOM 343 C CD2 . LEU A 1 45 ? 15.030 12.438 12.039 1.00 25.87 ? 47 LEU A CD2 1
ATOM 344 N N . THR A 1 46 ? 11.372 8.469 13.418 1.00 21.00 ? 48 THR A N 1
ATOM 345 C CA . THR A 1 46 ? 10.215 8.027 14.205 1.00 21.21 ? 48 THR A CA 1
ATOM 346 C C . THR A 1 46 ? 10.623 7.814 15.674 1.00 24.81 ? 48 THR A C 1
ATOM 347 O O . THR A 1 46 ? 11.781 7.506 15.970 1.00 24.27 ? 48 THR A O 1
ATOM 348 C CB . THR A 1 46 ? 9.536 6.779 13.620 1.00 20.20 ? 48 THR A CB 1
ATOM 349 O OG1 . THR A 1 46 ? 10.451 5.685 13.603 1.00 22.45 ? 48 THR A OG1 1
ATOM 350 C CG2 . THR A 1 46 ? 8.926 7.028 12.261 1.00 17.45 ? 48 THR A CG2 1
ATOM 351 N N . GLN A 1 47 ? 9.675 8.023 16.571 1.00 21.98 ? 49 GLN A N 1
ATOM 352 C CA . GLN A 1 47 ? 9.897 7.867 18.005 1.00 21.46 ? 49 GLN A CA 1
ATOM 353 C C . GLN A 1 47 ? 8.993 6.773 18.570 1.00 27.13 ? 49 GLN A C 1
ATOM 354 O O . GLN A 1 47 ? 9.076 6.436 19.762 1.00 27.61 ? 49 GLN A O 1
ATOM 355 C CB . GLN A 1 47 ? 9.636 9.206 18.719 1.00 23.16 ? 49 GLN A CB 1
ATOM 356 C CG . GLN A 1 47 ? 10.738 10.242 18.449 1.00 24.87 ? 49 GLN A CG 1
ATOM 357 C CD . GLN A 1 47 ? 10.545 11.514 19.253 1.00 43.14 ? 49 GLN A CD 1
ATOM 358 O OE1 . GLN A 1 47 ? 9.825 11.554 20.254 1.00 43.31 ? 49 GLN A OE1 1
ATOM 359 N NE2 . GLN A 1 47 ? 11.205 12.583 18.848 1.00 30.94 ? 49 GLN A NE2 1
ATOM 360 N N . SER A 1 48 ? 8.092 6.259 17.740 1.00 22.61 ? 50 SER A N 1
ATOM 361 C CA . SER A 1 48 ? 7.189 5.204 18.185 1.00 21.88 ? 50 SER A CA 1
ATOM 362 C C . SER A 1 48 ? 7.211 4.067 17.185 1.00 24.04 ? 50 SER A C 1
ATOM 363 O O . SER A 1 48 ? 7.415 4.285 15.973 1.00 21.36 ? 50 SER A O 1
ATOM 364 C CB . SER A 1 48 ? 5.777 5.742 18.390 1.00 23.47 ? 50 SER A CB 1
ATOM 365 O OG . SER A 1 48 ? 5.174 6.053 17.145 1.00 26.12 ? 50 SER A OG 1
ATOM 366 N N . GLU A 1 49 ? 6.971 2.852 17.691 1.00 22.21 ? 51 GLU A N 1
ATOM 367 C CA . GLU A 1 49 ? 6.919 1.661 16.851 1.00 22.08 ? 51 GLU A CA 1
ATOM 368 C C . GLU A 1 49 ? 5.699 1.725 15.899 1.00 22.78 ? 51 GLU A C 1
ATOM 369 O O . GLU A 1 49 ? 5.831 1.311 14.740 1.00 18.81 ? 51 GLU A O 1
ATOM 370 C CB . GLU A 1 49 ? 6.898 0.390 17.723 1.00 24.25 ? 51 GLU A CB 1
ATOM 371 C CG . GLU A 1 49 ? 7.043 -0.927 16.969 1.00 33.70 ? 51 GLU A CG 1
ATOM 372 C CD . GLU A 1 49 ? 8.246 -1.153 16.064 1.00 53.75 ? 51 GLU A CD 1
ATOM 373 O OE1 . GLU A 1 49 ? 9.241 -0.395 16.153 1.00 52.61 ? 51 GLU A OE1 1
ATOM 374 O OE2 . GLU A 1 49 ? 8.197 -2.121 15.272 1.00 40.26 ? 51 GLU A OE2 1
ATOM 375 N N . GLN A 1 50 ? 4.565 2.333 16.330 1.00 19.55 ? 52 GLN A N 1
ATOM 376 C CA . GLN A 1 50 ? 3.402 2.403 15.443 1.00 19.27 ? 52 GLN A CA 1
ATOM 377 C C . GLN A 1 50 ? 3.689 3.327 14.266 1.00 19.77 ? 52 GLN A C 1
ATOM 378 O O . GLN A 1 50 ? 3.369 2.951 13.129 1.00 17.54 ? 52 GLN A O 1
ATOM 379 C CB . GLN A 1 50 ? 2.102 2.815 16.175 1.00 20.73 ? 52 GLN A CB 1
ATOM 380 C CG . GLN A 1 50 ? 1.952 4.287 16.542 1.00 22.90 ? 52 GLN A CG 1
ATOM 381 C CD . GLN A 1 50 ? 2.495 4.649 17.905 1.00 27.81 ? 52 GLN A CD 1
ATOM 382 O OE1 . GLN A 1 50 ? 3.188 3.866 18.561 1.00 24.03 ? 52 GLN A OE1 1
ATOM 383 N NE2 . GLN A 1 50 ? 2.203 5.862 18.362 1.00 22.56 ? 52 GLN A NE2 1
ATOM 384 N N . ALA A 1 51 ? 4.398 4.478 14.508 1.00 15.96 ? 53 ALA A N 1
ATOM 385 C CA . ALA A 1 51 ? 4.715 5.390 13.389 1.00 17.74 ? 53 ALA A CA 1
ATOM 386 C C . ALA A 1 51 ? 5.709 4.715 12.444 1.00 18.28 ? 53 ALA A C 1
ATOM 387 O O . ALA A 1 51 ? 5.531 4.769 11.226 1.00 17.40 ? 53 ALA A O 1
ATOM 388 C CB . ALA A 1 51 ? 5.282 6.695 13.906 1.00 19.70 ? 53 ALA A CB 1
ATOM 389 N N . HIS A 1 52 ? 6.704 4.017 13.008 1.00 17.55 ? 54 HIS A N 1
ATOM 390 C CA . HIS A 1 52 ? 7.729 3.316 12.226 1.00 18.19 ? 54 HIS A CA 1
ATOM 391 C C . HIS A 1 52 ? 7.132 2.221 11.351 1.00 18.93 ? 54 HIS A C 1
ATOM 392 O O . HIS A 1 52 ? 7.378 2.199 10.128 1.00 17.19 ? 54 HIS A O 1
ATOM 393 C CB . HIS A 1 52 ? 8.834 2.737 13.126 1.00 19.71 ? 54 HIS A CB 1
ATOM 394 C CG . HIS A 1 52 ? 10.087 2.375 12.376 1.00 23.46 ? 54 HIS A CG 1
ATOM 395 N ND1 . HIS A 1 52 ? 11.071 3.317 12.116 1.00 25.18 ? 54 HIS A ND1 1
ATOM 396 C CD2 . HIS A 1 52 ? 10.468 1.190 11.841 1.00 24.46 ? 54 HIS A CD2 1
ATOM 397 C CE1 . HIS A 1 52 ? 12.027 2.671 11.466 1.00 24.64 ? 54 HIS A CE1 1
ATOM 398 N NE2 . HIS A 1 52 ? 11.708 1.395 11.265 1.00 25.21 ? 54 HIS A NE2 1
ATOM 399 N N . LEU A 1 53 ? 6.275 1.362 11.944 1.00 17.34 ? 55 LEU A N 1
ATOM 400 C CA . LEU A 1 53 ? 5.619 0.278 11.217 1.00 17.54 ? 55 LEU A CA 1
ATOM 401 C C . LEU A 1 53 ? 4.720 0.824 10.099 1.00 17.62 ? 55 LEU A C 1
ATOM 402 O O . LEU A 1 53 ? 4.712 0.272 9.007 1.00 15.43 ? 55 LEU A O 1
ATOM 403 C CB . LEU A 1 53 ? 4.813 -0.631 12.180 1.00 18.10 ? 55 LEU A CB 1
ATOM 404 C CG . LEU A 1 53 ? 5.632 -1.497 13.135 1.00 21.66 ? 55 LEU A CG 1
ATOM 405 C CD1 . LEU A 1 53 ? 4.726 -2.067 14.233 1.00 21.41 ? 55 LEU A CD1 1
ATOM 406 C CD2 . LEU A 1 53 ? 6.351 -2.639 12.399 1.00 23.32 ? 55 LEU A CD2 1
ATOM 407 N N . SER A 1 54 ? 3.990 1.925 10.364 1.00 15.24 ? 56 SER A N 1
ATOM 408 C CA . SER A 1 54 ? 3.126 2.542 9.369 1.00 15.32 ? 56 SER A CA 1
ATOM 409 C C . SER A 1 54 ? 3.916 3.182 8.229 1.00 16.75 ? 56 SER A C 1
ATOM 410 O O . SER A 1 54 ? 3.517 3.033 7.057 1.00 15.35 ? 56 SER A O 1
ATOM 411 C CB . SER A 1 54 ? 2.245 3.585 10.039 1.00 17.77 ? 56 SER A CB 1
ATOM 412 O OG . SER A 1 54 ? 1.370 4.154 9.086 1.00 17.00 ? 56 SER A OG 1
ATOM 413 N N . LEU A 1 55 ? 5.094 3.788 8.527 1.00 14.05 ? 57 LEU A N 1
ATOM 414 C CA . LEU A 1 55 ? 5.872 4.372 7.427 1.00 15.05 ? 57 LEU A CA 1
ATOM 415 C C . LEU A 1 55 ? 6.473 3.252 6.570 1.00 15.93 ? 57 LEU A C 1
ATOM 416 O O . LEU A 1 55 ? 6.520 3.373 5.340 1.00 15.19 ? 57 LEU A O 1
ATOM 417 C CB . LEU A 1 55 ? 6.983 5.300 7.936 1.00 14.87 ? 57 LEU A CB 1
ATOM 418 C CG . LEU A 1 55 ? 6.544 6.636 8.560 1.00 19.10 ? 57 LEU A CG 1
ATOM 419 C CD1 . LEU A 1 55 ? 7.764 7.515 8.903 1.00 18.24 ? 57 LEU A CD1 1
ATOM 420 C CD2 . LEU A 1 55 ? 5.573 7.411 7.653 1.00 21.03 ? 57 LEU A CD2 1
ATOM 421 N N . GLU A 1 56 ? 6.830 2.142 7.213 1.00 13.79 ? 58 GLU A N 1
ATOM 422 C CA . GLU A 1 56 ? 7.388 0.955 6.512 1.00 15.50 ? 58 GLU A CA 1
ATOM 423 C C . GLU A 1 56 ? 6.361 0.349 5.553 1.00 17.69 ? 58 GLU A C 1
ATOM 424 O O . GLU A 1 56 ? 6.686 0.017 4.400 1.00 17.23 ? 58 GLU A O 1
ATOM 425 C CB . GLU A 1 56 ? 7.816 -0.087 7.559 1.00 18.56 ? 58 GLU A CB 1
ATOM 426 C CG . GLU A 1 56 ? 8.392 -1.361 6.968 1.00 24.57 ? 58 GLU A CG 1
ATOM 427 C CD . GLU A 1 56 ? 8.852 -2.356 8.012 1.00 54.11 ? 58 GLU A CD 1
ATOM 428 O OE1 . GLU A 1 56 ? 7.993 -2.905 8.745 1.00 42.78 ? 58 GLU A OE1 1
ATOM 429 O OE2 . GLU A 1 56 ? 10.078 -2.592 8.089 1.00 49.94 ? 58 GLU A OE2 1
ATOM 430 N N . LEU A 1 57 ? 5.105 0.250 5.999 1.00 14.47 ? 59 LEU A N 1
ATOM 431 C CA . LEU A 1 57 ? 4.031 -0.245 5.145 1.00 14.73 ? 59 LEU A CA 1
ATOM 432 C C . LEU A 1 57 ? 3.772 0.726 3.976 1.00 15.33 ? 59 LEU A C 1
ATOM 433 O O . LEU A 1 57 ? 3.653 0.270 2.839 1.00 14.27 ? 59 LEU A O 1
ATOM 434 C CB . LEU A 1 57 ? 2.765 -0.438 6.000 1.00 14.90 ? 59 LEU A CB 1
ATOM 435 C CG . LEU A 1 57 ? 1.521 -0.914 5.266 1.00 20.77 ? 59 LEU A CG 1
ATOM 436 C CD1 . LEU A 1 57 ? 1.763 -2.201 4.458 1.00 20.15 ? 59 LEU A CD1 1
ATOM 437 C CD2 . LEU A 1 57 ? 0.416 -1.166 6.249 1.00 21.48 ? 59 LEU A CD2 1
ATOM 438 N N . GLN A 1 58 ? 3.862 2.055 4.223 1.00 14.08 ? 60 GLN A N 1
ATOM 439 C CA . GLN A 1 58 ? 3.750 3.121 3.198 1.00 14.63 ? 60 GLN A CA 1
ATOM 440 C C . GLN A 1 58 ? 4.844 2.978 2.166 1.00 17.37 ? 60 GLN A C 1
ATOM 441 O O . GLN A 1 58 ? 4.590 3.113 0.938 1.00 14.78 ? 60 GLN A O 1
ATOM 442 C CB . GLN A 1 58 ? 3.782 4.523 3.853 1.00 17.27 ? 60 GLN A CB 1
ATOM 443 C CG . GLN A 1 58 ? 3.346 5.682 2.948 1.00 19.25 ? 60 GLN A CG 1
ATOM 444 C CD . GLN A 1 58 ? 3.281 7.050 3.615 1.00 22.71 ? 60 GLN A CD 1
ATOM 445 O OE1 . GLN A 1 58 ? 3.483 8.080 2.966 1.00 25.81 ? 60 GLN A OE1 1
ATOM 446 N NE2 . GLN A 1 58 ? 3.158 7.106 4.934 1.00 20.45 ? 60 GLN A NE2 1
ATOM 447 N N . ARG A 1 59 ? 6.072 2.684 2.637 1.00 15.81 ? 61 ARG A N 1
ATOM 448 C CA . ARG A 1 59 ? 7.183 2.501 1.694 1.00 15.81 ? 61 ARG A CA 1
ATOM 449 C C . ARG A 1 59 ? 6.942 1.256 0.828 1.00 17.17 ? 61 ARG A C 1
ATOM 450 O O . ARG A 1 59 ? 7.088 1.307 -0.403 1.00 16.40 ? 61 ARG A O 1
ATOM 451 C CB . ARG A 1 59 ? 8.502 2.416 2.442 1.00 15.80 ? 61 ARG A CB 1
ATOM 452 C CG . ARG A 1 59 ? 9.710 2.214 1.509 1.00 17.58 ? 61 ARG A CG 1
ATOM 453 C CD . ARG A 1 59 ? 11.007 2.163 2.284 1.00 19.33 ? 61 ARG A CD 1
ATOM 454 N NE . ARG A 1 59 ? 11.073 0.980 3.146 1.00 18.51 ? 61 ARG A NE 1
ATOM 455 C CZ . ARG A 1 59 ? 12.053 0.716 4.006 1.00 27.70 ? 61 ARG A CZ 1
ATOM 456 N NH1 . ARG A 1 59 ? 13.085 1.545 4.125 1.00 23.55 ? 61 ARG A NH1 1
ATOM 457 N NH2 . ARG A 1 59 ? 12.002 -0.372 4.762 1.00 24.16 ? 61 ARG A NH2 1
ATOM 458 N N . ASP A 1 60 ? 6.485 0.155 1.447 1.00 15.47 ? 62 ASP A N 1
ATOM 459 C CA . ASP A 1 60 ? 6.184 -1.062 0.696 1.00 17.03 ? 62 ASP A CA 1
ATOM 460 C C . ASP A 1 60 ? 5.038 -0.835 -0.305 1.00 17.05 ? 62 ASP A C 1
ATOM 461 O O . ASP A 1 60 ? 5.060 -1.398 -1.415 1.00 16.28 ? 62 ASP A O 1
ATOM 462 C CB . ASP A 1 60 ? 5.863 -2.252 1.626 1.00 21.21 ? 62 ASP A CB 1
ATOM 463 C CG . ASP A 1 60 ? 5.960 -3.583 0.878 1.00 42.52 ? 62 ASP A CG 1
ATOM 464 O OD1 . ASP A 1 60 ? 6.825 -3.701 -0.033 1.00 44.97 ? 62 ASP A OD1 1
ATOM 465 O OD2 . ASP A 1 60 ? 5.136 -4.477 1.149 1.00 54.53 ? 62 ASP A OD2 1
ATOM 466 N N . SER A 1 61 ? 4.076 0.038 0.037 1.00 14.71 ? 63 SER A N 1
ATOM 467 C CA . SER A 1 61 ? 2.994 0.350 -0.880 1.00 13.59 ? 63 SER A CA 1
ATOM 468 C C . SER A 1 61 ? 3.556 1.004 -2.143 1.00 14.63 ? 63 SER A C 1
ATOM 469 O O . SER A 1 61 ? 3.131 0.641 -3.254 1.00 16.26 ? 63 SER A O 1
ATOM 470 C CB . SER A 1 61 ? 1.974 1.260 -0.214 1.00 14.61 ? 63 SER A CB 1
ATOM 471 O OG . SER A 1 61 ? 1.395 0.521 0.849 1.00 23.44 ? 63 SER A OG 1
ATOM 472 N N . HIS A 1 62 ? 4.613 1.854 -1.997 1.00 11.97 ? 64 HIS A N 1
ATOM 473 C CA . HIS A 1 62 ? 5.220 2.480 -3.181 1.00 12.46 ? 64 HIS A CA 1
ATOM 474 C C . HIS A 1 62 ? 5.908 1.395 -4.093 1.00 14.00 ? 64 HIS A C 1
ATOM 475 O O . HIS A 1 62 ? 5.961 1.560 -5.334 1.00 14.47 ? 64 HIS A O 1
ATOM 476 C CB . HIS A 1 62 ? 6.212 3.595 -2.776 1.00 12.46 ? 64 HIS A CB 1
ATOM 477 C CG . HIS A 1 62 ? 5.471 4.841 -2.403 1.00 14.56 ? 64 HIS A CG 1
ATOM 478 N ND1 . HIS A 1 62 ? 4.751 5.555 -3.339 1.00 16.24 ? 64 HIS A ND1 1
ATOM 479 C CD2 . HIS A 1 62 ? 5.303 5.417 -1.192 1.00 16.17 ? 64 HIS A CD2 1
ATOM 480 C CE1 . HIS A 1 62 ? 4.170 6.542 -2.676 1.00 17.08 ? 64 HIS A CE1 1
ATOM 481 N NE2 . HIS A 1 62 ? 4.453 6.483 -1.369 1.00 17.20 ? 64 HIS A NE2 1
HETATM 482 N N . MSE A 1 63 ? 6.433 0.309 -3.464 1.00 12.20 ? 65 MSE A N 1
HETATM 483 C CA . MSE A 1 63 ? 7.047 -0.822 -4.183 1.00 13.88 ? 65 MSE A CA 1
HETATM 484 C C . MSE A 1 63 ? 6.004 -1.588 -4.949 1.00 16.26 ? 65 MSE A C 1
HETATM 485 O O . MSE A 1 63 ? 6.249 -2.000 -6.105 1.00 14.27 ? 65 MSE A O 1
HETATM 486 C CB . MSE A 1 63 ? 7.825 -1.772 -3.237 1.00 15.92 ? 65 MSE A CB 1
HETATM 487 C CG . MSE A 1 63 ? 8.985 -1.121 -2.502 1.00 19.36 ? 65 MSE A CG 1
HETATM 488 SE SE . MSE A 1 63 ? 10.359 -0.218 -3.631 0.75 21.15 ? 65 MSE A SE 1
HETATM 489 C CE . MSE A 1 63 ? 9.579 1.511 -3.921 1.00 20.39 ? 65 MSE A CE 1
ATOM 490 N N . LYS A 1 64 ? 4.798 -1.757 -4.356 1.00 15.15 ? 66 LYS A N 1
ATOM 491 C CA A LYS A 1 64 ? 3.709 -2.437 -5.052 0.50 15.14 ? 66 LYS A CA 1
ATOM 492 C CA B LYS A 1 64 ? 3.709 -2.435 -5.055 0.50 14.96 ? 66 LYS A CA 1
ATOM 493 C C . LYS A 1 64 ? 3.254 -1.591 -6.247 1.00 17.17 ? 66 LYS A C 1
ATOM 494 O O . LYS A 1 64 ? 2.966 -2.141 -7.314 1.00 16.36 ? 66 LYS A O 1
ATOM 495 C CB A LYS A 1 64 ? 2.548 -2.731 -4.094 0.50 17.47 ? 66 LYS A CB 1
ATOM 496 C CB B LYS A 1 64 ? 2.537 -2.731 -4.106 0.50 16.87 ? 66 LYS A CB 1
ATOM 497 C CG A LYS A 1 64 ? 2.963 -3.721 -3.017 0.50 23.48 ? 66 LYS A CG 1
ATOM 498 C CG B LYS A 1 64 ? 2.926 -3.589 -2.899 0.50 17.40 ? 66 LYS A CG 1
ATOM 499 C CD A LYS A 1 64 ? 1.914 -3.921 -1.948 0.50 31.81 ? 66 LYS A CD 1
ATOM 500 C CD B LYS A 1 64 ? 3.383 -5.003 -3.285 0.50 21.92 ? 66 LYS A CD 1
ATOM 501 C CE A LYS A 1 64 ? 2.419 -4.903 -0.925 0.50 44.05 ? 66 LYS A CE 1
ATOM 502 C CE B LYS A 1 64 ? 3.495 -5.917 -2.088 0.50 26.98 ? 66 LYS A CE 1
ATOM 503 N NZ A LYS A 1 64 ? 1.520 -4.998 0.249 0.50 55.81 ? 66 LYS A NZ 1
ATOM 504 N NZ B LYS A 1 64 ? 4.266 -7.144 -2.405 0.50 34.33 ? 66 LYS A NZ 1
ATOM 505 N N . GLN A 1 65 ? 3.250 -0.254 -6.082 1.00 14.07 ? 67 GLN A N 1
ATOM 506 C CA . GLN A 1 65 ? 2.916 0.692 -7.143 1.00 14.74 ? 67 GLN A CA 1
ATOM 507 C C . GLN A 1 65 ? 3.925 0.561 -8.271 1.00 16.67 ? 67 GLN A C 1
ATOM 508 O O . GLN A 1 65 ? 3.550 0.503 -9.457 1.00 16.88 ? 67 GLN A O 1
ATOM 509 C CB . GLN A 1 65 ? 2.888 2.128 -6.607 1.00 16.08 ? 67 GLN A CB 1
ATOM 510 C CG . GLN A 1 65 ? 1.626 2.434 -5.780 1.00 13.84 ? 67 GLN A CG 1
ATOM 511 C CD . GLN A 1 65 ? 0.336 2.501 -6.567 1.00 17.88 ? 67 GLN A CD 1
ATOM 512 O OE1 . GLN A 1 65 ? 0.309 2.466 -7.828 1.00 16.07 ? 67 GLN A OE1 1
ATOM 513 N NE2 . GLN A 1 65 ? -0.759 2.727 -5.854 1.00 16.11 ? 67 GLN A NE2 1
ATOM 514 N N . LEU A 1 66 ? 5.217 0.472 -7.919 1.00 14.74 ? 68 LEU A N 1
ATOM 515 C CA . LEU A 1 66 ? 6.270 0.359 -8.930 1.00 16.37 ? 68 LEU A CA 1
ATOM 516 C C . LEU A 1 66 ? 6.028 -0.890 -9.782 1.00 14.69 ? 68 LEU A C 1
ATOM 517 O O . LEU A 1 66 ? 6.112 -0.827 -11.028 1.00 14.97 ? 68 LEU A O 1
ATOM 518 C CB . LEU A 1 66 ? 7.626 0.327 -8.175 1.00 17.54 ? 68 LEU A CB 1
ATOM 519 C CG . LEU A 1 66 ? 8.925 0.137 -8.951 1.00 23.78 ? 68 LEU A CG 1
ATOM 520 C CD1 . LEU A 1 66 ? 10.073 0.545 -8.101 1.00 24.14 ? 68 LEU A CD1 1
ATOM 521 C CD2 . LEU A 1 66 ? 9.166 -1.294 -9.292 1.00 26.62 ? 68 LEU A CD2 1
ATOM 522 N N . LEU A 1 67 ? 5.665 -2.015 -9.142 1.00 14.03 ? 69 LEU A N 1
ATOM 523 C CA . LEU A 1 67 ? 5.439 -3.286 -9.862 1.00 16.88 ? 69 LEU A CA 1
ATOM 524 C C . LEU A 1 67 ? 4.233 -3.183 -10.801 1.00 17.21 ? 69 LEU A C 1
ATOM 525 O O . LEU A 1 67 ? 4.325 -3.562 -11.987 1.00 15.37 ? 69 LEU A O 1
ATOM 526 C CB . LEU A 1 67 ? 5.249 -4.464 -8.871 1.00 17.79 ? 69 LEU A CB 1
ATOM 527 C CG . LEU A 1 67 ? 6.521 -4.879 -8.124 1.00 25.79 ? 69 LEU A CG 1
ATOM 528 C CD1 . LEU A 1 67 ? 6.189 -5.597 -6.822 1.00 28.00 ? 69 LEU A CD1 1
ATOM 529 C CD2 . LEU A 1 67 ? 7.391 -5.741 -8.972 1.00 29.79 ? 69 LEU A CD2 1
ATOM 530 N N . LEU A 1 68 ? 3.140 -2.564 -10.309 1.00 15.57 ? 70 LEU A N 1
ATOM 531 C CA . LEU A 1 68 ? 1.942 -2.374 -11.109 1.00 14.77 ? 70 LEU A CA 1
ATOM 532 C C . LEU A 1 68 ? 2.232 -1.493 -12.309 1.00 16.13 ? 70 LEU A C 1
ATOM 533 O O . LEU A 1 68 ? 1.895 -1.866 -13.435 1.00 16.12 ? 70 LEU A O 1
ATOM 534 C CB . LEU A 1 68 ? 0.857 -1.704 -10.271 1.00 14.43 ? 70 LEU A CB 1
ATOM 535 C CG . LEU A 1 68 ? -0.378 -1.198 -11.019 1.00 21.32 ? 70 LEU A CG 1
ATOM 536 C CD1 . LEU A 1 68 ? -1.140 -2.331 -11.722 1.00 23.03 ? 70 LEU A CD1 1
ATOM 537 C CD2 . LEU A 1 68 ? -1.274 -0.446 -10.064 1.00 23.32 ? 70 LEU A CD2 1
ATOM 538 N N . ILE A 1 69 ? 2.904 -0.356 -12.059 1.00 12.82 ? 71 ILE A N 1
ATOM 539 C CA . ILE A 1 69 ? 3.165 0.637 -13.098 1.00 13.68 ? 71 ILE A CA 1
ATOM 540 C C . ILE A 1 69 ? 4.127 0.047 -14.137 1.00 16.55 ? 71 ILE A C 1
ATOM 541 O O . ILE A 1 69 ? 3.955 0.290 -15.350 1.00 17.22 ? 71 ILE A O 1
ATOM 542 C CB . ILE A 1 69 ? 3.603 2.004 -12.536 1.00 16.71 ? 71 ILE A CB 1
ATOM 543 C CG1 . ILE A 1 69 ? 2.438 2.604 -11.695 1.00 16.18 ? 71 ILE A CG1 1
ATOM 544 C CG2 . ILE A 1 69 ? 3.976 2.981 -13.704 1.00 14.11 ? 71 ILE A CG2 1
ATOM 545 C CD1 . ILE A 1 69 ? 2.884 3.612 -10.685 1.00 21.43 ? 71 ILE A CD1 1
ATOM 546 N N . GLN A 1 70 ? 5.139 -0.730 -13.688 1.00 15.24 ? 72 GLN A N 1
ATOM 547 C CA . GLN A 1 70 ? 6.061 -1.365 -14.641 1.00 16.54 ? 72 GLN A CA 1
ATOM 548 C C . GLN A 1 70 ? 5.305 -2.293 -15.600 1.00 18.24 ? 72 GLN A C 1
ATOM 549 O O . GLN A 1 70 ? 5.497 -2.224 -16.828 1.00 17.32 ? 72 GLN A O 1
ATOM 550 C CB . GLN A 1 70 ? 7.170 -2.116 -13.897 1.00 17.85 ? 72 GLN A CB 1
ATOM 551 C CG . GLN A 1 70 ? 8.326 -1.227 -13.474 1.00 24.56 ? 72 GLN A CG 1
ATOM 552 C CD . GLN A 1 70 ? 9.309 -1.011 -14.599 1.00 25.83 ? 72 GLN A CD 1
ATOM 553 O OE1 . GLN A 1 70 ? 9.019 -1.279 -15.784 1.00 23.64 ? 72 GLN A OE1 1
ATOM 554 N NE2 . GLN A 1 70 ? 10.496 -0.505 -14.270 1.00 22.41 ? 72 GLN A NE2 1
ATOM 555 N N . GLU A 1 71 ? 4.403 -3.125 -15.058 1.00 17.03 ? 73 GLU A N 1
ATOM 556 C CA . GLU A 1 71 ? 3.579 -4.032 -15.858 1.00 18.69 ? 73 GLU A CA 1
ATOM 557 C C . GLU A 1 71 ? 2.695 -3.253 -16.845 1.00 18.63 ? 73 GLU A C 1
ATOM 558 O O . GLU A 1 71 ? 2.616 -3.624 -18.014 1.00 17.23 ? 73 GLU A O 1
ATOM 559 C CB . GLU A 1 71 ? 2.729 -4.921 -14.934 1.00 20.55 ? 73 GLU A CB 1
ATOM 560 C CG . GLU A 1 71 ? 2.074 -6.098 -15.639 1.00 38.18 ? 73 GLU A CG 1
ATOM 561 C CD . GLU A 1 71 ? 0.666 -5.870 -16.156 1.00 72.08 ? 73 GLU A CD 1
ATOM 562 O OE1 . GLU A 1 71 ? -0.177 -5.361 -15.382 1.00 74.54 ? 73 GLU A OE1 1
ATOM 563 O OE2 . GLU A 1 71 ? 0.392 -6.243 -17.320 1.00 72.75 ? 73 GLU A OE2 1
ATOM 564 N N . ARG A 1 72 ? 2.034 -2.171 -16.380 1.00 15.88 ? 74 ARG A N 1
ATOM 565 C CA . ARG A 1 72 ? 1.200 -1.350 -17.243 1.00 15.40 ? 74 ARG A CA 1
ATOM 566 C C . ARG A 1 72 ? 2.018 -0.627 -18.303 1.00 18.07 ? 74 ARG A C 1
ATOM 567 O O . ARG A 1 72 ? 1.548 -0.463 -19.435 1.00 18.86 ? 74 ARG A O 1
ATOM 568 C CB . ARG A 1 72 ? 0.410 -0.324 -16.424 1.00 15.99 ? 74 ARG A CB 1
ATOM 569 C CG . ARG A 1 72 ? -0.591 -0.999 -15.460 1.00 20.43 ? 74 ARG A CG 1
ATOM 570 C CD . ARG A 1 72 ? -1.502 -2.012 -16.138 1.00 22.03 ? 74 ARG A CD 1
ATOM 571 N NE . ARG A 1 72 ? -2.236 -1.413 -17.257 1.00 26.51 ? 74 ARG A NE 1
ATOM 572 C CZ . ARG A 1 72 ? -3.278 -1.971 -17.867 1.00 40.47 ? 74 ARG A CZ 1
ATOM 573 N NH1 . ARG A 1 72 ? -3.714 -3.169 -17.493 1.00 28.80 ? 74 ARG A NH1 1
ATOM 574 N NH2 . ARG A 1 72 ? -3.886 -1.339 -18.859 1.00 31.99 ? 74 ARG A NH2 1
ATOM 575 N N . TRP A 1 73 ? 3.255 -0.232 -17.960 1.00 14.99 ? 75 TRP A N 1
ATOM 576 C CA . TRP A 1 73 ? 4.116 0.479 -18.909 1.00 16.22 ? 75 TRP A CA 1
ATOM 577 C C . TRP A 1 73 ? 4.481 -0.437 -20.063 1.00 19.34 ? 75 TRP A C 1
ATOM 578 O O . TRP A 1 73 ? 4.460 0.001 -21.231 1.00 18.51 ? 75 TRP A O 1
ATOM 579 C CB . TRP A 1 73 ? 5.372 0.944 -18.171 1.00 15.43 ? 75 TRP A CB 1
ATOM 580 C CG . TRP A 1 73 ? 6.355 1.761 -18.955 1.00 16.53 ? 75 TRP A CG 1
ATOM 581 C CD1 . TRP A 1 73 ? 6.167 2.381 -20.160 1.00 18.64 ? 75 TRP A CD1 1
ATOM 582 C CD2 . TRP A 1 73 ? 7.688 2.076 -18.544 1.00 16.60 ? 75 TRP A CD2 1
ATOM 583 N NE1 . TRP A 1 73 ? 7.304 3.088 -20.509 1.00 18.69 ? 75 TRP A NE1 1
ATOM 584 C CE2 . TRP A 1 73 ? 8.249 2.915 -19.533 1.00 20.02 ? 75 TRP A CE2 1
ATOM 585 C CE3 . TRP A 1 73 ? 8.435 1.806 -17.379 1.00 17.17 ? 75 TRP A CE3 1
ATOM 586 C CZ2 . TRP A 1 73 ? 9.571 3.383 -19.452 1.00 20.22 ? 75 TRP A CZ2 1
ATOM 587 C CZ3 . TRP A 1 73 ? 9.740 2.259 -17.302 1.00 18.39 ? 75 TRP A CZ3 1
ATOM 588 C CH2 . TRP A 1 73 ? 10.292 3.053 -18.321 1.00 19.44 ? 75 TRP A CH2 1
ATOM 589 N N . LYS A 1 74 ? 4.852 -1.699 -19.740 1.00 16.36 ? 76 LYS A N 1
ATOM 590 C CA . LYS A 1 74 ? 5.205 -2.734 -20.748 1.00 17.79 ? 76 LYS A CA 1
ATOM 591 C C . LYS A 1 74 ? 4.024 -2.925 -21.718 1.00 19.74 ? 76 LYS A C 1
ATOM 592 O O . LYS A 1 74 ? 4.202 -2.892 -22.936 1.00 17.77 ? 76 LYS A O 1
ATOM 593 C CB . LYS A 1 74 ? 5.552 -4.059 -20.035 1.00 20.04 ? 76 LYS A CB 1
ATOM 594 C CG . LYS A 1 74 ? 5.894 -5.189 -21.017 1.00 26.21 ? 76 LYS A CG 1
ATOM 595 C CD . LYS A 1 74 ? 6.198 -6.509 -20.321 1.00 38.54 ? 76 LYS A CD 1
ATOM 596 C CE . LYS A 1 74 ? 6.605 -7.551 -21.342 1.00 52.43 ? 76 LYS A CE 1
ATOM 597 N NZ . LYS A 1 74 ? 7.067 -8.814 -20.707 1.00 65.06 ? 76 LYS A NZ 1
ATOM 598 N N . ARG A 1 75 ? 2.802 -3.057 -21.178 1.00 18.63 ? 77 ARG A N 1
ATOM 599 C CA . ARG A 1 75 ? 1.596 -3.173 -21.984 1.00 19.42 ? 77 ARG A CA 1
ATOM 600 C C . ARG A 1 75 ? 1.421 -1.937 -22.928 1.00 21.26 ? 77 ARG A C 1
ATOM 601 O O . ARG A 1 75 ? 1.149 -2.122 -24.118 1.00 20.74 ? 77 ARG A O 1
ATOM 602 C CB . ARG A 1 75 ? 0.370 -3.354 -21.063 1.00 18.68 ? 77 ARG A CB 1
ATOM 603 C CG . ARG A 1 75 ? -0.949 -3.471 -21.801 1.00 35.44 ? 77 ARG A CG 1
ATOM 604 C CD . ARG A 1 75 ? -2.115 -3.629 -20.843 1.00 44.13 ? 77 ARG A CD 1
ATOM 605 N NE . ARG A 1 75 ? -3.389 -3.724 -21.557 1.00 57.03 ? 77 ARG A NE 1
ATOM 606 C CZ . ARG A 1 75 ? -4.314 -4.649 -21.321 1.00 76.91 ? 77 ARG A CZ 1
ATOM 607 N NH1 . ARG A 1 75 ? -4.124 -5.565 -20.378 1.00 65.48 ? 77 ARG A NH1 1
ATOM 608 N NH2 . ARG A 1 75 ? -5.444 -4.659 -22.018 1.00 66.32 ? 77 ARG A NH2 1
ATOM 609 N N . ALA A 1 76 ? 1.630 -0.705 -22.411 1.00 17.73 ? 78 ALA A N 1
ATOM 610 C CA . ALA A 1 76 ? 1.473 0.541 -23.175 1.00 17.52 ? 78 ALA A CA 1
ATOM 611 C C . ALA A 1 76 ? 2.535 0.670 -24.249 1.00 20.92 ? 78 ALA A C 1
ATOM 612 O O . ALA A 1 76 ? 2.244 1.147 -25.362 1.00 20.10 ? 78 ALA A O 1
ATOM 613 C CB . ALA A 1 76 ? 1.513 1.748 -22.258 1.00 17.10 ? 78 ALA A CB 1
ATOM 614 N N . GLN A 1 77 ? 3.757 0.203 -23.936 1.00 18.83 ? 79 GLN A N 1
ATOM 615 C CA . GLN A 1 77 ? 4.856 0.190 -24.912 1.00 18.63 ? 79 GLN A CA 1
ATOM 616 C C . GLN A 1 77 ? 4.525 -0.737 -26.078 1.00 21.05 ? 79 GLN A C 1
ATOM 617 O O . GLN A 1 77 ? 4.741 -0.359 -27.226 1.00 20.16 ? 79 GLN A O 1
ATOM 618 C CB . GLN A 1 77 ? 6.166 -0.266 -24.254 1.00 18.82 ? 79 GLN A CB 1
ATOM 619 C CG . GLN A 1 77 ? 6.826 0.795 -23.380 1.00 20.08 ? 79 GLN A CG 1
ATOM 620 C CD . GLN A 1 77 ? 8.085 0.278 -22.748 1.00 23.35 ? 79 GLN A CD 1
ATOM 621 O OE1 . GLN A 1 77 ? 8.218 -0.916 -22.468 1.00 22.38 ? 79 GLN A OE1 1
ATOM 622 N NE2 . GLN A 1 77 ? 9.071 1.152 -22.589 1.00 18.45 ? 79 GLN A NE2 1
ATOM 623 N N . ARG A 1 78 ? 3.986 -1.946 -25.786 1.00 19.81 ? 80 ARG A N 1
ATOM 624 C CA . ARG A 1 78 ? 3.619 -2.910 -26.850 1.00 21.53 ? 80 ARG A CA 1
ATOM 625 C C . ARG A 1 78 ? 2.492 -2.339 -27.717 1.00 23.48 ? 80 ARG A C 1
ATOM 626 O O . ARG A 1 78 ? 2.539 -2.466 -28.957 1.00 22.18 ? 80 ARG A O 1
ATOM 627 C CB . ARG A 1 78 ? 3.160 -4.250 -26.226 1.00 22.09 ? 80 ARG A CB 1
ATOM 628 C CG . ARG A 1 78 ? 4.264 -5.026 -25.504 1.00 34.08 ? 80 ARG A CG 1
ATOM 629 C CD . ARG A 1 78 ? 3.810 -6.419 -25.094 1.00 48.06 ? 80 ARG A CD 1
ATOM 630 N NE . ARG A 1 78 ? 3.738 -7.329 -26.243 1.00 67.54 ? 80 ARG A NE 1
ATOM 631 C CZ . ARG A 1 78 ? 3.245 -8.564 -26.202 1.00 86.52 ? 80 ARG A CZ 1
ATOM 632 N NH1 . ARG A 1 78 ? 2.762 -9.058 -25.066 1.00 77.81 ? 80 ARG A NH1 1
ATOM 633 N NH2 . ARG A 1 78 ? 3.225 -9.314 -27.298 1.00 68.80 ? 80 ARG A NH2 1
ATOM 634 N N . GLU A 1 79 ? 1.498 -1.682 -27.061 1.00 21.02 ? 81 GLU A N 1
ATOM 635 C CA . GLU A 1 79 ? 0.375 -1.053 -27.746 1.00 21.83 ? 81 GLU A CA 1
ATOM 636 C C . GLU A 1 79 ? 0.855 0.076 -28.658 1.00 22.23 ? 81 GLU A C 1
ATOM 637 O O . GLU A 1 79 ? 0.390 0.187 -29.806 1.00 22.58 ? 81 GLU A O 1
ATOM 638 C CB . GLU A 1 79 ? -0.668 -0.527 -26.755 1.00 22.64 ? 81 GLU A CB 1
ATOM 639 C CG . GLU A 1 79 ? -1.973 -0.128 -27.434 1.00 37.79 ? 81 GLU A CG 1
ATOM 640 C CD . GLU A 1 79 ? -2.980 -1.217 -27.776 1.00 69.91 ? 81 GLU A CD 1
ATOM 641 O OE1 . GLU A 1 79 ? -2.572 -2.362 -28.081 1.00 59.09 ? 81 GLU A OE1 1
ATOM 642 O OE2 . GLU A 1 79 ? -4.193 -0.903 -27.773 1.00 71.40 ? 81 GLU A OE2 1
ATOM 643 N N . GLU A 1 80 ? 1.836 0.864 -28.177 1.00 18.15 ? 82 GLU A N 1
ATOM 644 C CA . GLU A 1 80 ? 2.399 1.961 -28.958 1.00 19.10 ? 82 GLU A CA 1
ATOM 645 C C . GLU A 1 80 ? 3.010 1.443 -30.258 1.00 23.50 ? 82 GLU A C 1
ATOM 646 O O . GLU A 1 80 ? 2.813 2.048 -31.320 1.00 24.63 ? 82 GLU A O 1
ATOM 647 C CB . GLU A 1 80 ? 3.458 2.713 -28.148 1.00 21.16 ? 82 GLU A CB 1
ATOM 648 C CG . GLU A 1 80 ? 3.709 4.123 -28.656 1.00 28.88 ? 82 GLU A CG 1
ATOM 649 C CD . GLU A 1 80 ? 2.588 5.110 -28.387 1.00 38.90 ? 82 GLU A CD 1
ATOM 650 O OE1 . GLU A 1 80 ? 1.687 4.797 -27.575 1.00 30.76 ? 82 GLU A OE1 1
ATOM 651 O OE2 . GLU A 1 80 ? 2.619 6.210 -28.981 1.00 30.89 ? 82 GLU A OE2 1
ATOM 652 N N . ARG A 1 81 ? 3.783 0.345 -30.163 1.00 21.24 ? 83 ARG A N 1
ATOM 653 C CA . ARG A 1 81 ? 4.416 -0.262 -31.341 1.00 22.26 ? 83 ARG A CA 1
ATOM 654 C C . ARG A 1 81 ? 3.375 -0.852 -32.274 1.00 25.30 ? 83 ARG A C 1
ATOM 655 O O . ARG A 1 81 ? 3.523 -0.768 -33.499 1.00 25.22 ? 83 ARG A O 1
ATOM 656 C CB . ARG A 1 81 ? 5.431 -1.352 -30.940 1.00 25.61 ? 83 ARG A CB 1
ATOM 657 C CG . ARG A 1 81 ? 6.706 -0.825 -30.312 1.00 27.57 ? 83 ARG A CG 1
ATOM 658 C CD . ARG A 1 81 ? 7.786 -1.899 -30.246 1.00 23.16 ? 83 ARG A CD 1
ATOM 659 N NE . ARG A 1 81 ? 7.559 -2.791 -29.109 1.00 39.38 ? 83 ARG A NE 1
ATOM 660 C CZ . ARG A 1 81 ? 7.132 -4.045 -29.193 1.00 42.68 ? 83 ARG A CZ 1
ATOM 661 N NH1 . ARG A 1 81 ? 6.909 -4.601 -30.374 1.00 33.58 ? 83 ARG A NH1 1
ATOM 662 N NH2 . ARG A 1 81 ? 6.941 -4.759 -28.095 1.00 34.38 ? 83 ARG A NH2 1
ATOM 663 N N . LEU A 1 82 ? 2.323 -1.453 -31.708 1.00 23.22 ? 84 LEU A N 1
ATOM 664 C CA . LEU A 1 82 ? 1.277 -2.089 -32.502 1.00 25.11 ? 84 LEU A CA 1
ATOM 665 C C . LEU A 1 82 ? 0.524 -1.071 -33.384 1.00 29.11 ? 84 LEU A C 1
ATOM 666 O O . LEU A 1 82 ? 0.226 -1.360 -34.541 1.00 29.77 ? 84 LEU A O 1
ATOM 667 C CB . LEU A 1 82 ? 0.303 -2.840 -31.576 1.00 24.89 ? 84 LEU A CB 1
ATOM 668 C CG . LEU A 1 82 ? -0.786 -3.705 -32.232 1.00 31.21 ? 84 LEU A CG 1
ATOM 669 C CD1 . LEU A 1 82 ? -0.190 -4.978 -32.862 1.00 31.79 ? 84 LEU A CD1 1
ATOM 670 C CD2 . LEU A 1 82 ? -1.856 -4.076 -31.227 1.00 32.26 ? 84 LEU A CD2 1
ATOM 671 N N . LYS A 1 83 ? 0.285 0.125 -32.841 1.00 24.90 ? 85 LYS A N 1
ATOM 672 C CA . LYS A 1 83 ? -0.466 1.212 -33.450 1.00 24.12 ? 85 LYS A CA 1
ATOM 673 C C . LYS A 1 83 ? 0.388 2.181 -34.293 1.00 27.73 ? 85 LYS A C 1
ATOM 674 O O . LYS A 1 83 ? -0.188 3.051 -34.940 1.00 28.22 ? 85 LYS A O 1
ATOM 675 C CB . LYS A 1 83 ? -1.191 2.000 -32.345 1.00 24.59 ? 85 LYS A CB 1
ATOM 676 C CG . LYS A 1 83 ? -2.394 1.248 -31.799 1.00 26.65 ? 85 LYS A CG 1
ATOM 677 C CD . LYS A 1 83 ? -3.059 2.032 -30.684 1.00 35.69 ? 85 LYS A CD 1
ATOM 678 C CE . LYS A 1 83 ? -4.351 1.385 -30.249 1.00 52.32 ? 85 LYS A CE 1
ATOM 679 N NZ . LYS A 1 83 ? -4.944 2.085 -29.079 1.00 59.02 ? 85 LYS A NZ 1
ATOM 680 N N . ALA A 1 84 ? 1.730 2.058 -34.279 1.00 24.52 ? 86 ALA A N 1
ATOM 681 C CA . ALA A 1 84 ? 2.588 2.958 -35.043 1.00 25.57 ? 86 ALA A CA 1
ATOM 682 C C . ALA A 1 84 ? 2.589 2.580 -36.528 1.00 26.77 ? 86 ALA A C 1
ATOM 683 O O . ALA A 1 84 ? 2.370 1.392 -36.832 1.00 31.79 ? 86 ALA A O 1
ATOM 684 C CB . ALA A 1 84 ? 4.011 2.908 -34.500 1.00 26.68 ? 86 ALA A CB 1
ATOM 685 O OXT . ALA A 1 84 ? 2.867 3.454 -37.379 1.00 37.43 ? 86 ALA A OXT 1
HETATM 686 S S . SO4 B 2 . ? 0.000 9.460 0.000 0.50 17.37 ? 401 SO4 A S 1
HETATM 687 O O1 . SO4 B 2 . ? -0.064 8.614 -1.179 0.50 16.93 ? 401 SO4 A O1 1
HETATM 688 O O2 . SO4 B 2 . ? -1.177 10.307 0.051 0.50 19.81 ? 401 SO4 A O2 1
HETATM 689 O O3 . SO4 B 2 . ? 0.064 8.614 1.179 0.50 16.93 ? 401 SO4 A O3 1
HETATM 690 O O4 . SO4 B 2 . ? 1.177 10.307 -0.051 0.50 19.81 ? 401 SO4 A O4 1
HETATM 691 S S . SO4 C 2 . ? 9.160 4.558 -23.722 0.50 34.65 ? 402 SO4 A S 1
HETATM 692 O O1 . SO4 C 2 . ? 10.114 3.442 -23.808 0.50 36.01 ? 402 SO4 A O1 1
HETATM 693 O O2 . SO4 C 2 . ? 8.709 4.917 -25.065 0.50 36.30 ? 402 SO4 A O2 1
HETATM 694 O O3 . SO4 C 2 . ? 8.016 4.193 -22.923 0.50 34.70 ? 402 SO4 A O3 1
HETATM 695 O O4 . SO4 C 2 . ? 9.831 5.700 -23.129 0.50 32.92 ? 402 SO4 A O4 1
HETATM 696 O O . HOH D 3 . ? 15.302 16.256 -3.307 1.00 27.93 ? 501 HOH A O 1
HETATM 697 O O . HOH D 3 . ? 3.657 8.477 0.390 1.00 21.65 ? 502 HOH A O 1
HETATM 698 O O . HOH D 3 . ? -5.518 8.897 -17.635 1.00 29.96 ? 503 HOH A O 1
HETATM 699 O O . HOH D 3 . ? 9.957 6.929 -20.770 1.00 26.50 ? 504 HOH A O 1
HETATM 700 O O . HOH D 3 . ? -2.326 5.857 -7.262 1.00 27.35 ? 505 HOH A O 1
HETATM 701 O O . HOH D 3 . ? -2.820 -5.047 -15.627 1.00 52.02 ? 506 HOH A O 1
HETATM 702 O O . HOH D 3 . ? 2.647 6.120 -37.085 1.00 37.77 ? 507 HOH A O 1
HETATM 703 O O . HOH D 3 . ? 15.336 8.000 -18.498 1.00 41.55 ? 508 HOH A O 1
HETATM 704 O O . HOH D 3 . ? 2.965 -5.091 2.630 1.00 50.62 ? 509 HOH A O 1
HETATM 705 O O . HOH D 3 . ? 15.204 4.334 -17.976 1.00 25.31 ? 510 HOH A O 1
HETATM 706 O O . HOH D 3 . ? 0.234 -0.262 -37.013 1.00 33.14 ? 511 HOH A O 1
HETATM 707 O O . HOH D 3 . ? 13.272 14.149 -5.529 1.00 45.03 ? 512 HOH A O 1
HETATM 708 O O . HOH D 3 . ? 12.166 12.792 15.744 1.00 29.79 ? 513 HOH A O 1
HETATM 709 O O . HOH D 3 . ? 6.490 16.008 -16.770 1.00 51.02 ? 514 HOH A O 1
HETATM 710 O O . HOH D 3 . ? 10.030 -2.362 13.270 1.00 43.70 ? 515 HOH A O 1
HETATM 711 O O . HOH D 3 . ? 15.310 3.797 7.368 1.00 25.12 ? 516 HOH A O 1
HETATM 712 O O . HOH D 3 . ? -0.647 5.517 -33.862 1.00 49.45 ? 517 HOH A O 1
HETATM 713 O O . HOH D 3 . ? -1.017 4.582 -21.675 1.00 29.58 ? 518 HOH A O 1
HETATM 714 O O . HOH D 3 . ? 5.997 -5.504 -12.952 1.00 34.19 ? 519 HOH A O 1
HETATM 715 O O . HOH D 3 . ? 2.624 -6.302 -18.906 1.00 39.80 ? 520 HOH A O 1
HETATM 716 O O . HOH D 3 . ? 7.726 -5.266 10.112 1.00 54.99 ? 521 HOH A O 1
HETATM 717 O O . HOH D 3 . ? -1.092 0.255 -19.684 1.00 26.79 ? 522 HOH A O 1
HETATM 718 O O . HOH D 3 . ? 14.349 7.337 -15.005 1.00 34.59 ? 523 HOH A O 1
HETATM 719 O O . HOH D 3 . ? 4.276 -0.465 -37.529 1.00 30.05 ? 524 HOH A O 1
HETATM 720 O O . HOH D 3 . ? 0.520 7.492 -5.175 1.00 21.36 ? 525 HOH A O 1
HETATM 721 O O . HOH D 3 . ? 5.154 -2.425 8.471 1.00 22.54 ? 526 HOH A O 1
HETATM 722 O O . HOH D 3 . ? 0.162 2.998 -25.512 1.00 26.97 ? 527 HOH A O 1
HETATM 723 O O . HOH D 3 . ? 1.747 -4.653 -7.390 1.00 23.45 ? 528 HOH A O 1
HETATM 724 O O . HOH D 3 . ? 7.276 8.947 15.473 1.00 28.15 ? 529 HOH A O 1
HETATM 725 O O . HOH D 3 . ? 0.703 6.442 -9.043 1.00 18.61 ? 530 HOH A O 1
HETATM 726 O O . HOH D 3 . ? 0.501 2.133 2.957 1.00 22.85 ? 531 HOH A O 1
HETATM 727 O O . HOH D 3 . ? 3.323 16.784 1.466 1.00 29.70 ? 532 HOH A O 1
HETATM 728 O O . HOH D 3 . ? 10.823 4.556 16.140 1.00 29.40 ? 533 HOH A O 1
HETATM 729 O O . HOH D 3 . ? 1.227 -2.290 0.919 1.00 43.22 ? 534 HOH A O 1
HETATM 730 O O . HOH D 3 . ? -6.337 4.105 -30.461 1.00 45.90 ? 535 HOH A O 1
HETATM 731 O O . HOH D 3 . ? 7.328 -4.031 -33.102 1.00 27.54 ? 536 HOH A O 1
HETATM 732 O O . HOH D 3 . ? 5.141 19.464 -15.154 1.00 66.54 ? 537 HOH A O 1
HETATM 733 O O . HOH D 3 . ? 1.693 7.173 -22.604 1.00 39.32 ? 538 HOH A O 1
HETATM 734 O O . HOH D 3 . ? 7.490 6.749 -19.632 1.00 20.17 ? 539 HOH A O 1
HETATM 735 O O . HOH D 3 . ? 12.217 9.515 -14.843 1.00 35.20 ? 540 HOH A O 1
HETATM 736 O O . HOH D 3 . ? -0.430 -4.310 -25.042 1.00 30.33 ? 541 HOH A O 1
HETATM 737 O O . HOH D 3 . ? -2.394 13.195 -7.016 1.00 24.24 ? 542 HOH A O 1
HETATM 738 O O . HOH D 3 . ? 3.160 6.499 20.988 1.00 30.99 ? 543 HOH A O 1
HETATM 739 O O . HOH D 3 . ? 13.754 5.306 14.078 1.00 36.70 ? 544 HOH A O 1
HETATM 740 O O . HOH D 3 . ? 9.743 11.793 -11.799 1.00 38.26 ? 545 HOH A O 1
HETATM 741 O O . HOH D 3 . ? 10.017 13.421 -9.355 1.00 37.94 ? 546 HOH A O 1
HETATM 742 O O . HOH D 3 . ? 17.733 6.848 13.730 1.00 50.06 ? 547 HOH A O 1
HETATM 743 O O . HOH D 3 . ? 0.060 13.014 -0.100 0.50 27.17 ? 548 HOH A O 1
HETATM 744 O O . HOH D 3 . ? 3.105 -2.649 -35.717 1.00 26.06 ? 549 HOH A O 1
HETATM 745 O O . HOH D 3 . ? 9.422 18.134 -6.537 1.00 34.27 ? 550 HOH A O 1
HETATM 746 O O . HOH D 3 . ? 3.189 17.091 -5.741 1.00 38.96 ? 551 HOH A O 1
HETATM 747 O O . HOH D 3 . ? 5.084 4.146 -23.204 1.00 38.02 ? 552 HOH A O 1
HETATM 748 O O . HOH D 3 . ? 3.944 1.402 20.009 1.00 53.82 ? 553 HOH A O 1
HETATM 749 O O . HOH D 3 . ? 6.965 6.271 21.836 1.00 45.53 ? 554 HOH A O 1
HETATM 750 O O . HOH D 3 . ? 7.513 9.213 -18.190 1.00 21.74 ? 555 HOH A O 1
HETATM 751 O O . HOH D 3 . ? -6.450 -4.201 -18.993 1.00 40.97 ? 556 HOH A O 1
HETATM 752 O O . HOH D 3 . ? 6.606 -7.121 0.835 1.00 39.93 ? 557 HOH A O 1
HETATM 753 O O . HOH D 3 . ? 5.521 17.886 -7.125 1.00 44.49 ? 558 HOH A O 1
HETATM 754 O O . HOH D 3 . ? 1.649 -11.914 -25.376 1.00 50.01 ? 559 HOH A O 1
HETATM 755 O O . HOH D 3 . ? 1.713 19.154 -4.613 1.00 50.29 ? 560 HOH A O 1
HETATM 756 O O . HOH D 3 . ? 6.688 2.697 20.767 1.00 29.34 ? 561 HOH A O 1
HETATM 757 O O . HOH D 3 . ? 1.947 8.263 -26.748 1.00 45.48 ? 562 HOH A O 1
HETATM 758 O O . HOH D 3 . ? 8.838 14.131 -13.676 1.00 45.18 ? 563 HOH A O 1
HETATM 759 O O . HOH D 3 . ? -2.567 14.500 -15.673 1.00 43.36 ? 564 HOH A O 1
HETATM 760 O O . HOH D 3 . ? 3.330 6.865 10.316 1.00 28.25 ? 565 HOH A O 1
HETATM 761 O O . HOH D 3 . ? 7.219 18.830 7.068 1.00 38.19 ? 566 HOH A O 1
HETATM 762 O O . HOH D 3 . ? -1.105 3.306 -27.847 1.00 32.38 ? 567 HOH A O 1
HETATM 763 O O . HOH D 3 . ? 5.464 6.264 -21.365 1.00 32.73 ? 568 HOH A O 1
HETATM 764 O O . HOH D 3 . ? 9.600 14.091 8.308 1.00 25.34 ? 569 HOH A O 1
HETATM 765 O O . HOH D 3 . ? 8.073 16.026 7.154 1.00 26.30 ? 570 HOH A O 1
HETATM 766 O O . HOH D 3 . ? -3.245 2.867 -35.946 1.00 50.19 ? 571 HOH A O 1
HETATM 767 O O . HOH D 3 . ? 8.837 11.048 10.278 1.00 49.34 ? 572 HOH A O 1
HETATM 768 O O . HOH D 3 . ? 2.406 18.280 -9.462 1.00 55.19 ? 573 HOH A O 1
HETATM 769 O O . HOH D 3 . ? 13.627 -0.521 -9.388 1.00 24.45 ? 574 HOH A O 1
HETATM 770 O O . HOH D 3 . ? 10.580 2.291 17.635 1.00 48.11 ? 575 HOH A O 1
HETATM 771 O O . HOH D 3 . ? 4.153 -10.370 -20.123 1.00 60.49 ? 576 HOH A O 1
HETATM 772 O O . HOH D 3 . ? -0.695 4.849 -29.987 1.00 30.04 ? 577 HOH A O 1
HETATM 773 O O . HOH D 3 . ? 14.342 11.590 -12.543 1.00 63.28 ? 578 HOH A O 1
HETATM 774 O O . HOH D 3 . ? 5.989 17.015 -21.792 1.00 61.35 ? 579 HOH A O 1
HETATM 775 O O . HOH D 3 . ? 13.874 1.899 14.012 1.00 53.25 ? 580 HOH A O 1
HETATM 776 O O . HOH D 3 . ? -1.911 -0.184 -22.425 1.00 36.31 ? 581 HOH A O 1
HETATM 777 O O . HOH D 3 . ? 5.315 9.153 -22.468 1.00 49.28 ? 582 HOH A O 1
HETATM 778 O O . HOH D 3 . ? 14.825 3.197 10.109 1.00 27.74 ? 583 HOH A O 1
HETATM 779 O O . HOH D 3 . ? 0.277 -6.887 -23.564 1.00 37.21 ? 584 HOH A O 1
HETATM 780 O O . HOH D 3 . ? 8.211 16.560 -19.474 1.00 49.20 ? 585 HOH A O 1
HETATM 781 O O . HOH D 3 . ? -3.117 15.470 -5.146 1.00 24.80 ? 586 HOH A O 1
HETATM 782 O O . HOH D 3 . ? 7.026 -5.666 -15.479 1.00 36.39 ? 587 HOH A O 1
HETATM 783 O O . HOH D 3 . ? 0.541 5.163 -3.390 1.00 39.70 ? 588 HOH A O 1
HETATM 784 O O . HOH D 3 . ? 1.252 -5.759 -10.106 1.00 42.10 ? 589 HOH A O 1
HETATM 785 O O . HOH D 3 . ? 11.652 10.136 -17.751 1.00 57.24 ? 590 HOH A O 1
HETATM 786 O O . HOH D 3 . ? 2.676 -6.873 -21.620 1.00 40.82 ? 591 HOH A O 1
HETATM 787 O O . HOH D 3 . ? 12.628 -0.490 17.974 1.00 61.86 ? 592 HOH A O 1
HETATM 788 O O . HOH D 3 . ? 0.218 5.330 -23.990 1.00 55.64 ? 593 HOH A O 1
HETATM 789 O O . HOH D 3 . ? 11.834 11.898 -13.608 1.00 42.92 ? 594 HOH A O 1
HETATM 790 O O . HOH D 3 . ? 6.311 9.343 20.346 1.00 37.85 ? 595 HOH A O 1
HETATM 791 O O . HOH D 3 . ? 9.184 12.907 12.250 1.00 50.58 ? 596 HOH A O 1
HETATM 792 O O . HOH D 3 . ? 10.566 -2.824 19.167 1.00 65.97 ? 597 HOH A O 1
HETATM 793 O O . HOH D 3 . ? 7.585 20.800 -12.607 1.00 55.21 ? 598 HOH A O 1
HETATM 794 O O . HOH D 3 . ? -1.719 2.252 -23.604 1.00 34.62 ? 599 HOH A O 1
HETATM 795 O O . HOH D 3 . ? 4.033 12.257 -22.475 1.00 46.35 ? 600 HOH A O 1
HETATM 796 O O . HOH D 3 . ? -8.172 5.316 -28.827 1.00 55.11 ? 601 HOH A O 1
HETATM 797 O O . HOH D 3 . ? 3.383 -4.131 9.472 1.00 34.79 ? 602 HOH A O 1
#
loop_
_atom_site_anisotrop.id
_atom_site_anisotrop.type_symbol
_atom_site_anisotrop.pdbx_label_atom_id
_atom_site_anisotrop.pdbx_label_alt_id
_atom_site_anisotrop.pdbx_label_comp_id
_atom_site_anisotrop.pdbx_label_asym_id
_atom_site_anisotrop.pdbx_label_seq_id
_atom_site_anisotrop.pdbx_PDB_ins_code
_atom_site_anisotrop.U[1][1]
_atom_site_anisotrop.U[2][2]
_atom_site_anisotrop.U[3][3]
_atom_site_anisotrop.U[1][2]
_atom_site_anisotrop.U[1][3]
_atom_site_anisotrop.U[2][3]
_atom_site_anisotrop.pdbx_auth_seq_id
_atom_site_anisotrop.pdbx_auth_comp_id
_atom_site_anisotrop.pdbx_auth_asym_id
_atom_site_anisotrop.pdbx_auth_atom_id
1 N N . GLY A 1 ? 0.4357 0.4685 0.4323 0.0238 0.0603 -0.0345 0 GLY A N
2 C CA . GLY A 1 ? 0.4208 0.4496 0.4175 0.0181 0.0612 -0.0351 0 GLY A CA
3 C C . GLY A 1 ? 0.4148 0.4542 0.4117 0.0114 0.0670 -0.0312 0 GLY A C
4 O O . GLY A 1 ? 0.4137 0.4557 0.4080 0.0092 0.0695 -0.0255 0 GLY A O
5 N N . MSE A 2 ? 0.3198 0.3657 0.3198 0.0087 0.0688 -0.0350 4 MSE A N
6 C CA . MSE A 2 ? 0.2761 0.3327 0.2774 0.0031 0.0734 -0.0330 4 MSE A CA
7 C C . MSE A 2 ? 0.3054 0.3726 0.3062 0.0033 0.0768 -0.0293 4 MSE A C
8 O O . MSE A 2 ? 0.2894 0.3626 0.2909 0.0080 0.0766 -0.0310 4 MSE A O
9 C CB . MSE A 2 ? 0.2914 0.3575 0.2966 0.0036 0.0739 -0.0395 4 MSE A CB
10 C CG . MSE A 2 ? 0.3596 0.4188 0.3656 0.0001 0.0723 -0.0422 4 MSE A CG
11 SE SE . MSE A 2 ? 0.4151 0.4898 0.4252 0.0003 0.0738 -0.0498 4 MSE A SE
12 C CE . MSE A 2 ? 0.3802 0.4563 0.3921 0.0092 0.0706 -0.0584 4 MSE A CE
13 N N . GLU A 3 ? 0.2332 0.3041 0.2333 -0.0019 0.0798 -0.0250 5 GLU A N
14 C CA . GLU A 3 ? 0.2138 0.2938 0.2135 -0.0017 0.0826 -0.0219 5 GLU A CA
15 C C . GLU A 3 ? 0.2337 0.3232 0.2356 -0.0052 0.0851 -0.0219 5 GLU A C
16 O O . GLU A 3 ? 0.2260 0.3141 0.2285 -0.0097 0.0860 -0.0206 5 GLU A O
17 C CB . GLU A 3 ? 0.2374 0.3114 0.2330 -0.0030 0.0831 -0.0161 5 GLU A CB
18 C CG . GLU A 3 ? 0.3682 0.4326 0.3608 0.0009 0.0800 -0.0152 5 GLU A CG
19 C CD . GLU A 3 ? 0.5682 0.6251 0.5556 -0.0015 0.0801 -0.0091 5 GLU A CD
20 O OE1 . GLU A 3 ? 0.3850 0.4443 0.3713 -0.0068 0.0830 -0.0059 5 GLU A OE1
21 O OE2 . GLU A 3 ? 0.5392 0.5883 0.5235 0.0019 0.0771 -0.0079 5 GLU A OE2
22 N N . GLY A 4 ? 0.1936 0.2928 0.1965 -0.0033 0.0859 -0.0236 6 GLY A N
23 C CA . GLY A 4 ? 0.1705 0.2785 0.1748 -0.0055 0.0873 -0.0233 6 GLY A CA
24 C C . GLY A 4 ? 0.2079 0.3187 0.2103 -0.0048 0.0886 -0.0194 6 GLY A C
25 O O . GLY A 4 ? 0.1894 0.2957 0.1895 -0.0031 0.0886 -0.0172 6 GLY A O
26 N N . PRO A 5 ? 0.1847 0.3023 0.1878 -0.0058 0.0893 -0.0186 7 PRO A N
27 C CA . PRO A 5 ? 0.1791 0.2981 0.1804 -0.0050 0.0901 -0.0153 7 PRO A CA
28 C C . PRO A 5 ? 0.1812 0.3008 0.1797 -0.0022 0.0895 -0.0146 7 PRO A C
29 O O . PRO A 5 ? 0.1761 0.2938 0.1727 -0.0012 0.0901 -0.0121 7 PRO A O
30 C CB . PRO A 5 ? 0.2060 0.3313 0.2092 -0.0060 0.0898 -0.0157 7 PRO A CB
31 C CG . PRO A 5 ? 0.2739 0.4020 0.2783 -0.0068 0.0885 -0.0188 7 PRO A CG
32 C CD . PRO A 5 ? 0.2238 0.3470 0.2292 -0.0077 0.0888 -0.0206 7 PRO A CD
33 N N . LEU A 6 ? 0.1736 0.2967 0.1719 -0.0015 0.0885 -0.0171 8 LEU A N
34 C CA . LEU A 6 ? 0.1518 0.2770 0.1478 0.0003 0.0881 -0.0167 8 LEU A CA
35 C C . LEU A 6 ? 0.2137 0.3340 0.2095 0.0028 0.0880 -0.0167 8 LEU A C
36 O O . LEU A 6 ? 0.1924 0.3121 0.1862 0.0041 0.0881 -0.0145 8 LEU A O
37 C CB . LEU A 6 ? 0.1482 0.2798 0.1437 -0.0004 0.0874 -0.0198 8 LEU A CB
38 C CG . LEU A 6 ? 0.2008 0.3370 0.1941 0.0002 0.0872 -0.0198 8 LEU A CG
39 C CD1 . LEU A 6 ? 0.2069 0.3418 0.1973 -0.0004 0.0869 -0.0158 8 LEU A CD1
40 C CD2 . LEU A 6 ? 0.2204 0.3644 0.2127 -0.0018 0.0868 -0.0227 8 LEU A CD2
41 N N . ASN A 7 ? 0.1858 0.3014 0.1833 0.0035 0.0874 -0.0189 9 ASN A N
42 C CA . ASN A 7 ? 0.1909 0.2997 0.1879 0.0062 0.0862 -0.0187 9 ASN A CA
43 C C . ASN A 7 ? 0.2170 0.3204 0.2113 0.0052 0.0870 -0.0138 9 ASN A C
44 O O . ASN A 7 ? 0.1978 0.2989 0.1900 0.0074 0.0862 -0.0121 9 ASN A O
45 C CB . ASN A 7 ? 0.2377 0.3404 0.2364 0.0066 0.0847 -0.0218 9 ASN A CB
46 C CG . ASN A 7 ? 0.5755 0.6688 0.5732 0.0098 0.0822 -0.0217 9 ASN A CG
47 O OD1 . ASN A 7 ? 0.5244 0.6106 0.5191 0.0091 0.0819 -0.0174 9 ASN A OD1
48 N ND2 . ASN A 7 ? 0.4961 0.5888 0.4960 0.0133 0.0799 -0.0268 9 ASN A ND2
49 N N . LEU A 8 ? 0.1564 0.2591 0.1507 0.0017 0.0885 -0.0118 10 LEU A N
50 C CA . LEU A 8 ? 0.1547 0.2542 0.1463 0.0003 0.0897 -0.0078 10 LEU A CA
51 C C . LEU A 8 ? 0.1712 0.2752 0.1610 0.0018 0.0903 -0.0061 10 LEU A C
52 O O . LEU A 8 ? 0.1770 0.2780 0.1637 0.0023 0.0904 -0.0035 10 LEU A O
53 C CB . LEU A 8 ? 0.1641 0.2646 0.1571 -0.0038 0.0914 -0.0070 10 LEU A CB
54 C CG . LEU A 8 ? 0.2597 0.3528 0.2526 -0.0066 0.0909 -0.0069 10 LEU A CG
55 C CD1 . LEU A 8 ? 0.2677 0.3647 0.2627 -0.0114 0.0929 -0.0067 10 LEU A CD1
56 C CD2 . LEU A 8 ? 0.3427 0.4265 0.3307 -0.0070 0.0900 -0.0033 10 LEU A CD2
57 N N . ALA A 9 ? 0.1586 0.2693 0.1496 0.0022 0.0902 -0.0076 11 ALA A N
58 C CA . ALA A 9 ? 0.1662 0.2800 0.1551 0.0032 0.0902 -0.0063 11 ALA A CA
59 C C . ALA A 9 ? 0.1610 0.2737 0.1481 0.0056 0.0891 -0.0060 11 ALA A C
60 O O . ALA A 9 ? 0.1613 0.2726 0.1458 0.0063 0.0892 -0.0039 11 ALA A O
61 C CB . ALA A 9 ? 0.1763 0.2954 0.1660 0.0025 0.0894 -0.0077 11 ALA A CB
62 N N . HIS A 10 ? 0.1455 0.2592 0.1343 0.0069 0.0880 -0.0087 12 HIS A N
63 C CA . HIS A 10 ? 0.1330 0.2473 0.1213 0.0098 0.0866 -0.0096 12 HIS A CA
64 C C . HIS A 10 ? 0.1911 0.2975 0.1774 0.0115 0.0857 -0.0073 12 HIS A C
65 O O . HIS A 10 ? 0.1989 0.3052 0.1832 0.0133 0.0848 -0.0061 12 HIS A O
66 C CB . HIS A 10 ? 0.1310 0.2495 0.1224 0.0112 0.0857 -0.0141 12 HIS A CB
67 C CG . HIS A 10 ? 0.1635 0.2909 0.1553 0.0092 0.0864 -0.0159 12 HIS A CG
68 N ND1 . HIS A 10 ? 0.1922 0.3247 0.1821 0.0083 0.0863 -0.0149 12 HIS A ND1
69 C CD2 . HIS A 10 ? 0.1926 0.3243 0.1858 0.0075 0.0867 -0.0187 12 HIS A CD2
70 C CE1 . HIS A 10 ? 0.1769 0.3159 0.1665 0.0056 0.0866 -0.0164 12 HIS A CE1
71 N NE2 . HIS A 10 ? 0.1863 0.3255 0.1777 0.0052 0.0869 -0.0187 12 HIS A NE2
72 N N . GLN A 11 ? 0.1509 0.2503 0.1370 0.0103 0.0857 -0.0064 13 GLN A N
73 C CA . GLN A 11 ? 0.1588 0.2494 0.1415 0.0106 0.0846 -0.0034 13 GLN A CA
74 C C . GLN A 11 ? 0.1783 0.2694 0.1571 0.0090 0.0861 0.0004 13 GLN A C
75 O O . GLN A 11 ? 0.1941 0.2813 0.1693 0.0104 0.0848 0.0027 13 GLN A O
76 C CB . GLN A 11 ? 0.1921 0.2753 0.1747 0.0079 0.0845 -0.0028 13 GLN A CB
77 C CG . GLN A 11 ? 0.3469 0.4189 0.3245 0.0073 0.0826 0.0010 13 GLN A CG
78 C CD . GLN A 11 ? 0.7693 0.8342 0.7455 0.0024 0.0831 0.0028 13 GLN A CD
79 O OE1 . GLN A 11 ? 0.6958 0.7613 0.6755 0.0009 0.0834 0.0001 13 GLN A OE1
80 N NE2 . GLN A 11 ? 0.7710 0.8287 0.7413 -0.0006 0.0830 0.0075 13 GLN A NE2
81 N N . GLN A 12 ? 0.1400 0.2360 0.1196 0.0063 0.0887 0.0008 14 GLN A N
82 C CA . GLN A 12 ? 0.1421 0.2394 0.1183 0.0053 0.0901 0.0032 14 GLN A CA
83 C C . GLN A 12 ? 0.1913 0.2918 0.1663 0.0079 0.0889 0.0030 14 GLN A C
84 O O . GLN A 12 ? 0.1834 0.2829 0.1546 0.0082 0.0890 0.0051 14 GLN A O
85 C CB . GLN A 12 ? 0.1601 0.2627 0.1383 0.0030 0.0924 0.0025 14 GLN A CB
86 C CG . GLN A 12 ? 0.2198 0.3210 0.1991 -0.0005 0.0940 0.0029 14 GLN A CG
87 C CD . GLN A 12 ? 0.2877 0.3844 0.2623 -0.0029 0.0949 0.0063 14 GLN A CD
88 O OE1 . GLN A 12 ? 0.2980 0.3972 0.2696 -0.0030 0.0961 0.0075 14 GLN A OE1
89 N NE2 . GLN A 12 ? 0.3637 0.4532 0.3367 -0.0050 0.0941 0.0079 14 GLN A NE2
90 N N . SER A 13 ? 0.1629 0.2681 0.1407 0.0092 0.0880 0.0004 15 SER A N
91 C CA . SER A 13 ? 0.1474 0.2563 0.1241 0.0106 0.0869 0.0001 15 SER A CA
92 C C . SER A 13 ? 0.2128 0.3191 0.1879 0.0134 0.0849 0.0007 15 SER A C
93 O O . SER A 13 ? 0.1965 0.3032 0.1687 0.0140 0.0843 0.0021 15 SER A O
94 C CB . SER A 13 ? 0.1606 0.2756 0.1400 0.0101 0.0866 -0.0025 15 SER A CB
95 O OG . SER A 13 ? 0.1873 0.3061 0.1651 0.0101 0.0856 -0.0026 15 SER A OG
96 N N . ARG A 14 ? 0.2027 0.3054 0.1795 0.0153 0.0834 -0.0005 16 ARG A N
97 C CA . ARG A 14 ? 0.2192 0.3182 0.1948 0.0188 0.0804 -0.0002 16 ARG A CA
98 C C . ARG A 14 ? 0.2413 0.3330 0.2110 0.0179 0.0801 0.0042 16 ARG A C
99 O O . ARG A 14 ? 0.2608 0.3524 0.2278 0.0198 0.0783 0.0054 16 ARG A O
100 C CB . ARG A 14 ? 0.2357 0.3305 0.2140 0.0213 0.0782 -0.0027 16 ARG A CB
101 C CG . ARG A 14 ? 0.3228 0.4258 0.3067 0.0224 0.0785 -0.0078 16 ARG A CG
102 C CD . ARG A 14 ? 0.4251 0.5242 0.4118 0.0262 0.0755 -0.0114 16 ARG A CD
103 N NE . ARG A 14 ? 0.4792 0.5673 0.4642 0.0247 0.0751 -0.0096 16 ARG A NE
104 C CZ . ARG A 14 ? 0.6480 0.7365 0.6354 0.0224 0.0766 -0.0116 16 ARG A CZ
105 N NH1 . ARG A 14 ? 0.4629 0.5617 0.4537 0.0214 0.0787 -0.0149 16 ARG A NH1
106 N NH2 . ARG A 14 ? 0.5025 0.5808 0.4881 0.0205 0.0759 -0.0099 16 ARG A NH2
107 N N . ARG A 15 ? 0.1951 0.2820 0.1627 0.0144 0.0820 0.0066 17 ARG A N
108 C CA . ARG A 15 ? 0.1995 0.2807 0.1609 0.0123 0.0824 0.0109 17 ARG A CA
109 C C . ARG A 15 ? 0.2527 0.3394 0.2114 0.0117 0.0839 0.0117 17 ARG A C
110 O O . ARG A 15 ? 0.2299 0.3136 0.1833 0.0120 0.0827 0.0144 17 ARG A O
111 C CB . ARG A 15 ? 0.2175 0.2957 0.1784 0.0077 0.0849 0.0123 17 ARG A CB
112 C CG . ARG A 15 ? 0.3881 0.4616 0.3421 0.0038 0.0859 0.0168 17 ARG A CG
113 C CD . ARG A 15 ? 0.6396 0.7019 0.5877 0.0043 0.0821 0.0203 17 ARG A CD
114 N NE . ARG A 15 ? 0.8114 0.8698 0.7519 -0.0008 0.0835 0.0250 17 ARG A NE
115 C CZ . ARG A 15 ? 1.0487 1.0978 0.9813 -0.0013 0.0803 0.0294 17 ARG A CZ
116 N NH1 . ARG A 15 ? 0.8867 0.9295 0.8189 0.0041 0.0751 0.0292 17 ARG A NH1
117 N NH2 . ARG A 15 ? 0.9207 0.9676 0.8457 -0.0071 0.0820 0.0337 17 ARG A NH2
118 N N . ALA A 16 ? 0.1979 0.2920 0.1599 0.0112 0.0859 0.0094 18 ALA A N
119 C CA . ALA A 16 ? 0.1934 0.2919 0.1532 0.0108 0.0869 0.0094 18 ALA A CA
120 C C . ALA A 16 ? 0.2191 0.3183 0.1767 0.0134 0.0843 0.0096 18 ALA A C
121 O O . ALA A 16 ? 0.1902 0.2890 0.1431 0.0131 0.0843 0.0111 18 ALA A O
122 C CB . ALA A 16 ? 0.2033 0.3073 0.1668 0.0102 0.0881 0.0068 18 ALA A CB
123 N N . ASP A 17 ? 0.1786 0.2795 0.1396 0.0159 0.0820 0.0077 19 ASP A N
124 C CA . ASP A 17 ? 0.1731 0.2764 0.1333 0.0184 0.0793 0.0072 19 ASP A CA
125 C C . ASP A 17 ? 0.2355 0.3321 0.1906 0.0200 0.0770 0.0102 19 ASP A C
126 O O . ASP A 17 ? 0.2429 0.3406 0.1944 0.0206 0.0757 0.0112 19 ASP A O
127 C CB . ASP A 17 ? 0.1926 0.3010 0.1584 0.0207 0.0776 0.0037 19 ASP A CB
128 C CG . ASP A 17 ? 0.2693 0.3848 0.2384 0.0184 0.0793 0.0012 19 ASP A CG
129 O OD1 . ASP A 17 ? 0.2442 0.3598 0.2112 0.0158 0.0809 0.0022 19 ASP A OD1
130 O OD2 . ASP A 17 ? 0.2863 0.4072 0.2598 0.0191 0.0788 -0.0018 19 ASP A OD2
131 N N . ARG A 18 ? 0.2102 0.2994 0.1644 0.0203 0.0761 0.0118 20 ARG A N
132 C CA . ARG A 18 ? 0.2291 0.3094 0.1772 0.0211 0.0732 0.0155 20 ARG A CA
133 C C . ARG A 18 ? 0.2601 0.3395 0.2012 0.0175 0.0753 0.0190 20 ARG A C
134 O O . ARG A 18 ? 0.2499 0.3275 0.1855 0.0184 0.0731 0.0212 20 ARG A O
135 C CB . ARG A 18 ? 0.2483 0.3194 0.1961 0.0205 0.0721 0.0169 20 ARG A CB
136 C CG . ARG A 18 ? 0.3937 0.4647 0.3478 0.0250 0.0691 0.0129 20 ARG A CG
137 C CD . ARG A 18 ? 0.7027 0.7618 0.6550 0.0251 0.0665 0.0145 20 ARG A CD
138 N NE . ARG A 18 ? 0.9339 0.9930 0.8921 0.0305 0.0629 0.0098 20 ARG A NE
139 C CZ . ARG A 18 ? 1.1294 1.1923 1.0938 0.0306 0.0645 0.0056 20 ARG A CZ
140 N NH1 . ARG A 18 ? 0.9727 1.0391 0.9382 0.0256 0.0693 0.0059 20 ARG A NH1
141 N NH2 . ARG A 18 ? 0.9652 1.0292 0.9349 0.0359 0.0612 0.0006 20 ARG A NH2
142 N N . LEU A 19 ? 0.2203 0.3018 0.1617 0.0136 0.0796 0.0191 21 LEU A N
143 C CA . LEU A 19 ? 0.2205 0.3029 0.1558 0.0102 0.0821 0.0213 21 LEU A CA
144 C C . LEU A 19 ? 0.2431 0.3318 0.1772 0.0115 0.0821 0.0197 21 LEU A C
145 O O . LEU A 19 ? 0.2490 0.3368 0.1763 0.0104 0.0819 0.0219 21 LEU A O
146 C CB . LEU A 19 ? 0.2163 0.3020 0.1540 0.0064 0.0864 0.0204 21 LEU A CB
147 C CG . LEU A 19 ? 0.2778 0.3574 0.2156 0.0035 0.0869 0.0223 21 LEU A CG
148 C CD1 . LEU A 19 ? 0.2617 0.3470 0.2049 0.0012 0.0905 0.0197 21 LEU A CD1
149 C CD2 . LEU A 19 ? 0.3169 0.3903 0.2458 -0.0007 0.0869 0.0273 21 LEU A CD2
150 N N . LEU A 20 ? 0.1991 0.2937 0.1390 0.0132 0.0823 0.0160 22 LEU A N
151 C CA . LEU A 20 ? 0.1787 0.2781 0.1174 0.0139 0.0819 0.0143 22 LEU A CA
152 C C . LEU A 20 ? 0.2188 0.3172 0.1540 0.0162 0.0782 0.0155 22 LEU A C
153 O O . LEU A 20 ? 0.2284 0.3282 0.1588 0.0159 0.0779 0.0159 22 LEU A O
154 C CB . LEU A 20 ? 0.1628 0.2671 0.1076 0.0144 0.0821 0.0108 22 LEU A CB
155 C CG . LEU A 20 ? 0.1963 0.3044 0.1399 0.0144 0.0814 0.0088 22 LEU A CG
156 C CD1 . LEU A 20 ? 0.1932 0.3018 0.1335 0.0130 0.0836 0.0082 22 LEU A CD1
157 C CD2 . LEU A 20 ? 0.1735 0.2848 0.1222 0.0139 0.0809 0.0064 22 LEU A CD2
158 N N . ALA A 21 ? 0.2197 0.3158 0.1575 0.0190 0.0751 0.0157 23 ALA A N
159 C CA . ALA A 21 ? 0.2238 0.3193 0.1593 0.0221 0.0708 0.0164 23 ALA A CA
160 C C . ALA A 21 ? 0.2629 0.3515 0.1891 0.0210 0.0696 0.0209 23 ALA A C
161 O O . ALA A 21 ? 0.2801 0.3691 0.2020 0.0225 0.0667 0.0219 23 ALA A O
162 C CB . ALA A 21 ? 0.2357 0.3302 0.1763 0.0259 0.0675 0.0150 23 ALA A CB
163 N N . ALA A 22 ? 0.2241 0.3070 0.1470 0.0179 0.0718 0.0238 24 ALA A N
164 C CA . ALA A 22 ? 0.2440 0.3205 0.1570 0.0153 0.0713 0.0286 24 ALA A CA
165 C C . ALA A 22 ? 0.2994 0.3816 0.2076 0.0117 0.0751 0.0285 24 ALA A C
166 O O . ALA A 22 ? 0.2893 0.3683 0.1885 0.0087 0.0753 0.0322 24 ALA A O
167 C CB . ALA A 22 ? 0.2648 0.3336 0.1764 0.0124 0.0722 0.0315 24 ALA A CB
168 N N . GLY A 23 ? 0.2399 0.3299 0.1533 0.0121 0.0778 0.0241 25 GLY A N
169 C CA . GLY A 23 ? 0.2447 0.3404 0.1547 0.0098 0.0810 0.0225 25 GLY A CA
170 C C . GLY A 23 ? 0.2706 0.3682 0.1808 0.0061 0.0857 0.0223 25 GLY A C
171 O O . GLY A 23 ? 0.2688 0.3714 0.1754 0.0041 0.0886 0.0209 25 GLY A O
172 N N . LYS A 24 ? 0.2335 0.3284 0.1487 0.0053 0.0866 0.0228 26 LYS A N
173 C CA . LYS A 24 ? 0.2378 0.3353 0.1541 0.0016 0.0909 0.0225 26 LYS A CA
174 C C . LYS A 24 ? 0.2405 0.3441 0.1651 0.0033 0.0927 0.0174 26 LYS A C
175 O O . LYS A 24 ? 0.2185 0.3211 0.1492 0.0037 0.0928 0.0166 26 LYS A O
176 C CB . LYS A 24 ? 0.2781 0.3682 0.1941 -0.0008 0.0903 0.0261 26 LYS A CB
177 C CG . LYS A 24 ? 0.3984 0.4804 0.3047 -0.0030 0.0878 0.0317 26 LYS A CG
178 C CD . LYS A 24 ? 0.5218 0.5943 0.4273 -0.0052 0.0862 0.0352 26 LYS A CD
179 C CE . LYS A 24 ? 0.6704 0.7339 0.5645 -0.0089 0.0838 0.0415 26 LYS A CE
180 N NZ . LYS A 24 ? 0.8077 0.8605 0.7002 -0.0121 0.0821 0.0450 26 LYS A NZ
181 N N . TYR A 25 ? 0.2145 0.3239 0.1387 0.0044 0.0936 0.0140 27 TYR A N
182 C CA . TYR A 25 ? 0.1980 0.3117 0.1288 0.0065 0.0940 0.0093 27 TYR A CA
183 C C . TYR A 25 ? 0.2041 0.3214 0.1399 0.0052 0.0970 0.0074 27 TYR A C
184 O O . TYR A 25 ? 0.1830 0.2997 0.1250 0.0065 0.0961 0.0059 27 TYR A O
185 C CB . TYR A 25 ? 0.1937 0.3115 0.1216 0.0079 0.0940 0.0058 27 TYR A CB
186 C CG . TYR A 25 ? 0.1836 0.2987 0.1082 0.0096 0.0905 0.0066 27 TYR A CG
187 C CD1 . TYR A 25 ? 0.1942 0.3080 0.1228 0.0116 0.0877 0.0049 27 TYR A CD1
188 C CD2 . TYR A 25 ? 0.1908 0.3054 0.1078 0.0087 0.0899 0.0090 27 TYR A CD2
189 C CE1 . TYR A 25 ? 0.2116 0.3243 0.1376 0.0126 0.0846 0.0052 27 TYR A CE1
190 C CE2 . TYR A 25 ? 0.2030 0.3158 0.1174 0.0103 0.0864 0.0095 27 TYR A CE2
191 C CZ . TYR A 25 ? 0.2133 0.3259 0.1325 0.0123 0.0839 0.0072 27 TYR A CZ
192 O OH . TYR A 25 ? 0.2539 0.3662 0.1711 0.0134 0.0805 0.0074 27 TYR A OH
193 N N . GLU A 26 ? 0.2070 0.3289 0.1402 0.0021 0.1004 0.0074 28 GLU A N
194 C CA . GLU A 26 ? 0.1859 0.3133 0.1244 0.0007 0.1033 0.0050 28 GLU A CA
195 C C . GLU A 26 ? 0.2425 0.3651 0.1847 -0.0009 0.1029 0.0075 28 GLU A C
196 O O . GLU A 26 ? 0.2244 0.3493 0.1734 0.0003 0.1030 0.0049 28 GLU A O
197 C CB . GLU A 26 ? 0.2076 0.3425 0.1423 -0.0032 0.1073 0.0045 28 GLU A CB
198 C CG . GLU A 26 ? 0.2978 0.4416 0.2393 -0.0036 0.1101 0.0000 28 GLU A CG
199 C CD . GLU A 26 ? 0.3839 0.5380 0.3226 -0.0080 0.1146 -0.0013 28 GLU A CD
200 O OE1 . GLU A 26 ? 0.3234 0.4778 0.2538 -0.0105 0.1155 0.0009 28 GLU A OE1
201 O OE2 . GLU A 26 ? 0.3460 0.5088 0.2907 -0.0090 0.1171 -0.0049 28 GLU A OE2
202 N N . GLU A 27 ? 0.2232 0.3388 0.1610 -0.0031 0.1018 0.0124 29 GLU A N
203 C CA . GLU A 27 ? 0.2119 0.3216 0.1524 -0.0043 0.1009 0.0146 29 GLU A CA
204 C C . GLU A 27 ? 0.2334 0.3410 0.1797 -0.0002 0.0981 0.0126 29 GLU A C
205 O O . GLU A 27 ? 0.2245 0.3317 0.1760 -0.0005 0.0982 0.0116 29 GLU A O
206 C CB . GLU A 27 ? 0.2369 0.3377 0.1705 -0.0067 0.0991 0.0199 29 GLU A CB
207 C CG . GLU A 27 ? 0.3351 0.4375 0.2629 -0.0130 0.1022 0.0226 29 GLU A CG
208 C CD . GLU A 27 ? 0.6597 0.7528 0.5776 -0.0160 0.1000 0.0286 29 GLU A CD
209 O OE1 . GLU A 27 ? 0.6025 0.6851 0.5199 -0.0146 0.0962 0.0312 29 GLU A OE1
210 O OE2 . GLU A 27 ? 0.6967 0.7931 0.6073 -0.0199 0.1020 0.0304 29 GLU A OE2
211 N N . ALA A 28 ? 0.1993 0.3061 0.1445 0.0032 0.0957 0.0120 30 ALA A N
212 C CA . ALA A 28 ? 0.1866 0.2930 0.1368 0.0061 0.0934 0.0100 30 ALA A CA
213 C C . ALA A 28 ? 0.2015 0.3127 0.1568 0.0066 0.0943 0.0065 30 ALA A C
214 O O . ALA A 28 ? 0.1865 0.2973 0.1462 0.0071 0.0935 0.0055 30 ALA A O
215 C CB . ALA A 28 ? 0.2016 0.3073 0.1493 0.0085 0.0907 0.0101 30 ALA A CB
216 N N . ILE A 29 ? 0.1871 0.3027 0.1416 0.0068 0.0957 0.0043 31 ILE A N
217 C CA . ILE A 29 ? 0.1681 0.2875 0.1273 0.0080 0.0957 0.0006 31 ILE A CA
218 C C . ILE A 29 ? 0.2083 0.3299 0.1721 0.0062 0.0975 0.0003 31 ILE A C
219 O O . ILE A 29 ? 0.1968 0.3185 0.1650 0.0071 0.0962 -0.0012 31 ILE A O
220 C CB . ILE A 29 ? 0.1859 0.3099 0.1433 0.0092 0.0966 -0.0025 31 ILE A CB
221 C CG1 . ILE A 29 ? 0.1831 0.3042 0.1376 0.0114 0.0937 -0.0033 31 ILE A CG1
222 C CG2 . ILE A 29 ? 0.2256 0.3549 0.1883 0.0105 0.0972 -0.0066 31 ILE A CG2
223 C CD1 . ILE A 29 ? 0.2052 0.3295 0.1553 0.0122 0.0945 -0.0053 31 ILE A CD1
224 N N . SER A 30 ? 0.1878 0.3107 0.1499 0.0030 0.1003 0.0020 32 SER A N
225 C CA . SER A 30 ? 0.1678 0.2929 0.1340 0.0004 0.1021 0.0017 32 SER A CA
226 C C . SER A 30 ? 0.2049 0.3246 0.1737 0.0007 0.1001 0.0030 32 SER A C
227 O O . SER A 30 ? 0.2088 0.3308 0.1826 0.0007 0.0999 0.0010 32 SER A O
228 C CB . SER A 30 ? 0.1809 0.3068 0.1433 -0.0042 0.1049 0.0043 32 SER A CB
229 O OG . SER A 30 ? 0.3078 0.4418 0.2687 -0.0049 0.1074 0.0020 32 SER A OG
230 N N . CYS A 31 ? 0.1685 0.2816 0.1341 0.0014 0.0981 0.0056 33 CYS A N
231 C CA . CYS A 31 ? 0.1529 0.2622 0.1213 0.0022 0.0963 0.0057 33 CYS A CA
232 C C . CYS A 31 ? 0.1809 0.2931 0.1530 0.0043 0.0948 0.0031 33 CYS A C
233 O O . CYS A 31 ? 0.1833 0.2955 0.1589 0.0040 0.0942 0.0020 33 CYS A O
234 C CB . CYS A 31 ? 0.1810 0.2843 0.1459 0.0035 0.0941 0.0080 33 CYS A CB
235 S SG . CYS A 31 ? 0.2702 0.3663 0.2298 0.0006 0.0943 0.0120 33 CYS A SG
236 N N . HIS A 32 ? 0.1515 0.2652 0.1221 0.0061 0.0936 0.0022 34 HIS A N
237 C CA . HIS A 32 ? 0.1485 0.2635 0.1213 0.0073 0.0916 0.0004 34 HIS A CA
238 C C . HIS A 32 ? 0.1738 0.2919 0.1501 0.0072 0.0919 -0.0018 34 HIS A C
239 O O . HIS A 32 ? 0.1325 0.2440 0.1129 0.0068 0.0826 -0.0023 34 HIS A O
240 C CB . HIS A 32 ? 0.1498 0.2641 0.1194 0.0087 0.0897 0.0001 34 HIS A CB
241 C CG . HIS A 32 ? 0.1885 0.3012 0.1560 0.0089 0.0886 0.0016 34 HIS A CG
242 N ND1 . HIS A 32 ? 0.1895 0.3029 0.1586 0.0085 0.0872 0.0013 34 HIS A ND1
243 C CD2 . HIS A 32 ? 0.1756 0.2872 0.1394 0.0096 0.0884 0.0028 34 HIS A CD2
244 C CE1 . HIS A 32 ? 0.1712 0.2845 0.1385 0.0092 0.0862 0.0020 34 HIS A CE1
245 N NE2 . HIS A 32 ? 0.1644 0.2761 0.1283 0.0100 0.0866 0.0031 34 HIS A NE2
246 N N . LYS A 33 ? 0.1788 0.3003 0.1559 0.0070 0.0938 -0.0029 35 LYS A N
247 C CA . LYS A 33 ? 0.1606 0.2868 0.1420 0.0074 0.0941 -0.0056 35 LYS A CA
248 C C . LYS A 33 ? 0.2111 0.3382 0.1959 0.0049 0.0952 -0.0052 35 LYS A C
249 O O . LYS A 33 ? 0.1973 0.3267 0.1859 0.0054 0.0940 -0.0071 35 LYS A O
250 C CB . LYS A 33 ? 0.1736 0.3054 0.1553 0.0079 0.0961 -0.0078 35 LYS A CB
251 C CG . LYS A 33 ? 0.1841 0.3148 0.1631 0.0110 0.0941 -0.0095 35 LYS A CG
252 C CD . LYS A 33 ? 0.2395 0.3770 0.2184 0.0119 0.0964 -0.0124 35 LYS A CD
253 C CE . LYS A 33 ? 0.2063 0.3520 0.1912 0.0126 0.0974 -0.0163 35 LYS A CE
254 N NZ . LYS A 33 ? 0.2984 0.4519 0.2837 0.0145 0.0989 -0.0207 35 LYS A NZ
255 N N . LYS A 34 ? 0.1756 0.3000 0.1588 0.0024 0.0971 -0.0029 36 LYS A N
256 C CA . LYS A 34 ? 0.1734 0.2970 0.1593 -0.0001 0.0977 -0.0026 36 LYS A CA
257 C C . LYS A 34 ? 0.2105 0.3314 0.1974 0.0011 0.0953 -0.0030 36 LYS A C
258 O O . LYS A 34 ? 0.1814 0.3040 0.1717 0.0004 0.0947 -0.0045 36 LYS A O
259 C CB . LYS A 34 ? 0.2115 0.3306 0.1943 -0.0031 0.0992 0.0002 36 LYS A CB
260 C CG . LYS A 34 ? 0.2334 0.3567 0.2151 -0.0062 0.1022 0.0007 36 LYS A CG
261 C CD . LYS A 34 ? 0.2690 0.3858 0.2447 -0.0091 0.1029 0.0046 36 LYS A CD
262 C CE . LYS A 34 ? 0.3515 0.4738 0.3243 -0.0123 0.1060 0.0052 36 LYS A CE
263 N NZ . LYS A 34 ? 0.4611 0.5764 0.4272 -0.0165 0.1064 0.0098 36 LYS A NZ
264 N N . ALA A 35 ? 0.1721 0.2896 0.1559 0.0028 0.0938 -0.0019 37 ALA A N
265 C CA . ALA A 35 ? 0.1595 0.2766 0.1442 0.0034 0.0918 -0.0027 37 ALA A CA
266 C C . ALA A 35 ? 0.1559 0.2760 0.1422 0.0037 0.0902 -0.0042 37 ALA A C
267 O O . ALA A 35 ? 0.1682 0.2895 0.1562 0.0028 0.0894 -0.0053 37 ALA A O
268 C CB . ALA A 35 ? 0.1702 0.2855 0.1519 0.0049 0.0906 -0.0017 37 ALA A CB
269 N N . ALA A 36 ? 0.1727 0.2938 0.1581 0.0049 0.0894 -0.0046 38 ALA A N
270 C CA . ALA A 36 ? 0.1800 0.3022 0.1663 0.0056 0.0867 -0.0058 38 ALA A CA
271 C C . ALA A 36 ? 0.2039 0.3298 0.1947 0.0051 0.0871 -0.0076 38 ALA A C
272 O O . ALA A 36 ? 0.1931 0.3194 0.1845 0.0047 0.0848 -0.0082 38 ALA A O
273 C CB . ALA A 36 ? 0.1873 0.3088 0.1720 0.0078 0.0853 -0.0065 38 ALA A CB
274 N N . ALA A 37 ? 0.1665 0.2953 0.1600 0.0043 0.0899 -0.0083 39 ALA A N
275 C CA . ALA A 37 ? 0.1481 0.2818 0.1464 0.0032 0.0906 -0.0103 39 ALA A CA
276 C C . ALA A 37 ? 0.1842 0.3164 0.1833 0.0010 0.0905 -0.0101 39 ALA A C
277 O O . ALA A 37 ? 0.2067 0.3415 0.2084 0.0007 0.0889 -0.0117 39 ALA A O
278 C CB . ALA A 37 ? 0.1599 0.2974 0.1600 0.0015 0.0940 -0.0107 39 ALA A CB
279 N N . TYR A 38 ? 0.1403 0.2682 0.1371 -0.0001 0.0917 -0.0085 40 TYR A N
280 C CA . TYR A 38 ? 0.1431 0.2694 0.1408 -0.0016 0.0914 -0.0092 40 TYR A CA
281 C C . TYR A 38 ? 0.1673 0.2945 0.1637 -0.0008 0.0889 -0.0099 40 TYR A C
282 O O . TYR A 38 ? 0.1660 0.2947 0.1639 -0.0019 0.0881 -0.0115 40 TYR A O
283 C CB . TYR A 38 ? 0.1795 0.3005 0.1750 -0.0019 0.0924 -0.0078 40 TYR A CB
284 C CG . TYR A 38 ? 0.2313 0.3500 0.2269 -0.0041 0.0944 -0.0066 40 TYR A CG
285 C CD1 . TYR A 38 ? 0.2648 0.3853 0.2635 -0.0072 0.0954 -0.0077 40 TYR A CD1
286 C CD2 . TYR A 38 ? 0.2408 0.3554 0.2326 -0.0038 0.0951 -0.0040 40 TYR A CD2
287 C CE1 . TYR A 38 ? 0.3110 0.4295 0.3088 -0.0105 0.0973 -0.0060 40 TYR A CE1
288 C CE2 . TYR A 38 ? 0.2703 0.3820 0.2607 -0.0068 0.0968 -0.0022 40 TYR A CE2
289 C CZ . TYR A 38 ? 0.3823 0.4961 0.3755 -0.0105 0.0980 -0.0031 40 TYR A CZ
290 O OH . TYR A 38 ? 0.4266 0.5374 0.4173 -0.0147 0.0996 -0.0008 40 TYR A OH
291 N N . LEU A 39 ? 0.1428 0.2689 0.1358 0.0006 0.0875 -0.0086 41 LEU A N
292 C CA . LEU A 39 ? 0.1396 0.2667 0.1303 0.0001 0.0851 -0.0087 41 LEU A CA
293 C C . LEU A 39 ? 0.1949 0.3239 0.1867 -0.0001 0.0826 -0.0095 41 LEU A C
294 O O . LEU A 39 ? 0.1876 0.3180 0.1782 -0.0016 0.0809 -0.0100 41 LEU A O
295 C CB . LEU A 39 ? 0.1482 0.2734 0.1346 0.0005 0.0839 -0.0069 41 LEU A CB
296 C CG . LEU A 39 ? 0.1915 0.3165 0.1769 0.0006 0.0853 -0.0067 41 LEU A CG
297 C CD1 . LEU A 39 ? 0.1753 0.2985 0.1575 0.0013 0.0848 -0.0050 41 LEU A CD1
298 C CD2 . LEU A 39 ? 0.1857 0.3143 0.1707 -0.0011 0.0850 -0.0082 41 LEU A CD2
299 N N . SER A 40 ? 0.1773 0.3069 0.1712 0.0016 0.0822 -0.0099 42 SER A N
300 C CA . SER A 40 ? 0.1838 0.3157 0.1798 0.0025 0.0794 -0.0113 42 SER A CA
301 C C . SER A 40 ? 0.2253 0.3611 0.2249 0.0006 0.0801 -0.0131 42 SER A C
302 O O . SER A 40 ? 0.2144 0.3514 0.2136 0.0002 0.0771 -0.0137 42 SER A O
303 C CB . SER A 40 ? 0.2270 0.3610 0.2261 0.0052 0.0795 -0.0127 42 SER A CB
304 O OG . SER A 40 ? 0.2450 0.3748 0.2404 0.0072 0.0777 -0.0115 42 SER A OG
305 N N . GLU A 41 ? 0.1869 0.3236 0.1892 -0.0009 0.0836 -0.0138 43 GLU A N
306 C CA . GLU A 41 ? 0.1991 0.3382 0.2045 -0.0031 0.0844 -0.0157 43 GLU A CA
307 C C . GLU A 41 ? 0.2185 0.3564 0.2209 -0.0043 0.0833 -0.0160 43 GLU A C
308 O O . GLU A 41 ? 0.2152 0.3558 0.2182 -0.0054 0.0815 -0.0175 43 GLU A O
309 C CB . GLU A 41 ? 0.2140 0.3521 0.2217 -0.0049 0.0878 -0.0158 43 GLU A CB
310 C CG . GLU A 41 ? 0.2721 0.4138 0.2828 -0.0050 0.0895 -0.0160 43 GLU A CG
311 C CD . GLU A 41 ? 0.4040 0.5440 0.4153 -0.0081 0.0928 -0.0152 43 GLU A CD
312 O OE1 . GLU A 41 ? 0.3292 0.4628 0.3376 -0.0089 0.0934 -0.0138 43 GLU A OE1
313 O OE2 . GLU A 41 ? 0.3686 0.5140 0.3831 -0.0098 0.0945 -0.0161 43 GLU A OE2
314 N N . ALA A 42 ? 0.1741 0.3089 0.1732 -0.0040 0.0844 -0.0148 44 ALA A N
315 C CA . ALA A 42 ? 0.1699 0.3057 0.1666 -0.0051 0.0838 -0.0160 44 ALA A CA
316 C C . ALA A 42 ? 0.1773 0.3154 0.1703 -0.0062 0.0808 -0.0153 44 ALA A C
317 O O . ALA A 42 ? 0.1716 0.3128 0.1633 -0.0080 0.0800 -0.0170 44 ALA A O
318 C CB . ALA A 42 ? 0.1752 0.3091 0.1698 -0.0042 0.0851 -0.0153 44 ALA A CB
319 N N . MSE A 43 ? 0.1721 0.3083 0.1630 -0.0052 0.0787 -0.0130 45 MSE A N
320 C CA . MSE A 43 ? 0.1673 0.3032 0.1534 -0.0065 0.0747 -0.0115 45 MSE A CA
321 C C . MSE A 43 ? 0.2438 0.3824 0.2314 -0.0070 0.0723 -0.0130 45 MSE A C
322 O O . MSE A 43 ? 0.2513 0.3904 0.2342 -0.0091 0.0693 -0.0121 45 MSE A O
323 C CB . MSE A 43 ? 0.1617 0.2931 0.1458 -0.0045 0.0723 -0.0091 45 MSE A CB
324 C CG . MSE A 43 ? 0.1909 0.3196 0.1702 -0.0057 0.0727 -0.0069 45 MSE A CG
325 SE SE . MSE A 43 ? 0.2399 0.3626 0.2185 -0.0024 0.0711 -0.0053 45 MSE A SE
326 C CE . MSE A 43 ? 0.2394 0.3566 0.2119 -0.0032 0.0640 -0.0032 45 MSE A CE
327 N N . LYS A 44 ? 0.2069 0.3478 0.2008 -0.0057 0.0736 -0.0152 46 LYS A N
328 C CA . LYS A 44 ? 0.2165 0.3611 0.2128 -0.0062 0.0714 -0.0171 46 LYS A CA
329 C C . LYS A 44 ? 0.2495 0.3971 0.2450 -0.0091 0.0725 -0.0193 46 LYS A C
330 O O . LYS A 44 ? 0.2575 0.4080 0.2528 -0.0102 0.0700 -0.0206 46 LYS A O
331 C CB . LYS A 44 ? 0.2309 0.3785 0.2346 -0.0048 0.0728 -0.0192 46 LYS A CB
332 C CG . LYS A 44 ? 0.2950 0.4416 0.3000 -0.0015 0.0714 -0.0184 46 LYS A CG
333 C CD . LYS A 44 ? 0.4891 0.6417 0.5004 0.0002 0.0697 -0.0211 46 LYS A CD
334 C CE . LYS A 44 ? 0.6640 0.8164 0.6767 0.0044 0.0676 -0.0213 46 LYS A CE
335 N NZ . LYS A 44 ? 0.8230 0.9763 0.8381 0.0048 0.0722 -0.0215 46 LYS A NZ
336 N N . LEU A 45 ? 0.2033 0.3501 0.1981 -0.0099 0.0757 -0.0200 47 LEU A N
337 C CA . LEU A 45 ? 0.2151 0.3649 0.2097 -0.0118 0.0769 -0.0232 47 LEU A CA
338 C C . LEU A 45 ? 0.2526 0.4050 0.2410 -0.0137 0.0763 -0.0229 47 LEU A C
339 O O . LEU A 45 ? 0.2348 0.3912 0.2227 -0.0151 0.0772 -0.0263 47 LEU A O
340 C CB . LEU A 45 ? 0.2165 0.3639 0.2149 -0.0108 0.0802 -0.0250 47 LEU A CB
341 C CG . LEU A 45 ? 0.2845 0.4299 0.2884 -0.0106 0.0814 -0.0254 47 LEU A CG
342 C CD1 . LEU A 45 ? 0.3017 0.4425 0.3071 -0.0101 0.0839 -0.0263 47 LEU A CD1
343 C CD2 . LEU A 45 ? 0.2757 0.4247 0.2826 -0.0123 0.0800 -0.0281 47 LEU A CD2
344 N N . THR A 46 ? 0.2213 0.3719 0.2047 -0.0142 0.0748 -0.0193 48 THR A N
345 C CA . THR A 46 ? 0.2250 0.3790 0.2020 -0.0174 0.0745 -0.0187 48 THR A CA
346 C C . THR A 46 ? 0.2707 0.4286 0.2433 -0.0206 0.0718 -0.0192 48 THR A C
347 O O . THR A 46 ? 0.2644 0.4204 0.2375 -0.0200 0.0687 -0.0184 48 THR A O
348 C CB . THR A 46 ? 0.2150 0.3654 0.1872 -0.0181 0.0733 -0.0144 48 THR A CB
349 O OG1 . THR A 46 ? 0.2460 0.3912 0.2159 -0.0177 0.0691 -0.0112 48 THR A OG1
350 C CG2 . THR A 46 ? 0.1798 0.3278 0.1554 -0.0154 0.0761 -0.0142 48 THR A CG2
351 N N . GLN A 47 ? 0.2341 0.3983 0.2026 -0.0239 0.0729 -0.0210 49 GLN A N
352 C CA . GLN A 47 ? 0.2278 0.3968 0.1907 -0.0277 0.0706 -0.0216 49 GLN A CA
353 C C . GLN A 47 ? 0.3022 0.4730 0.2555 -0.0329 0.0691 -0.0179 49 GLN A C
354 O O . GLN A 47 ? 0.3096 0.4838 0.2558 -0.0373 0.0668 -0.0172 49 GLN A O
355 C CB . GLN A 47 ? 0.2458 0.4224 0.2118 -0.0278 0.0734 -0.0280 49 GLN A CB
356 C CG . GLN A 47 ? 0.2658 0.4396 0.2395 -0.0244 0.0737 -0.0312 49 GLN A CG
357 C CD . GLN A 47 ? 0.4944 0.6743 0.4704 -0.0247 0.0755 -0.0378 49 GLN A CD
358 O OE1 . GLN A 47 ? 0.4956 0.6831 0.4669 -0.0275 0.0760 -0.0403 49 GLN A OE1
359 N NE2 . GLN A 47 ? 0.3387 0.5153 0.3217 -0.0220 0.0764 -0.0409 49 GLN A NE2
360 N N . SER A 48 ? 0.2460 0.4149 0.1983 -0.0331 0.0705 -0.0157 50 SER A N
361 C CA . SER A 48 ? 0.2393 0.4097 0.1824 -0.0390 0.0691 -0.0119 50 SER A CA
362 C C . SER A 48 ? 0.2707 0.4311 0.2118 -0.0381 0.0666 -0.0066 50 SER A C
363 O O . SER A 48 ? 0.2359 0.3919 0.1838 -0.0330 0.0679 -0.0071 50 SER A O
364 C CB . SER A 48 ? 0.2558 0.4372 0.1989 -0.0415 0.0736 -0.0156 50 SER A CB
365 O OG . SER A 48 ? 0.2875 0.4678 0.2370 -0.0374 0.0763 -0.0168 50 SER A OG
366 N N . GLU A 49 ? 0.2521 0.4087 0.1832 -0.0436 0.0626 -0.0015 51 GLU A N
367 C CA . GLU A 49 ? 0.2549 0.4011 0.1828 -0.0434 0.0594 0.0034 51 GLU A CA
368 C C . GLU A 49 ? 0.2620 0.4112 0.1924 -0.0436 0.0634 0.0026 51 GLU A C
369 O O . GLU A 49 ? 0.2131 0.3550 0.1465 -0.0399 0.0627 0.0040 51 GLU A O
370 C CB . GLU A 49 ? 0.2887 0.4288 0.2040 -0.0501 0.0535 0.0092 51 GLU A CB
371 C CG . GLU A 49 ? 0.4143 0.5407 0.3254 -0.0496 0.0484 0.0143 51 GLU A CG
372 C CD . GLU A 49 ? 0.6692 0.7863 0.5869 -0.0413 0.0454 0.0138 51 GLU A CD
373 O OE1 . GLU A 49 ? 0.6514 0.7714 0.5761 -0.0364 0.0461 0.0104 51 GLU A OE1
374 O OE2 . GLU A 49 ? 0.5024 0.6095 0.4179 -0.0401 0.0422 0.0166 51 GLU A OE2
375 N N . GLN A 50 ? 0.2171 0.3783 0.1474 -0.0472 0.0677 -0.0005 52 GLN A N
376 C CA . GLN A 50 ? 0.2111 0.3765 0.1445 -0.0470 0.0711 -0.0017 52 GLN A CA
377 C C . GLN A 50 ? 0.2146 0.3782 0.1585 -0.0388 0.0738 -0.0051 52 GLN A C
378 O O . GLN A 50 ? 0.1873 0.3461 0.1329 -0.0367 0.0739 -0.0036 52 GLN A O
379 C CB . GLN A 50 ? 0.2252 0.4055 0.1568 -0.0523 0.0748 -0.0050 52 GLN A CB
380 C CG . GLN A 50 ? 0.2465 0.4379 0.1857 -0.0485 0.0790 -0.0123 52 GLN A CG
381 C CD . GLN A 50 ? 0.3082 0.5045 0.2439 -0.0512 0.0783 -0.0141 52 GLN A CD
382 O OE1 . GLN A 50 ? 0.2650 0.4552 0.1930 -0.0550 0.0744 -0.0096 52 GLN A OE1
383 N NE2 . GLN A 50 ? 0.2364 0.4433 0.1775 -0.0488 0.0818 -0.0211 52 GLN A NE2
384 N N . ALA A 51 ? 0.1635 0.3294 0.1136 -0.0346 0.0754 -0.0092 53 ALA A N
385 C CA . ALA A 51 ? 0.1840 0.3471 0.1430 -0.0278 0.0776 -0.0118 53 ALA A CA
386 C C . ALA A 51 ? 0.1943 0.3463 0.1541 -0.0247 0.0750 -0.0082 53 ALA A C
387 O O . ALA A 51 ? 0.1831 0.3316 0.1463 -0.0213 0.0762 -0.0079 53 ALA A O
388 C CB . ALA A 51 ? 0.2059 0.3726 0.1702 -0.0251 0.0792 -0.0165 53 ALA A CB
389 N N . HIS A 52 ? 0.1878 0.3349 0.1440 -0.0257 0.0712 -0.0057 54 HIS A N
390 C CA . HIS A 52 ? 0.1986 0.3365 0.1559 -0.0223 0.0682 -0.0033 54 HIS A CA
391 C C . HIS A 52 ? 0.2112 0.3432 0.1649 -0.0228 0.0666 0.0000 54 HIS A C
392 O O . HIS A 52 ? 0.1891 0.3172 0.1470 -0.0186 0.0675 -0.0002 54 HIS A O
393 C CB . HIS A 52 ? 0.2202 0.3546 0.1742 -0.0230 0.0634 -0.0017 54 HIS A CB
394 C CG . HIS A 52 ? 0.2683 0.3965 0.2266 -0.0178 0.0609 -0.0015 54 HIS A CG
395 N ND1 . HIS A 52 ? 0.2864 0.4176 0.2527 -0.0141 0.0629 -0.0048 54 HIS A ND1
396 C CD2 . HIS A 52 ? 0.2845 0.4045 0.2403 -0.0160 0.0566 0.0011 54 HIS A CD2
397 C CE1 . HIS A 52 ? 0.2803 0.4069 0.2489 -0.0103 0.0601 -0.0044 54 HIS A CE1
398 N NE2 . HIS A 52 ? 0.2918 0.4114 0.2546 -0.0107 0.0562 -0.0012 54 HIS A NE2
399 N N . LEU A 53 ? 0.1939 0.3256 0.1395 -0.0286 0.0647 0.0029 55 LEU A N
400 C CA . LEU A 53 ? 0.1999 0.3256 0.1411 -0.0303 0.0628 0.0061 55 LEU A CA
401 C C . LEU A 53 ? 0.1977 0.3276 0.1440 -0.0281 0.0672 0.0040 55 LEU A C
402 O O . LEU A 53 ? 0.1718 0.2956 0.1187 -0.0257 0.0662 0.0051 55 LEU A O
403 C CB . LEU A 53 ? 0.2104 0.3360 0.1412 -0.0385 0.0601 0.0097 55 LEU A CB
404 C CG . LEU A 53 ? 0.2607 0.3785 0.1839 -0.0411 0.0539 0.0133 55 LEU A CG
405 C CD1 . LEU A 53 ? 0.2601 0.3807 0.1727 -0.0507 0.0525 0.0166 55 LEU A CD1
406 C CD2 . LEU A 53 ? 0.2870 0.3907 0.2083 -0.0377 0.0482 0.0161 55 LEU A CD2
407 N N . SER A 54 ? 0.1629 0.3031 0.1130 -0.0285 0.0715 0.0005 56 SER A N
408 C CA . SER A 54 ? 0.1609 0.3051 0.1160 -0.0259 0.0750 -0.0017 56 SER A CA
409 C C . SER A 54 ? 0.1785 0.3180 0.1401 -0.0193 0.0762 -0.0029 56 SER A C
410 O O . SER A 54 ? 0.1611 0.2982 0.1241 -0.0171 0.0769 -0.0025 56 SER A O
411 C CB . SER A 54 ? 0.1871 0.3431 0.1448 -0.0270 0.0784 -0.0058 56 SER A CB
412 O OG . SER A 54 ? 0.1747 0.3343 0.1371 -0.0240 0.0809 -0.0081 56 SER A OG
413 N N . LEU A 55 ? 0.1436 0.2816 0.1086 -0.0166 0.0762 -0.0042 57 LEU A N
414 C CA . LEU A 55 ? 0.1557 0.2900 0.1263 -0.0116 0.0776 -0.0051 57 LEU A CA
415 C C . LEU A 55 ? 0.1698 0.2967 0.1386 -0.0100 0.0751 -0.0026 57 LEU A C
416 O O . LEU A 55 ? 0.1604 0.2851 0.1317 -0.0070 0.0764 -0.0028 57 LEU A O
417 C CB . LEU A 55 ? 0.1516 0.2870 0.1265 -0.0100 0.0783 -0.0073 57 LEU A CB
418 C CG . LEU A 55 ? 0.2023 0.3435 0.1801 -0.0101 0.0808 -0.0109 57 LEU A CG
419 C CD1 . LEU A 55 ? 0.1901 0.3308 0.1722 -0.0088 0.0812 -0.0129 57 LEU A CD1
420 C CD2 . LEU A 55 ? 0.2253 0.3676 0.2060 -0.0078 0.0833 -0.0123 57 LEU A CD2
421 N N . GLU A 56 ? 0.1456 0.2686 0.1096 -0.0121 0.0710 -0.0005 58 GLU A N
422 C CA . GLU A 56 ? 0.1706 0.2858 0.1325 -0.0102 0.0675 0.0012 58 GLU A CA
423 C C . GLU A 56 ? 0.2001 0.3127 0.1593 -0.0109 0.0677 0.0025 58 GLU A C
424 O O . GLU A 56 ? 0.1950 0.3039 0.1559 -0.0074 0.0675 0.0021 58 GLU A O
425 C CB . GLU A 56 ? 0.2131 0.3232 0.1690 -0.0127 0.0621 0.0035 58 GLU A CB
426 C CG . GLU A 56 ? 0.2931 0.3939 0.2466 -0.0101 0.0572 0.0048 58 GLU A CG
427 C CD . GLU A 56 ? 0.6716 0.7655 0.6187 -0.0121 0.0507 0.0073 58 GLU A CD
428 O OE1 . GLU A 56 ? 0.5316 0.6231 0.4707 -0.0182 0.0486 0.0106 58 GLU A OE1
429 O OE2 . GLU A 56 ? 0.6188 0.7100 0.5686 -0.0079 0.0475 0.0060 58 GLU A OE2
430 N N . LEU A 57 ? 0.1595 0.2755 0.1149 -0.0156 0.0683 0.0036 59 LEU A N
431 C CA . LEU A 57 ? 0.1637 0.2789 0.1169 -0.0168 0.0686 0.0045 59 LEU A CA
432 C C . LEU A 57 ? 0.1682 0.2870 0.1273 -0.0126 0.0726 0.0023 59 LEU A C
433 O O . LEU A 57 ? 0.1561 0.2711 0.1149 -0.0107 0.0721 0.0026 59 LEU A O
434 C CB . LEU A 57 ? 0.1655 0.2864 0.1142 -0.0234 0.0688 0.0055 59 LEU A CB
435 C CG . LEU A 57 ? 0.2401 0.3624 0.1868 -0.0258 0.0691 0.0062 59 LEU A CG
436 C CD1 . LEU A 57 ? 0.2373 0.3485 0.1797 -0.0256 0.0651 0.0085 59 LEU A CD1
437 C CD2 . LEU A 57 ? 0.2483 0.3777 0.1903 -0.0333 0.0693 0.0070 59 LEU A CD2
438 N N . GLN A 58 ? 0.1487 0.2734 0.1128 -0.0109 0.0758 0.0000 60 GLN A N
439 C CA . GLN A 58 ? 0.1535 0.2798 0.1224 -0.0070 0.0789 -0.0017 60 GLN A CA
440 C C . GLN A 58 ? 0.1894 0.3104 0.1600 -0.0034 0.0788 -0.0014 60 GLN A C
441 O O . GLN A 58 ? 0.1569 0.2767 0.1281 -0.0013 0.0800 -0.0013 60 GLN A O
442 C CB . GLN A 58 ? 0.1838 0.3153 0.1569 -0.0061 0.0813 -0.0043 60 GLN A CB
443 C CG . GLN A 58 ? 0.2073 0.3398 0.1842 -0.0028 0.0836 -0.0057 60 GLN A CG
444 C CD . GLN A 58 ? 0.2487 0.3847 0.2293 -0.0017 0.0850 -0.0087 60 GLN A CD
445 O OE1 . GLN A 58 ? 0.2880 0.4213 0.2714 0.0011 0.0861 -0.0094 60 GLN A OE1
446 N NE2 . GLN A 58 ? 0.2186 0.3596 0.1989 -0.0041 0.0849 -0.0104 60 GLN A NE2
447 N N . ARG A 59 ? 0.1703 0.2890 0.1415 -0.0028 0.0773 -0.0015 61 ARG A N
448 C CA . ARG A 59 ? 0.1705 0.2863 0.1439 0.0006 0.0774 -0.0021 61 ARG A CA
449 C C . ARG A 59 ? 0.1904 0.3015 0.1603 0.0015 0.0751 -0.0013 61 ARG A C
450 O O . ARG A 59 ? 0.1805 0.2912 0.1515 0.0038 0.0765 -0.0019 61 ARG A O
451 C CB . ARG A 59 ? 0.1695 0.2855 0.1452 0.0014 0.0759 -0.0031 61 ARG A CB
452 C CG . ARG A 59 ? 0.1911 0.3067 0.1700 0.0049 0.0761 -0.0047 61 ARG A CG
453 C CD . ARG A 59 ? 0.2117 0.3291 0.1938 0.0059 0.0743 -0.0063 61 ARG A CD
454 N NE . ARG A 59 ? 0.2041 0.3169 0.1823 0.0056 0.0691 -0.0053 61 ARG A NE
455 C CZ . ARG A 59 ? 0.3199 0.4331 0.2995 0.0066 0.0660 -0.0062 61 ARG A CZ
456 N NH1 . ARG A 59 ? 0.2633 0.3825 0.2489 0.0077 0.0679 -0.0086 61 ARG A NH1
457 N NH2 . ARG A 59 ? 0.2787 0.3860 0.2533 0.0060 0.0604 -0.0046 61 ARG A NH2
458 N N . ASP A 60 ? 0.1718 0.2791 0.1369 -0.0011 0.0714 0.0003 62 ASP A N
459 C CA . ASP A 60 ? 0.1948 0.2962 0.1559 -0.0007 0.0685 0.0010 62 ASP A CA
460 C C . ASP A 60 ? 0.1947 0.2981 0.1551 -0.0012 0.0707 0.0012 62 ASP A C
461 O O . ASP A 60 ? 0.1863 0.2865 0.1457 0.0008 0.0701 0.0006 62 ASP A O
462 C CB . ASP A 60 ? 0.2519 0.3473 0.2068 -0.0044 0.0635 0.0032 62 ASP A CB
463 C CG . ASP A 60 ? 0.5259 0.6126 0.4771 -0.0030 0.0592 0.0033 62 ASP A CG
464 O OD1 . ASP A 60 ? 0.5562 0.6418 0.5105 0.0021 0.0593 0.0007 62 ASP A OD1
465 O OD2 . ASP A 60 ? 0.6818 0.7633 0.6268 -0.0073 0.0559 0.0056 62 ASP A OD2
466 N N . SER A 61 ? 0.1628 0.2719 0.1241 -0.0034 0.0733 0.0015 63 SER A N
467 C CA . SER A 61 ? 0.1477 0.2596 0.1090 -0.0033 0.0751 0.0014 63 SER A CA
468 C C . SER A 61 ? 0.1600 0.2717 0.1242 0.0009 0.0774 0.0004 63 SER A C
469 O O . SER A 61 ? 0.1818 0.2920 0.1441 0.0019 0.0772 0.0004 63 SER A O
470 C CB . SER A 61 ? 0.1576 0.2768 0.1207 -0.0053 0.0770 0.0009 63 SER A CB
471 O OG . SER A 61 ? 0.2703 0.3908 0.2297 -0.0102 0.0751 0.0019 63 SER A OG
472 N N . HIS A 62 ? 0.1259 0.2317 0.0972 0.0027 0.0708 -0.0003 64 HIS A N
473 C CA . HIS A 62 ? 0.1313 0.2394 0.1029 0.0054 0.0760 -0.0008 64 HIS A CA
474 C C . HIS A 62 ? 0.1513 0.2613 0.1192 0.0075 0.0803 -0.0019 64 HIS A C
475 O O . HIS A 62 ? 0.1574 0.2678 0.1245 0.0090 0.0819 -0.0023 64 HIS A O
476 C CB . HIS A 62 ? 0.1296 0.2382 0.1055 0.0058 0.0765 -0.0014 64 HIS A CB
477 C CG . HIS A 62 ? 0.1538 0.2705 0.1288 0.0054 0.0853 -0.0014 64 HIS A CG
478 N ND1 . HIS A 62 ? 0.1755 0.2918 0.1497 0.0064 0.0864 -0.0006 64 HIS A ND1
479 C CD2 . HIS A 62 ? 0.1729 0.2918 0.1498 0.0042 0.0853 -0.0022 64 HIS A CD2
480 C CE1 . HIS A 62 ? 0.1851 0.3028 0.1612 0.0063 0.0867 -0.0013 64 HIS A CE1
481 N NE2 . HIS A 62 ? 0.1853 0.3052 0.1631 0.0049 0.0863 -0.0024 64 HIS A NE2
482 N N . MSE A 63 ? 0.1304 0.2343 0.0989 0.0074 0.0735 -0.0024 65 MSE A N
483 C CA . MSE A 63 ? 0.1527 0.2562 0.1184 0.0101 0.0748 -0.0044 65 MSE A CA
484 C C . MSE A 63 ? 0.1856 0.2856 0.1467 0.0094 0.0732 -0.0039 65 MSE A C
485 O O . MSE A 63 ? 0.1608 0.2603 0.1211 0.0119 0.0733 -0.0058 65 MSE A O
486 C CB . MSE A 63 ? 0.1800 0.2794 0.1455 0.0109 0.0705 -0.0052 65 MSE A CB
487 C CG . MSE A 63 ? 0.2206 0.3241 0.1910 0.0119 0.0716 -0.0063 65 MSE A CG
488 SE SE . MSE A 63 ? 0.2385 0.3501 0.2150 0.0152 0.0764 -0.0097 65 MSE A SE
489 C CE . MSE A 63 ? 0.2275 0.3428 0.2044 0.0119 0.0818 -0.0070 65 MSE A CE
490 N N . LYS A 64 ? 0.1728 0.2717 0.1311 0.0058 0.0719 -0.0018 66 LYS A N
491 C CA A LYS A 64 ? 0.1748 0.2715 0.1291 0.0043 0.0704 -0.0013 66 LYS A CA
492 C CA B LYS A 64 ? 0.1724 0.2691 0.1268 0.0043 0.0704 -0.0013 66 LYS A CA
493 C C . LYS A 64 ? 0.1986 0.2998 0.1539 0.0058 0.0737 -0.0015 66 LYS A C
494 O O . LYS A 64 ? 0.1899 0.2893 0.1425 0.0068 0.0729 -0.0024 66 LYS A O
495 C CB A LYS A 64 ? 0.2051 0.3018 0.1567 -0.0007 0.0686 0.0009 66 LYS A CB
496 C CB B LYS A 64 ? 0.1975 0.2943 0.1491 -0.0007 0.0686 0.0009 66 LYS A CB
497 C CG A LYS A 64 ? 0.2844 0.3749 0.2330 -0.0030 0.0645 0.0019 66 LYS A CG
498 C CG B LYS A 64 ? 0.2069 0.2983 0.1558 -0.0032 0.0648 0.0020 66 LYS A CG
499 C CD A LYS A 64 ? 0.3904 0.4824 0.3358 -0.0092 0.0633 0.0043 66 LYS A CD
500 C CD B LYS A 64 ? 0.2688 0.3504 0.2137 -0.0021 0.0599 0.0013 66 LYS A CD
501 C CE A LYS A 64 ? 0.5495 0.6337 0.4904 -0.0117 0.0586 0.0059 66 LYS A CE
502 C CE B LYS A 64 ? 0.3368 0.4111 0.2771 -0.0057 0.0549 0.0034 66 LYS A CE
503 N NZ A LYS A 64 ? 0.6988 0.7858 0.6360 -0.0188 0.0580 0.0085 66 LYS A NZ
504 N NZ B LYS A 64 ? 0.4344 0.4979 0.3719 -0.0026 0.0494 0.0020 66 LYS A NZ
505 N N . GLN A 65 ? 0.1567 0.2627 0.1152 0.0062 0.0769 -0.0008 67 GLN A N
506 C CA . GLN A 65 ? 0.1642 0.2729 0.1229 0.0076 0.0795 -0.0005 67 GLN A CA
507 C C . GLN A 65 ? 0.1891 0.2972 0.1471 0.0101 0.0807 -0.0018 67 GLN A C
508 O O . GLN A 65 ? 0.1926 0.3009 0.1478 0.0109 0.0811 -0.0019 67 GLN A O
509 C CB . GLN A 65 ? 0.1790 0.2908 0.1410 0.0076 0.0818 0.0004 67 GLN A CB
510 C CG . GLN A 65 ? 0.1493 0.2642 0.1122 0.0058 0.0810 0.0007 67 GLN A CG
511 C CD . GLN A 65 ? 0.2004 0.3174 0.1617 0.0060 0.0803 0.0010 67 GLN A CD
512 O OE1 . GLN A 65 ? 0.1787 0.2941 0.1376 0.0076 0.0804 0.0013 67 GLN A OE1
513 N NE2 . GLN A 65 ? 0.1758 0.2977 0.1387 0.0046 0.0797 0.0004 67 GLN A NE2
514 N N . LEU A 66 ? 0.1637 0.2720 0.1243 0.0112 0.0813 -0.0032 68 LEU A N
515 C CA . LEU A 66 ? 0.1837 0.2940 0.1444 0.0134 0.0829 -0.0054 68 LEU A CA
516 C C . LEU A 66 ? 0.1645 0.2722 0.1216 0.0149 0.0806 -0.0075 68 LEU A C
517 O O . LEU A 66 ? 0.1679 0.2779 0.1229 0.0159 0.0822 -0.0085 68 LEU A O
518 C CB . LEU A 66 ? 0.1964 0.3085 0.1614 0.0144 0.0832 -0.0073 68 LEU A CB
519 C CG . LEU A 66 ? 0.2733 0.3900 0.2403 0.0167 0.0848 -0.0107 68 LEU A CG
520 C CD1 . LEU A 66 ? 0.2749 0.3952 0.2471 0.0169 0.0857 -0.0119 68 LEU A CD1
521 C CD2 . LEU A 66 ? 0.3105 0.4248 0.2763 0.0198 0.0815 -0.0143 68 LEU A CD2
522 N N . LEU A 67 ? 0.1582 0.2608 0.1141 0.0146 0.0765 -0.0080 69 LEU A N
523 C CA . LEU A 67 ? 0.1970 0.2953 0.1492 0.0159 0.0733 -0.0103 69 LEU A CA
524 C C . LEU A 67 ? 0.2022 0.3010 0.1506 0.0144 0.0737 -0.0091 69 LEU A C
525 O O . LEU A 67 ? 0.1796 0.2790 0.1255 0.0162 0.0739 -0.0114 69 LEU A O
526 C CB . LEU A 67 ? 0.2116 0.3022 0.1621 0.0148 0.0681 -0.0102 69 LEU A CB
527 C CG . LEU A 67 ? 0.3126 0.4013 0.2661 0.0175 0.0660 -0.0122 69 LEU A CG
528 C CD1 . LEU A 67 ? 0.3438 0.4250 0.2950 0.0148 0.0613 -0.0100 69 LEU A CD1
529 C CD2 . LEU A 67 ? 0.3636 0.4510 0.3173 0.0222 0.0641 -0.0172 69 LEU A CD2
530 N N . LEU A 68 ? 0.1812 0.2811 0.1294 0.0115 0.0742 -0.0059 70 LEU A N
531 C CA . LEU A 68 ? 0.1714 0.2730 0.1169 0.0104 0.0742 -0.0049 70 LEU A CA
532 C C . LEU A 68 ? 0.1876 0.2930 0.1322 0.0122 0.0773 -0.0048 70 LEU A C
533 O O . LEU A 68 ? 0.1887 0.2942 0.1297 0.0129 0.0768 -0.0059 70 LEU A O
534 C CB . LEU A 68 ? 0.1656 0.2699 0.1126 0.0077 0.0743 -0.0023 70 LEU A CB
535 C CG . LEU A 68 ? 0.2521 0.3600 0.1979 0.0073 0.0745 -0.0014 70 LEU A CG
536 C CD1 . LEU A 68 ? 0.2757 0.3818 0.2175 0.0060 0.0715 -0.0026 70 LEU A CD1
537 C CD2 . LEU A 68 ? 0.2750 0.3872 0.2238 0.0056 0.0747 -0.0001 70 LEU A CD2
538 N N . ILE A 69 ? 0.1440 0.2486 0.0945 0.0124 0.0756 -0.0032 71 ILE A N
539 C CA . ILE A 69 ? 0.1545 0.2652 0.1002 0.0132 0.0832 -0.0024 71 ILE A CA
540 C C . ILE A 69 ? 0.1910 0.3035 0.1345 0.0146 0.0843 -0.0054 71 ILE A C
541 O O . ILE A 69 ? 0.2003 0.3146 0.1395 0.0146 0.0854 -0.0051 71 ILE A O
542 C CB . ILE A 69 ? 0.1915 0.3033 0.1401 0.0125 0.0856 -0.0002 71 ILE A CB
543 C CG1 . ILE A 69 ? 0.1844 0.2955 0.1348 0.0117 0.0841 0.0018 71 ILE A CG1
544 C CG2 . ILE A 69 ? 0.1592 0.2724 0.1045 0.0120 0.0881 0.0015 71 ILE A CG2
545 C CD1 . ILE A 69 ? 0.2495 0.3607 0.2039 0.0112 0.0855 0.0027 71 ILE A CD1
546 N N . GLN A 70 ? 0.1734 0.2860 0.1197 0.0161 0.0839 -0.0086 72 GLN A N
547 C CA . GLN A 70 ? 0.1892 0.3050 0.1343 0.0182 0.0848 -0.0128 72 GLN A CA
548 C C . GLN A 70 ? 0.2130 0.3267 0.1532 0.0191 0.0824 -0.0147 72 GLN A C
549 O O . GLN A 70 ? 0.2012 0.3189 0.1378 0.0195 0.0843 -0.0162 72 GLN A O
550 C CB . GLN A 70 ? 0.2043 0.3201 0.1540 0.0206 0.0835 -0.0166 72 GLN A CB
551 C CG . GLN A 70 ? 0.2858 0.4074 0.2401 0.0202 0.0870 -0.0165 72 GLN A CG
552 C CD . GLN A 70 ? 0.2991 0.4292 0.2531 0.0208 0.0906 -0.0196 72 GLN A CD
553 O OE1 . GLN A 70 ? 0.2724 0.4043 0.2217 0.0211 0.0913 -0.0210 72 GLN A OE1
554 N NE2 . GLN A 70 ? 0.2522 0.3886 0.2108 0.0205 0.0933 -0.0210 72 GLN A NE2
555 N N . GLU A 71 ? 0.2000 0.3077 0.1394 0.0186 0.0784 -0.0144 73 GLU A N
556 C CA . GLU A 71 ? 0.2234 0.3283 0.1583 0.0187 0.0756 -0.0161 73 GLU A CA
557 C C . GLU A 71 ? 0.2230 0.3311 0.1538 0.0172 0.0771 -0.0135 73 GLU A C
558 O O . GLU A 71 ? 0.2061 0.3157 0.1327 0.0181 0.0770 -0.0158 73 GLU A O
559 C CB . GLU A 71 ? 0.2495 0.3473 0.1841 0.0169 0.0710 -0.0153 73 GLU A CB
560 C CG . GLU A 71 ? 0.4757 0.5691 0.4059 0.0167 0.0672 -0.0179 73 GLU A CG
561 C CD . GLU A 71 ? 0.9056 1.0005 0.8326 0.0139 0.0666 -0.0156 73 GLU A CD
562 O OE1 . GLU A 71 ? 0.9358 1.0318 0.8645 0.0111 0.0666 -0.0120 73 GLU A OE1
563 O OE2 . GLU A 71 ? 0.9151 1.0108 0.8381 0.0147 0.0660 -0.0179 73 GLU A OE2
564 N N . ARG A 72 ? 0.1874 0.2965 0.1195 0.0154 0.0781 -0.0091 74 ARG A N
565 C CA . ARG A 72 ? 0.1817 0.2930 0.1103 0.0146 0.0787 -0.0064 74 ARG A CA
566 C C . ARG A 72 ? 0.2155 0.3304 0.1408 0.0150 0.0820 -0.0061 74 ARG A C
567 O O . ARG A 72 ? 0.2268 0.3431 0.1467 0.0148 0.0818 -0.0055 74 ARG A O
568 C CB . ARG A 72 ? 0.1883 0.2996 0.1197 0.0135 0.0785 -0.0026 74 ARG A CB
569 C CG . ARG A 72 ? 0.2441 0.3541 0.1780 0.0120 0.0755 -0.0029 74 ARG A CG
570 C CD . ARG A 72 ? 0.2658 0.3752 0.1961 0.0112 0.0725 -0.0046 74 ARG A CD
571 N NE . ARG A 72 ? 0.3227 0.4350 0.2495 0.0119 0.0722 -0.0034 74 ARG A NE
572 C CZ . ARG A 72 ? 0.5001 0.6135 0.4242 0.0110 0.0694 -0.0043 74 ARG A CZ
573 N NH1 . ARG A 72 ? 0.3529 0.4642 0.2771 0.0089 0.0668 -0.0064 74 ARG A NH1
574 N NH2 . ARG A 72 ? 0.3928 0.5088 0.3137 0.0120 0.0689 -0.0030 74 ARG A NH2
575 N N . TRP A 73 ? 0.1748 0.2918 0.1030 0.0151 0.0850 -0.0066 75 TRP A N
576 C CA . TRP A 73 ? 0.1899 0.3115 0.1148 0.0142 0.0887 -0.0062 75 TRP A CA
577 C C . TRP A 73 ? 0.2296 0.3550 0.1504 0.0154 0.0890 -0.0107 75 TRP A C
578 O O . TRP A 73 ? 0.2200 0.3486 0.1347 0.0140 0.0906 -0.0096 75 TRP A O
579 C CB . TRP A 73 ? 0.1774 0.3015 0.1073 0.0137 0.0916 -0.0066 75 TRP A CB
580 C CG . TRP A 73 ? 0.1903 0.3200 0.1176 0.0114 0.0957 -0.0059 75 TRP A CG
581 C CD1 . TRP A 73 ? 0.2190 0.3502 0.1389 0.0090 0.0971 -0.0034 75 TRP A CD1
582 C CD2 . TRP A 73 ? 0.1881 0.3230 0.1198 0.0104 0.0989 -0.0075 75 TRP A CD2
583 N NE1 . TRP A 73 ? 0.2181 0.3550 0.1371 0.0059 0.1012 -0.0029 75 TRP A NE1
584 C CE2 . TRP A 73 ? 0.2314 0.3712 0.1581 0.0067 0.1025 -0.0057 75 TRP A CE2
585 C CE3 . TRP A 73 ? 0.1925 0.3283 0.1317 0.0118 0.0989 -0.0099 75 TRP A CE3
586 C CZ2 . TRP A 73 ? 0.2306 0.3777 0.1600 0.0042 0.1065 -0.0069 75 TRP A CZ2
587 C CZ3 . TRP A 73 ? 0.2045 0.3473 0.1468 0.0102 0.1024 -0.0114 75 TRP A CZ3
588 C CH2 . TRP A 73 ? 0.2173 0.3662 0.1551 0.0062 0.1064 -0.0100 75 TRP A CH2
589 N N . LYS A 74 ? 0.1910 0.3157 0.1148 0.0180 0.0872 -0.0159 76 LYS A N
590 C CA . LYS A 74 ? 0.2091 0.3369 0.1298 0.0201 0.0868 -0.0217 76 LYS A CA
591 C C . LYS A 74 ? 0.2367 0.3628 0.1507 0.0192 0.0847 -0.0207 76 LYS A C
592 O O . LYS A 74 ? 0.2119 0.3430 0.1204 0.0190 0.0864 -0.0224 76 LYS A O
593 C CB . LYS A 74 ? 0.2375 0.3613 0.1625 0.0234 0.0834 -0.0268 76 LYS A CB
594 C CG . LYS A 74 ? 0.3158 0.4417 0.2382 0.0265 0.0821 -0.0339 76 LYS A CG
595 C CD . LYS A 74 ? 0.4730 0.5923 0.3989 0.0301 0.0774 -0.0388 76 LYS A CD
596 C CE . LYS A 74 ? 0.6490 0.7706 0.5725 0.0338 0.0760 -0.0467 76 LYS A CE
597 N NZ . LYS A 74 ? 0.8102 0.9245 0.7371 0.0382 0.0708 -0.0521 76 LYS A NZ
598 N N . ARG A 75 ? 0.2245 0.3446 0.1389 0.0184 0.0812 -0.0179 77 ARG A N
599 C CA . ARG A 75 ? 0.2366 0.3557 0.1456 0.0175 0.0788 -0.0167 77 ARG A CA
600 C C . ARG A 75 ? 0.2605 0.3833 0.1641 0.0158 0.0811 -0.0125 77 ARG A C
601 O O . ARG A 75 ? 0.2552 0.3805 0.1523 0.0156 0.0807 -0.0137 77 ARG A O
602 C CB . ARG A 75 ? 0.2279 0.3420 0.1397 0.0163 0.0752 -0.0143 77 ARG A CB
603 C CG . ARG A 75 ? 0.4416 0.5559 0.3491 0.0153 0.0723 -0.0134 77 ARG A CG
604 C CD . ARG A 75 ? 0.5512 0.6632 0.4623 0.0136 0.0693 -0.0115 77 ARG A CD
605 N NE . ARG A 75 ? 0.7152 0.8289 0.6229 0.0126 0.0664 -0.0111 77 ARG A NE
606 C CZ . ARG A 75 ? 0.9673 1.0796 0.8754 0.0106 0.0628 -0.0127 77 ARG A CZ
607 N NH1 . ARG A 75 ? 0.8231 0.9308 0.7340 0.0092 0.0615 -0.0143 77 ARG A NH1
608 N NH2 . ARG A 75 ? 0.8330 0.9483 0.7385 0.0097 0.0603 -0.0125 77 ARG A NH2
609 N N . ALA A 76 ? 0.2152 0.3378 0.1207 0.0145 0.0831 -0.0078 78 ALA A N
610 C CA . ALA A 76 ? 0.2140 0.3376 0.1139 0.0126 0.0843 -0.0030 78 ALA A CA
611 C C . ALA A 76 ? 0.2570 0.3863 0.1514 0.0111 0.0881 -0.0044 78 ALA A C
612 O O . ALA A 76 ? 0.2490 0.3795 0.1352 0.0094 0.0881 -0.0019 78 ALA A O
613 C CB . ALA A 76 ? 0.2086 0.3290 0.1122 0.0117 0.0850 0.0017 78 ALA A CB
614 N N . GLN A 77 ? 0.2278 0.3613 0.1263 0.0117 0.0911 -0.0086 79 GLN A N
615 C CA . GLN A 77 ? 0.2239 0.3657 0.1183 0.0103 0.0951 -0.0115 79 GLN A CA
616 C C . GLN A 77 ? 0.2554 0.4005 0.1438 0.0115 0.0939 -0.0160 79 GLN A C
617 O O . GLN A 77 ? 0.2449 0.3954 0.1255 0.0090 0.0961 -0.0153 79 GLN A O
618 C CB . GLN A 77 ? 0.2222 0.3691 0.1239 0.0118 0.0978 -0.0166 79 GLN A CB
619 C CG . GLN A 77 ? 0.2366 0.3834 0.1428 0.0094 0.1003 -0.0127 79 GLN A CG
620 C CD . GLN A 77 ? 0.2735 0.4263 0.1874 0.0113 0.1023 -0.0182 79 GLN A CD
621 O OE1 . GLN A 77 ? 0.2599 0.4126 0.1778 0.0156 0.1001 -0.0240 79 GLN A OE1
622 N NE2 . GLN A 77 ? 0.2092 0.3673 0.1247 0.0081 0.1063 -0.0167 79 GLN A NE2
623 N N . ARG A 78 ? 0.2398 0.3814 0.1313 0.0149 0.0902 -0.0204 80 ARG A N
624 C CA . ARG A 78 ? 0.2628 0.4064 0.1488 0.0163 0.0884 -0.0254 80 ARG A CA
625 C C . ARG A 78 ? 0.2908 0.4328 0.1687 0.0140 0.0866 -0.0205 80 ARG A C
626 O O . ARG A 78 ? 0.2751 0.4223 0.1452 0.0131 0.0874 -0.0225 80 ARG A O
627 C CB . ARG A 78 ? 0.2705 0.4079 0.1611 0.0196 0.0839 -0.0301 80 ARG A CB
628 C CG . ARG A 78 ? 0.4197 0.5577 0.3174 0.0228 0.0844 -0.0359 80 ARG A CG
629 C CD . ARG A 78 ? 0.5987 0.7289 0.4985 0.0256 0.0790 -0.0405 80 ARG A CD
630 N NE . ARG A 78 ? 0.8464 0.9788 0.7410 0.0275 0.0775 -0.0469 80 ARG A NE
631 C CZ . ARG A 78 ? 1.0894 1.2144 0.9836 0.0294 0.0724 -0.0513 80 ARG A CZ
632 N NH1 . ARG A 78 ? 0.9810 1.0961 0.8793 0.0291 0.0683 -0.0494 80 ARG A NH1
633 N NH2 . ARG A 78 ? 0.8658 0.9931 0.7551 0.0311 0.0712 -0.0577 80 ARG A NH2
634 N N . GLU A 79 ? 0.2612 0.3968 0.1408 0.0133 0.0839 -0.0146 81 GLU A N
635 C CA . GLU A 79 ? 0.2741 0.4079 0.1473 0.0120 0.0812 -0.0098 81 GLU A CA
636 C C . GLU A 79 ? 0.2809 0.4177 0.1459 0.0089 0.0840 -0.0054 81 GLU A C
637 O O . GLU A 79 ? 0.2878 0.4263 0.1440 0.0077 0.0827 -0.0042 81 GLU A O
638 C CB . GLU A 79 ? 0.2847 0.4126 0.1630 0.0125 0.0779 -0.0053 81 GLU A CB
639 C CG . GLU A 79 ? 0.4787 0.6053 0.3518 0.0124 0.0739 -0.0020 81 GLU A CG
640 C CD . GLU A 79 ? 0.8855 1.0127 0.7580 0.0133 0.0700 -0.0058 81 GLU A CD
641 O OE1 . GLU A 79 ? 0.7482 0.8769 0.6200 0.0138 0.0704 -0.0116 81 GLU A OE1
642 O OE2 . GLU A 79 ? 0.9047 1.0309 0.7772 0.0137 0.0661 -0.0033 81 GLU A OE2
643 N N . GLU A 80 ? 0.2282 0.3658 0.0955 0.0070 0.0877 -0.0030 82 GLU A N
644 C CA . GLU A 80 ? 0.2422 0.3820 0.1014 0.0027 0.0905 0.0017 82 GLU A CA
645 C C . GLU A 80 ? 0.2976 0.4464 0.1489 0.0009 0.0934 -0.0024 82 GLU A C
646 O O . GLU A 80 ? 0.3151 0.4649 0.1558 -0.0024 0.0932 0.0015 82 GLU A O
647 C CB . GLU A 80 ? 0.2665 0.4067 0.1307 0.0006 0.0943 0.0037 82 GLU A CB
648 C CG . GLU A 80 ? 0.3678 0.5055 0.2239 -0.0045 0.0955 0.0110 82 GLU A CG
649 C CD . GLU A 80 ? 0.4990 0.6259 0.3531 -0.0039 0.0905 0.0180 82 GLU A CD
650 O OE1 . GLU A 80 ? 0.3949 0.5175 0.2562 0.0003 0.0869 0.0170 82 GLU A OE1
651 O OE2 . GLU A 80 ? 0.4018 0.5245 0.2472 -0.0079 0.0899 0.0243 82 GLU A OE2
652 N N . ARG A 81 ? 0.2651 0.4207 0.1214 0.0032 0.0957 -0.0105 83 ARG A N
653 C CA . ARG A 81 ? 0.2766 0.4426 0.1267 0.0024 0.0986 -0.0164 83 ARG A CA
654 C C . ARG A 81 ? 0.3178 0.4825 0.1608 0.0036 0.0947 -0.0178 83 ARG A C
655 O O . ARG A 81 ? 0.3180 0.4892 0.1510 0.0009 0.0963 -0.0184 83 ARG A O
656 C CB . ARG A 81 ? 0.3140 0.4867 0.1724 0.0060 0.1009 -0.0257 83 ARG A CB
657 C CG . ARG A 81 ? 0.3350 0.5134 0.1993 0.0044 0.1056 -0.0259 83 ARG A CG
658 C CD . ARG A 81 ? 0.2737 0.4617 0.1446 0.0082 0.1078 -0.0363 83 ARG A CD
659 N NE . ARG A 81 ? 0.4785 0.6586 0.3591 0.0139 0.1038 -0.0396 83 ARG A NE
660 C CZ . ARG A 81 ? 0.5211 0.6977 0.4030 0.0186 0.0998 -0.0458 83 ARG A CZ
661 N NH1 . ARG A 81 ? 0.4066 0.5878 0.2814 0.0191 0.0995 -0.0504 83 ARG A NH1
662 N NH2 . ARG A 81 ? 0.4161 0.5842 0.3058 0.0225 0.0959 -0.0476 83 ARG A NH2
663 N N . LEU A 82 ? 0.2925 0.4496 0.1402 0.0071 0.0897 -0.0184 84 LEU A N
664 C CA . LEU A 82 ? 0.3187 0.4746 0.1608 0.0082 0.0855 -0.0203 84 LEU A CA
665 C C . LEU A 82 ? 0.3733 0.5277 0.2049 0.0050 0.0837 -0.0130 84 LEU A C
666 O O . LEU A 82 ? 0.3834 0.5417 0.2061 0.0041 0.0827 -0.0147 84 LEU A O
667 C CB . LEU A 82 ? 0.3159 0.4640 0.1658 0.0114 0.0807 -0.0217 84 LEU A CB
668 C CG . LEU A 82 ? 0.3976 0.5445 0.2437 0.0125 0.0760 -0.0248 84 LEU A CG
669 C CD1 . LEU A 82 ? 0.4040 0.5554 0.2486 0.0144 0.0766 -0.0343 84 LEU A CD1
670 C CD2 . LEU A 82 ? 0.4109 0.5505 0.2642 0.0138 0.0714 -0.0237 84 LEU A CD2
671 N N . LYS A 83 ? 0.3217 0.4702 0.1541 0.0034 0.0830 -0.0051 85 LYS A N
672 C CA . LYS A 83 ? 0.3162 0.4605 0.1398 0.0012 0.0800 0.0027 85 LYS A CA
673 C C . LYS A 83 ? 0.3644 0.5117 0.1774 -0.0043 0.0836 0.0074 85 LYS A C
674 O O . LYS A 83 ? 0.3753 0.5181 0.1789 -0.0065 0.0805 0.0140 85 LYS A O
675 C CB . LYS A 83 ? 0.3228 0.4582 0.1534 0.0029 0.0767 0.0082 85 LYS A CB
676 C CG . LYS A 83 ? 0.3473 0.4804 0.1850 0.0069 0.0720 0.0054 85 LYS A CG
677 C CD . LYS A 83 ? 0.4615 0.5881 0.3065 0.0086 0.0692 0.0098 85 LYS A CD
678 C CE . LYS A 83 ? 0.6702 0.7965 0.5212 0.0115 0.0646 0.0073 85 LYS A CE
679 N NZ . LYS A 83 ? 0.7537 0.8759 0.6129 0.0134 0.0625 0.0103 85 LYS A NZ
680 N N . ALA A 84 ? 0.3209 0.4758 0.1351 -0.0067 0.0897 0.0040 86 ALA A N
681 C CA . ALA A 84 ? 0.3362 0.4953 0.1402 -0.0132 0.0937 0.0084 86 ALA A CA
682 C C . ALA A 84 ? 0.3528 0.5201 0.1443 -0.0158 0.0944 0.0061 86 ALA A C
683 O O . ALA A 84 ? 0.4139 0.5864 0.2075 -0.0121 0.0938 -0.0018 86 ALA A O
684 C CB . ALA A 84 ? 0.3455 0.5122 0.1562 -0.0150 0.1001 0.0047 86 ALA A CB
685 O OXT . ALA A 84 ? 0.4915 0.6599 0.2706 -0.0221 0.0957 0.0119 86 ALA A OXT
#
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 GLY 1 0 0 GLY GLY A . n
A 1 2 MSE 2 4 4 MSE MSE A . n
A 1 3 GLU 3 5 5 GLU GLU A . n
A 1 4 GLY 4 6 6 GLY GLY A . n
A 1 5 PRO 5 7 7 PRO PRO A . n
A 1 6 LEU 6 8 8 LEU LEU A . n
A 1 7 ASN 7 9 9 ASN ASN A . n
A 1 8 LEU 8 10 10 LEU LEU A . n
A 1 9 ALA 9 11 11 ALA ALA A . n
A 1 10 HIS 10 12 12 HIS HIS A . n
A 1 11 GLN 11 13 13 GLN GLN A . n
A 1 12 GLN 12 14 14 GLN GLN A . n
A 1 13 SER 13 15 15 SER SER A . n
A 1 14 ARG 14 16 16 ARG ARG A . n
A 1 15 ARG 15 17 17 ARG ARG A . n
A 1 16 ALA 16 18 18 ALA ALA A . n
A 1 17 ASP 17 19 19 ASP ASP A . n
A 1 18 ARG 18 20 20 ARG ARG A . n
A 1 19 LEU 19 21 21 LEU LEU A . n
A 1 20 LEU 20 22 22 LEU LEU A . n
A 1 21 ALA 21 23 23 ALA ALA A . n
A 1 22 ALA 22 24 24 ALA ALA A . n
A 1 23 GLY 23 25 25 GLY GLY A . n
A 1 24 LYS 24 26 26 LYS LYS A . n
A 1 25 TYR 25 27 27 TYR TYR A . n
A 1 26 GLU 26 28 28 GLU GLU A . n
A 1 27 GLU 27 29 29 GLU GLU A . n
A 1 28 ALA 28 30 30 ALA ALA A . n
A 1 29 ILE 29 31 31 ILE ILE A . n
A 1 30 SER 30 32 32 SER SER A . n
A 1 31 CYS 31 33 33 CYS CYS A . n
A 1 32 HIS 32 34 34 HIS HIS A . n
A 1 33 LYS 33 35 35 LYS LYS A . n
A 1 34 LYS 34 36 36 LYS LYS A . n
A 1 35 ALA 35 37 37 ALA ALA A . n
A 1 36 ALA 36 38 38 ALA ALA A . n
A 1 37 ALA 37 39 39 ALA ALA A . n
A 1 38 TYR 38 40 40 TYR TYR A . n
A 1 39 LEU 39 41 41 LEU LEU A . n
A 1 40 SER 40 42 42 SER SER A . n
A 1 41 GLU 41 43 43 GLU GLU A . n
A 1 42 ALA 42 44 44 ALA ALA A . n
A 1 43 MSE 43 45 45 MSE MSE A . n
A 1 44 LYS 44 46 46 LYS LYS A . n
A 1 45 LEU 45 47 47 LEU LEU A . n
A 1 46 THR 46 48 48 THR THR A . n
A 1 47 GLN 47 49 49 GLN GLN A . n
A 1 48 SER 48 50 50 SER SER A . n
A 1 49 GLU 49 51 51 GLU GLU A . n
A 1 50 GLN 50 52 52 GLN GLN A . n
A 1 51 ALA 51 53 53 ALA ALA A . n
A 1 52 HIS 52 54 54 HIS HIS A . n
A 1 53 LEU 53 55 55 LEU LEU A . n
A 1 54 SER 54 56 56 SER SER A . n
A 1 55 LEU 55 57 57 LEU LEU A . n
A 1 56 GLU 56 58 58 GLU GLU A . n
A 1 57 LEU 57 59 59 LEU LEU A . n
A 1 58 GLN 58 60 60 GLN GLN A . n
A 1 59 ARG 59 61 61 ARG ARG A . n
A 1 60 ASP 60 62 62 ASP ASP A . n
A 1 61 SER 61 63 63 SER SER A . n
A 1 62 HIS 62 64 64 HIS HIS A . n
A 1 63 MSE 63 65 65 MSE MSE A . n
A 1 64 LYS 64 66 66 LYS LYS A . n
A 1 65 GLN 65 67 67 GLN GLN A . n
A 1 66 LEU 66 68 68 LEU LEU A . n
A 1 67 LEU 67 69 69 LEU LEU A . n
A 1 68 LEU 68 70 70 LEU LEU A . n
A 1 69 ILE 69 71 71 ILE ILE A . n
A 1 70 GLN 70 72 72 GLN GLN A . n
A 1 71 GLU 71 73 73 GLU GLU A . n
A 1 72 ARG 72 74 74 ARG ARG A . n
A 1 73 TRP 73 75 75 TRP TRP A . n
A 1 74 LYS 74 76 76 LYS LYS A . n
A 1 75 ARG 75 77 77 ARG ARG A . n
A 1 76 ALA 76 78 78 ALA ALA A . n
A 1 77 GLN 77 79 79 GLN GLN A . n
A 1 78 ARG 78 80 80 ARG ARG A . n
A 1 79 GLU 79 81 81 GLU GLU A . n
A 1 80 GLU 80 82 82 GLU GLU A . n
A 1 81 ARG 81 83 83 ARG ARG A . n
A 1 82 LEU 82 84 84 LEU LEU A . n
A 1 83 LYS 83 85 85 LYS LYS A . n
A 1 84 ALA 84 86 86 ALA ALA A . n
#
loop_
_pdbx_SG_project.id
_pdbx_SG_project.project_name
_pdbx_SG_project.full_name_of_center
_pdbx_SG_project.initial_of_center
1 PSI:Biology 'Joint Center for Structural Genomics' JCSG
2 PSI:Biology 'Partnership for Nuclear Receptor Signaling Code Biology' NHRs
#
loop_
_pdbx_nonpoly_scheme.asym_id
_pdbx_nonpoly_scheme.entity_id
_pdbx_nonpoly_scheme.mon_id
_pdbx_nonpoly_scheme.ndb_seq_num
_pdbx_nonpoly_scheme.pdb_seq_num
_pdbx_nonpoly_scheme.auth_seq_num
_pdbx_nonpoly_scheme.pdb_mon_id
_pdbx_nonpoly_scheme.auth_mon_id
_pdbx_nonpoly_scheme.pdb_strand_id
_pdbx_nonpoly_scheme.pdb_ins_code
B 2 SO4 1 401 401 SO4 SO4 A .
C 2 SO4 1 402 402 SO4 SO4 A .
D 3 HOH 1 501 427 HOH HOH A .
D 3 HOH 2 502 425 HOH HOH A .
D 3 HOH 3 503 422 HOH HOH A .
D 3 HOH 4 504 435 HOH HOH A .
D 3 HOH 5 505 433 HOH HOH A .
D 3 HOH 6 506 447 HOH HOH A .
D 3 HOH 7 507 455 HOH HOH A .
D 3 HOH 8 508 436 HOH HOH A .
D 3 HOH 9 509 491 HOH HOH A .
D 3 HOH 10 510 417 HOH HOH A .
D 3 HOH 11 511 463 HOH HOH A .
D 3 HOH 12 512 430 HOH HOH A .
D 3 HOH 13 513 419 HOH HOH A .
D 3 HOH 14 514 453 HOH HOH A .
D 3 HOH 15 515 450 HOH HOH A .
D 3 HOH 16 516 411 HOH HOH A .
D 3 HOH 17 517 449 HOH HOH A .
D 3 HOH 18 518 442 HOH HOH A .
D 3 HOH 19 519 428 HOH HOH A .
D 3 HOH 20 520 467 HOH HOH A .
D 3 HOH 21 521 420 HOH HOH A .
D 3 HOH 22 522 408 HOH HOH A .
D 3 HOH 23 523 434 HOH HOH A .
D 3 HOH 24 524 437 HOH HOH A .
D 3 HOH 25 525 406 HOH HOH A .
D 3 HOH 26 526 403 HOH HOH A .
D 3 HOH 27 527 409 HOH HOH A .
D 3 HOH 28 528 421 HOH HOH A .
D 3 HOH 29 529 487 HOH HOH A .
D 3 HOH 30 530 415 HOH HOH A .
D 3 HOH 31 531 488 HOH HOH A .
D 3 HOH 32 532 446 HOH HOH A .
D 3 HOH 33 533 429 HOH HOH A .
D 3 HOH 34 534 439 HOH HOH A .
D 3 HOH 35 535 457 HOH HOH A .
D 3 HOH 36 536 413 HOH HOH A .
D 3 HOH 37 537 445 HOH HOH A .
D 3 HOH 38 538 464 HOH HOH A .
D 3 HOH 39 539 412 HOH HOH A .
D 3 HOH 40 540 458 HOH HOH A .
D 3 HOH 41 541 424 HOH HOH A .
D 3 HOH 42 542 503 HOH HOH A .
D 3 HOH 43 543 438 HOH HOH A .
D 3 HOH 44 544 461 HOH HOH A .
D 3 HOH 45 545 451 HOH HOH A .
D 3 HOH 46 546 471 HOH HOH A .
D 3 HOH 47 547 462 HOH HOH A .
D 3 HOH 48 548 468 HOH HOH A .
D 3 HOH 49 549 490 HOH HOH A .
D 3 HOH 50 550 497 HOH HOH A .
D 3 HOH 51 551 459 HOH HOH A .
D 3 HOH 52 552 493 HOH HOH A .
D 3 HOH 53 553 452 HOH HOH A .
D 3 HOH 54 554 444 HOH HOH A .
D 3 HOH 55 555 407 HOH HOH A .
D 3 HOH 56 556 431 HOH HOH A .
D 3 HOH 57 557 454 HOH HOH A .
D 3 HOH 58 558 476 HOH HOH A .
D 3 HOH 59 559 469 HOH HOH A .
D 3 HOH 60 560 478 HOH HOH A .
D 3 HOH 61 561 410 HOH HOH A .
D 3 HOH 62 562 480 HOH HOH A .
D 3 HOH 63 563 466 HOH HOH A .
D 3 HOH 64 564 485 HOH HOH A .
D 3 HOH 65 565 423 HOH HOH A .
D 3 HOH 66 566 414 HOH HOH A .
D 3 HOH 67 567 443 HOH HOH A .
D 3 HOH 68 568 492 HOH HOH A .
D 3 HOH 69 569 426 HOH HOH A .
D 3 HOH 70 570 404 HOH HOH A .
D 3 HOH 71 571 473 HOH HOH A .
D 3 HOH 72 572 498 HOH HOH A .
D 3 HOH 73 573 460 HOH HOH A .
D 3 HOH 74 574 405 HOH HOH A .
D 3 HOH 75 575 475 HOH HOH A .
D 3 HOH 76 576 448 HOH HOH A .
D 3 HOH 77 577 440 HOH HOH A .
D 3 HOH 78 578 456 HOH HOH A .
D 3 HOH 79 579 432 HOH HOH A .
D 3 HOH 80 580 484 HOH HOH A .
D 3 HOH 81 581 479 HOH HOH A .
D 3 HOH 82 582 441 HOH HOH A .
D 3 HOH 83 583 416 HOH HOH A .
D 3 HOH 84 584 486 HOH HOH A .
D 3 HOH 85 585 465 HOH HOH A .
D 3 HOH 86 586 504 HOH HOH A .
D 3 HOH 87 587 496 HOH HOH A .
D 3 HOH 88 588 489 HOH HOH A .
D 3 HOH 89 589 495 HOH HOH A .
D 3 HOH 90 590 418 HOH HOH A .
D 3 HOH 91 591 482 HOH HOH A .
D 3 HOH 92 592 477 HOH HOH A .
D 3 HOH 93 593 474 HOH HOH A .
D 3 HOH 94 594 470 HOH HOH A .
D 3 HOH 95 595 502 HOH HOH A .
D 3 HOH 96 596 501 HOH HOH A .
D 3 HOH 97 597 483 HOH HOH A .
D 3 HOH 98 598 500 HOH HOH A .
D 3 HOH 99 599 494 HOH HOH A .
D 3 HOH 100 600 481 HOH HOH A .
D 3 HOH 101 601 472 HOH HOH A .
D 3 HOH 102 602 499 HOH HOH A .
#
loop_
_pdbx_struct_mod_residue.id
_pdbx_struct_mod_residue.label_asym_id
_pdbx_struct_mod_residue.label_comp_id
_pdbx_struct_mod_residue.label_seq_id
_pdbx_struct_mod_residue.auth_asym_id
_pdbx_struct_mod_residue.auth_comp_id
_pdbx_struct_mod_residue.auth_seq_id
_pdbx_struct_mod_residue.PDB_ins_code
_pdbx_struct_mod_residue.parent_comp_id
_pdbx_struct_mod_residue.details
1 A MSE 2 A MSE 4 ? MET 'modified residue'
2 A MSE 43 A MSE 45 ? MET 'modified residue'
3 A MSE 63 A MSE 65 ? MET 'modified residue'
#
loop_
_pdbx_struct_assembly.id
_pdbx_struct_assembly.details
_pdbx_struct_assembly.method_details
_pdbx_struct_assembly.oligomeric_details
_pdbx_struct_assembly.oligomeric_count
1 author_defined_assembly ? monomeric 1
2 software_defined_assembly PISA dimeric 2
#
loop_
_pdbx_struct_assembly_gen.assembly_id
_pdbx_struct_assembly_gen.oper_expression
_pdbx_struct_assembly_gen.asym_id_list
1 1 A,B,C,D
2 1,2 A,B,C,D
#
loop_
_pdbx_struct_assembly_prop.biol_id
_pdbx_struct_assembly_prop.type
_pdbx_struct_assembly_prop.value
_pdbx_struct_assembly_prop.details
2 'ABSA (A^2)' 2680 ?
2 MORE -46 ?
2 'SSA (A^2)' 10210 ?
#
loop_
_pdbx_struct_oper_list.id
_pdbx_struct_oper_list.type
_pdbx_struct_oper_list.name
_pdbx_struct_oper_list.symmetry_operation
_pdbx_struct_oper_list.matrix[1][1]
_pdbx_struct_oper_list.matrix[1][2]
_pdbx_struct_oper_list.matrix[1][3]
_pdbx_struct_oper_list.vector[1]
_pdbx_struct_oper_list.matrix[2][1]
_pdbx_struct_oper_list.matrix[2][2]
_pdbx_struct_oper_list.matrix[2][3]
_pdbx_struct_oper_list.vector[2]
_pdbx_struct_oper_list.matrix[3][1]
_pdbx_struct_oper_list.matrix[3][2]
_pdbx_struct_oper_list.matrix[3][3]
_pdbx_struct_oper_list.vector[3]
1 'identity operation' 1_555 x,y,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000
0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000
2 'crystal symmetry operation' 2_555 -x,y,-z -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000
0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000
#
loop_
_pdbx_struct_special_symmetry.id
_pdbx_struct_special_symmetry.PDB_model_num
_pdbx_struct_special_symmetry.auth_asym_id
_pdbx_struct_special_symmetry.auth_comp_id
_pdbx_struct_special_symmetry.auth_seq_id
_pdbx_struct_special_symmetry.PDB_ins_code
_pdbx_struct_special_symmetry.label_asym_id
_pdbx_struct_special_symmetry.label_comp_id
_pdbx_struct_special_symmetry.label_seq_id
1 1 A SO4 401 ? B SO4 .
2 1 A HOH 548 ? D HOH .
#
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 2015-05-06
2 'Structure model' 1 1 2017-11-22
3 'Structure model' 1 2 2018-01-24
#
_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 ?
#
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' 'Derived calculations'
2 2 'Structure model' 'Refinement description'
3 2 'Structure model' 'Source and taxonomy'
4 2 'Structure model' 'Structure summary'
5 3 'Structure model' 'Database references'
#
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 2 'Structure model' audit_author
2 2 'Structure model' entity_src_gen
3 2 'Structure model' pdbx_struct_oper_list
4 2 'Structure model' software
5 3 'Structure model' citation_author
#
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 2 'Structure model' '_audit_author.name'
2 2 'Structure model' '_entity_src_gen.pdbx_alt_source_flag'
3 2 'Structure model' '_pdbx_struct_oper_list.symmetry_operation'
4 3 'Structure model' '_citation_author.name'
#
_pdbx_refine_tls.id 1
_pdbx_refine_tls.pdbx_refine_id 'X-RAY DIFFRACTION'
_pdbx_refine_tls.details ?
_pdbx_refine_tls.method refined
_pdbx_refine_tls.origin_x 5.8667
_pdbx_refine_tls.origin_y 5.6877
_pdbx_refine_tls.origin_z -6.0783
_pdbx_refine_tls.T[1][1] -0.0469
_pdbx_refine_tls.T[1][1]_esd ?
_pdbx_refine_tls.T[1][2] 0.0081
_pdbx_refine_tls.T[1][2]_esd ?
_pdbx_refine_tls.T[1][3] 0.0891
_pdbx_refine_tls.T[1][3]_esd ?
_pdbx_refine_tls.T[2][2] 0.0666
_pdbx_refine_tls.T[2][2]_esd ?
_pdbx_refine_tls.T[2][3] 0.0008
_pdbx_refine_tls.T[2][3]_esd ?
_pdbx_refine_tls.T[3][3] -0.0762
_pdbx_refine_tls.T[3][3]_esd ?
_pdbx_refine_tls.L[1][1] 0.7284
_pdbx_refine_tls.L[1][1]_esd ?
_pdbx_refine_tls.L[1][2] 0.2111
_pdbx_refine_tls.L[1][2]_esd ?
_pdbx_refine_tls.L[1][3] 0.4411
_pdbx_refine_tls.L[1][3]_esd ?
_pdbx_refine_tls.L[2][2] 0.4439
_pdbx_refine_tls.L[2][2]_esd ?
_pdbx_refine_tls.L[2][3] 0.3387
_pdbx_refine_tls.L[2][3]_esd ?
_pdbx_refine_tls.L[3][3] 1.0412
_pdbx_refine_tls.L[3][3]_esd ?
_pdbx_refine_tls.S[1][1] 0.0285
_pdbx_refine_tls.S[1][1]_esd ?
_pdbx_refine_tls.S[1][2] 0.0443
_pdbx_refine_tls.S[1][2]_esd ?
_pdbx_refine_tls.S[1][3] 0.0377
_pdbx_refine_tls.S[1][3]_esd ?
_pdbx_refine_tls.S[2][1] -0.0622
_pdbx_refine_tls.S[2][1]_esd ?
_pdbx_refine_tls.S[2][2] 0.0025
_pdbx_refine_tls.S[2][2]_esd ?
_pdbx_refine_tls.S[2][3] -0.0372
_pdbx_refine_tls.S[2][3]_esd ?
_pdbx_refine_tls.S[3][1] -0.0164
_pdbx_refine_tls.S[3][1]_esd ?
_pdbx_refine_tls.S[3][2] 0.0212
_pdbx_refine_tls.S[3][2]_esd ?
_pdbx_refine_tls.S[3][3] -0.0310
_pdbx_refine_tls.S[3][3]_esd ?
#
_pdbx_refine_tls_group.id 1
_pdbx_refine_tls_group.pdbx_refine_id 'X-RAY DIFFRACTION'
_pdbx_refine_tls_group.refine_tls_id 1
_pdbx_refine_tls_group.beg_label_asym_id ?
_pdbx_refine_tls_group.beg_label_seq_id ?
_pdbx_refine_tls_group.beg_auth_asym_id A
_pdbx_refine_tls_group.beg_auth_seq_id 0
_pdbx_refine_tls_group.end_label_asym_id ?
_pdbx_refine_tls_group.end_label_seq_id ?
_pdbx_refine_tls_group.end_auth_asym_id A
_pdbx_refine_tls_group.end_auth_seq_id 86
_pdbx_refine_tls_group.selection ?
_pdbx_refine_tls_group.selection_details '{A|0 - 86}'
#
_phasing.method MAD
#
loop_
_software.citation_id
_software.classification
_software.compiler_name
_software.compiler_version
_software.contact_author
_software.contact_author_email
_software.date
_software.description
_software.dependencies
_software.hardware
_software.language
_software.location
_software.mods
_software.name
_software.os
_software.os_version
_software.type
_software.version
_software.pdbx_ordinal
? 'data extraction' ? ? ? ? ? ? ? ? ? ? ? PDB_EXTRACT ? ? ? 3.10 1
? phasing ? ? ? ? ? ? ? ? ? ? ? SOLVE ? ? ? . 2
? 'data scaling' ? ? ? ? ? ? ? ? ? ? ? XSCALE ? ? ? 'November 3, 2014 BUILT=20141118' 3
? refinement ? ? ? ? ? ? ? ? ? ? ? BUSTER-TNT ? ? ? 2.10.2 4
? refinement ? ? ? ? ? ? ? ? ? ? ? BUSTER ? ? ? 2.10.2 5
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS ? ? ? . 6
#
_pdbx_entry_details.compound_details ?
_pdbx_entry_details.entry_id 4ZEY
_pdbx_entry_details.nonpolymer_details ?
_pdbx_entry_details.sequence_details
;THE CONSTRUCT (4-86) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
;
_pdbx_entry_details.source_details ?
#
_pdbx_validate_torsion.id 1
_pdbx_validate_torsion.PDB_model_num 1
_pdbx_validate_torsion.auth_comp_id MSE
_pdbx_validate_torsion.auth_asym_id A
_pdbx_validate_torsion.auth_seq_id 4
_pdbx_validate_torsion.PDB_ins_code ?
_pdbx_validate_torsion.label_alt_id ?
_pdbx_validate_torsion.phi -37.68
_pdbx_validate_torsion.psi 144.07
#
loop_
_pdbx_entity_nonpoly.entity_id
_pdbx_entity_nonpoly.name
_pdbx_entity_nonpoly.comp_id
2 'SULFATE ION' SO4
3 water HOH
#
tests/test_data/mmcifs/5kc1.cif 0 → 100644
View file @ 13f8f163
This source diff could not be displayed because it is too large. You can view the blob instead.
tests/test_data/short.fasta 0 → 100644
View file @ 13f8f163
>query
MAAHKGAEHHHKAAEHHEQAAKHHHAAAEHHEKGEHEQAAHHADTAYAHHKHAEEHAAQAAKHDAEHHAPKPH
tests/test_data_pipeline.py 0 → 100644
View file @ 13f8f163
# Copyright 2021 AlQuraishi Laboratory
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import pickle
import shutil
import torch
import numpy as np
import unittest
from openfold.data.data_pipeline import DataPipeline
from openfold.data.templates import TemplateHitFeaturizer
from openfold.model.embedders import (
InputEmbedder,
RecyclingEmbedder,
TemplateAngleEmbedder,
TemplatePairEmbedder,
)
import tests.compare_utils as compare_utils
if compare_utils.alphafold_is_installed():
alphafold = compare_utils.import_alphafold()
import jax
import haiku as hk
class TestDataPipeline(unittest.TestCase):
@compare_utils.skip_unless_alphafold_installed()
def test_fasta_compare(self):
# AlphaFold runs the alignments and feature processing at the same
# time, taking forever. As such, we precompute AlphaFold's features
# using scripts/generate_alphafold_feature_dict.py and the default
# databases.
with open("tests/test_data/alphafold_feature_dict.pickle", "rb") as fp:
alphafold_feature_dict = pickle.load(fp)
template_featurizer = TemplateHitFeaturizer(
mmcif_dir="tests/test_data/mmcifs",
max_template_date="2021-12-20",
max_hits=20,
kalign_binary_path=shutil.which("kalign"),
_zero_center_positions=False,
)
data_pipeline = DataPipeline(
template_featurizer=template_featurizer,
)
openfold_feature_dict = data_pipeline.process_fasta(
"tests/test_data/short.fasta",
"tests/test_data/alignments"
)
openfold_feature_dict["template_all_atom_masks"] = openfold_feature_dict["template_all_atom_mask"]
checked = []
# AlphaFold and OpenFold process their MSAs in slightly different
# orders, which we compensate for below.
m_a = alphafold_feature_dict["msa"]
m_o = openfold_feature_dict["msa"]
# The first row of both MSAs should be the same, no matter what
self.assertTrue(np.all(m_a[0, :] == m_o[0, :]))
# Each row of each MSA should appear exactly once somewhere in its
# counterpart
matching_rows = np.all((m_a[:, None, ...] == m_o[None, :, ...]), axis=-1)
self.assertTrue(
np.all(
np.sum(matching_rows, axis=-1) == 1
)
)
checked.append("msa")
# The corresponding rows of the deletion matrix should also be equal
matching_idx = np.argmax(matching_rows, axis=-1)
rearranged_o_dmi = openfold_feature_dict["deletion_matrix_int"]
rearranged_o_dmi = rearranged_o_dmi[matching_idx, :]
self.assertTrue(
np.all(
alphafold_feature_dict["deletion_matrix_int"] ==
rearranged_o_dmi
)
)
checked.append("deletion_matrix_int")
# Remaining features have to be precisely equal
for k, v in alphafold_feature_dict.items():
self.assertTrue(
k in checked or np.all(v == openfold_feature_dict[k])
)
if __name__ == "__main__":
unittest.main()
tests/test_data_transforms.py 0 → 100644
View file @ 13f8f163
import copy
import gzip
import os
import pickle
import numpy as np
import torch
import unittest
from openfold.data.data_transforms import make_seq_mask, add_distillation_flag, make_all_atom_aatype, fix_templates_aatype, \
correct_msa_restypes, squeeze_features, randomly_replace_msa_with_unknown, MSA_FEATURE_NAMES, sample_msa, \
crop_extra_msa, delete_extra_msa, nearest_neighbor_clusters, make_msa_mask, make_hhblits_profile, make_masked_msa, \
make_msa_feat, crop_templates, make_atom14_masks
from tests.config import config
class TestDataTransforms(unittest.TestCase):
def test_make_seq_mask(self):
seq = torch.tensor([range(20)], dtype=torch.int64).transpose(0,1)
seq_one_hot = torch.FloatTensor(seq.shape[0], 20).zero_()
seq_one_hot.scatter_(1, seq, 1)
protein_aatype = seq_one_hot.clone().detach()
protein = {'aatype': protein_aatype}
protein = make_seq_mask(protein)
assert 'seq_mask' in protein
assert protein['seq_mask'].shape == torch.Size((seq.shape[0], 20))
def test_add_distillation_flag(self):
protein = {}
protein = add_distillation_flag.__wrapped__(protein, True)
assert 'is_distillation' in protein
assert protein['is_distillation'] is True
def test_make_all_atom_aatype(self):
seq = torch.tensor([range(20)], dtype=torch.int64).transpose(0, 1)
seq_one_hot = torch.FloatTensor(seq.shape[0], 20).zero_()
seq_one_hot.scatter_(1, seq, 1)
protein_aatype = seq_one_hot.clone().detach()
protein = {'aatype': protein_aatype}
protein = make_all_atom_aatype(protein)
assert 'all_atom_aatype' in protein
assert protein['all_atom_aatype'].shape == protein['aatype'].shape
def test_fix_templates_aatype(self):
template_seq = torch.tensor(list(range(20))*2, dtype=torch.int64)
template_seq = template_seq.unsqueeze(0).transpose(0, 1)
template_seq_one_hot = torch.FloatTensor(template_seq.shape[0], 20).zero_()
template_seq_one_hot.scatter_(1, template_seq, 1)
template_aatype = template_seq_one_hot.clone().detach().unsqueeze(0)
protein = {'template_aatype': template_aatype, 'aatype': template_aatype}
protein = fix_templates_aatype(protein)
template_seq_ours = torch.tensor([[0, 4, 3, 6, 13, 7, 8, 9, 11, 10, 12, 2, 14, 5, 1, 15, 16, 19, 17, 18]*2])
assert torch.all(torch.eq(protein['template_aatype'], template_seq_ours))
def test_correct_msa_restypes(self):
with open("tests/test_data/features.pkl", 'rb') as file:
features = pickle.load(file)
protein = {'msa': torch.tensor(features['msa'], dtype=torch.int64)}
protein = correct_msa_restypes(protein)
assert torch.all(torch.eq(torch.tensor(features['msa'].shape), torch.tensor(protein['msa'].shape)))
def test_squeeze_features(self):
with open("tests/test_data/features.pkl", "rb") as file:
features = pickle.load(file)
features_list = [
'domain_name', 'msa', 'num_alignments', 'seq_length', 'sequence',
'superfamily', 'deletion_matrix', 'resolution',
'between_segment_residues', 'residue_index', 'template_all_atom_mask']
protein = {'aatype': torch.tensor(features['aatype'])}
for k in features_list:
if k in features:
if k in ['domain_name', 'sequence']:
protein[k] = np.expand_dims(features[k], -1)
else:
protein[k] = torch.tensor(features[k]).unsqueeze(-1)
for k in ['seq_length', 'num_alignments']:
if k in protein:
protein[k] = protein[k].clone().detach().unsqueeze(0)
protein_squeezed = squeeze_features(protein)
for k in features_list:
if k in protein:
assert protein_squeezed[k].shape == features[k].shape
def test_randomly_replace_msa_with_unknown(self):
with open('tests/test_data/features.pkl', 'rb') as file:
features = pickle.load(file)
protein = {'msa': torch.tensor(features['msa']),
'aatype': torch.argmax(torch.tensor(features['aatype']), dim=1)}
replace_proportion = 0.15
x_idx = 20
protein = randomly_replace_msa_with_unknown.__wrapped__(protein, replace_proportion)
unknown_proportion_in_msa = torch.bincount(protein['msa'].flatten()) / torch.numel(protein['msa'])
unknown_proportion_in_seq = torch.bincount(protein['aatype'].flatten()) / torch.numel(protein['aatype'])
def test_sample_msa(self):
with open('tests/test_data/features.pkl', 'rb') as file:
features = pickle.load(file)
max_seq = 1000
keep_extra = True
protein = {}
for k in MSA_FEATURE_NAMES:
if k in features:
protein[k] = torch.tensor(features[k])
protein_processed = sample_msa.__wrapped__(protein.copy(), max_seq, keep_extra)
for k in MSA_FEATURE_NAMES:
if k in protein and keep_extra:
assert protein_processed[k].shape[0] == min(protein[k].shape[0], max_seq)
assert 'extra_'+k in protein_processed
assert protein_processed['extra_'+k].shape[0] == protein[k].shape[0] - min(protein[k].shape[0], max_seq)
def test_crop_extra_msa(self):
with open('tests/test_data/features.pkl', 'rb') as file:
features = pickle.load(file)
max_extra_msa = 10
protein = {'extra_msa': torch.tensor(features['msa'])}
num_seq = protein["extra_msa"].shape[0]
protein = crop_extra_msa.__wrapped__(protein, max_extra_msa)
for k in MSA_FEATURE_NAMES:
if "extra_" + k in protein:
assert protein["extra_" + k].shape[0] == min(max_extra_msa, num_seq)
def test_delete_extra_msa(self):
protein = {'extra_msa': torch.rand((512, 100, 23))}
extra_msa_has_deletion_shape = list(protein['extra_msa'].shape)
extra_msa_has_deletion_shape[2] = 1
protein['extra_deletion_matrix'] = torch.rand(extra_msa_has_deletion_shape)
protein = delete_extra_msa(protein)
for k in MSA_FEATURE_NAMES:
assert 'extra_' + k not in protein
assert 'extra_msa' not in protein
def test_nearest_neighbor_clusters(self):
with gzip.open('tests/test_data/sample_feats.pickle.gz', 'rb') as f:
features = pickle.load(f)
protein = {'msa': torch.tensor(features['true_msa'][0], dtype=torch.int64),
'msa_mask': torch.tensor(features['msa_mask'][0], dtype=torch.int64),
'extra_msa': torch.tensor(features['extra_msa'][0], dtype=torch.int64),
'extra_msa_mask': torch.tensor(features['extra_msa_mask'][0], dtype=torch.int64)}
protein = nearest_neighbor_clusters.__wrapped__(protein, 0)
assert 'extra_cluster_assignment' in protein
def test_make_msa_mask(self):
with open('tests/test_data/features.pkl', 'rb') as file:
features = pickle.load(file)
msa_mat = torch.tensor(features['msa'])
protein = {'msa': msa_mat}
protein = make_msa_mask(protein)
assert 'msa_row_mask' in protein
assert protein['msa_row_mask'].shape[0] == msa_mat.shape[0]
def test_make_hhblits_profile(self):
with open('tests/test_data/features.pkl', 'rb') as file:
features = pickle.load(file)
protein = {'msa': torch.tensor(features['msa'], dtype=torch.int64)}
protein = make_hhblits_profile(protein)
assert 'hhblits_profile' in protein
assert protein['hhblits_profile'].shape == torch.Size((protein['msa'].shape[1], 22))
def test_make_masked_msa(self):
with open('tests/test_data/features.pkl', 'rb') as file:
features = pickle.load(file)
protein = {
'msa': torch.tensor(features['msa'], dtype=torch.int64),
'aatype': torch.tensor(features['aatype'], dtype=torch.int64),
}
protein = make_hhblits_profile(protein)
masked_msa_config = config.data.common.masked_msa
protein = make_masked_msa.__wrapped__(protein, masked_msa_config, replace_fraction=0.15)
assert 'bert_mask' in protein
assert 'true_msa' in protein
assert 'msa' in protein
assert protein['bert_mask'].sum() >= 0
assert torch.all(torch.eq(
protein['true_msa'] * (1-protein['bert_mask']), protein['msa'] * (1-protein['bert_mask'])))
def test_make_msa_feat(self):
with open('tests/test_data/features.pkl', 'rb') as file:
features = pickle.load(file)
protein = {'between_segment_residues': torch.tensor(features['between_segment_residues']),
'msa': torch.tensor(features['msa'], dtype=torch.int64),
'deletion_matrix': torch.tensor(features['deletion_matrix_int']),
'aatype': torch.argmax(torch.tensor(features['aatype']), dim=1)}
protein = make_msa_feat.__wrapped__(protein)
assert 'msa_feat' in protein
assert 'target_feat' in protein
assert protein['target_feat'].shape == torch.Size((protein['msa'].shape[1], 22))
assert protein['msa_feat'].shape == torch.Size((*protein['msa'].shape, 25))
def test_crop_templates(self):
with gzip.open('tests/test_data/sample_feats.pickle.gz', 'rb') as f:
features = pickle.load(f)
protein = {'template_aatype': torch.tensor(features['true_msa'][0]),
'template_all_atom_masks': torch.tensor(features['msa_mask'][0])}
max_templates = 2
protein = crop_templates.__wrapped__(protein, max_templates)
assert protein['template_aatype'].shape[0] == max_templates
assert protein['template_all_atom_masks'].shape[0] == max_templates
def test_make_atom14_masks(self):
with gzip.open('tests/test_data/sample_feats.pickle.gz', 'rb') as file:
features = pickle.load(file)
protein = {'aatype': torch.tensor(features['aatype'][0])}
protein = make_atom14_masks(protein)
assert 'atom14_atom_exists' in protein
assert 'residx_atom14_to_atom37' in protein
assert 'residx_atom37_to_atom14' in protein
assert 'atom37_atom_exists' in protein
if __name__ == '__main__':
unittest.main()
tests/test_embedders.py 0 → 100644
View file @ 13f8f163
# Copyright 2021 AlQuraishi Laboratory
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import torch
import numpy as np
import unittest
from openfold.model.embedders import (
InputEmbedder,
RecyclingEmbedder,
TemplateAngleEmbedder,
TemplatePairEmbedder,
)
class TestInputEmbedder(unittest.TestCase):
def test_shape(self):
tf_dim = 2
msa_dim = 3
c_z = 5
c_m = 7
relpos_k = 11
b = 13
n_res = 17
n_clust = 19
tf = torch.rand((b, n_res, tf_dim))
ri = torch.rand((b, n_res))
msa = torch.rand((b, n_clust, n_res, msa_dim))
ie = InputEmbedder(tf_dim, msa_dim, c_z, c_m, relpos_k)
msa_emb, pair_emb = ie(tf, ri, msa)
self.assertTrue(msa_emb.shape == (b, n_clust, n_res, c_m))
self.assertTrue(pair_emb.shape == (b, n_res, n_res, c_z))
class TestRecyclingEmbedder(unittest.TestCase):
def test_shape(self):
batch_size = 2
n = 3
c_z = 5
c_m = 7
min_bin = 0
max_bin = 10
no_bins = 9
re = RecyclingEmbedder(c_m, c_z, min_bin, max_bin, no_bins)
m_1 = torch.rand((batch_size, n, c_m))
z = torch.rand((batch_size, n, n, c_z))
x = torch.rand((batch_size, n, 3))
m_1, z = re(m_1, z, x)
self.assertTrue(z.shape == (batch_size, n, n, c_z))
self.assertTrue(m_1.shape == (batch_size, n, c_m))
class TestTemplateAngleEmbedder(unittest.TestCase):
def test_shape(self):
template_angle_dim = 51
c_m = 256
batch_size = 4
n_templ = 4
n_res = 256
tae = TemplateAngleEmbedder(
template_angle_dim,
c_m,
)
x = torch.rand((batch_size, n_templ, n_res, template_angle_dim))
x = tae(x)
self.assertTrue(x.shape == (batch_size, n_templ, n_res, c_m))
class TestTemplatePairEmbedder(unittest.TestCase):
def test_shape(self):
batch_size = 2
n_templ = 3
n_res = 5
template_pair_dim = 7
c_t = 11
tpe = TemplatePairEmbedder(
template_pair_dim,
c_t,
)
x = torch.rand((batch_size, n_templ, n_res, n_res, template_pair_dim))
x = tpe(x)
self.assertTrue(x.shape == (batch_size, n_templ, n_res, n_res, c_t))
if __name__ == "__main__":
unittest.main()
tests/test_evoformer.py 0 → 100644
View file @ 13f8f163
# Copyright 2021 AlQuraishi Laboratory
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import torch
import numpy as np
import unittest
from openfold.model.evoformer import (
MSATransition,
EvoformerStack,
ExtraMSAStack,
)
from openfold.utils.tensor_utils import tree_map
import tests.compare_utils as compare_utils
from tests.config import consts
if compare_utils.alphafold_is_installed():
alphafold = compare_utils.import_alphafold()
import jax
import haiku as hk
class TestEvoformerStack(unittest.TestCase):
def test_shape(self):
batch_size = consts.batch_size
n_seq = consts.n_seq
n_res = consts.n_res
c_m = consts.c_m
c_z = consts.c_z
c_hidden_msa_att = 12
c_hidden_opm = 17
c_hidden_mul = 19
c_hidden_pair_att = 14
c_s = consts.c_s
no_heads_msa = 3
no_heads_pair = 7
no_blocks = 2
transition_n = 2
msa_dropout = 0.15
pair_stack_dropout = 0.25
inf = 1e9
eps = 1e-10
es = EvoformerStack(
c_m,
c_z,
c_hidden_msa_att,
c_hidden_opm,
c_hidden_mul,
c_hidden_pair_att,
c_s,
no_heads_msa,
no_heads_pair,
no_blocks,
transition_n,
msa_dropout,
pair_stack_dropout,
blocks_per_ckpt=None,
inf=inf,
eps=eps,
).eval()
m = torch.rand((batch_size, n_seq, n_res, c_m))
z = torch.rand((batch_size, n_res, n_res, c_z))
msa_mask = torch.randint(0, 2, size=(batch_size, n_seq, n_res))
pair_mask = torch.randint(0, 2, size=(batch_size, n_res, n_res))
shape_m_before = m.shape
shape_z_before = z.shape
m, z, s = es(
m, z, chunk_size=4, msa_mask=msa_mask, pair_mask=pair_mask
)
self.assertTrue(m.shape == shape_m_before)
self.assertTrue(z.shape == shape_z_before)
self.assertTrue(s.shape == (batch_size, n_res, c_s))
@compare_utils.skip_unless_alphafold_installed()
def test_compare(self):
def run_ei(activations, masks):
config = compare_utils.get_alphafold_config()
c_e = config.model.embeddings_and_evoformer.evoformer
ei = alphafold.model.modules.EvoformerIteration(
c_e, config.model.global_config, is_extra_msa=False
)
return ei(activations, masks, is_training=False)
f = hk.transform(run_ei)
n_res = consts.n_res
n_seq = consts.n_seq
activations = {
"msa": np.random.rand(n_seq, n_res, consts.c_m).astype(np.float32),
"pair": np.random.rand(n_res, n_res, consts.c_z).astype(np.float32),
}
masks = {
"msa": np.random.randint(0, 2, (n_seq, n_res)).astype(np.float32),
"pair": np.random.randint(0, 2, (n_res, n_res)).astype(np.float32),
}
params = compare_utils.fetch_alphafold_module_weights(
"alphafold/alphafold_iteration/evoformer/evoformer_iteration"
)
params = tree_map(lambda n: n[0], params, jax.numpy.DeviceArray)
key = jax.random.PRNGKey(42)
out_gt = f.apply(params, key, activations, masks)
jax.tree_map(lambda x: x.block_until_ready(), out_gt)
out_gt_msa = torch.as_tensor(np.array(out_gt["msa"]))
out_gt_pair = torch.as_tensor(np.array(out_gt["pair"]))
model = compare_utils.get_global_pretrained_openfold()
out_repro_msa, out_repro_pair = model.evoformer.blocks[0](
torch.as_tensor(activations["msa"]).cuda(),
torch.as_tensor(activations["pair"]).cuda(),
torch.as_tensor(masks["msa"]).cuda(),
torch.as_tensor(masks["pair"]).cuda(),
chunk_size=4,
_mask_trans=False,
inplace_safe=False,
)
out_repro_msa = out_repro_msa.cpu()
out_repro_pair = out_repro_pair.cpu()
self.assertTrue(torch.mean(torch.abs(out_repro_msa - out_gt_msa)) < consts.eps)
self.assertTrue(torch.max(torch.abs(out_repro_pair - out_gt_pair)) < consts.eps)
# Inplace version
out_repro_msa, out_repro_pair = model.evoformer.blocks[0](
torch.as_tensor(activations["msa"]).cuda(),
torch.as_tensor(activations["pair"]).cuda(),
torch.as_tensor(masks["msa"]).cuda(),
torch.as_tensor(masks["pair"]).cuda(),
chunk_size=4,
_mask_trans=False,
inplace_safe=True,
)
out_repro_msa = out_repro_msa.cpu()
out_repro_pair = out_repro_pair.cpu()
self.assertTrue(torch.mean(torch.abs(out_repro_msa - out_gt_msa)) < consts.eps)
self.assertTrue(torch.max(torch.abs(out_repro_pair - out_gt_pair)) < consts.eps)
class TestExtraMSAStack(unittest.TestCase):
def test_shape(self):
batch_size = 2
s_t = 23
n_res = 5
c_m = 7
c_z = 11
c_hidden_msa_att = 12
c_hidden_opm = 17
c_hidden_mul = 19
c_hidden_tri_att = 16
no_heads_msa = 3
no_heads_pair = 8
no_blocks = 2
transition_n = 5
msa_dropout = 0.15
pair_stack_dropout = 0.25
inf = 1e9
eps = 1e-10
es = ExtraMSAStack(
c_m,
c_z,
c_hidden_msa_att,
c_hidden_opm,
c_hidden_mul,
c_hidden_tri_att,
no_heads_msa,
no_heads_pair,
no_blocks,
transition_n,
msa_dropout,
pair_stack_dropout,
ckpt=False,
inf=inf,
eps=eps,
).eval()
m = torch.rand((batch_size, s_t, n_res, c_m))
z = torch.rand((batch_size, n_res, n_res, c_z))
msa_mask = torch.randint(
0,
2,
size=(
batch_size,
s_t,
n_res,
),
)
pair_mask = torch.randint(
0,
2,
size=(
batch_size,
n_res,
n_res,
),
)
shape_z_before = z.shape
z = es(m, z, chunk_size=4, msa_mask=msa_mask, pair_mask=pair_mask)
self.assertTrue(z.shape == shape_z_before)
class TestMSATransition(unittest.TestCase):
def test_shape(self):
batch_size = 2
s_t = 3
n_r = 5
c_m = 7
n = 11
mt = MSATransition(c_m, n)
m = torch.rand((batch_size, s_t, n_r, c_m))
shape_before = m.shape
m = mt(m, chunk_size=4)
shape_after = m.shape
self.assertTrue(shape_before == shape_after)
@compare_utils.skip_unless_alphafold_installed()
def test_compare(self):
def run_msa_transition(msa_act, msa_mask):
config = compare_utils.get_alphafold_config()
c_e = config.model.embeddings_and_evoformer.evoformer
msa_trans = alphafold.model.modules.Transition(
c_e.msa_transition,
config.model.global_config,
name="msa_transition",
)
act = msa_trans(act=msa_act, mask=msa_mask)
return act
f = hk.transform(run_msa_transition)
n_res = consts.n_res
n_seq = consts.n_seq
msa_act = np.random.rand(n_seq, n_res, consts.c_m).astype(np.float32)
msa_mask = np.ones((n_seq, n_res)).astype(
np.float32
) # no mask here either
# Fetch pretrained parameters (but only from one block)]
params = compare_utils.fetch_alphafold_module_weights(
"alphafold/alphafold_iteration/evoformer/evoformer_iteration/"
+ "msa_transition"
)
params = tree_map(lambda n: n[0], params, jax.numpy.DeviceArray)
out_gt = f.apply(params, None, msa_act, msa_mask).block_until_ready()
out_gt = torch.as_tensor(np.array(out_gt))
model = compare_utils.get_global_pretrained_openfold()
out_repro = (
model.evoformer.blocks[0].core.msa_transition(
torch.as_tensor(msa_act, dtype=torch.float32).cuda(),
mask=torch.as_tensor(msa_mask, dtype=torch.float32).cuda(),
)
.cpu()
)
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < consts.eps)
if __name__ == "__main__":
unittest.main()
tests/test_feats.py 0 → 100644
View file @ 13f8f163
# Copyright 2021 AlQuraishi Laboratory
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import torch
import numpy as np
import unittest
import openfold.data.data_transforms as data_transforms
from openfold.np.residue_constants import (
restype_rigid_group_default_frame,
restype_atom14_to_rigid_group,
restype_atom14_mask,
restype_atom14_rigid_group_positions,
)
import openfold.utils.feats as feats
from openfold.utils.rigid_utils import Rotation, Rigid
from openfold.utils.tensor_utils import (
tree_map,
tensor_tree_map,
)
import tests.compare_utils as compare_utils
from tests.config import consts
from tests.data_utils import random_affines_4x4
if compare_utils.alphafold_is_installed():
alphafold = compare_utils.import_alphafold()
import jax
import haiku as hk
class TestFeats(unittest.TestCase):
@compare_utils.skip_unless_alphafold_installed()
def test_pseudo_beta_fn_compare(self):
def test_pbf(aatype, all_atom_pos, all_atom_mask):
return alphafold.model.modules.pseudo_beta_fn(
aatype,
all_atom_pos,
all_atom_mask,
)
f = hk.transform(test_pbf)
n_res = consts.n_res
aatype = np.random.randint(0, 22, (n_res,))
all_atom_pos = np.random.rand(n_res, 37, 3).astype(np.float32)
all_atom_mask = np.random.randint(0, 2, (n_res, 37))
out_gt_pos, out_gt_mask = f.apply(
{}, None, aatype, all_atom_pos, all_atom_mask
)
out_gt_pos = torch.tensor(np.array(out_gt_pos.block_until_ready()))
out_gt_mask = torch.tensor(np.array(out_gt_mask.block_until_ready()))
out_repro_pos, out_repro_mask = feats.pseudo_beta_fn(
torch.tensor(aatype).cuda(),
torch.tensor(all_atom_pos).cuda(),
torch.tensor(all_atom_mask).cuda(),
)
out_repro_pos = out_repro_pos.cpu()
out_repro_mask = out_repro_mask.cpu()
self.assertTrue(
torch.max(torch.abs(out_gt_pos - out_repro_pos)) < consts.eps
)
self.assertTrue(
torch.max(torch.abs(out_gt_mask - out_repro_mask)) < consts.eps
)
@compare_utils.skip_unless_alphafold_installed()
def test_atom37_to_torsion_angles_compare(self):
def run_test(aatype, all_atom_pos, all_atom_mask):
return alphafold.model.all_atom.atom37_to_torsion_angles(
aatype,
all_atom_pos,
all_atom_mask,
placeholder_for_undefined=False,
)
f = hk.transform(run_test)
n_templ = 7
n_res = 13
aatype = np.random.randint(0, 22, (n_templ, n_res)).astype(np.int64)
all_atom_pos = np.random.rand(n_templ, n_res, 37, 3).astype(np.float32)
all_atom_mask = np.random.randint(0, 2, (n_templ, n_res, 37)).astype(
np.float32
)
out_gt = f.apply({}, None, aatype, all_atom_pos, all_atom_mask)
out_gt = jax.tree_map(lambda x: torch.as_tensor(np.array(x)), out_gt)
out_repro = data_transforms.atom37_to_torsion_angles()(
{
"aatype": torch.as_tensor(aatype).cuda(),
"all_atom_positions": torch.as_tensor(all_atom_pos).cuda(),
"all_atom_mask": torch.as_tensor(all_atom_mask).cuda(),
},
)
tasc = out_repro["torsion_angles_sin_cos"].cpu()
atasc = out_repro["alt_torsion_angles_sin_cos"].cpu()
tam = out_repro["torsion_angles_mask"].cpu()
# This function is extremely sensitive to floating point imprecisions,
# so it is given much greater latitude in comparison tests.
self.assertTrue(
torch.mean(torch.abs(out_gt["torsion_angles_sin_cos"] - tasc))
< 0.01
)
self.assertTrue(
torch.mean(torch.abs(out_gt["alt_torsion_angles_sin_cos"] - atasc))
< 0.01
)
self.assertTrue(
torch.max(torch.abs(out_gt["torsion_angles_mask"] - tam))
< consts.eps
)
@compare_utils.skip_unless_alphafold_installed()
def test_atom37_to_frames_compare(self):
def run_atom37_to_frames(aatype, all_atom_positions, all_atom_mask):
return alphafold.model.all_atom.atom37_to_frames(
aatype, all_atom_positions, all_atom_mask
)
f = hk.transform(run_atom37_to_frames)
n_res = consts.n_res
batch = {
"aatype": np.random.randint(0, 21, (n_res,)),
"all_atom_positions": np.random.rand(n_res, 37, 3).astype(
np.float32
),
"all_atom_mask": np.random.randint(0, 2, (n_res, 37)).astype(
np.float32
),
}
out_gt = f.apply({}, None, **batch)
to_tensor = lambda t: torch.tensor(np.array(t))
out_gt = {k: to_tensor(v) for k, v in out_gt.items()}
def flat12_to_4x4(flat12):
rot = flat12[..., :9].view(*flat12.shape[:-1], 3, 3)
trans = flat12[..., 9:]
four_by_four = torch.zeros(*flat12.shape[:-1], 4, 4)
four_by_four[..., :3, :3] = rot
four_by_four[..., :3, 3] = trans
four_by_four[..., 3, 3] = 1
return four_by_four
out_gt["rigidgroups_gt_frames"] = flat12_to_4x4(
out_gt["rigidgroups_gt_frames"]
)
out_gt["rigidgroups_alt_gt_frames"] = flat12_to_4x4(
out_gt["rigidgroups_alt_gt_frames"]
)
to_tensor = lambda t: torch.tensor(np.array(t)).cuda()
batch = tree_map(to_tensor, batch, np.ndarray)
out_repro = data_transforms.atom37_to_frames(batch)
out_repro = tensor_tree_map(lambda t: t.cpu(), out_repro)
for k, v in out_gt.items():
self.assertTrue(
torch.max(torch.abs(out_gt[k] - out_repro[k])) < consts.eps
)
def test_torsion_angles_to_frames_shape(self):
batch_size = 2
n = 5
rots = torch.rand((batch_size, n, 3, 3))
trans = torch.rand((batch_size, n, 3))
ts = Rigid(Rotation(rot_mats=rots), trans)
angles = torch.rand((batch_size, n, 7, 2))
aas = torch.tensor([i % 2 for i in range(n)])
aas = torch.stack([aas for _ in range(batch_size)])
frames = feats.torsion_angles_to_frames(
ts,
angles,
aas,
torch.tensor(restype_rigid_group_default_frame),
)
self.assertTrue(frames.shape == (batch_size, n, 8))
@compare_utils.skip_unless_alphafold_installed()
def test_torsion_angles_to_frames_compare(self):
def run_torsion_angles_to_frames(
aatype, backb_to_global, torsion_angles_sin_cos
):
return alphafold.model.all_atom.torsion_angles_to_frames(
aatype,
backb_to_global,
torsion_angles_sin_cos,
)
f = hk.transform(run_torsion_angles_to_frames)
n_res = consts.n_res
aatype = np.random.randint(0, 21, size=(n_res,))
affines = random_affines_4x4((n_res,))
rigids = alphafold.model.r3.rigids_from_tensor4x4(affines)
transformations = Rigid.from_tensor_4x4(
torch.as_tensor(affines).float()
)
torsion_angles_sin_cos = np.random.rand(n_res, 7, 2)
out_gt = f.apply({}, None, aatype, rigids, torsion_angles_sin_cos)
jax.tree_map(lambda x: x.block_until_ready(), out_gt)
out = feats.torsion_angles_to_frames(
transformations.cuda(),
torch.as_tensor(torsion_angles_sin_cos).cuda(),
torch.as_tensor(aatype).cuda(),
torch.tensor(restype_rigid_group_default_frame).cuda(),
)
# Convert the Rigids to 4x4 transformation tensors
rots_gt = list(map(lambda x: torch.as_tensor(np.array(x)), out_gt.rot))
trans_gt = list(
map(lambda x: torch.as_tensor(np.array(x)), out_gt.trans)
)
rots_gt = torch.cat([x.unsqueeze(-1) for x in rots_gt], dim=-1)
rots_gt = rots_gt.view(*rots_gt.shape[:-1], 3, 3)
trans_gt = torch.cat([x.unsqueeze(-1) for x in trans_gt], dim=-1)
transforms_gt = torch.cat([rots_gt, trans_gt.unsqueeze(-1)], dim=-1)
bottom_row = torch.zeros((*rots_gt.shape[:-2], 1, 4))
bottom_row[..., 3] = 1
transforms_gt = torch.cat([transforms_gt, bottom_row], dim=-2)
transforms_repro = out.to_tensor_4x4().cpu()
self.assertTrue(
torch.max(torch.abs(transforms_gt - transforms_repro) < consts.eps)
)
def test_frames_and_literature_positions_to_atom14_pos_shape(self):
batch_size = consts.batch_size
n_res = consts.n_res
rots = torch.rand((batch_size, n_res, 8, 3, 3))
trans = torch.rand((batch_size, n_res, 8, 3))
ts = Rigid(Rotation(rot_mats=rots), trans)
f = torch.randint(low=0, high=21, size=(batch_size, n_res)).long()
xyz = feats.frames_and_literature_positions_to_atom14_pos(
ts,
f,
torch.tensor(restype_rigid_group_default_frame),
torch.tensor(restype_atom14_to_rigid_group),
torch.tensor(restype_atom14_mask),
torch.tensor(restype_atom14_rigid_group_positions),
)
self.assertTrue(xyz.shape == (batch_size, n_res, 14, 3))
@compare_utils.skip_unless_alphafold_installed()
def test_frames_and_literature_positions_to_atom14_pos_compare(self):
def run_f(aatype, affines):
am = alphafold.model
return am.all_atom.frames_and_literature_positions_to_atom14_pos(
aatype, affines
)
f = hk.transform(run_f)
n_res = consts.n_res
aatype = np.random.randint(0, 21, size=(n_res,))
affines = random_affines_4x4((n_res, 8))
rigids = alphafold.model.r3.rigids_from_tensor4x4(affines)
transformations = Rigid.from_tensor_4x4(
torch.as_tensor(affines).float()
)
out_gt = f.apply({}, None, aatype, rigids)
jax.tree_map(lambda x: x.block_until_ready(), out_gt)
out_gt = torch.stack(
[torch.as_tensor(np.array(x)) for x in out_gt], dim=-1
)
out_repro = feats.frames_and_literature_positions_to_atom14_pos(
transformations.cuda(),
torch.as_tensor(aatype).cuda(),
torch.tensor(restype_rigid_group_default_frame).cuda(),
torch.tensor(restype_atom14_to_rigid_group).cuda(),
torch.tensor(restype_atom14_mask).cuda(),
torch.tensor(restype_atom14_rigid_group_positions).cuda(),
).cpu()
self.assertTrue(torch.max(torch.abs(out_gt - out_repro) < consts.eps))
if __name__ == "__main__":
unittest.main()
tests/test_import_weights.py 0 → 100644
View file @ 13f8f163
# Copyright 2021 AlQuraishi Laboratory
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import torch
import numpy as np
import unittest
from openfold.config import model_config
from openfold.model.model import AlphaFold
from openfold.utils.import_weights import import_jax_weights_
class TestImportWeights(unittest.TestCase):
def test_import_jax_weights_(self):
npz_path = "openfold/resources/params/params_model_1_ptm.npz"
c = model_config("model_1_ptm")
c.globals.blocks_per_ckpt = None
model = AlphaFold(c)
import_jax_weights_(
model,
npz_path,
)
data = np.load(npz_path)
prefix = "alphafold/alphafold_iteration/"
test_pairs = [
# Normal linear weight
(
torch.as_tensor(
data[
prefix + "structure_module/initial_projection//weights"
]
).transpose(-1, -2),
model.structure_module.linear_in.weight,
),
# Normal layer norm param
(
torch.as_tensor(
data[prefix + "evoformer/prev_pair_norm//offset"],
),
model.recycling_embedder.layer_norm_z.bias,
),
# From a stack
(
torch.as_tensor(
data[
prefix
+ (
"evoformer/evoformer_iteration/outer_product_mean/"
"left_projection//weights"
)
][1].transpose(-1, -2)
),
model.evoformer.blocks[1].core.outer_product_mean.linear_1.weight,
),
]
for w_alpha, w_repro in test_pairs:
self.assertTrue(torch.all(w_alpha == w_repro))
tests/test_kernels.py 0 → 100644
View file @ 13f8f163
#!/usr/bin/env python
# -*- coding: utf-8 -*-
import torch
import unittest
from openfold.model.primitives import _attention
from openfold.utils.kernel.attention_core import attention_core
from tests.config import consts
class TestAttentionCore(unittest.TestCase):
def test_attention_core_forward(self):
n_res = consts.n_res
h = consts.n_heads_extra_msa
n_seq = consts.n_extra
c = consts.c_e
dtype = torch.float32
q = torch.rand([n_seq, h, n_res, c], dtype=dtype).cuda()
k = torch.rand([n_seq, h, n_res, c], dtype=dtype).cuda()
v = torch.rand([n_seq, h, n_res, c], dtype=dtype).cuda()
mask = torch.randint(0, 2, [n_seq, n_res]).cuda()
mask_bias = (1e9 * mask - 1)[..., None, None, :].to(dtype)
out_repro = attention_core(q, k, v, mask_bias, None)
out_gt = _attention(q, k, v, [mask_bias])
self.assertTrue(torch.max(torch.abs(out_repro - out_gt)) < consts.eps)
def test_attention_core_backward(self):
n_res = consts.n_res
h = consts.n_heads_extra_msa
n_seq = consts.n_extra
c = consts.c_e
dtype = torch.float32
q = torch.rand(
[n_seq, h, n_res, c], dtype=dtype, requires_grad=True
).cuda()
k = torch.rand(
[n_seq, h, n_res, c], dtype=dtype, requires_grad=True
).cuda()
v = torch.rand(
[n_seq, h, n_res, c], dtype=dtype, requires_grad=True
).cuda()
mask = torch.randint(0, 2, [n_seq, n_res]).cuda()
mask_bias = (1e9 * mask - 1)[..., None, None, :].to(dtype)
def clone(t):
t = t.clone()
if(t.requires_grad):
t.retain_grad()
return t
q_repro = clone(q)
k_repro = clone(k)
v_repro = clone(v)
out_repro = attention_core(
q_repro, k_repro, v_repro, mask_bias, None
)
loss_repro = torch.mean(out_repro)
loss_repro.backward()
q_gt = clone(q)
k_gt = clone(k)
v_gt = clone(v)
out_gt = _attention(
q_gt, k_gt, v_gt, [mask_bias]
)
loss_gt = torch.mean(out_gt)
loss_gt.backward()
pairs = zip([q_repro, k_repro, v_repro], [q_gt, k_gt, v_gt])
for t_repro, t_gt in pairs:
self.assertTrue(
torch.max(torch.abs(t_repro.grad - t_gt.grad)) < consts.eps
)
if __name__ == '__main__':
unittest.main()
tests/test_loss.py 0 → 100644
View file @ 13f8f163
# Copyright 2021 AlQuraishi Laboratory
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import os
import math
import torch
import numpy as np
import unittest
import ml_collections as mlc
from openfold.data import data_transforms
from openfold.utils.rigid_utils import (
Rotation,
Rigid,
)
import openfold.utils.feats as feats
from openfold.utils.loss import (
torsion_angle_loss,
compute_fape,
between_residue_bond_loss,
between_residue_clash_loss,
find_structural_violations,
compute_renamed_ground_truth,
masked_msa_loss,
distogram_loss,
experimentally_resolved_loss,
violation_loss,
fape_loss,
lddt_loss,
supervised_chi_loss,
backbone_loss,
sidechain_loss,
tm_loss,
compute_plddt,
)
from openfold.utils.tensor_utils import (
tree_map,
tensor_tree_map,
dict_multimap,
)
import tests.compare_utils as compare_utils
from tests.config import consts
from tests.data_utils import random_affines_vector, random_affines_4x4
if compare_utils.alphafold_is_installed():
alphafold = compare_utils.import_alphafold()
import jax
import haiku as hk
def affine_vector_to_4x4(affine):
r = Rigid.from_tensor_7(affine)
return r.to_tensor_4x4()
class TestLoss(unittest.TestCase):
def test_run_torsion_angle_loss(self):
batch_size = consts.batch_size
n_res = consts.n_res
a = torch.rand((batch_size, n_res, 7, 2))
a_gt = torch.rand((batch_size, n_res, 7, 2))
a_alt_gt = torch.rand((batch_size, n_res, 7, 2))
loss = torsion_angle_loss(a, a_gt, a_alt_gt)
def test_run_fape(self):
batch_size = consts.batch_size
n_frames = 7
n_atoms = 5
x = torch.rand((batch_size, n_atoms, 3))
x_gt = torch.rand((batch_size, n_atoms, 3))
rots = torch.rand((batch_size, n_frames, 3, 3))
rots_gt = torch.rand((batch_size, n_frames, 3, 3))
trans = torch.rand((batch_size, n_frames, 3))
trans_gt = torch.rand((batch_size, n_frames, 3))
t = Rigid(Rotation(rot_mats=rots), trans)
t_gt = Rigid(Rotation(rot_mats=rots_gt), trans_gt)
frames_mask = torch.randint(0, 2, (batch_size, n_frames)).float()
positions_mask = torch.randint(0, 2, (batch_size, n_atoms)).float()
length_scale = 10
loss = compute_fape(
pred_frames=t,
target_frames=t_gt,
frames_mask=frames_mask,
pred_positions=x,
target_positions=x_gt,
positions_mask=positions_mask,
length_scale=length_scale,
)
def test_run_between_residue_bond_loss(self):
bs = consts.batch_size
n = consts.n_res
pred_pos = torch.rand(bs, n, 14, 3)
pred_atom_mask = torch.randint(0, 2, (bs, n, 14))
residue_index = torch.arange(n).unsqueeze(0)
aatype = torch.randint(
0,
22,
(
bs,
n,
),
)
between_residue_bond_loss(
pred_pos,
pred_atom_mask,
residue_index,
aatype,
)
@compare_utils.skip_unless_alphafold_installed()
def test_between_residue_bond_loss_compare(self):
def run_brbl(pred_pos, pred_atom_mask, residue_index, aatype):
return alphafold.model.all_atom.between_residue_bond_loss(
pred_pos,
pred_atom_mask,
residue_index,
aatype,
)
f = hk.transform(run_brbl)
n_res = consts.n_res
pred_pos = np.random.rand(n_res, 14, 3).astype(np.float32)
pred_atom_mask = np.random.randint(0, 2, (n_res, 14)).astype(np.float32)
residue_index = np.arange(n_res)
aatype = np.random.randint(0, 22, (n_res,))
out_gt = f.apply(
{},
None,
pred_pos,
pred_atom_mask,
residue_index,
aatype,
)
out_gt = jax.tree_map(lambda x: x.block_until_ready(), out_gt)
out_gt = jax.tree_map(lambda x: torch.tensor(np.copy(x)), out_gt)
out_repro = between_residue_bond_loss(
torch.tensor(pred_pos).cuda(),
torch.tensor(pred_atom_mask).cuda(),
torch.tensor(residue_index).cuda(),
torch.tensor(aatype).cuda(),
)
out_repro = tensor_tree_map(lambda x: x.cpu(), out_repro)
for k in out_gt.keys():
self.assertTrue(
torch.max(torch.abs(out_gt[k] - out_repro[k])) < consts.eps
)
def test_run_between_residue_clash_loss(self):
bs = consts.batch_size
n = consts.n_res
pred_pos = torch.rand(bs, n, 14, 3)
pred_atom_mask = torch.randint(0, 2, (bs, n, 14)).float()
atom14_atom_radius = torch.rand(bs, n, 14)
residue_index = torch.arange(n).unsqueeze(0)
loss = between_residue_clash_loss(
pred_pos,
pred_atom_mask,
atom14_atom_radius,
residue_index,
)
@compare_utils.skip_unless_alphafold_installed()
def test_between_residue_clash_loss_compare(self):
def run_brcl(pred_pos, atom_exists, atom_radius, res_ind):
return alphafold.model.all_atom.between_residue_clash_loss(
pred_pos,
atom_exists,
atom_radius,
res_ind,
)
f = hk.transform(run_brcl)
n_res = consts.n_res
pred_pos = np.random.rand(n_res, 14, 3).astype(np.float32)
atom_exists = np.random.randint(0, 2, (n_res, 14)).astype(np.float32)
atom_radius = np.random.rand(n_res, 14).astype(np.float32)
res_ind = np.arange(
n_res,
)
out_gt = f.apply(
{},
None,
pred_pos,
atom_exists,
atom_radius,
res_ind,
)
out_gt = jax.tree_map(lambda x: x.block_until_ready(), out_gt)
out_gt = jax.tree_map(lambda x: torch.tensor(np.copy(x)), out_gt)
out_repro = between_residue_clash_loss(
torch.tensor(pred_pos).cuda(),
torch.tensor(atom_exists).cuda(),
torch.tensor(atom_radius).cuda(),
torch.tensor(res_ind).cuda(),
)
out_repro = tensor_tree_map(lambda x: x.cpu(), out_repro)
for k in out_gt.keys():
self.assertTrue(
torch.max(torch.abs(out_gt[k] - out_repro[k])) < consts.eps
)
@compare_utils.skip_unless_alphafold_installed()
def test_compute_plddt_compare(self):
n_res = consts.n_res
logits = np.random.rand(n_res, 50)
out_gt = alphafold.common.confidence.compute_plddt(logits)
out_gt = torch.tensor(out_gt)
logits_t = torch.tensor(logits)
out_repro = compute_plddt(logits_t)
self.assertTrue(
torch.max(torch.abs(out_gt - out_repro)) < consts.eps
)
def test_find_structural_violations(self):
n = consts.n_res
batch = {
"atom14_atom_exists": torch.randint(0, 2, (n, 14)),
"residue_index": torch.arange(n),
"aatype": torch.randint(0, 20, (n,)),
"residx_atom14_to_atom37": torch.randint(0, 37, (n, 14)).long(),
}
pred_pos = torch.rand(n, 14, 3)
config = {
"clash_overlap_tolerance": 1.5,
"violation_tolerance_factor": 12.0,
}
find_structural_violations(batch, pred_pos, **config)
@compare_utils.skip_unless_alphafold_installed()
def test_find_structural_violations_compare(self):
def run_fsv(batch, pos, config):
cwd = os.getcwd()
os.chdir("tests/test_data")
loss = alphafold.model.folding.find_structural_violations(
batch,
pos,
config,
)
os.chdir(cwd)
return loss
f = hk.transform(run_fsv)
n_res = consts.n_res
batch = {
"atom14_atom_exists": np.random.randint(0, 2, (n_res, 14)),
"residue_index": np.arange(n_res),
"aatype": np.random.randint(0, 20, (n_res,)),
"residx_atom14_to_atom37": np.random.randint(
0, 37, (n_res, 14)
).astype(np.int64),
}
pred_pos = np.random.rand(n_res, 14, 3)
config = mlc.ConfigDict(
{
"clash_overlap_tolerance": 1.5,
"violation_tolerance_factor": 12.0,
}
)
out_gt = f.apply({}, None, batch, pred_pos, config)
out_gt = jax.tree_map(lambda x: x.block_until_ready(), out_gt)
out_gt = jax.tree_map(lambda x: torch.tensor(np.copy(x)), out_gt)
batch = tree_map(lambda x: torch.tensor(x).cuda(), batch, np.ndarray)
out_repro = find_structural_violations(
batch,
torch.tensor(pred_pos).cuda(),
**config,
)
out_repro = tensor_tree_map(lambda x: x.cpu(), out_repro)
def compare(out):
gt, repro = out
assert torch.max(torch.abs(gt - repro)) < consts.eps
dict_multimap(compare, [out_gt, out_repro])
@compare_utils.skip_unless_alphafold_installed()
def test_compute_renamed_ground_truth_compare(self):
def run_crgt(batch, atom14_pred_pos):
return alphafold.model.folding.compute_renamed_ground_truth(
batch,
atom14_pred_pos,
)
f = hk.transform(run_crgt)
n_res = consts.n_res
batch = {
"seq_mask": np.random.randint(0, 2, (n_res,)).astype(np.float32),
"aatype": np.random.randint(0, 20, (n_res,)),
"atom14_gt_positions": np.random.rand(n_res, 14, 3),
"atom14_gt_exists": np.random.randint(0, 2, (n_res, 14)).astype(
np.float32
),
"all_atom_mask": np.random.randint(0, 2, (n_res, 37)).astype(
np.float32
),
"all_atom_positions": np.random.rand(n_res, 37, 3).astype(
np.float32
),
}
def _build_extra_feats_np():
b = tree_map(lambda n: torch.tensor(n), batch, np.ndarray)
b = data_transforms.make_atom14_masks(b)
b = data_transforms.make_atom14_positions(b)
return tensor_tree_map(lambda t: np.array(t), b)
batch = _build_extra_feats_np()
atom14_pred_pos = np.random.rand(n_res, 14, 3)
out_gt = f.apply({}, None, batch, atom14_pred_pos)
out_gt = jax.tree_map(lambda x: torch.tensor(np.array(x)), out_gt)
batch = tree_map(lambda x: torch.tensor(x).cuda(), batch, np.ndarray)
atom14_pred_pos = torch.tensor(atom14_pred_pos).cuda()
out_repro = compute_renamed_ground_truth(batch, atom14_pred_pos)
out_repro = tensor_tree_map(lambda t: t.cpu(), out_repro)
for k in out_repro:
self.assertTrue(
torch.max(torch.abs(out_gt[k] - out_repro[k])) < consts.eps
)
@compare_utils.skip_unless_alphafold_installed()
def test_msa_loss_compare(self):
def run_msa_loss(value, batch):
config = compare_utils.get_alphafold_config()
msa_head = alphafold.model.modules.MaskedMsaHead(
config.model.heads.masked_msa, config.model.global_config
)
return msa_head.loss(value, batch)
f = hk.transform(run_msa_loss)
n_res = consts.n_res
n_seq = consts.n_seq
value = {
"logits": np.random.rand(n_res, n_seq, 23).astype(np.float32),
}
batch = {
"true_msa": np.random.randint(0, 21, (n_res, n_seq)),
"bert_mask": np.random.randint(0, 2, (n_res, n_seq)).astype(
np.float32
),
}
out_gt = f.apply({}, None, value, batch)["loss"]
out_gt = torch.tensor(np.array(out_gt))
value = tree_map(lambda x: torch.tensor(x).cuda(), value, np.ndarray)
batch = tree_map(lambda x: torch.tensor(x).cuda(), batch, np.ndarray)
with torch.no_grad():
out_repro = masked_msa_loss(
value["logits"],
**batch,
)
out_repro = tensor_tree_map(lambda t: t.cpu(), out_repro)
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < consts.eps)
@compare_utils.skip_unless_alphafold_installed()
def test_distogram_loss_compare(self):
config = compare_utils.get_alphafold_config()
c_distogram = config.model.heads.distogram
def run_distogram_loss(value, batch):
dist_head = alphafold.model.modules.DistogramHead(
c_distogram, config.model.global_config
)
return dist_head.loss(value, batch)
f = hk.transform(run_distogram_loss)
n_res = consts.n_res
value = {
"logits": np.random.rand(n_res, n_res, c_distogram.num_bins).astype(
np.float32
),
"bin_edges": np.linspace(
c_distogram.first_break,
c_distogram.last_break,
c_distogram.num_bins,
),
}
batch = {
"pseudo_beta": np.random.rand(n_res, 3).astype(np.float32),
"pseudo_beta_mask": np.random.randint(0, 2, (n_res,)),
}
out_gt = f.apply({}, None, value, batch)["loss"]
out_gt = torch.tensor(np.array(out_gt))
value = tree_map(lambda x: torch.tensor(x).cuda(), value, np.ndarray)
batch = tree_map(lambda x: torch.tensor(x).cuda(), batch, np.ndarray)
with torch.no_grad():
out_repro = distogram_loss(
logits=value["logits"],
min_bin=c_distogram.first_break,
max_bin=c_distogram.last_break,
no_bins=c_distogram.num_bins,
**batch,
)
out_repro = tensor_tree_map(lambda t: t.cpu(), out_repro)
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < consts.eps)
@compare_utils.skip_unless_alphafold_installed()
def test_experimentally_resolved_loss_compare(self):
config = compare_utils.get_alphafold_config()
c_experimentally_resolved = config.model.heads.experimentally_resolved
def run_experimentally_resolved_loss(value, batch):
er_head = alphafold.model.modules.ExperimentallyResolvedHead(
c_experimentally_resolved, config.model.global_config
)
return er_head.loss(value, batch)
f = hk.transform(run_experimentally_resolved_loss)
n_res = consts.n_res
value = {
"logits": np.random.rand(n_res, 37).astype(np.float32),
}
batch = {
"all_atom_mask": np.random.randint(0, 2, (n_res, 37)),
"atom37_atom_exists": np.random.randint(0, 2, (n_res, 37)),
"resolution": np.array(1.0),
}
out_gt = f.apply({}, None, value, batch)["loss"]
out_gt = torch.tensor(np.array(out_gt))
value = tree_map(lambda x: torch.tensor(x).cuda(), value, np.ndarray)
batch = tree_map(lambda x: torch.tensor(x).cuda(), batch, np.ndarray)
with torch.no_grad():
out_repro = experimentally_resolved_loss(
logits=value["logits"],
min_resolution=c_experimentally_resolved.min_resolution,
max_resolution=c_experimentally_resolved.max_resolution,
**batch,
)
out_repro = tensor_tree_map(lambda t: t.cpu(), out_repro)
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < consts.eps)
@compare_utils.skip_unless_alphafold_installed()
def test_supervised_chi_loss_compare(self):
config = compare_utils.get_alphafold_config()
c_chi_loss = config.model.heads.structure_module
def run_supervised_chi_loss(value, batch):
ret = {
"loss": jax.numpy.array(0.0),
}
alphafold.model.folding.supervised_chi_loss(
ret, batch, value, c_chi_loss
)
return ret["loss"]
f = hk.transform(run_supervised_chi_loss)
n_res = consts.n_res
value = {
"sidechains": {
"angles_sin_cos": np.random.rand(8, n_res, 7, 2).astype(
np.float32
),
"unnormalized_angles_sin_cos": np.random.rand(
8, n_res, 7, 2
).astype(np.float32),
}
}
batch = {
"aatype": np.random.randint(0, 21, (n_res,)),
"seq_mask": np.random.randint(0, 2, (n_res,)),
"chi_mask": np.random.randint(0, 2, (n_res, 4)),
"chi_angles": np.random.rand(n_res, 4).astype(np.float32),
}
out_gt = f.apply({}, None, value, batch)
out_gt = torch.tensor(np.array(out_gt.block_until_ready()))
value = tree_map(lambda x: torch.tensor(x).cuda(), value, np.ndarray)
batch = tree_map(lambda x: torch.tensor(x).cuda(), batch, np.ndarray)
batch["chi_angles_sin_cos"] = torch.stack(
[
torch.sin(batch["chi_angles"]),
torch.cos(batch["chi_angles"]),
],
dim=-1,
)
with torch.no_grad():
out_repro = supervised_chi_loss(
chi_weight=c_chi_loss.chi_weight,
angle_norm_weight=c_chi_loss.angle_norm_weight,
**{**batch, **value["sidechains"]},
)
out_repro = tensor_tree_map(lambda t: t.cpu(), out_repro)
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < consts.eps)
@compare_utils.skip_unless_alphafold_installed()
def test_violation_loss_compare(self):
config = compare_utils.get_alphafold_config()
c_viol = config.model.heads.structure_module
def run_viol_loss(batch, atom14_pred_pos):
ret = {
"loss": np.array(0.0).astype(np.float32),
}
value = {}
value[
"violations"
] = alphafold.model.folding.find_structural_violations(
batch,
atom14_pred_pos,
c_viol,
)
alphafold.model.folding.structural_violation_loss(
ret,
batch,
value,
c_viol,
)
return ret["loss"]
f = hk.transform(run_viol_loss)
n_res = consts.n_res
batch = {
"seq_mask": np.random.randint(0, 2, (n_res,)).astype(np.float32),
"residue_index": np.arange(n_res),
"aatype": np.random.randint(0, 21, (n_res,)),
}
alphafold.model.tf.data_transforms.make_atom14_masks(batch)
batch = {k: np.array(v) for k, v in batch.items()}
atom14_pred_pos = np.random.rand(n_res, 14, 3).astype(np.float32)
out_gt = f.apply({}, None, batch, atom14_pred_pos)
out_gt = torch.tensor(np.array(out_gt.block_until_ready()))
batch = tree_map(lambda n: torch.tensor(n).cuda(), batch, np.ndarray)
atom14_pred_pos = torch.tensor(atom14_pred_pos).cuda()
batch = data_transforms.make_atom14_masks(batch)
out_repro = violation_loss(
find_structural_violations(batch, atom14_pred_pos, **c_viol),
**batch,
)
out_repro = out_repro.cpu()
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < consts.eps)
@compare_utils.skip_unless_alphafold_installed()
def test_lddt_loss_compare(self):
config = compare_utils.get_alphafold_config()
c_plddt = config.model.heads.predicted_lddt
def run_plddt_loss(value, batch):
head = alphafold.model.modules.PredictedLDDTHead(
c_plddt, config.model.global_config
)
return head.loss(value, batch)
f = hk.transform(run_plddt_loss)
n_res = consts.n_res
value = {
"predicted_lddt": {
"logits": np.random.rand(n_res, c_plddt.num_bins).astype(
np.float32
),
},
"structure_module": {
"final_atom_positions": np.random.rand(n_res, 37, 3).astype(
np.float32
),
},
}
batch = {
"all_atom_positions": np.random.rand(n_res, 37, 3).astype(
np.float32
),
"all_atom_mask": np.random.randint(0, 2, (n_res, 37)).astype(
np.float32
),
"resolution": np.array(1.0).astype(np.float32),
}
out_gt = f.apply({}, None, value, batch)
out_gt = torch.tensor(np.array(out_gt["loss"]))
to_tensor = lambda t: torch.tensor(t).cuda()
value = tree_map(to_tensor, value, np.ndarray)
batch = tree_map(to_tensor, batch, np.ndarray)
out_repro = lddt_loss(
logits=value["predicted_lddt"]["logits"],
all_atom_pred_pos=value["structure_module"]["final_atom_positions"],
**{**batch, **c_plddt},
)
out_repro = out_repro.cpu()
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < consts.eps)
@compare_utils.skip_unless_alphafold_installed()
def test_backbone_loss_compare(self):
config = compare_utils.get_alphafold_config()
c_sm = config.model.heads.structure_module
def run_bb_loss(batch, value):
ret = {
"loss": np.array(0.0),
}
alphafold.model.folding.backbone_loss(ret, batch, value, c_sm)
return ret["loss"]
f = hk.transform(run_bb_loss)
n_res = consts.n_res
batch = {
"backbone_affine_tensor": random_affines_vector((n_res,)),
"backbone_affine_mask": np.random.randint(0, 2, (n_res,)).astype(
np.float32
),
"use_clamped_fape": np.array(0.0),
}
value = {
"traj": random_affines_vector(
(
c_sm.num_layer,
n_res,
)
),
}
out_gt = f.apply({}, None, batch, value)
out_gt = torch.tensor(np.array(out_gt.block_until_ready()))
to_tensor = lambda t: torch.tensor(t).cuda()
batch = tree_map(to_tensor, batch, np.ndarray)
value = tree_map(to_tensor, value, np.ndarray)
batch["backbone_rigid_tensor"] = affine_vector_to_4x4(
batch["backbone_affine_tensor"]
)
batch["backbone_rigid_mask"] = batch["backbone_affine_mask"]
out_repro = backbone_loss(traj=value["traj"], **{**batch, **c_sm})
out_repro = out_repro.cpu()
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < consts.eps)
@compare_utils.skip_unless_alphafold_installed()
def test_sidechain_loss_compare(self):
config = compare_utils.get_alphafold_config()
c_sm = config.model.heads.structure_module
def run_sidechain_loss(batch, value, atom14_pred_positions):
batch = {
**batch,
**alphafold.model.all_atom.atom37_to_frames(
batch["aatype"],
batch["all_atom_positions"],
batch["all_atom_mask"],
),
}
v = {}
v["sidechains"] = {}
v["sidechains"][
"frames"
] = alphafold.model.r3.rigids_from_tensor4x4(
value["sidechains"]["frames"]
)
v["sidechains"]["atom_pos"] = alphafold.model.r3.vecs_from_tensor(
value["sidechains"]["atom_pos"]
)
v.update(
alphafold.model.folding.compute_renamed_ground_truth(
batch,
atom14_pred_positions,
)
)
value = v
ret = alphafold.model.folding.sidechain_loss(batch, value, c_sm)
return ret["loss"]
f = hk.transform(run_sidechain_loss)
n_res = consts.n_res
batch = {
"seq_mask": np.random.randint(0, 2, (n_res,)).astype(np.float32),
"aatype": np.random.randint(0, 20, (n_res,)),
"atom14_gt_positions": np.random.rand(n_res, 14, 3).astype(
np.float32
),
"atom14_gt_exists": np.random.randint(0, 2, (n_res, 14)).astype(
np.float32
),
"all_atom_positions": np.random.rand(n_res, 37, 3).astype(
np.float32
),
"all_atom_mask": np.random.randint(0, 2, (n_res, 37)).astype(
np.float32
),
}
def _build_extra_feats_np():
b = tree_map(lambda n: torch.tensor(n), batch, np.ndarray)
b = data_transforms.make_atom14_masks(b)
b = data_transforms.make_atom14_positions(b)
return tensor_tree_map(lambda t: np.array(t), b)
batch = _build_extra_feats_np()
value = {
"sidechains": {
"frames": random_affines_4x4((c_sm.num_layer, n_res, 8)),
"atom_pos": np.random.rand(c_sm.num_layer, n_res, 14, 3).astype(
np.float32
),
}
}
atom14_pred_pos = np.random.rand(n_res, 14, 3).astype(np.float32)
out_gt = f.apply({}, None, batch, value, atom14_pred_pos)
out_gt = torch.tensor(np.array(out_gt.block_until_ready()))
to_tensor = lambda t: torch.tensor(t).cuda()
batch = tree_map(to_tensor, batch, np.ndarray)
value = tree_map(to_tensor, value, np.ndarray)
atom14_pred_pos = to_tensor(atom14_pred_pos)
batch = data_transforms.atom37_to_frames(batch)
batch.update(compute_renamed_ground_truth(batch, atom14_pred_pos))
out_repro = sidechain_loss(
sidechain_frames=value["sidechains"]["frames"],
sidechain_atom_pos=value["sidechains"]["atom_pos"],
**{**batch, **c_sm},
)
out_repro = out_repro.cpu()
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < consts.eps)
@compare_utils.skip_unless_alphafold_installed()
def test_tm_loss_compare(self):
config = compare_utils.get_alphafold_config()
c_tm = config.model.heads.predicted_aligned_error
def run_tm_loss(representations, batch, value):
head = alphafold.model.modules.PredictedAlignedErrorHead(
c_tm, config.model.global_config
)
v = {}
v.update(value)
v["predicted_aligned_error"] = head(representations, batch, False)
return head.loss(v, batch)["loss"]
f = hk.transform(run_tm_loss)
np.random.seed(42)
n_res = consts.n_res
representations = {
"pair": np.random.rand(n_res, n_res, consts.c_z).astype(np.float32),
}
batch = {
"backbone_affine_tensor": random_affines_vector((n_res,)),
"backbone_affine_mask": np.random.randint(0, 2, (n_res,)).astype(
np.float32
),
"resolution": np.array(1.0).astype(np.float32),
}
value = {
"structure_module": {
"final_affines": random_affines_vector((n_res,)),
}
}
params = compare_utils.fetch_alphafold_module_weights(
"alphafold/alphafold_iteration/predicted_aligned_error_head"
)
out_gt = f.apply(params, None, representations, batch, value)
out_gt = torch.tensor(np.array(out_gt.block_until_ready()))
to_tensor = lambda n: torch.tensor(n).cuda()
representations = tree_map(to_tensor, representations, np.ndarray)
batch = tree_map(to_tensor, batch, np.ndarray)
value = tree_map(to_tensor, value, np.ndarray)
batch["backbone_rigid_tensor"] = affine_vector_to_4x4(
batch["backbone_affine_tensor"]
)
batch["backbone_rigid_mask"] = batch["backbone_affine_mask"]
model = compare_utils.get_global_pretrained_openfold()
logits = model.aux_heads.tm(representations["pair"])
out_repro = tm_loss(
logits=logits,
final_affine_tensor=value["structure_module"]["final_affines"],
**{**batch, **c_tm},
)
out_repro = out_repro.cpu()
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < consts.eps)
if __name__ == "__main__":
unittest.main()
tests/test_model.py 0 → 100644
View file @ 13f8f163
# Copyright 2021 AlQuraishi Laboratory
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import pickle
import torch
import torch.nn as nn
import numpy as np
import unittest
from openfold.config import model_config
from openfold.data import data_transforms
from openfold.model.model import AlphaFold
import openfold.utils.feats as feats
from openfold.utils.tensor_utils import tree_map, tensor_tree_map
import tests.compare_utils as compare_utils
from tests.config import consts
from tests.data_utils import (
random_template_feats,
random_extra_msa_feats,
)
if compare_utils.alphafold_is_installed():
alphafold = compare_utils.import_alphafold()
import jax
import haiku as hk
class TestModel(unittest.TestCase):
def test_dry_run(self):
n_seq = consts.n_seq
n_templ = consts.n_templ
n_res = consts.n_res
n_extra_seq = consts.n_extra
c = model_config("model_1")
c.model.evoformer_stack.no_blocks = 4 # no need to go overboard here
c.model.evoformer_stack.blocks_per_ckpt = None # don't want to set up
# deepspeed for this test
model = AlphaFold(c)
batch = {}
tf = torch.randint(c.model.input_embedder.tf_dim - 1, size=(n_res,))
batch["target_feat"] = nn.functional.one_hot(
tf, c.model.input_embedder.tf_dim
).float()
batch["aatype"] = torch.argmax(batch["target_feat"], dim=-1)
batch["residue_index"] = torch.arange(n_res)
batch["msa_feat"] = torch.rand((n_seq, n_res, c.model.input_embedder.msa_dim))
t_feats = random_template_feats(n_templ, n_res)
batch.update({k: torch.tensor(v) for k, v in t_feats.items()})
extra_feats = random_extra_msa_feats(n_extra_seq, n_res)
batch.update({k: torch.tensor(v) for k, v in extra_feats.items()})
batch["msa_mask"] = torch.randint(
low=0, high=2, size=(n_seq, n_res)
).float()
batch["seq_mask"] = torch.randint(low=0, high=2, size=(n_res,)).float()
batch.update(data_transforms.make_atom14_masks(batch))
batch["no_recycling_iters"] = torch.tensor(2.)
add_recycling_dims = lambda t: (
t.unsqueeze(-1).expand(*t.shape, c.data.common.max_recycling_iters)
)
batch = tensor_tree_map(add_recycling_dims, batch)
with torch.no_grad():
out = model(batch)
@compare_utils.skip_unless_alphafold_installed()
def test_compare(self):
def run_alphafold(batch):
config = compare_utils.get_alphafold_config()
model = alphafold.model.modules.AlphaFold(config.model)
return model(
batch=batch,
is_training=False,
return_representations=True,
)
f = hk.transform(run_alphafold)
params = compare_utils.fetch_alphafold_module_weights("")
with open("tests/test_data/sample_feats.pickle", "rb") as fp:
batch = pickle.load(fp)
out_gt = f.apply(params, jax.random.PRNGKey(42), batch)
out_gt = out_gt["structure_module"]["final_atom_positions"]
# atom37_to_atom14 doesn't like batches
batch["residx_atom14_to_atom37"] = batch["residx_atom14_to_atom37"][0]
batch["atom14_atom_exists"] = batch["atom14_atom_exists"][0]
out_gt = alphafold.model.all_atom.atom37_to_atom14(out_gt, batch)
out_gt = torch.as_tensor(np.array(out_gt.block_until_ready()))
batch["no_recycling_iters"] = np.array([3., 3., 3., 3.,])
batch = {k: torch.as_tensor(v).cuda() for k, v in batch.items()}
batch["aatype"] = batch["aatype"].long()
batch["template_aatype"] = batch["template_aatype"].long()
batch["extra_msa"] = batch["extra_msa"].long()
batch["residx_atom37_to_atom14"] = batch[
"residx_atom37_to_atom14"
].long()
batch["template_all_atom_mask"] = batch["template_all_atom_masks"]
batch.update(
data_transforms.atom37_to_torsion_angles("template_")(batch)
)
# Move the recycling dimension to the end
move_dim = lambda t: t.permute(*range(len(t.shape))[1:], 0)
batch = tensor_tree_map(move_dim, batch)
with torch.no_grad():
model = compare_utils.get_global_pretrained_openfold()
out_repro = model(batch)
out_repro = tensor_tree_map(lambda t: t.cpu(), out_repro)
out_repro = out_repro["sm"]["positions"][-1]
out_repro = out_repro.squeeze(0)
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < 1e-3)
tests/test_msa.py 0 → 100644
View file @ 13f8f163
# Copyright 2021 AlQuraishi Laboratory
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import torch
import numpy as np
import unittest
from openfold.model.msa import (
MSARowAttentionWithPairBias,
MSAColumnAttention,
MSAColumnGlobalAttention,
)
from openfold.utils.tensor_utils import tree_map
import tests.compare_utils as compare_utils
from tests.config import consts
if compare_utils.alphafold_is_installed():
alphafold = compare_utils.import_alphafold()
import jax
import haiku as hk
class TestMSARowAttentionWithPairBias(unittest.TestCase):
def test_shape(self):
batch_size = consts.batch_size
n_seq = consts.n_seq
n_res = consts.n_res
c_m = consts.c_m
c_z = consts.c_z
c = 52
no_heads = 4
chunk_size = None
mrapb = MSARowAttentionWithPairBias(c_m, c_z, c, no_heads)
m = torch.rand((batch_size, n_seq, n_res, c_m))
z = torch.rand((batch_size, n_res, n_res, c_z))
shape_before = m.shape
m = mrapb(m, z=z, chunk_size=chunk_size)
shape_after = m.shape
self.assertTrue(shape_before == shape_after)
@compare_utils.skip_unless_alphafold_installed()
def test_compare(self):
def run_msa_row_att(msa_act, msa_mask, pair_act):
config = compare_utils.get_alphafold_config()
c_e = config.model.embeddings_and_evoformer.evoformer
msa_row = alphafold.model.modules.MSARowAttentionWithPairBias(
c_e.msa_row_attention_with_pair_bias, config.model.global_config
)
act = msa_row(msa_act=msa_act, msa_mask=msa_mask, pair_act=pair_act)
return act
f = hk.transform(run_msa_row_att)
n_res = consts.n_res
n_seq = consts.n_seq
msa_act = np.random.rand(n_seq, n_res, consts.c_m).astype(np.float32)
msa_mask = np.random.randint(low=0, high=2, size=(n_seq, n_res)).astype(
np.float32
)
pair_act = np.random.rand(n_res, n_res, consts.c_z).astype(np.float32)
# Fetch pretrained parameters (but only from one block)]
params = compare_utils.fetch_alphafold_module_weights(
"alphafold/alphafold_iteration/evoformer/evoformer_iteration/"
+ "msa_row_attention"
)
params = tree_map(lambda n: n[0], params, jax.numpy.DeviceArray)
out_gt = f.apply(
params, None, msa_act, msa_mask, pair_act
).block_until_ready()
out_gt = torch.as_tensor(np.array(out_gt))
model = compare_utils.get_global_pretrained_openfold()
out_repro = (
model.evoformer.blocks[0].msa_att_row(
torch.as_tensor(msa_act).cuda(),
z=torch.as_tensor(pair_act).cuda(),
chunk_size=4,
mask=torch.as_tensor(msa_mask).cuda(),
)
).cpu()
self.assertTrue(torch.mean(torch.abs(out_gt - out_repro)) < consts.eps)
class TestMSAColumnAttention(unittest.TestCase):
def test_shape(self):
batch_size = consts.batch_size
n_seq = consts.n_seq
n_res = consts.n_res
c_m = consts.c_m
c = 44
no_heads = 4
msaca = MSAColumnAttention(c_m, c, no_heads)
x = torch.rand((batch_size, n_seq, n_res, c_m))
shape_before = x.shape
x = msaca(x, chunk_size=None)
shape_after = x.shape
self.assertTrue(shape_before == shape_after)
@compare_utils.skip_unless_alphafold_installed()
def test_compare(self):
def run_msa_col_att(msa_act, msa_mask):
config = compare_utils.get_alphafold_config()
c_e = config.model.embeddings_and_evoformer.evoformer
msa_col = alphafold.model.modules.MSAColumnAttention(
c_e.msa_column_attention, config.model.global_config
)
act = msa_col(msa_act=msa_act, msa_mask=msa_mask)
return act
f = hk.transform(run_msa_col_att)
n_res = consts.n_res
n_seq = consts.n_seq
msa_act = np.random.rand(n_seq, n_res, consts.c_m).astype(np.float32)
msa_mask = np.random.randint(low=0, high=2, size=(n_seq, n_res)).astype(
np.float32
)
# Fetch pretrained parameters (but only from one block)]
params = compare_utils.fetch_alphafold_module_weights(
"alphafold/alphafold_iteration/evoformer/evoformer_iteration/"
+ "msa_column_attention"
)
params = tree_map(lambda n: n[0], params, jax.numpy.DeviceArray)
out_gt = f.apply(params, None, msa_act, msa_mask).block_until_ready()
out_gt = torch.as_tensor(np.array(out_gt))
model = compare_utils.get_global_pretrained_openfold()
out_repro = (
model.evoformer.blocks[0].msa_att_col(
torch.as_tensor(msa_act).cuda(),
chunk_size=4,
mask=torch.as_tensor(msa_mask).cuda(),
)
).cpu()
self.assertTrue(torch.mean(torch.abs(out_gt - out_repro)) < consts.eps)
class TestMSAColumnGlobalAttention(unittest.TestCase):
def test_shape(self):
batch_size = consts.batch_size
n_seq = consts.n_seq
n_res = consts.n_res
c_m = consts.c_m
c = 44
no_heads = 4
msagca = MSAColumnGlobalAttention(c_m, c, no_heads)
x = torch.rand((batch_size, n_seq, n_res, c_m))
shape_before = x.shape
x = msagca(x, chunk_size=None)
shape_after = x.shape
self.assertTrue(shape_before == shape_after)
@compare_utils.skip_unless_alphafold_installed()
def test_compare(self):
def run_msa_col_global_att(msa_act, msa_mask):
config = compare_utils.get_alphafold_config()
c_e = config.model.embeddings_and_evoformer.evoformer
msa_col = alphafold.model.modules.MSAColumnGlobalAttention(
c_e.msa_column_attention,
config.model.global_config,
name="msa_column_global_attention",
)
act = msa_col(msa_act=msa_act, msa_mask=msa_mask)
return act
f = hk.transform(run_msa_col_global_att)
n_res = consts.n_res
n_seq = consts.n_seq
c_e = consts.c_e
msa_act = np.random.rand(n_seq, n_res, c_e)
msa_mask = np.random.randint(low=0, high=2, size=(n_seq, n_res))
# Fetch pretrained parameters (but only from one block)]
params = compare_utils.fetch_alphafold_module_weights(
"alphafold/alphafold_iteration/evoformer/extra_msa_stack/"
+ "msa_column_global_attention"
)
params = tree_map(lambda n: n[0], params, jax.numpy.DeviceArray)
out_gt = f.apply(params, None, msa_act, msa_mask).block_until_ready()
out_gt = torch.as_tensor(np.array(out_gt.block_until_ready()))
model = compare_utils.get_global_pretrained_openfold()
out_repro = (
model.extra_msa_stack.blocks[0].msa_att_col(
torch.as_tensor(msa_act, dtype=torch.float32).cuda(),
chunk_size=4,
mask=torch.as_tensor(msa_mask, dtype=torch.float32).cuda(),
)
.cpu()
)
self.assertTrue(torch.max(torch.abs(out_gt - out_repro) < consts.eps))
if __name__ == "__main__":
unittest.main()
tests/test_outer_product_mean.py 0 → 100644
View file @ 13f8f163
# Copyright 2021 AlQuraishi Laboratory
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import torch
import numpy as np
import unittest
from openfold.model.outer_product_mean import OuterProductMean
from openfold.utils.tensor_utils import tree_map
import tests.compare_utils as compare_utils
from tests.config import consts
if compare_utils.alphafold_is_installed():
alphafold = compare_utils.import_alphafold()
import jax
import haiku as hk
class TestOuterProductMean(unittest.TestCase):
def test_shape(self):
c = 31
opm = OuterProductMean(consts.c_m, consts.c_z, c)
m = torch.rand(
(consts.batch_size, consts.n_seq, consts.n_res, consts.c_m)
)
mask = torch.randint(
0, 2, size=(consts.batch_size, consts.n_seq, consts.n_res)
)
m = opm(m, mask=mask, chunk_size=None)
self.assertTrue(
m.shape ==
(consts.batch_size, consts.n_res, consts.n_res, consts.c_z)
)
@compare_utils.skip_unless_alphafold_installed()
def test_opm_compare(self):
def run_opm(msa_act, msa_mask):
config = compare_utils.get_alphafold_config()
c_evo = config.model.embeddings_and_evoformer.evoformer
opm = alphafold.model.modules.OuterProductMean(
c_evo.outer_product_mean,
config.model.global_config,
consts.c_z,
)
act = opm(act=msa_act, mask=msa_mask)
return act
f = hk.transform(run_opm)
n_res = consts.n_res
n_seq = consts.n_seq
c_m = consts.c_m
msa_act = np.random.rand(n_seq, n_res, c_m).astype(np.float32) * 100
msa_mask = np.random.randint(low=0, high=2, size=(n_seq, n_res)).astype(
np.float32
)
# Fetch pretrained parameters (but only from one block)]
params = compare_utils.fetch_alphafold_module_weights(
"alphafold/alphafold_iteration/evoformer/"
+ "evoformer_iteration/outer_product_mean"
)
params = tree_map(lambda n: n[0], params, jax.numpy.DeviceArray)
out_gt = f.apply(params, None, msa_act, msa_mask).block_until_ready()
out_gt = torch.as_tensor(np.array(out_gt))
model = compare_utils.get_global_pretrained_openfold()
out_repro = (
model.evoformer.blocks[0].core
.outer_product_mean(
torch.as_tensor(msa_act).cuda(),
chunk_size=4,
mask=torch.as_tensor(msa_mask).cuda(),
)
.cpu()
)
# Even when correct, OPM has large, precision-related errors. It gets
# a special pass from consts.eps.
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < 5e-4)
if __name__ == "__main__":
unittest.main()
tests/test_pair_transition.py 0 → 100644
View file @ 13f8f163
# Copyright 2021 AlQuraishi Laboratory
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import torch
import numpy as np
import unittest
from openfold.model.pair_transition import PairTransition
from openfold.utils.tensor_utils import tree_map
import tests.compare_utils as compare_utils
from tests.config import consts
if compare_utils.alphafold_is_installed():
alphafold = compare_utils.import_alphafold()
import jax
import haiku as hk
class TestPairTransition(unittest.TestCase):
def test_shape(self):
c_z = consts.c_z
n = 4
pt = PairTransition(c_z, n)
batch_size = consts.batch_size
n_res = consts.n_res
z = torch.rand((batch_size, n_res, n_res, c_z))
mask = torch.randint(0, 2, size=(batch_size, n_res, n_res))
shape_before = z.shape
z = pt(z, mask=mask, chunk_size=None)
shape_after = z.shape
self.assertTrue(shape_before == shape_after)
@compare_utils.skip_unless_alphafold_installed()
def test_compare(self):
def run_pair_transition(pair_act, pair_mask):
config = compare_utils.get_alphafold_config()
c_e = config.model.embeddings_and_evoformer.evoformer
pt = alphafold.model.modules.Transition(
c_e.pair_transition,
config.model.global_config,
name="pair_transition",
)
act = pt(act=pair_act, mask=pair_mask)
return act
f = hk.transform(run_pair_transition)
n_res = consts.n_res
pair_act = np.random.rand(n_res, n_res, consts.c_z).astype(np.float32)
pair_mask = np.ones((n_res, n_res)).astype(np.float32) # no mask
# Fetch pretrained parameters (but only from one block)]
params = compare_utils.fetch_alphafold_module_weights(
"alphafold/alphafold_iteration/evoformer/evoformer_iteration/"
+ "pair_transition"
)
params = tree_map(lambda n: n[0], params, jax.numpy.DeviceArray)
out_gt = f.apply(params, None, pair_act, pair_mask).block_until_ready()
out_gt = torch.as_tensor(np.array(out_gt.block_until_ready()))
model = compare_utils.get_global_pretrained_openfold()
out_repro = (
model.evoformer.blocks[0].core
.pair_transition(
torch.as_tensor(pair_act, dtype=torch.float32).cuda(),
chunk_size=4,
mask=torch.as_tensor(pair_mask, dtype=torch.float32).cuda(),
)
.cpu()
)
self.assertTrue(torch.max(torch.abs(out_gt - out_repro) < consts.eps))
if __name__ == "__main__":
unittest.main()
tests/test_primitives.py 0 → 100644
View file @ 13f8f163
# Copyright 2021 AlQuraishi Laboratory
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import torch
import numpy as np
import unittest
from openfold.model.primitives import (
Attention,
)
from tests.config import consts
class TestLMA(unittest.TestCase):
def test_lma_vs_attention(self):
batch_size = consts.batch_size
c_hidden = 32
n = 2**12
no_heads = 4
q = torch.rand(batch_size, n, c_hidden).cuda()
kv = torch.rand(batch_size, n, c_hidden).cuda()
bias = [torch.rand(no_heads, 1, n)]
bias = [b.cuda() for b in bias]
gating_fill = torch.rand(c_hidden * no_heads, c_hidden)
o_fill = torch.rand(c_hidden, c_hidden * no_heads)
a = Attention(
c_hidden, c_hidden, c_hidden, c_hidden, no_heads
).cuda()
with torch.no_grad():
l = a(q, kv, biases=bias, use_lma=True)
real = a(q, kv, biases=bias)
self.assertTrue(torch.max(torch.abs(l - real)) < consts.eps)
if __name__ == "__main__":
unittest.main()
tests/test_structure_module.py 0 → 100644
View file @ 13f8f163
# Copyright 2021 AlQuraishi Laboratory
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import torch
import numpy as np
import unittest
from openfold.data.data_transforms import make_atom14_masks_np
from openfold.np.residue_constants import (
restype_rigid_group_default_frame,
restype_atom14_to_rigid_group,
restype_atom14_mask,
restype_atom14_rigid_group_positions,
restype_atom37_mask,
)
from openfold.model.structure_module import (
StructureModule,
StructureModuleTransition,
BackboneUpdate,
AngleResnet,
InvariantPointAttention,
)
import openfold.utils.feats as feats
from openfold.utils.rigid_utils import Rotation, Rigid
import tests.compare_utils as compare_utils
from tests.config import consts
from tests.data_utils import (
random_affines_4x4,
)
if compare_utils.alphafold_is_installed():
alphafold = compare_utils.import_alphafold()
import jax
import haiku as hk
class TestStructureModule(unittest.TestCase):
def test_structure_module_shape(self):
batch_size = consts.batch_size
n = consts.n_res
c_s = consts.c_s
c_z = consts.c_z
c_ipa = 13
c_resnet = 17
no_heads_ipa = 6
no_query_points = 4
no_value_points = 4
dropout_rate = 0.1
no_layers = 3
no_transition_layers = 3
no_resnet_layers = 3
ar_epsilon = 1e-6
no_angles = 7
trans_scale_factor = 10
inf = 1e5
sm = StructureModule(
c_s,
c_z,
c_ipa,
c_resnet,
no_heads_ipa,
no_query_points,
no_value_points,
dropout_rate,
no_layers,
no_transition_layers,
no_resnet_layers,
no_angles,
trans_scale_factor,
ar_epsilon,
inf,
)
s = torch.rand((batch_size, n, c_s))
z = torch.rand((batch_size, n, n, c_z))
f = torch.randint(low=0, high=21, size=(batch_size, n)).long()
out = sm({"single": s, "pair": z}, f)
self.assertTrue(out["frames"].shape == (no_layers, batch_size, n, 7))
self.assertTrue(
out["angles"].shape == (no_layers, batch_size, n, no_angles, 2)
)
self.assertTrue(
out["positions"].shape == (no_layers, batch_size, n, 14, 3)
)
def test_structure_module_transition_shape(self):
batch_size = 2
n = 5
c = 7
num_layers = 3
dropout = 0.1
smt = StructureModuleTransition(c, num_layers, dropout)
s = torch.rand((batch_size, n, c))
shape_before = s.shape
s = smt(s)
shape_after = s.shape
self.assertTrue(shape_before == shape_after)
@compare_utils.skip_unless_alphafold_installed()
def test_structure_module_compare(self):
config = compare_utils.get_alphafold_config()
c_sm = config.model.heads.structure_module
c_global = config.model.global_config
def run_sm(representations, batch):
sm = alphafold.model.folding.StructureModule(c_sm, c_global)
representations = {
k: jax.lax.stop_gradient(v) for k, v in representations.items()
}
batch = {k: jax.lax.stop_gradient(v) for k, v in batch.items()}
return sm(representations, batch, is_training=False)
f = hk.transform(run_sm)
n_res = 200
representations = {
"single": np.random.rand(n_res, consts.c_s).astype(np.float32),
"pair": np.random.rand(n_res, n_res, consts.c_z).astype(np.float32),
}
batch = {
"seq_mask": np.random.randint(0, 2, (n_res,)).astype(np.float32),
"aatype": np.random.randint(0, 21, (n_res,)),
}
batch["atom14_atom_exists"] = np.take(
restype_atom14_mask, batch["aatype"], axis=0
)
batch["atom37_atom_exists"] = np.take(
restype_atom37_mask, batch["aatype"], axis=0
)
batch.update(make_atom14_masks_np(batch))
params = compare_utils.fetch_alphafold_module_weights(
"alphafold/alphafold_iteration/structure_module"
)
key = jax.random.PRNGKey(42)
out_gt = f.apply(params, key, representations, batch)
out_gt = torch.as_tensor(
np.array(out_gt["final_atom14_positions"].block_until_ready())
)
model = compare_utils.get_global_pretrained_openfold()
out_repro = model.structure_module(
{
"single": torch.as_tensor(representations["single"]).cuda(),
"pair": torch.as_tensor(representations["pair"]).cuda(),
},
torch.as_tensor(batch["aatype"]).cuda(),
mask=torch.as_tensor(batch["seq_mask"]).cuda(),
inplace_safe=False,
)
out_repro = out_repro["positions"][-1].cpu()
# The structure module, thanks to angle normalization, is very volatile
# We only assess the mean here. Heuristically speaking, it seems to
# have lower error in general on real rather than synthetic data.
self.assertTrue(torch.mean(torch.abs(out_gt - out_repro)) < 0.05)
class TestInvariantPointAttention(unittest.TestCase):
def test_shape(self):
c_m = 13
c_z = 17
c_hidden = 19
no_heads = 5
no_qp = 7
no_vp = 11
batch_size = 2
n_res = 23
s = torch.rand((batch_size, n_res, c_m))
z = torch.rand((batch_size, n_res, n_res, c_z))
mask = torch.ones((batch_size, n_res))
rot_mats = torch.rand((batch_size, n_res, 3, 3))
rots = Rotation(rot_mats=rot_mats, quats=None)
trans = torch.rand((batch_size, n_res, 3))
r = Rigid(rots, trans)
ipa = InvariantPointAttention(
c_m, c_z, c_hidden, no_heads, no_qp, no_vp
)
shape_before = s.shape
s = ipa(s, z, r, mask)
self.assertTrue(s.shape == shape_before)
@compare_utils.skip_unless_alphafold_installed()
def test_ipa_compare(self):
def run_ipa(act, static_feat_2d, mask, affine):
config = compare_utils.get_alphafold_config()
ipa = alphafold.model.folding.InvariantPointAttention(
config.model.heads.structure_module,
config.model.global_config,
)
attn = ipa(
inputs_1d=act,
inputs_2d=static_feat_2d,
mask=mask,
affine=affine,
)
return attn
f = hk.transform(run_ipa)
n_res = consts.n_res
c_s = consts.c_s
c_z = consts.c_z
sample_act = np.random.rand(n_res, c_s)
sample_2d = np.random.rand(n_res, n_res, c_z)
sample_mask = np.ones((n_res, 1))
affines = random_affines_4x4((n_res,))
rigids = alphafold.model.r3.rigids_from_tensor4x4(affines)
quats = alphafold.model.r3.rigids_to_quataffine(rigids)
transformations = Rigid.from_tensor_4x4(
torch.as_tensor(affines).float().cuda()
)
sample_affine = quats
ipa_params = compare_utils.fetch_alphafold_module_weights(
"alphafold/alphafold_iteration/structure_module/"
+ "fold_iteration/invariant_point_attention"
)
out_gt = f.apply(
ipa_params, None, sample_act, sample_2d, sample_mask, sample_affine
).block_until_ready()
out_gt = torch.as_tensor(np.array(out_gt))
with torch.no_grad():
model = compare_utils.get_global_pretrained_openfold()
out_repro = model.structure_module.ipa(
torch.as_tensor(sample_act).float().cuda(),
torch.as_tensor(sample_2d).float().cuda(),
transformations,
torch.as_tensor(sample_mask.squeeze(-1)).float().cuda(),
).cpu()
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < consts.eps)
class TestAngleResnet(unittest.TestCase):
def test_shape(self):
batch_size = 2
n = 3
c_s = 13
c_hidden = 11
no_layers = 5
no_angles = 7
epsilon = 1e-12
ar = AngleResnet(c_s, c_hidden, no_layers, no_angles, epsilon)
a = torch.rand((batch_size, n, c_s))
a_initial = torch.rand((batch_size, n, c_s))
_, a = ar(a, a_initial)
self.assertTrue(a.shape == (batch_size, n, no_angles, 2))
if __name__ == "__main__":
unittest.main()
tests/test_template.py 0 → 100644
View file @ 13f8f163
# Copyright 2021 AlQuraishi Laboratory
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import torch
import numpy as np
import unittest
from openfold.model.template import (
TemplatePointwiseAttention,
TemplatePairStack,
)
from openfold.utils.tensor_utils import tree_map
import tests.compare_utils as compare_utils
from tests.config import consts
from tests.data_utils import random_template_feats
if compare_utils.alphafold_is_installed():
alphafold = compare_utils.import_alphafold()
import jax
import haiku as hk
class TestTemplatePointwiseAttention(unittest.TestCase):
def test_shape(self):
batch_size = consts.batch_size
n_seq = consts.n_seq
c_t = consts.c_t
c_z = consts.c_z
c = 26
no_heads = 13
n_res = consts.n_res
inf = 1e7
tpa = TemplatePointwiseAttention(
c_t, c_z, c, no_heads, inf=inf
)
t = torch.rand((batch_size, n_seq, n_res, n_res, c_t))
z = torch.rand((batch_size, n_res, n_res, c_z))
z_update = tpa(t, z, chunk_size=None)
self.assertTrue(z_update.shape == z.shape)
class TestTemplatePairStack(unittest.TestCase):
def test_shape(self):
batch_size = consts.batch_size
c_t = consts.c_t
c_hidden_tri_att = 7
c_hidden_tri_mul = 7
no_blocks = 2
no_heads = 4
pt_inner_dim = 15
dropout = 0.25
n_templ = consts.n_templ
n_res = consts.n_res
blocks_per_ckpt = None
chunk_size = 4
inf = 1e7
eps = 1e-7
tpe = TemplatePairStack(
c_t,
c_hidden_tri_att=c_hidden_tri_att,
c_hidden_tri_mul=c_hidden_tri_mul,
no_blocks=no_blocks,
no_heads=no_heads,
pair_transition_n=pt_inner_dim,
dropout_rate=dropout,
blocks_per_ckpt=None,
inf=inf,
eps=eps,
)
t = torch.rand((batch_size, n_templ, n_res, n_res, c_t))
mask = torch.randint(0, 2, (batch_size, n_templ, n_res, n_res))
shape_before = t.shape
t = tpe(t, mask, chunk_size=chunk_size)
shape_after = t.shape
self.assertTrue(shape_before == shape_after)
@compare_utils.skip_unless_alphafold_installed()
def test_compare(self):
def run_template_pair_stack(pair_act, pair_mask):
config = compare_utils.get_alphafold_config()
c_ee = config.model.embeddings_and_evoformer
tps = alphafold.model.modules.TemplatePairStack(
c_ee.template.template_pair_stack,
config.model.global_config,
name="template_pair_stack",
)
act = tps(pair_act, pair_mask, is_training=False)
ln = hk.LayerNorm([-1], True, True, name="output_layer_norm")
act = ln(act)
return act
f = hk.transform(run_template_pair_stack)
n_res = consts.n_res
pair_act = np.random.rand(n_res, n_res, consts.c_t).astype(np.float32)
pair_mask = np.random.randint(
low=0, high=2, size=(n_res, n_res)
).astype(np.float32)
params = compare_utils.fetch_alphafold_module_weights(
"alphafold/alphafold_iteration/evoformer/template_embedding/"
+ "single_template_embedding/template_pair_stack"
)
params.update(
compare_utils.fetch_alphafold_module_weights(
"alphafold/alphafold_iteration/evoformer/template_embedding/"
+ "single_template_embedding/output_layer_norm"
)
)
out_gt = f.apply(
params, jax.random.PRNGKey(42), pair_act, pair_mask
).block_until_ready()
out_gt = torch.as_tensor(np.array(out_gt))
model = compare_utils.get_global_pretrained_openfold()
out_repro = model.template_pair_stack(
torch.as_tensor(pair_act).unsqueeze(-4).cuda(),
torch.as_tensor(pair_mask).unsqueeze(-3).cuda(),
chunk_size=None,
_mask_trans=False,
).cpu()
self.assertTrue(torch.max(torch.abs(out_gt - out_repro)) < consts.eps)
class Template(unittest.TestCase):
@compare_utils.skip_unless_alphafold_installed()
def test_compare(self):
def test_template_embedding(pair, batch, mask_2d):
config = compare_utils.get_alphafold_config()
te = alphafold.model.modules.TemplateEmbedding(
config.model.embeddings_and_evoformer.template,
config.model.global_config,
)
act = te(pair, batch, mask_2d, is_training=False)
return act
f = hk.transform(test_template_embedding)
n_res = consts.n_res
n_templ = consts.n_templ
pair_act = np.random.rand(n_res, n_res, consts.c_z).astype(np.float32)
batch = random_template_feats(n_templ, n_res)
batch["template_all_atom_masks"] = batch["template_all_atom_mask"]
pair_mask = np.random.randint(0, 2, (n_res, n_res)).astype(np.float32)
# Fetch pretrained parameters (but only from one block)]
params = compare_utils.fetch_alphafold_module_weights(
"alphafold/alphafold_iteration/evoformer/template_embedding"
)
out_gt = f.apply(
params, jax.random.PRNGKey(42), pair_act, batch, pair_mask
).block_until_ready()
out_gt = torch.as_tensor(np.array(out_gt))
inds = np.random.randint(0, 21, (n_res,))
batch["target_feat"] = np.eye(22)[inds]
model = compare_utils.get_global_pretrained_openfold()
out_repro = model.embed_templates(
{k: torch.as_tensor(v).cuda() for k, v in batch.items()},
torch.as_tensor(pair_act).cuda(),
torch.as_tensor(pair_mask).cuda(),
templ_dim=0,
inplace_safe=False
)
out_repro = out_repro["template_pair_embedding"]
out_repro = out_repro.cpu()
self.assertTrue(torch.max(torch.abs(out_gt - out_repro) < consts.eps))
if __name__ == "__main__":
unittest.main()
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