data_3LO1
# 
_entry.id   3LO1 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    4.007 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB  3LO1       
RCSB RCSB057515 
# 
loop_
_database_PDB_rev.num 
_database_PDB_rev.date 
_database_PDB_rev.date_original 
_database_PDB_rev.mod_type 
_database_PDB_rev.replaces 
_database_PDB_rev.status 
1 2010-03-09 2010-02-03 0 3LO1 ? 
2 2010-04-14 ?          1 3LO1 ? 
3 2010-06-02 ?          1 3LO1 ? 
4 2011-07-13 ?          1 3LO1 ? 
# 
loop_
_database_PDB_rev_record.rev_num 
_database_PDB_rev_record.type 
_database_PDB_rev_record.details 
2 JRNL  ? 
3 JRNL  ? 
4 VERSN ? 
# 
loop_
_pdbx_database_related.db_name 
_pdbx_database_related.db_id 
_pdbx_database_related.details 
_pdbx_database_related.content_type 
PDB 3GNY 'Crystal structure of human alpha-defensin 1' unspecified 
PDB 3LNZ .                                             unspecified 
PDB 3LO2 .                                             unspecified 
PDB 3LO4 .                                             unspecified 
PDB 3LO9 .                                             unspecified 
PDB 3LOE .                                             unspecified 
# 
_pdbx_database_status.entry_id                       3LO1 
_pdbx_database_status.status_code                    REL 
_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.dep_release_code_coordinates   'HOLD FOR PUBLICATION' 
_pdbx_database_status.dep_release_code_struct_fact   'HOLD FOR PUBLICATION' 
_pdbx_database_status.dep_release_code_sequence      'RELEASE NOW' 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
'Pazgier, M.' 1 
'Lu, W.'      2 
# 
_citation.id                        primary 
_citation.title                     'Trp-26 imparts functional versatility to human alpha-defensin HNP1.' 
_citation.journal_abbrev            J.Biol.Chem. 
_citation.journal_volume            285 
_citation.page_first                16275 
_citation.page_last                 16285 
_citation.year                      2010 
_citation.journal_id_ASTM           JBCHA3 
_citation.country                   US 
_citation.journal_id_ISSN           0021-9258 
_citation.journal_id_CSD            0071 
_citation.book_publisher            ? 
_citation.pdbx_database_id_PubMed   20220136 
_citation.pdbx_database_id_DOI      10.1074/jbc.M110.102749 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Wei, G.'      1  
primary 'Pazgier, M.'  2  
primary 'de Leeuw, E.' 3  
primary 'Rajabi, M.'   4  
primary 'Li, J.'       5  
primary 'Zou, G.'      6  
primary 'Jung, G.'     7  
primary 'Yuan, W.'     8  
primary 'Lu, W.Y.'     9  
primary 'Lehrer, R.I.' 10 
primary 'Lu, W.'       11 
# 
_cell.entry_id           3LO1 
_cell.length_a           33.463 
_cell.length_b           74.649 
_cell.length_c           25.866 
_cell.angle_alpha        90.00 
_cell.angle_beta         90.00 
_cell.angle_gamma        90.00 
_cell.Z_PDB              8 
_cell.pdbx_unique_axis   ? 
# 
_symmetry.entry_id                         3LO1 
_symmetry.space_group_name_H-M             'C 2 2 2' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                ? 
# 
loop_
_entity.id 
_entity.type 
_entity.src_method 
_entity.pdbx_description 
_entity.formula_weight 
_entity.pdbx_number_of_molecules 
_entity.details 
_entity.pdbx_mutation 
_entity.pdbx_fragment 
_entity.pdbx_ec 
1 polymer     syn 'Neutrophil defensin 1'      3360.018 1  ? Y16A 'UNP residues 65-94' ? 
2 non-polymer syn '2-(2-METHOXYETHOXY)ETHANOL' 120.148  1  ? ?    ?                    ? 
3 non-polymer syn 'AZIDE ION'                  42.020   2  ? ?    ?                    ? 
4 water       nat water                        18.015   29 ? ?    ?                    ? 
# 
loop_
_entity_keywords.entity_id 
_entity_keywords.text 
1 ? 
2 ? 
3 ? 
4 ? 
# 
loop_
_entity_name_com.entity_id 
_entity_name_com.name 
1 'HNP-1, HP-1, HP1, Defensin, alpha 1, HP 1-56, Neutrophil defensin 2, HNP-2, HP-2, HP2' 
2 ?                                                                                       
3 ?                                                                                       
4 ?                                                                                       
# 
_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       ACYCRIPACIAGERRAGTCIYQGRLWAFCC 
_entity_poly.pdbx_seq_one_letter_code_can   ACYCRIPACIAGERRAGTCIYQGRLWAFCC 
_entity_poly.pdbx_strand_id                 A 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  ALA n 
1 2  CYS n 
1 3  TYR n 
1 4  CYS n 
1 5  ARG n 
1 6  ILE n 
1 7  PRO n 
1 8  ALA n 
1 9  CYS n 
1 10 ILE n 
1 11 ALA n 
1 12 GLY n 
1 13 GLU n 
1 14 ARG n 
1 15 ARG n 
1 16 ALA n 
1 17 GLY n 
1 18 THR n 
1 19 CYS n 
1 20 ILE n 
1 21 TYR n 
1 22 GLN n 
1 23 GLY n 
1 24 ARG n 
1 25 LEU n 
1 26 TRP n 
1 27 ALA n 
1 28 PHE n 
1 29 CYS n 
1 30 CYS n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.organism_scientific    ? 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       ? 
_pdbx_entity_src_syn.details                'The peptide is naturally found in HUMAN' 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    UNP 
_struct_ref.db_code                    DEF1_HUMAN 
_struct_ref.pdbx_db_accession          P59665 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   ACYCRIPACIAGERRYGTCIYQGRLWAFCC 
_struct_ref.pdbx_align_begin           65 
_struct_ref.biol_id                    . 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              3LO1 
_struct_ref_seq.pdbx_strand_id                A 
_struct_ref_seq.seq_align_beg                 1 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 30 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             P59665 
_struct_ref_seq.db_align_beg                  65 
_struct_ref_seq.db_align_end                  94 
_struct_ref_seq.pdbx_auth_seq_align_beg       1 
_struct_ref_seq.pdbx_auth_seq_align_end       30 
# 
_struct_ref_seq_dif.align_id                     1 
_struct_ref_seq_dif.pdbx_pdb_id_code             3LO1 
_struct_ref_seq_dif.mon_id                       ALA 
_struct_ref_seq_dif.pdbx_pdb_strand_id           A 
_struct_ref_seq_dif.seq_num                      16 
_struct_ref_seq_dif.pdbx_pdb_ins_code            ? 
_struct_ref_seq_dif.pdbx_seq_db_name             UNP 
_struct_ref_seq_dif.pdbx_seq_db_accession_code   P59665 
_struct_ref_seq_dif.db_mon_id                    TYR 
_struct_ref_seq_dif.pdbx_seq_db_seq_num          80 
_struct_ref_seq_dif.details                      ENGINEERED 
_struct_ref_seq_dif.pdbx_auth_seq_num            16 
_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'     89.094  
CYS 'L-peptide linking' y CYSTEINE                     ?          'C3 H7 N O2 S'   121.154 
TYR 'L-peptide linking' y TYROSINE                     ?          'C9 H11 N O3'    181.191 
ARG 'L-peptide linking' y ARGININE                     ?          'C6 H15 N4 O2 1' 175.210 
ILE 'L-peptide linking' y ISOLEUCINE                   ?          'C6 H13 N O2'    131.174 
PRO 'L-peptide linking' y PROLINE                      ?          'C5 H9 N O2'     115.132 
GLY 'PEPTIDE LINKING'   y GLYCINE                      ?          'C2 H5 N O2'     75.067  
GLU 'L-peptide linking' y 'GLUTAMIC ACID'              ?          'C5 H9 N O4'     147.130 
THR 'L-peptide linking' y THREONINE                    ?          'C4 H9 N O3'     119.120 
GLN 'L-peptide linking' y GLUTAMINE                    ?          'C5 H10 N2 O3'   146.146 
LEU 'L-peptide linking' y LEUCINE                      ?          'C6 H13 N O2'    131.174 
TRP 'L-peptide linking' y TRYPTOPHAN                   ?          'C11 H12 N2 O2'  204.228 
PHE 'L-peptide linking' y PHENYLALANINE                ?          'C9 H11 N O2'    165.191 
PG0 NON-POLYMER         . '2-(2-METHOXYETHOXY)ETHANOL' 'PEG 6000' 'C5 H12 O3'      120.148 
AZI NON-POLYMER         . 'AZIDE ION'                  ?          'N3 -1'          42.020  
HOH NON-POLYMER         . WATER                        ?          'H2 O'           18.015  
# 
_exptl.entry_id          3LO1 
_exptl.method            'X-RAY DIFFRACTION' 
_exptl.crystals_number   1 
# 
_exptl_crystal.id                    1 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_Matthews      2.40 
_exptl_crystal.density_percent_sol   48.83 
_exptl_crystal.description           ? 
# 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.method          'VAPOR DIFFUSION, HANGING DROP' 
_exptl_crystal_grow.temp            298 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.pH              4.6 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.pdbx_details    
;25% PEG 4,000; 0.2 M ammonium sulfate; 0.1 M sodium acetate, pH 4.6 
, VAPOR DIFFUSION, HANGING DROP, temperature 298K
;
# 
_diffrn.id                     1 
_diffrn.ambient_temp           100 
_diffrn.ambient_temp_details   ? 
_diffrn.crystal_id             1 
# 
_diffrn_detector.diffrn_id              1 
_diffrn_detector.detector               'IMAGE PLATE' 
_diffrn_detector.type                   'RIGAKU RAXIS IV++' 
_diffrn_detector.pdbx_collection_date   2009-04-01 
_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                    ? 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.54 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.diffrn_id                   1 
_diffrn_source.source                      'ROTATING ANODE' 
_diffrn_source.type                        'RIGAKU MICROMAX-007' 
_diffrn_source.pdbx_synchrotron_site       ? 
_diffrn_source.pdbx_synchrotron_beamline   ? 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_wavelength_list        1.54 
# 
_reflns.entry_id                     3LO1 
_reflns.observed_criterion_sigma_I   ? 
_reflns.observed_criterion_sigma_F   ? 
_reflns.d_resolution_low             37.325 
_reflns.d_resolution_high            1.563 
_reflns.number_obs                   4857 
_reflns.number_all                   4861 
_reflns.percent_possible_obs         99 
_reflns.pdbx_Rmerge_I_obs            0.09 
_reflns.pdbx_Rsym_value              0.111 
_reflns.pdbx_netI_over_sigmaI        28.3 
_reflns.B_iso_Wilson_estimate        ? 
_reflns.pdbx_redundancy              13.3 
_reflns.pdbx_ordinal                 1 
_reflns.pdbx_diffrn_id               1 
# 
_reflns_shell.d_res_high             1.56 
_reflns_shell.d_res_low              1.59 
_reflns_shell.percent_possible_all   87.3 
_reflns_shell.Rmerge_I_obs           0.192 
_reflns_shell.pdbx_Rsym_value        0.202 
_reflns_shell.meanI_over_sigI_obs    16 
_reflns_shell.pdbx_redundancy        12.2 
_reflns_shell.pdbx_ordinal           1 
_reflns_shell.pdbx_diffrn_id         1 
# 
_computing.entry_id                           3LO1 
_computing.pdbx_data_reduction_ii             DENZO 
_computing.pdbx_data_reduction_ds             SCALEPACK 
_computing.data_collection                    HKL-2000 
_computing.structure_solution                 phaser 
_computing.structure_refinement               'REFMAC 5.5.0070' 
_computing.pdbx_structure_refinement_method   ? 
# 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.entry_id                                 3LO1 
_refine.ls_number_reflns_obs                     4337 
_refine.ls_number_reflns_all                     ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          . 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.ls_d_res_low                             20.00 
_refine.ls_d_res_high                            1.60 
_refine.ls_percent_reflns_obs                    99.98 
_refine.ls_R_factor_obs                          0.18777 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_R_work                       0.18601 
_refine.ls_R_factor_R_free                       0.22464 
_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                  213 
_refine.ls_number_parameters                     ? 
_refine.ls_number_restraints                     ? 
_refine.occupancy_min                            0.50 
_refine.occupancy_max                            1.00 
_refine.correlation_coeff_Fo_to_Fc               0.964 
_refine.correlation_coeff_Fo_to_Fc_free          0.950 
_refine.B_iso_mean                               20.450 
_refine.aniso_B[1][1]                            0.14 
_refine.aniso_B[2][2]                            0.61 
_refine.aniso_B[3][3]                            -0.76 
_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                    'BABINET MODEL WITH MASK' 
_refine.solvent_model_param_ksol                 ? 
_refine.solvent_model_param_bsol                 ? 
_refine.pdbx_solvent_vdw_probe_radii             1.40 
_refine.pdbx_solvent_ion_probe_radii             0.80 
_refine.pdbx_solvent_shrinkage_radii             0.80 
_refine.pdbx_ls_cross_valid_method               THROUGHOUT 
_refine.details                                  'U VALUES      : RESIDUAL ONLY' 
_refine.pdbx_starting_model                      'PDB ENTRY 3GNY' 
_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                       0.088 
_refine.pdbx_overall_ESU_R_Free                  0.092 
_refine.overall_SU_ML                            0.061 
_refine.pdbx_overall_phase_error                 ? 
_refine.overall_SU_B                             4.133 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
_refine.pdbx_TLS_residual_ADP_flag               'LIKELY RESIDUAL' 
_refine.pdbx_diffrn_id                           1 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        231 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         14 
_refine_hist.number_atoms_solvent             29 
_refine_hist.number_atoms_total               274 
_refine_hist.d_res_high                       1.60 
_refine_hist.d_res_low                        20.00 
# 
loop_
_refine_ls_restr.type 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.weight 
_refine_ls_restr.number 
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.pdbx_restraint_function 
r_bond_refined_d             0.018  0.022  ? 250 'X-RAY DIFFRACTION' ? 
r_bond_other_d               ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_angle_refined_deg          1.676  1.961  ? 332 'X-RAY DIFFRACTION' ? 
r_angle_other_deg            ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_dihedral_angle_1_deg       6.896  5.000  ? 29  'X-RAY DIFFRACTION' ? 
r_dihedral_angle_2_deg       20.720 18.000 ? 10  'X-RAY DIFFRACTION' ? 
r_dihedral_angle_3_deg       14.965 15.000 ? 35  'X-RAY DIFFRACTION' ? 
r_dihedral_angle_4_deg       15.449 15.000 ? 4   'X-RAY DIFFRACTION' ? 
r_chiral_restr               0.127  0.200  ? 32  'X-RAY DIFFRACTION' ? 
r_gen_planes_refined         0.009  0.021  ? 185 'X-RAY DIFFRACTION' ? 
r_gen_planes_other           ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_nbd_refined                ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_nbd_other                  ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_nbtor_refined              ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_nbtor_other                ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_xyhbond_nbd_refined        ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_xyhbond_nbd_other          ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_metal_ion_refined          ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_metal_ion_other            ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_vdw_refined       ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_vdw_other         ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_hbond_refined     ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_hbond_other       ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_metal_ion_refined ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_metal_ion_other   ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_mcbond_it                  1.127  1.500  ? 148 'X-RAY DIFFRACTION' ? 
r_mcbond_other               ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_mcangle_it                 2.046  2.000  ? 232 'X-RAY DIFFRACTION' ? 
r_scbond_it                  3.822  3.000  ? 102 'X-RAY DIFFRACTION' ? 
r_scangle_it                 5.472  4.500  ? 100 'X-RAY DIFFRACTION' ? 
r_rigid_bond_restr           ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_sphericity_free            ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_sphericity_bonded          ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
# 
loop_
_refine_ls_restr_ncs.dom_id 
_refine_ls_restr_ncs.pdbx_auth_asym_id 
_refine_ls_restr_ncs.pdbx_number 
_refine_ls_restr_ncs.rms_dev_position 
_refine_ls_restr_ncs.weight_position 
_refine_ls_restr_ncs.pdbx_type 
_refine_ls_restr_ncs.pdbx_ens_id 
_refine_ls_restr_ncs.pdbx_ordinal 
_refine_ls_restr_ncs.pdbx_refine_id 
1 A 231 0.00 5.00  'loose positional' 1 1 'X-RAY DIFFRACTION' 
1 A 231 0.00 10.00 'loose thermal'    1 2 'X-RAY DIFFRACTION' 
# 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.pdbx_total_number_of_bins_used   20 
_refine_ls_shell.d_res_high                       1.600 
_refine_ls_shell.d_res_low                        1.641 
_refine_ls_shell.number_reflns_R_work             311 
_refine_ls_shell.R_factor_R_work                  0.223 
_refine_ls_shell.percent_reflns_obs               99.70 
_refine_ls_shell.R_factor_R_free                  0.220 
_refine_ls_shell.R_factor_R_free_error            ? 
_refine_ls_shell.percent_reflns_R_free            ? 
_refine_ls_shell.number_reflns_R_free             16 
_refine_ls_shell.number_reflns_all                ? 
_refine_ls_shell.R_factor_all                     ? 
# 
loop_
_struct_ncs_dom.id 
_struct_ncs_dom.details 
_struct_ncs_dom.pdbx_ens_id 
1 A 1 
2 A 1 
# 
loop_
_struct_ncs_dom_lim.dom_id 
_struct_ncs_dom_lim.beg_auth_asym_id 
_struct_ncs_dom_lim.beg_auth_seq_id 
_struct_ncs_dom_lim.end_auth_asym_id 
_struct_ncs_dom_lim.end_auth_seq_id 
_struct_ncs_dom_lim.pdbx_component_id 
_struct_ncs_dom_lim.pdbx_refine_code 
_struct_ncs_dom_lim.beg_label_asym_id 
_struct_ncs_dom_lim.beg_label_comp_id 
_struct_ncs_dom_lim.beg_label_seq_id 
_struct_ncs_dom_lim.beg_label_alt_id 
_struct_ncs_dom_lim.end_label_asym_id 
_struct_ncs_dom_lim.end_label_comp_id 
_struct_ncs_dom_lim.end_label_seq_id 
_struct_ncs_dom_lim.end_label_alt_id 
_struct_ncs_dom_lim.pdbx_ens_id 
_struct_ncs_dom_lim.selection_details 
1 A 1 A 30 1 6 ? ? ? ? ? ? ? ? 1 ? 
2 A 1 A 30 1 6 ? ? ? ? ? ? ? ? 1 ? 
# 
_struct_ncs_ens.id   1 
# 
_struct.entry_id                  3LO1 
_struct.title                     'Crystal structure of human alpha-defensin 1 (Y16A mutant)' 
_struct.pdbx_descriptor           'Neutrophil defensin 1' 
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        3LO1 
_struct_keywords.text            
;ANTIMICROBIAL PEPTIDE, HUMAN ALPHA DEFENSIN 1, HUMAN NEUTROPHIL PEPTIDE 1, HNP1, ANTIBIOTIC, ANTIMICROBIAL, Antiviral defense, Defensin, Disulfide bond, Fungicide, Phosphoprotein, Secreted, ANTIMICROBIAL PROTEIN
;
_struct_keywords.pdbx_keywords   'ANTIMICROBIAL 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 2 ? 
C N N 3 ? 
D N N 3 ? 
E N N 4 ? 
# 
_struct_biol.id        1 
_struct_biol.details   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
disulf1 disulf ? A CYS 2 SG ? ? ? 1_555 A CYS 30 SG ? ? A CYS 2 A CYS 30 1_555 ? ? ? ? ? ? ? 2.055 ? 
disulf2 disulf ? A CYS 4 SG ? ? ? 1_555 A CYS 19 SG ? ? A CYS 4 A CYS 19 1_555 ? ? ? ? ? ? ? 2.008 ? 
disulf3 disulf ? A CYS 9 SG ? ? ? 1_555 A CYS 29 SG ? ? A CYS 9 A CYS 29 1_555 ? ? ? ? ? ? ? 2.014 ? 
# 
_struct_conn_type.id          disulf 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
_struct_mon_prot_cis.pdbx_id                1 
_struct_mon_prot_cis.label_comp_id          ILE 
_struct_mon_prot_cis.label_seq_id           6 
_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           ILE 
_struct_mon_prot_cis.auth_seq_id            6 
_struct_mon_prot_cis.auth_asym_id           A 
_struct_mon_prot_cis.pdbx_label_comp_id_2   PRO 
_struct_mon_prot_cis.pdbx_label_seq_id_2    7 
_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    PRO 
_struct_mon_prot_cis.pdbx_auth_seq_id_2     7 
_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       7.33 
# 
_struct_sheet.id               A 
_struct_sheet.type             ? 
_struct_sheet.number_strands   3 
_struct_sheet.details          ? 
# 
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 ? anti-parallel 
# 
loop_
_struct_sheet_range.sheet_id 
_struct_sheet_range.id 
_struct_sheet_range.beg_label_comp_id 
_struct_sheet_range.beg_label_asym_id 
_struct_sheet_range.beg_label_seq_id 
_struct_sheet_range.pdbx_beg_PDB_ins_code 
_struct_sheet_range.end_label_comp_id 
_struct_sheet_range.end_label_asym_id 
_struct_sheet_range.end_label_seq_id 
_struct_sheet_range.pdbx_end_PDB_ins_code 
_struct_sheet_range.symmetry 
_struct_sheet_range.beg_auth_comp_id 
_struct_sheet_range.beg_auth_asym_id 
_struct_sheet_range.beg_auth_seq_id 
_struct_sheet_range.end_auth_comp_id 
_struct_sheet_range.end_auth_asym_id 
_struct_sheet_range.end_auth_seq_id 
A 1 TYR A 3  ? ARG A 5  ? ? TYR A 3  ARG A 5  
A 2 ARG A 24 ? CYS A 30 ? ? ARG A 24 CYS A 30 
A 3 ARG A 14 ? TYR A 21 ? ? ARG A 14 TYR A 21 
# 
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 TYR A 3  ? N TYR A 3  O CYS A 29 ? O CYS A 29 
A 2 3 O TRP A 26 ? O TRP A 26 N CYS A 19 ? N CYS A 19 
# 
loop_
_struct_site.id 
_struct_site.details 
_struct_site.pdbx_evidence_code 
AC1 'BINDING SITE FOR RESIDUE PG0 A 6108' SOFTWARE 
AC2 'BINDING SITE FOR RESIDUE AZI A 1798' SOFTWARE 
AC3 'BINDING SITE FOR RESIDUE AZI A 31'   SOFTWARE 
# 
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 4 CYS A 2  ? CYS A 2  . . 1_555 ? 
2  AC1 4 TYR A 3  ? TYR A 3  . . 3_556 ? 
3  AC1 4 CYS A 4  ? CYS A 4  . . 3_556 ? 
4  AC1 4 PHE A 28 ? PHE A 28 . . 1_555 ? 
5  AC2 6 GLY A 23 ? GLY A 23 . . 1_555 ? 
6  AC2 6 ARG A 24 ? ARG A 24 . . 1_555 ? 
7  AC2 6 ARG A 24 ? ARG A 24 . . 3_555 ? 
8  AC2 6 ARG A 24 ? ARG A 24 . . 4_555 ? 
9  AC2 6 LEU A 25 ? LEU A 25 . . 1_555 ? 
10 AC2 6 HOH E .  ? HOH A 52 . . 1_555 ? 
11 AC3 8 ALA A 1  ? ALA A 1  . . 6_445 ? 
12 AC3 8 ALA A 1  ? ALA A 1  . . 1_555 ? 
13 AC3 8 TYR A 3  ? TYR A 3  . . 6_445 ? 
14 AC3 8 TYR A 3  ? TYR A 3  . . 1_555 ? 
15 AC3 8 ARG A 5  ? ARG A 5  . . 1_555 ? 
16 AC3 8 GLU A 13 ? GLU A 13 . . 1_555 ? 
17 AC3 8 CYS A 29 ? CYS A 29 . . 1_555 ? 
18 AC3 8 CYS A 30 ? CYS A 30 . . 1_555 ? 
# 
_atom_sites.entry_id                    3LO1 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.029884 
_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]   0.013396 
_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]   0.038661 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
# 
loop_
_atom_type.symbol 
N 
C 
O 
S 
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.Cartn_x_esd 
_atom_site.Cartn_y_esd 
_atom_site.Cartn_z_esd 
_atom_site.occupancy_esd 
_atom_site.B_iso_or_equiv_esd 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
ATOM   1   N N   . ALA A 1 1  ? -6.615  -19.956 15.188 1.00 15.54 ? ? ? ? ? ? 1    ALA A N   1 
ATOM   2   C CA  . ALA A 1 1  ? -5.657  -18.840 15.380 1.00 14.19 ? ? ? ? ? ? 1    ALA A CA  1 
ATOM   3   C C   . ALA A 1 1  ? -6.073  -17.699 14.466 1.00 14.38 ? ? ? ? ? ? 1    ALA A C   1 
ATOM   4   O O   . ALA A 1 1  ? -6.996  -17.847 13.676 1.00 15.42 ? ? ? ? ? ? 1    ALA A O   1 
ATOM   5   C CB  . ALA A 1 1  ? -4.228  -19.296 15.046 1.00 15.26 ? ? ? ? ? ? 1    ALA A CB  1 
ATOM   6   N N   . CYS A 1 2  ? -5.381  -16.567 14.573 1.00 13.17 ? ? ? ? ? ? 2    CYS A N   1 
ATOM   7   C CA  . CYS A 1 2  ? -5.577  -15.435 13.643 1.00 13.88 ? ? ? ? ? ? 2    CYS A CA  1 
ATOM   8   C C   . CYS A 1 2  ? -4.337  -15.285 12.736 1.00 13.77 ? ? ? ? ? ? 2    CYS A C   1 
ATOM   9   O O   . CYS A 1 2  ? -3.237  -15.800 13.089 1.00 13.04 ? ? ? ? ? ? 2    CYS A O   1 
ATOM   10  C CB  . CYS A 1 2  ? -5.789  -14.131 14.436 1.00 13.98 ? ? ? ? ? ? 2    CYS A CB  1 
ATOM   11  S SG  . CYS A 1 2  ? -7.155  -14.274 15.596 1.00 15.63 ? ? ? ? ? ? 2    CYS A SG  1 
ATOM   12  N N   . TYR A 1 3  ? -4.503  -14.634 11.574 1.00 13.73 ? ? ? ? ? ? 3    TYR A N   1 
ATOM   13  C CA  . TYR A 1 3  ? -3.393  -14.524 10.605 1.00 13.93 ? ? ? ? ? ? 3    TYR A CA  1 
ATOM   14  C C   . TYR A 1 3  ? -3.369  -13.140 9.998  1.00 14.75 ? ? ? ? ? ? 3    TYR A C   1 
ATOM   15  O O   . TYR A 1 3  ? -4.434  -12.582 9.692  1.00 15.33 ? ? ? ? ? ? 3    TYR A O   1 
ATOM   16  C CB  . TYR A 1 3  ? -3.531  -15.541 9.459  1.00 13.75 ? ? ? ? ? ? 3    TYR A CB  1 
ATOM   17  C CG  . TYR A 1 3  ? -3.504  -16.974 9.972  1.00 12.39 ? ? ? ? ? ? 3    TYR A CG  1 
ATOM   18  C CD1 . TYR A 1 3  ? -2.300  -17.652 10.138 1.00 13.38 ? ? ? ? ? ? 3    TYR A CD1 1 
ATOM   19  C CD2 . TYR A 1 3  ? -4.689  -17.653 10.339 1.00 13.08 ? ? ? ? ? ? 3    TYR A CD2 1 
ATOM   20  C CE1 . TYR A 1 3  ? -2.259  -18.947 10.703 1.00 13.36 ? ? ? ? ? ? 3    TYR A CE1 1 
ATOM   21  C CE2 . TYR A 1 3  ? -4.637  -18.933 10.860 1.00 12.61 ? ? ? ? ? ? 3    TYR A CE2 1 
ATOM   22  C CZ  . TYR A 1 3  ? -3.430  -19.582 11.032 1.00 11.79 ? ? ? ? ? ? 3    TYR A CZ  1 
ATOM   23  O OH  . TYR A 1 3  ? -3.345  -20.833 11.563 1.00 14.17 ? ? ? ? ? ? 3    TYR A OH  1 
ATOM   24  N N   . CYS A 1 4  ? -2.164  -12.559 9.891  1.00 14.26 ? ? ? ? ? ? 4    CYS A N   1 
ATOM   25  C CA  . CYS A 1 4  ? -1.947  -11.378 9.044  1.00 14.95 ? ? ? ? ? ? 4    CYS A CA  1 
ATOM   26  C C   . CYS A 1 4  ? -2.151  -11.860 7.612  1.00 14.92 ? ? ? ? ? ? 4    CYS A C   1 
ATOM   27  O O   . CYS A 1 4  ? -1.509  -12.850 7.204  1.00 17.21 ? ? ? ? ? ? 4    CYS A O   1 
ATOM   28  C CB  . CYS A 1 4  ? -0.506  -10.844 9.228  1.00 13.83 ? ? ? ? ? ? 4    CYS A CB  1 
ATOM   29  S SG  . CYS A 1 4  ? -0.244  -10.246 10.921 1.00 15.47 ? ? ? ? ? ? 4    CYS A SG  1 
ATOM   30  N N   . ARG A 1 5  ? -3.030  -11.189 6.863  1.00 15.68 ? ? ? ? ? ? 5    ARG A N   1 
ATOM   31  C CA  . ARG A 1 5  ? -3.283  -11.537 5.447  1.00 15.80 ? ? ? ? ? ? 5    ARG A CA  1 
ATOM   32  C C   . ARG A 1 5  ? -3.295  -10.306 4.553  1.00 17.73 ? ? ? ? ? ? 5    ARG A C   1 
ATOM   33  O O   . ARG A 1 5  ? -3.648  -9.203  4.988  1.00 17.88 ? ? ? ? ? ? 5    ARG A O   1 
ATOM   34  C CB  . ARG A 1 5  ? -4.623  -12.273 5.238  1.00 15.83 ? ? ? ? ? ? 5    ARG A CB  1 
ATOM   35  C CG  . ARG A 1 5  ? -4.846  -13.479 6.135  1.00 13.80 ? ? ? ? ? ? 5    ARG A CG  1 
ATOM   36  C CD  . ARG A 1 5  ? -5.966  -14.335 5.562  1.00 14.85 ? ? ? ? ? ? 5    ARG A CD  1 
ATOM   37  N NE  . ARG A 1 5  ? -6.483  -15.384 6.463  1.00 15.27 ? ? ? ? ? ? 5    ARG A NE  1 
ATOM   38  C CZ  . ARG A 1 5  ? -5.882  -16.561 6.678  1.00 14.51 ? ? ? ? ? ? 5    ARG A CZ  1 
ATOM   39  N NH1 . ARG A 1 5  ? -4.709  -16.815 6.114  1.00 17.77 ? ? ? ? ? ? 5    ARG A NH1 1 
ATOM   40  N NH2 . ARG A 1 5  ? -6.446  -17.482 7.480  1.00 18.33 ? ? ? ? ? ? 5    ARG A NH2 1 
ATOM   41  N N   . ILE A 1 6  ? -2.897  -10.504 3.299  1.00 18.71 ? ? ? ? ? ? 6    ILE A N   1 
ATOM   42  C CA  . ILE A 1 6  ? -2.984  -9.478  2.252  1.00 21.94 ? ? ? ? ? ? 6    ILE A CA  1 
ATOM   43  C C   . ILE A 1 6  ? -3.432  -10.166 0.977  1.00 23.85 ? ? ? ? ? ? 6    ILE A C   1 
ATOM   44  O O   . ILE A 1 6  ? -2.886  -11.210 0.643  1.00 24.84 ? ? ? ? ? ? 6    ILE A O   1 
ATOM   45  C CB  . ILE A 1 6  ? -1.609  -8.874  1.921  1.00 22.75 ? ? ? ? ? ? 6    ILE A CB  1 
ATOM   46  C CG1 . ILE A 1 6  ? -1.273  -7.741  2.841  1.00 21.97 ? ? ? ? ? ? 6    ILE A CG1 1 
ATOM   47  C CG2 . ILE A 1 6  ? -1.618  -8.307  0.475  1.00 24.55 ? ? ? ? ? ? 6    ILE A CG2 1 
ATOM   48  C CD1 . ILE A 1 6  ? -0.149  -6.925  2.306  1.00 21.33 ? ? ? ? ? ? 6    ILE A CD1 1 
ATOM   49  N N   . PRO A 1 7  ? -4.408  -9.588  0.232  1.00 24.88 ? ? ? ? ? ? 7    PRO A N   1 
ATOM   50  C CA  . PRO A 1 7  ? -5.042  -8.264  0.393  1.00 25.02 ? ? ? ? ? ? 7    PRO A CA  1 
ATOM   51  C C   . PRO A 1 7  ? -6.130  -8.155  1.483  1.00 23.67 ? ? ? ? ? ? 7    PRO A C   1 
ATOM   52  O O   . PRO A 1 7  ? -6.316  -7.079  2.077  1.00 24.85 ? ? ? ? ? ? 7    PRO A O   1 
ATOM   53  C CB  . PRO A 1 7  ? -5.598  -7.973  -1.009 1.00 25.27 ? ? ? ? ? ? 7    PRO A CB  1 
ATOM   54  C CG  . PRO A 1 7  ? -5.843  -9.370  -1.635 1.00 27.04 ? ? ? ? ? ? 7    PRO A CG  1 
ATOM   55  C CD  . PRO A 1 7  ? -4.978  -10.369 -0.893 1.00 25.54 ? ? ? ? ? ? 7    PRO A CD  1 
ATOM   56  N N   . ALA A 1 8  ? -6.803  -9.263  1.778  1.00 22.09 ? ? ? ? ? ? 8    ALA A N   1 
ATOM   57  C CA  . ALA A 1 8  ? -7.929  -9.223  2.700  1.00 19.82 ? ? ? ? ? ? 8    ALA A CA  1 
ATOM   58  C C   . ALA A 1 8  ? -8.051  -10.550 3.421  1.00 18.72 ? ? ? ? ? ? 8    ALA A C   1 
ATOM   59  O O   . ALA A 1 8  ? -7.303  -11.520 3.137  1.00 18.40 ? ? ? ? ? ? 8    ALA A O   1 
ATOM   60  C CB  . ALA A 1 8  ? -9.245  -8.886  1.970  1.00 20.08 ? ? ? ? ? ? 8    ALA A CB  1 
ATOM   61  N N   . CYS A 1 9  ? -9.000  -10.564 4.358  1.00 17.61 ? ? ? ? ? ? 9    CYS A N   1 
ATOM   62  C CA  . CYS A 1 9  ? -9.379  -11.795 5.083  1.00 17.31 ? ? ? ? ? ? 9    CYS A CA  1 
ATOM   63  C C   . CYS A 1 9  ? -10.099 -12.774 4.158  1.00 16.84 ? ? ? ? ? ? 9    CYS A C   1 
ATOM   64  O O   . CYS A 1 9  ? -10.663 -12.393 3.147  1.00 18.15 ? ? ? ? ? ? 9    CYS A O   1 
ATOM   65  C CB  . CYS A 1 9  ? -10.244 -11.472 6.284  1.00 16.67 ? ? ? ? ? ? 9    CYS A CB  1 
ATOM   66  S SG  . CYS A 1 9  ? -9.388  -10.417 7.506  1.00 17.73 ? ? ? ? ? ? 9    CYS A SG  1 
ATOM   67  N N   . ILE A 1 10 ? -10.059 -14.054 4.513  1.00 16.95 ? ? ? ? ? ? 10   ILE A N   1 
ATOM   68  C CA  . ILE A 1 10 ? -10.817 -15.082 3.799  1.00 17.18 ? ? ? ? ? ? 10   ILE A CA  1 
ATOM   69  C C   . ILE A 1 10 ? -12.310 -14.880 4.087  1.00 17.84 ? ? ? ? ? ? 10   ILE A C   1 
ATOM   70  O O   . ILE A 1 10 ? -12.680 -14.484 5.209  1.00 17.68 ? ? ? ? ? ? 10   ILE A O   1 
ATOM   71  C CB  . ILE A 1 10 ? -10.394 -16.500 4.281  1.00 17.46 ? ? ? ? ? ? 10   ILE A CB  1 
ATOM   72  C CG1 . ILE A 1 10 ? -8.882  -16.737 4.095  1.00 16.99 ? ? ? ? ? ? 10   ILE A CG1 1 
ATOM   73  C CG2 . ILE A 1 10 ? -11.250 -17.597 3.602  1.00 16.86 ? ? ? ? ? ? 10   ILE A CG2 1 
ATOM   74  C CD1 . ILE A 1 10 ? -8.332  -16.298 2.754  1.00 19.20 ? ? ? ? ? ? 10   ILE A CD1 1 
ATOM   75  N N   . ALA A 1 11 ? -13.181 -15.134 3.104  1.00 18.78 ? ? ? ? ? ? 11   ALA A N   1 
ATOM   76  C CA  . ALA A 1 11 ? -14.624 -14.966 3.344  1.00 19.13 ? ? ? ? ? ? 11   ALA A CA  1 
ATOM   77  C C   . ALA A 1 11 ? -14.954 -15.705 4.667  1.00 19.34 ? ? ? ? ? ? 11   ALA A C   1 
ATOM   78  O O   . ALA A 1 11 ? -14.414 -16.804 4.939  1.00 19.19 ? ? ? ? ? ? 11   ALA A O   1 
ATOM   79  C CB  . ALA A 1 11 ? -15.455 -15.519 2.168  1.00 19.83 ? ? ? ? ? ? 11   ALA A CB  1 
ATOM   80  N N   . GLY A 1 12 ? -15.782 -15.086 5.510  1.00 18.93 ? ? ? ? ? ? 12   GLY A N   1 
ATOM   81  C CA  . GLY A 1 12 ? -16.124 -15.683 6.805  1.00 17.72 ? ? ? ? ? ? 12   GLY A CA  1 
ATOM   82  C C   . GLY A 1 12 ? -15.233 -15.246 7.958  1.00 17.88 ? ? ? ? ? ? 12   GLY A C   1 
ATOM   83  O O   . GLY A 1 12 ? -15.685 -15.272 9.120  1.00 16.61 ? ? ? ? ? ? 12   GLY A O   1 
ATOM   84  N N   . GLU A 1 13 ? -13.976 -14.874 7.669  1.00 17.51 ? ? ? ? ? ? 13   GLU A N   1 
ATOM   85  C CA  . GLU A 1 13 ? -13.079 -14.365 8.745  1.00 17.92 ? ? ? ? ? ? 13   GLU A CA  1 
ATOM   86  C C   . GLU A 1 13 ? -13.479 -12.946 9.128  1.00 20.79 ? ? ? ? ? ? 13   GLU A C   1 
ATOM   87  O O   . GLU A 1 13 ? -14.181 -12.277 8.356  1.00 21.37 ? ? ? ? ? ? 13   GLU A O   1 
ATOM   88  C CB  . GLU A 1 13 ? -11.607 -14.399 8.341  1.00 16.19 ? ? ? ? ? ? 13   GLU A CB  1 
ATOM   89  C CG  . GLU A 1 13 ? -11.130 -15.791 8.137  1.00 16.43 ? ? ? ? ? ? 13   GLU A CG  1 
ATOM   90  C CD  . GLU A 1 13 ? -9.691  -15.843 7.821  1.00 16.65 ? ? ? ? ? ? 13   GLU A CD  1 
ATOM   91  O OE1 . GLU A 1 13 ? -9.158  -14.914 7.167  1.00 13.45 ? ? ? ? ? ? 13   GLU A OE1 1 
ATOM   92  O OE2 . GLU A 1 13 ? -9.075  -16.838 8.212  1.00 18.83 ? ? ? ? ? ? 13   GLU A OE2 1 
ATOM   93  N N   . ARG A 1 14 ? -13.068 -12.497 10.316 1.00 23.36 ? ? ? ? ? ? 14   ARG A N   1 
ATOM   94  C CA  . ARG A 1 14 ? -13.282 -11.071 10.716 1.00 25.58 ? ? ? ? ? ? 14   ARG A CA  1 
ATOM   95  C C   . ARG A 1 14 ? -11.942 -10.343 10.738 1.00 24.16 ? ? ? ? ? ? 14   ARG A C   1 
ATOM   96  O O   . ARG A 1 14 ? -10.953 -10.884 11.284 1.00 23.29 ? ? ? ? ? ? 14   ARG A O   1 
ATOM   97  C CB  . ARG A 1 14 ? -13.931 -10.974 12.110 1.00 27.74 ? ? ? ? ? ? 14   ARG A CB  1 
ATOM   98  C CG  . ARG A 1 14 ? -13.348 -12.009 13.137 1.00 34.63 ? ? ? ? ? ? 14   ARG A CG  1 
ATOM   99  C CD  . ARG A 1 14 ? -14.286 -12.243 14.356 1.00 43.93 ? ? ? ? ? ? 14   ARG A CD  1 
ATOM   100 N NE  . ARG A 1 14 ? -15.467 -13.049 14.019 1.00 48.64 ? ? ? ? ? ? 14   ARG A NE  1 
ATOM   101 C CZ  . ARG A 1 14 ? -16.599 -13.082 14.735 1.00 51.30 ? ? ? ? ? ? 14   ARG A CZ  1 
ATOM   102 N NH1 . ARG A 1 14 ? -16.726 -12.344 15.857 1.00 50.67 ? ? ? ? ? ? 14   ARG A NH1 1 
ATOM   103 N NH2 . ARG A 1 14 ? -17.609 -13.866 14.332 1.00 51.39 ? ? ? ? ? ? 14   ARG A NH2 1 
ATOM   104 N N   . ARG A 1 15 ? -11.894 -9.155  10.132 1.00 23.23 ? ? ? ? ? ? 15   ARG A N   1 
ATOM   105 C CA  . ARG A 1 15 ? -10.733 -8.293  10.287 1.00 23.07 ? ? ? ? ? ? 15   ARG A CA  1 
ATOM   106 C C   . ARG A 1 15 ? -10.828 -7.728  11.703 1.00 21.72 ? ? ? ? ? ? 15   ARG A C   1 
ATOM   107 O O   . ARG A 1 15 ? -11.737 -6.923  12.035 1.00 21.65 ? ? ? ? ? ? 15   ARG A O   1 
ATOM   108 C CB  . ARG A 1 15 ? -10.615 -7.181  9.207  1.00 24.71 ? ? ? ? ? ? 15   ARG A CB  1 
ATOM   109 C CG  . ARG A 1 15 ? -9.276  -6.408  9.246  1.00 28.23 ? ? ? ? ? ? 15   ARG A CG  1 
ATOM   110 C CD  . ARG A 1 15 ? -9.398  -5.068  8.538  1.00 38.99 ? ? ? ? ? ? 15   ARG A CD  1 
ATOM   111 N NE  . ARG A 1 15 ? -8.082  -4.442  8.373  1.00 47.28 ? ? ? ? ? ? 15   ARG A NE  1 
ATOM   112 C CZ  . ARG A 1 15 ? -7.435  -4.287  7.203  1.00 53.09 ? ? ? ? ? ? 15   ARG A CZ  1 
ATOM   113 N NH1 . ARG A 1 15 ? -7.979  -4.705  6.042  1.00 55.07 ? ? ? ? ? ? 15   ARG A NH1 1 
ATOM   114 N NH2 . ARG A 1 15 ? -6.235  -3.688  7.181  1.00 53.39 ? ? ? ? ? ? 15   ARG A NH2 1 
ATOM   115 N N   . ALA A 1 16 ? -9.922  -8.202  12.550 1.00 18.67 ? ? ? ? ? ? 16   ALA A N   1 
ATOM   116 C CA  . ALA A 1 16 ? -9.881  -7.828  13.962 1.00 17.69 ? ? ? ? ? ? 16   ALA A CA  1 
ATOM   117 C C   . ALA A 1 16 ? -8.759  -6.810  14.245 1.00 17.20 ? ? ? ? ? ? 16   ALA A C   1 
ATOM   118 O O   . ALA A 1 16 ? -8.606  -6.338  15.368 1.00 17.74 ? ? ? ? ? ? 16   ALA A O   1 
ATOM   119 C CB  . ALA A 1 16 ? -9.676  -9.099  14.821 1.00 17.63 ? ? ? ? ? ? 16   ALA A CB  1 
ATOM   120 N N   . GLY A 1 17 ? -7.984  -6.453  13.235 1.00 16.04 ? ? ? ? ? ? 17   GLY A N   1 
ATOM   121 C CA  . GLY A 1 17 ? -6.921  -5.485  13.447 1.00 15.05 ? ? ? ? ? ? 17   GLY A CA  1 
ATOM   122 C C   . GLY A 1 17 ? -6.076  -5.426  12.212 1.00 15.34 ? ? ? ? ? ? 17   GLY A C   1 
ATOM   123 O O   . GLY A 1 17 ? -6.542  -5.759  11.122 1.00 15.15 ? ? ? ? ? ? 17   GLY A O   1 
ATOM   124 N N   . THR A 1 18 ? -4.820  -5.040  12.390 1.00 15.71 ? ? ? ? ? ? 18   THR A N   1 
ATOM   125 C CA  . THR A 1 18 ? -3.921  -4.842  11.249 1.00 16.69 ? ? ? ? ? ? 18   THR A CA  1 
ATOM   126 C C   . THR A 1 18 ? -2.536  -5.302  11.635 1.00 15.03 ? ? ? ? ? ? 18   THR A C   1 
ATOM   127 O O   . THR A 1 18 ? -2.237  -5.440  12.819 1.00 16.39 ? ? ? ? ? ? 18   THR A O   1 
ATOM   128 C CB  . THR A 1 18 ? -3.828  -3.365  10.819 1.00 18.26 ? ? ? ? ? ? 18   THR A CB  1 
ATOM   129 O OG1 . THR A 1 18 ? -3.348  -2.581  11.937 1.00 23.31 ? ? ? ? ? ? 18   THR A OG1 1 
ATOM   130 C CG2 . THR A 1 18 ? -5.207  -2.874  10.433 1.00 16.98 ? ? ? ? ? ? 18   THR A CG2 1 
ATOM   131 N N   . CYS A 1 19 ? -1.725  -5.624  10.636 1.00 13.84 ? ? ? ? ? ? 19   CYS A N   1 
ATOM   132 C CA  . CYS A 1 19 ? -0.293  -5.853  10.864 1.00 13.70 ? ? ? ? ? ? 19   CYS A CA  1 
ATOM   133 C C   . CYS A 1 19 ? 0.516   -4.951  9.977  1.00 14.77 ? ? ? ? ? ? 19   CYS A C   1 
ATOM   134 O O   . CYS A 1 19 ? 0.078   -4.573  8.882  1.00 15.42 ? ? ? ? ? ? 19   CYS A O   1 
ATOM   135 C CB  . CYS A 1 19 ? 0.081   -7.311  10.573 1.00 13.24 ? ? ? ? ? ? 19   CYS A CB  1 
ATOM   136 S SG  . CYS A 1 19 ? -1.180  -8.475  11.059 1.00 15.47 ? ? ? ? ? ? 19   CYS A SG  1 
ATOM   137 N N   . ILE A 1 20 ? 1.707   -4.591  10.423 1.00 14.28 ? ? ? ? ? ? 20   ILE A N   1 
ATOM   138 C CA  . ILE A 1 20 ? 2.651   -3.848  9.586  1.00 15.29 ? ? ? ? ? ? 20   ILE A CA  1 
ATOM   139 C C   . ILE A 1 20 ? 3.905   -4.705  9.479  1.00 15.40 ? ? ? ? ? ? 20   ILE A C   1 
ATOM   140 O O   . ILE A 1 20 ? 4.506   -5.059  10.478 1.00 15.05 ? ? ? ? ? ? 20   ILE A O   1 
ATOM   141 C CB  . ILE A 1 20 ? 2.989   -2.478  10.191 1.00 16.90 ? ? ? ? ? ? 20   ILE A CB  1 
ATOM   142 C CG1 . ILE A 1 20 ? 1.746   -1.597  10.191 1.00 19.34 ? ? ? ? ? ? 20   ILE A CG1 1 
ATOM   143 C CG2 . ILE A 1 20 ? 4.101   -1.790  9.392  1.00 18.21 ? ? ? ? ? ? 20   ILE A CG2 1 
ATOM   144 C CD1 . ILE A 1 20 ? 1.903   -0.390  11.221 1.00 26.39 ? ? ? ? ? ? 20   ILE A CD1 1 
ATOM   145 N N   . TYR A 1 21 ? 4.266   -5.050  8.252  1.00 14.76 ? ? ? ? ? ? 21   TYR A N   1 
ATOM   146 C CA  . TYR A 1 21 ? 5.328   -5.998  7.975  1.00 14.72 ? ? ? ? ? ? 21   TYR A CA  1 
ATOM   147 C C   . TYR A 1 21 ? 5.743   -5.809  6.544  1.00 15.04 ? ? ? ? ? ? 21   TYR A C   1 
ATOM   148 O O   . TYR A 1 21 ? 4.905   -5.672  5.641  1.00 13.22 ? ? ? ? ? ? 21   TYR A O   1 
ATOM   149 C CB  . TYR A 1 21 ? 4.812   -7.423  8.262  1.00 14.60 ? ? ? ? ? ? 21   TYR A CB  1 
ATOM   150 C CG  . TYR A 1 21 ? 5.736   -8.494  7.806  1.00 16.54 ? ? ? ? ? ? 21   TYR A CG  1 
ATOM   151 C CD1 . TYR A 1 21 ? 6.996   -8.634  8.375  1.00 17.52 ? ? ? ? ? ? 21   TYR A CD1 1 
ATOM   152 C CD2 . TYR A 1 21 ? 5.344   -9.392  6.812  1.00 20.19 ? ? ? ? ? ? 21   TYR A CD2 1 
ATOM   153 C CE1 . TYR A 1 21 ? 7.875   -9.650  7.942  1.00 21.93 ? ? ? ? ? ? 21   TYR A CE1 1 
ATOM   154 C CE2 . TYR A 1 21 ? 6.183   -10.433 6.389  1.00 21.54 ? ? ? ? ? ? 21   TYR A CE2 1 
ATOM   155 C CZ  . TYR A 1 21 ? 7.449   -10.551 6.941  1.00 23.11 ? ? ? ? ? ? 21   TYR A CZ  1 
ATOM   156 O OH  . TYR A 1 21 ? 8.297   -11.556 6.499  1.00 25.41 ? ? ? ? ? ? 21   TYR A OH  1 
ATOM   157 N N   . GLN A 1 22 ? 7.070   -5.777  6.339  1.00 15.90 ? ? ? ? ? ? 22   GLN A N   1 
ATOM   158 C CA  . GLN A 1 22 ? 7.671   -5.485  5.012  1.00 17.31 ? ? ? ? ? ? 22   GLN A CA  1 
ATOM   159 C C   . GLN A 1 22 ? 7.096   -4.239  4.309  1.00 15.92 ? ? ? ? ? ? 22   GLN A C   1 
ATOM   160 O O   . GLN A 1 22 ? 6.919   -4.236  3.082  1.00 18.00 ? ? ? ? ? ? 22   GLN A O   1 
ATOM   161 C CB  . GLN A 1 22 ? 7.582   -6.711  4.093  1.00 17.52 ? ? ? ? ? ? 22   GLN A CB  1 
ATOM   162 C CG  . GLN A 1 22 ? 8.274   -7.976  4.590  1.00 24.64 ? ? ? ? ? ? 22   GLN A CG  1 
ATOM   163 C CD  . GLN A 1 22 ? 8.474   -9.020  3.447  1.00 34.02 ? ? ? ? ? ? 22   GLN A CD  1 
ATOM   164 O OE1 . GLN A 1 22 ? 8.741   -8.633  2.301  1.00 38.69 ? ? ? ? ? ? 22   GLN A OE1 1 
ATOM   165 N NE2 . GLN A 1 22 ? 8.356   -10.335 3.762  1.00 34.73 ? ? ? ? ? ? 22   GLN A NE2 1 
ATOM   166 N N   . GLY A 1 23 ? 6.804   -3.194  5.073  1.00 16.45 ? ? ? ? ? ? 23   GLY A N   1 
ATOM   167 C CA  . GLY A 1 23 ? 6.368   -1.908  4.538  1.00 15.70 ? ? ? ? ? ? 23   GLY A CA  1 
ATOM   168 C C   . GLY A 1 23 ? 4.962   -1.878  3.989  1.00 16.59 ? ? ? ? ? ? 23   GLY A C   1 
ATOM   169 O O   . GLY A 1 23 ? 4.636   -0.976  3.188  1.00 17.15 ? ? ? ? ? ? 23   GLY A O   1 
ATOM   170 N N   . ARG A 1 24 ? 4.135   -2.849  4.407  1.00 15.43 ? ? ? ? ? ? 24   ARG A N   1 
ATOM   171 C CA  . ARG A 1 24 ? 2.758   -2.979  3.930  1.00 16.31 ? ? ? ? ? ? 24   ARG A CA  1 
ATOM   172 C C   . ARG A 1 24 ? 1.846   -3.180  5.060  1.00 15.83 ? ? ? ? ? ? 24   ARG A C   1 
ATOM   173 O O   . ARG A 1 24 ? 2.236   -3.691  6.085  1.00 15.07 ? ? ? ? ? ? 24   ARG A O   1 
ATOM   174 C CB  . ARG A 1 24 ? 2.586   -4.170  2.966  1.00 17.71 ? ? ? ? ? ? 24   ARG A CB  1 
ATOM   175 C CG  . ARG A 1 24 ? 3.422   -4.079  1.681  1.00 21.22 ? ? ? ? ? ? 24   ARG A CG  1 
ATOM   176 C CD  . ARG A 1 24 ? 2.988   -5.218  0.775  1.00 29.02 ? ? ? ? ? ? 24   ARG A CD  1 
ATOM   177 N NE  . ARG A 1 24 ? 3.657   -5.245  -0.538 1.00 31.23 ? ? ? ? ? ? 24   ARG A NE  1 
ATOM   178 C CZ  . ARG A 1 24 ? 3.307   -4.560  -1.638 1.00 30.51 ? ? ? ? ? ? 24   ARG A CZ  1 
ATOM   179 N NH1 . ARG A 1 24 ? 2.288   -3.698  -1.643 1.00 26.92 ? ? ? ? ? ? 24   ARG A NH1 1 
ATOM   180 N NH2 . ARG A 1 24 ? 4.028   -4.735  -2.746 1.00 31.21 ? ? ? ? ? ? 24   ARG A NH2 1 
ATOM   181 N N   . LEU A 1 25 ? 0.596   -2.807  4.832  1.00 16.30 ? ? ? ? ? ? 25   LEU A N   1 
ATOM   182 C CA  . LEU A 1 25 ? -0.466  -2.989  5.801  1.00 17.19 ? ? ? ? ? ? 25   LEU A CA  1 
ATOM   183 C C   . LEU A 1 25 ? -1.159  -4.329  5.519  1.00 17.28 ? ? ? ? ? ? 25   LEU A C   1 
ATOM   184 O O   . LEU A 1 25 ? -1.621  -4.611  4.371  1.00 17.96 ? ? ? ? ? ? 25   LEU A O   1 
ATOM   185 C CB  . LEU A 1 25 ? -1.483  -1.864  5.598  1.00 17.41 ? ? ? ? ? ? 25   LEU A CB  1 
ATOM   186 C CG  . LEU A 1 25 ? -2.104  -1.054  6.715  1.00 22.48 ? ? ? ? ? ? 25   LEU A CG  1 
ATOM   187 C CD1 . LEU A 1 25 ? -3.484  -0.530  6.268  1.00 21.02 ? ? ? ? ? ? 25   LEU A CD1 1 
ATOM   188 C CD2 . LEU A 1 25 ? -2.138  -1.762  8.044  1.00 22.78 ? ? ? ? ? ? 25   LEU A CD2 1 
ATOM   189 N N   . TRP A 1 26 ? -1.248  -5.177  6.541  1.00 15.92 ? ? ? ? ? ? 26   TRP A N   1 
ATOM   190 C CA  . TRP A 1 26 ? -1.938  -6.453  6.418  1.00 15.62 ? ? ? ? ? ? 26   TRP A CA  1 
ATOM   191 C C   . TRP A 1 26 ? -3.201  -6.400  7.281  1.00 16.47 ? ? ? ? ? ? 26   TRP A C   1 
ATOM   192 O O   . TRP A 1 26 ? -3.261  -5.579  8.264  1.00 18.24 ? ? ? ? ? ? 26   TRP A O   1 
ATOM   193 C CB  . TRP A 1 26 ? -1.049  -7.578  6.941  1.00 15.31 ? ? ? ? ? ? 26   TRP A CB  1 
ATOM   194 C CG  . TRP A 1 26 ? 0.281   -7.685  6.283  1.00 14.23 ? ? ? ? ? ? 26   TRP A CG  1 
ATOM   195 C CD1 . TRP A 1 26 ? 1.276   -6.744  6.254  1.00 15.72 ? ? ? ? ? ? 26   TRP A CD1 1 
ATOM   196 C CD2 . TRP A 1 26 ? 0.791   -8.829  5.579  1.00 14.37 ? ? ? ? ? ? 26   TRP A CD2 1 
ATOM   197 N NE1 . TRP A 1 26 ? 2.358   -7.215  5.535  1.00 15.50 ? ? ? ? ? ? 26   TRP A NE1 1 
ATOM   198 C CE2 . TRP A 1 26 ? 2.097   -8.492  5.112  1.00 12.62 ? ? ? ? ? ? 26   TRP A CE2 1 
ATOM   199 C CE3 . TRP A 1 26 ? 0.248   -10.071 5.227  1.00 14.56 ? ? ? ? ? ? 26   TRP A CE3 1 
ATOM   200 C CZ2 . TRP A 1 26 ? 2.849   -9.349  4.356  1.00 15.54 ? ? ? ? ? ? 26   TRP A CZ2 1 
ATOM   201 C CZ3 . TRP A 1 26 ? 1.018   -10.942 4.510  1.00 16.07 ? ? ? ? ? ? 26   TRP A CZ3 1 
ATOM   202 C CH2 . TRP A 1 26 ? 2.310   -10.585 4.082  1.00 18.07 ? ? ? ? ? ? 26   TRP A CH2 1 
ATOM   203 N N   . ALA A 1 27 ? -4.212  -7.162  6.890  1.00 15.91 ? ? ? ? ? ? 27   ALA A N   1 
ATOM   204 C CA  . ALA A 1 27 ? -5.413  -7.341  7.715  1.00 15.88 ? ? ? ? ? ? 27   ALA A CA  1 
ATOM   205 C C   . ALA A 1 27 ? -5.090  -8.396  8.762  1.00 15.87 ? ? ? ? ? ? 27   ALA A C   1 
ATOM   206 O O   . ALA A 1 27 ? -4.503  -9.426  8.425  1.00 16.83 ? ? ? ? ? ? 27   ALA A O   1 
ATOM   207 C CB  . ALA A 1 27 ? -6.586  -7.822  6.867  1.00 16.48 ? ? ? ? ? ? 27   ALA A CB  1 
ATOM   208 N N   . PHE A 1 28 ? -5.473  -8.161  10.015 1.00 16.01 ? ? ? ? ? ? 28   PHE A N   1 
ATOM   209 C CA  . PHE A 1 28 ? -5.315  -9.195  11.046 1.00 14.04 ? ? ? ? ? ? 28   PHE A CA  1 
ATOM   210 C C   . PHE A 1 28 ? -6.620  -9.946  11.121 1.00 14.67 ? ? ? ? ? ? 28   PHE A C   1 
ATOM   211 O O   . PHE A 1 28 ? -7.669  -9.367  11.506 1.00 15.51 ? ? ? ? ? ? 28   PHE A O   1 
ATOM   212 C CB  . PHE A 1 28 ? -4.981  -8.597  12.418 1.00 14.81 ? ? ? ? ? ? 28   PHE A CB  1 
ATOM   213 C CG  . PHE A 1 28 ? -4.661  -9.622  13.477 1.00 14.97 ? ? ? ? ? ? 28   PHE A CG  1 
ATOM   214 C CD1 . PHE A 1 28 ? -3.505  -10.400 13.397 1.00 17.76 ? ? ? ? ? ? 28   PHE A CD1 1 
ATOM   215 C CD2 . PHE A 1 28 ? -5.500  -9.825  14.535 1.00 17.23 ? ? ? ? ? ? 28   PHE A CD2 1 
ATOM   216 C CE1 . PHE A 1 28 ? -3.204  -11.375 14.388 1.00 15.17 ? ? ? ? ? ? 28   PHE A CE1 1 
ATOM   217 C CE2 . PHE A 1 28 ? -5.176  -10.779 15.534 1.00 19.68 ? ? ? ? ? ? 28   PHE A CE2 1 
ATOM   218 C CZ  . PHE A 1 28 ? -4.009  -11.533 15.440 1.00 14.89 ? ? ? ? ? ? 28   PHE A CZ  1 
ATOM   219 N N   . CYS A 1 29 ? -6.570  -11.193 10.678 1.00 15.21 ? ? ? ? ? ? 29   CYS A N   1 
ATOM   220 C CA  . CYS A 1 29 ? -7.806  -11.922 10.374 1.00 15.00 ? ? ? ? ? ? 29   CYS A CA  1 
ATOM   221 C C   . CYS A 1 29 ? -8.082  -13.064 11.321 1.00 15.81 ? ? ? ? ? ? 29   CYS A C   1 
ATOM   222 O O   . CYS A 1 29 ? -7.254  -13.977 11.420 1.00 15.66 ? ? ? ? ? ? 29   CYS A O   1 
ATOM   223 C CB  . CYS A 1 29 ? -7.770  -12.473 8.942  1.00 15.79 ? ? ? ? ? ? 29   CYS A CB  1 
ATOM   224 S SG  . CYS A 1 29 ? -7.535  -11.187 7.676  1.00 16.05 ? ? ? ? ? ? 29   CYS A SG  1 
ATOM   225 N N   . CYS A 1 30 ? -9.250  -13.054 11.987 1.00 15.70 ? ? ? ? ? ? 30   CYS A N   1 
ATOM   226 C CA  . CYS A 1 30 ? -9.548  -14.121 12.943 1.00 17.54 ? ? ? ? ? ? 30   CYS A CA  1 
ATOM   227 C C   . CYS A 1 30 ? -10.740 -14.955 12.466 1.00 19.27 ? ? ? ? ? ? 30   CYS A C   1 
ATOM   228 O O   . CYS A 1 30 ? -11.647 -14.425 11.827 1.00 22.30 ? ? ? ? ? ? 30   CYS A O   1 
ATOM   229 C CB  . CYS A 1 30 ? -9.831  -13.572 14.368 1.00 16.74 ? ? ? ? ? ? 30   CYS A CB  1 
ATOM   230 S SG  . CYS A 1 30 ? -8.406  -12.714 15.122 1.00 16.01 ? ? ? ? ? ? 30   CYS A SG  1 
ATOM   231 O OXT . CYS A 1 30 ? -10.793 -16.127 12.808 1.00 22.73 ? ? ? ? ? ? 30   CYS A OXT 1 
HETATM 232 C C5  . PG0 B 2 .  ? -0.768  -13.520 13.469 1.00 27.49 ? ? ? ? ? ? 6108 PG0 A C5  1 
HETATM 233 O O2  . PG0 B 2 .  ? -0.167  -13.818 14.716 1.00 21.05 ? ? ? ? ? ? 6108 PG0 A O2  1 
HETATM 234 C C4  . PG0 B 2 .  ? -0.850  -14.866 15.406 1.00 20.16 ? ? ? ? ? ? 6108 PG0 A C4  1 
HETATM 235 C C3  . PG0 B 2 .  ? -0.836  -14.609 16.898 1.00 20.10 ? ? ? ? ? ? 6108 PG0 A C3  1 
HETATM 236 O O1  . PG0 B 2 .  ? -1.901  -13.695 17.187 1.00 21.55 ? ? ? ? ? ? 6108 PG0 A O1  1 
HETATM 237 C C2  . PG0 B 2 .  ? -1.928  -13.400 18.602 1.00 22.10 ? ? ? ? ? ? 6108 PG0 A C2  1 
HETATM 238 C C1  . PG0 B 2 .  ? -3.354  -12.979 19.032 1.00 22.48 ? ? ? ? ? ? 6108 PG0 A C1  1 
HETATM 239 O OTT . PG0 B 2 .  ? -4.285  -14.038 18.873 1.00 28.82 ? ? ? ? ? ? 6108 PG0 A OTT 1 
HETATM 240 N N1  . AZI C 3 .  ? 0.222   -1.720  2.153  1.00 31.65 ? ? ? ? ? ? 1798 AZI A N1  1 
HETATM 241 N N2  . AZI C 3 .  ? 0.989   -0.830  1.964  1.00 34.94 ? ? ? ? ? ? 1798 AZI A N2  1 
HETATM 242 N N3  . AZI C 3 .  ? 1.725   0.068   1.770  1.00 29.98 ? ? ? ? ? ? 1798 AZI A N3  1 
HETATM 243 N N1  . AZI D 3 .  ? -8.775  -18.318 12.234 0.50 10.31 ? ? ? ? ? ? 31   AZI A N1  1 
HETATM 244 N N2  . AZI D 3 .  ? -8.520  -17.514 11.397 1.00 27.31 ? ? ? ? ? ? 31   AZI A N2  1 
HETATM 245 N N3  . AZI D 3 .  ? -8.250  -16.755 10.598 1.00 17.60 ? ? ? ? ? ? 31   AZI A N3  1 
HETATM 246 O O   . HOH E 4 .  ? -0.941  -12.804 -0.816 1.00 37.87 ? ? ? ? ? ? 33   HOH A O   1 
HETATM 247 O O   . HOH E 4 .  ? -3.600  -16.559 16.847 1.00 17.51 ? ? ? ? ? ? 34   HOH A O   1 
HETATM 248 O O   . HOH E 4 .  ? 9.337   -6.049  7.953  1.00 20.74 ? ? ? ? ? ? 35   HOH A O   1 
HETATM 249 O O   . HOH E 4 .  ? -10.725 -8.051  4.867  1.00 26.83 ? ? ? ? ? ? 36   HOH A O   1 
HETATM 250 O O   . HOH E 4 .  ? -1.181  -17.751 13.651 1.00 13.54 ? ? ? ? ? ? 37   HOH A O   1 
HETATM 251 O O   . HOH E 4 .  ? -8.326  -18.292 17.249 0.50 13.46 ? ? ? ? ? ? 38   HOH A O   1 
HETATM 252 O O   . HOH E 4 .  ? 7.619   -2.742  7.933  1.00 29.04 ? ? ? ? ? ? 39   HOH A O   1 
HETATM 253 O O   . HOH E 4 .  ? -1.851  -13.088 2.765  1.00 22.59 ? ? ? ? ? ? 40   HOH A O   1 
HETATM 254 O O   . HOH E 4 .  ? -1.200  -18.114 16.489 1.00 20.70 ? ? ? ? ? ? 41   HOH A O   1 
HETATM 255 O O   . HOH E 4 .  ? -0.896  -15.070 5.731  1.00 27.18 ? ? ? ? ? ? 42   HOH A O   1 
HETATM 256 O O   . HOH E 4 .  ? 11.150  -8.195  7.006  1.00 32.65 ? ? ? ? ? ? 43   HOH A O   1 
HETATM 257 O O   . HOH E 4 .  ? -18.104 -16.394 9.684  1.00 14.88 ? ? ? ? ? ? 44   HOH A O   1 
HETATM 258 O O   . HOH E 4 .  ? -5.876  -21.776 17.165 1.00 18.96 ? ? ? ? ? ? 45   HOH A O   1 
HETATM 259 O O   . HOH E 4 .  ? -2.950  -15.817 4.123  1.00 23.45 ? ? ? ? ? ? 46   HOH A O   1 
HETATM 260 O O   . HOH E 4 .  ? -13.461 -18.097 6.827  1.00 20.27 ? ? ? ? ? ? 47   HOH A O   1 
HETATM 261 O O   . HOH E 4 .  ? -6.741  -13.143 1.500  1.00 39.53 ? ? ? ? ? ? 48   HOH A O   1 
HETATM 262 O O   . HOH E 4 .  ? -14.451 -19.002 3.156  1.00 23.56 ? ? ? ? ? ? 49   HOH A O   1 
HETATM 263 O O   . HOH E 4 .  ? 10.472  -3.493  6.970  1.00 39.21 ? ? ? ? ? ? 50   HOH A O   1 
HETATM 264 O O   . HOH E 4 .  ? -16.184 -19.511 7.203  1.00 15.10 ? ? ? ? ? ? 51   HOH A O   1 
HETATM 265 O O   . HOH E 4 .  ? 0.141   -3.681  0.400  0.50 8.68  ? ? ? ? ? ? 52   HOH A O   1 
HETATM 266 O O   . HOH E 4 .  ? -1.290  -20.712 13.483 1.00 18.13 ? ? ? ? ? ? 53   HOH A O   1 
HETATM 267 O O   . HOH E 4 .  ? -20.340 -14.288 9.104  1.00 29.36 ? ? ? ? ? ? 54   HOH A O   1 
HETATM 268 O O   . HOH E 4 .  ? -19.291 -13.499 6.875  1.00 32.52 ? ? ? ? ? ? 55   HOH A O   1 
HETATM 269 O O   . HOH E 4 .  ? -6.120  -1.702  13.480 1.00 37.28 ? ? ? ? ? ? 57   HOH A O   1 
HETATM 270 O O   . HOH E 4 .  ? -5.085  -3.582  4.759  1.00 35.84 ? ? ? ? ? ? 58   HOH A O   1 
HETATM 271 O O   . HOH E 4 .  ? -20.794 -11.191 9.624  1.00 39.99 ? ? ? ? ? ? 60   HOH A O   1 
HETATM 272 O O   . HOH E 4 .  ? -12.094 -15.534 0.418  1.00 29.34 ? ? ? ? ? ? 61   HOH A O   1 
HETATM 273 O O   . HOH E 4 .  ? -7.291  -0.061  7.771  1.00 37.61 ? ? ? ? ? ? 63   HOH A O   1 
HETATM 274 O O   . HOH E 4 .  ? 6.782   -4.710  0.519  1.00 29.90 ? ? ? ? ? ? 64   HOH A 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  ALA 1  1  1  ALA ALA A . n 
A 1 2  CYS 2  2  2  CYS CYS A . n 
A 1 3  TYR 3  3  3  TYR TYR A . n 
A 1 4  CYS 4  4  4  CYS CYS A . n 
A 1 5  ARG 5  5  5  ARG ARG A . n 
A 1 6  ILE 6  6  6  ILE ILE A . n 
A 1 7  PRO 7  7  7  PRO PRO A . n 
A 1 8  ALA 8  8  8  ALA ALA A . n 
A 1 9  CYS 9  9  9  CYS CYS A . n 
A 1 10 ILE 10 10 10 ILE ILE A . n 
A 1 11 ALA 11 11 11 ALA ALA A . n 
A 1 12 GLY 12 12 12 GLY GLY A . n 
A 1 13 GLU 13 13 13 GLU GLU A . n 
A 1 14 ARG 14 14 14 ARG ARG A . n 
A 1 15 ARG 15 15 15 ARG ARG A . n 
A 1 16 ALA 16 16 16 ALA ALA A . n 
A 1 17 GLY 17 17 17 GLY GLY A . n 
A 1 18 THR 18 18 18 THR THR A . n 
A 1 19 CYS 19 19 19 CYS CYS A . n 
A 1 20 ILE 20 20 20 ILE ILE A . n 
A 1 21 TYR 21 21 21 TYR TYR A . n 
A 1 22 GLN 22 22 22 GLN GLN A . n 
A 1 23 GLY 23 23 23 GLY GLY A . n 
A 1 24 ARG 24 24 24 ARG ARG A . n 
A 1 25 LEU 25 25 25 LEU LEU A . n 
A 1 26 TRP 26 26 26 TRP TRP A . n 
A 1 27 ALA 27 27 27 ALA ALA A . n 
A 1 28 PHE 28 28 28 PHE PHE A . n 
A 1 29 CYS 29 29 29 CYS CYS A . n 
A 1 30 CYS 30 30 30 CYS CYS A . n 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_and_software_defined_assembly 
_pdbx_struct_assembly.method_details       PISA 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C,D,E 
# 
_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 
# 
loop_
_software.pdbx_ordinal 
_software.name 
_software.version 
_software.date 
_software.type 
_software.contact_author 
_software.contact_author_email 
_software.classification 
_software.location 
_software.language 
1 REFMAC5     5.5.0070 ?               program 'Garib N. Murshudov' garib@ysbl.york.ac.uk refinement        
http://www.ccp4.ac.uk/dist/html/refmac5.html Fortran_77 
2 pdb_extract 3.005    'June 11, 2008' package PDB                  help@deposit.rcsb.org 'data extraction' 
http://sw-tools.pdb.org/apps/PDB_EXTRACT/    C++        
# 
_pdbx_prerelease_seq.entity_id             1 
_pdbx_prerelease_seq.seq_one_letter_code   ACYCRIPACIAGERRAGTCIYQGRLWAFCC 
# 
loop_
_pdbx_version.entry_id 
_pdbx_version.revision_date 
_pdbx_version.major_version 
_pdbx_version.minor_version 
_pdbx_version.revision_type 
_pdbx_version.details 
3LO1 2010-02-23 3 2    'Version format compliance' 'compliance with PDB format V.3.20'          
3LO1 2011-07-13 4 0000 'Version format compliance' 'compliance with PDB Exchange Dictionary V4' 
3LO1 2011-07-13 4 0000 'Flag residual B-value'     'Tagged residual B temperature factor'       
3LO1 2011-07-13 4 0000 'Refinement description'    'Fixed TLS group'                            
# 
_pdbx_refine_tls.pdbx_refine_id   'X-RAY DIFFRACTION' 
_pdbx_refine_tls.id               1 
_pdbx_refine_tls.details          ? 
_pdbx_refine_tls.method           refined 
_pdbx_refine_tls.origin_x         -4.2992 
_pdbx_refine_tls.origin_y         -10.1723 
_pdbx_refine_tls.origin_z         8.1012 
_pdbx_refine_tls.T[1][1]          0.0600 
_pdbx_refine_tls.T[2][2]          0.0552 
_pdbx_refine_tls.T[3][3]          0.0639 
_pdbx_refine_tls.T[1][2]          0.0079 
_pdbx_refine_tls.T[1][3]          -0.0040 
_pdbx_refine_tls.T[2][3]          0.0110 
_pdbx_refine_tls.L[1][1]          2.6599 
_pdbx_refine_tls.L[2][2]          2.8102 
_pdbx_refine_tls.L[3][3]          2.5497 
_pdbx_refine_tls.L[1][2]          1.8041 
_pdbx_refine_tls.L[1][3]          0.0501 
_pdbx_refine_tls.L[2][3]          0.1152 
_pdbx_refine_tls.S[1][1]          -0.1167 
_pdbx_refine_tls.S[2][2]          0.0858 
_pdbx_refine_tls.S[3][3]          0.0309 
_pdbx_refine_tls.S[1][2]          0.1526 
_pdbx_refine_tls.S[1][3]          -0.0152 
_pdbx_refine_tls.S[2][3]          0.0840 
_pdbx_refine_tls.S[2][1]          -0.2601 
_pdbx_refine_tls.S[3][1]          -0.0864 
_pdbx_refine_tls.S[3][2]          -0.1309 
# 
loop_
_pdbx_refine_tls_group.pdbx_refine_id 
_pdbx_refine_tls_group.id 
_pdbx_refine_tls_group.refine_tls_id 
_pdbx_refine_tls_group.beg_auth_asym_id 
_pdbx_refine_tls_group.beg_auth_seq_id 
_pdbx_refine_tls_group.end_auth_asym_id 
_pdbx_refine_tls_group.end_auth_seq_id 
_pdbx_refine_tls_group.selection_details 
_pdbx_refine_tls_group.beg_label_asym_id 
_pdbx_refine_tls_group.beg_label_seq_id 
_pdbx_refine_tls_group.end_label_asym_id 
_pdbx_refine_tls_group.end_label_seq_id 
'X-RAY DIFFRACTION' 1 1 A 1  A 30   ? . . . . 
'X-RAY DIFFRACTION' 2 1 A 31 A 6108 ? . . . . 
'X-RAY DIFFRACTION' 3 1 A 33 A 64   ? . . . . 
# 
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 PG0 1  6108 6108 PG0 PG0 A . 
C 3 AZI 1  1798 1798 AZI AZI A . 
D 3 AZI 1  31   31   AZI AZI A . 
E 4 HOH 1  33   33   HOH HOH A . 
E 4 HOH 2  34   34   HOH HOH A . 
E 4 HOH 3  35   35   HOH HOH A . 
E 4 HOH 4  36   36   HOH HOH A . 
E 4 HOH 5  37   37   HOH HOH A . 
E 4 HOH 6  38   38   HOH HOH A . 
E 4 HOH 7  39   39   HOH HOH A . 
E 4 HOH 8  40   40   HOH HOH A . 
E 4 HOH 9  41   41   HOH HOH A . 
E 4 HOH 10 42   42   HOH HOH A . 
E 4 HOH 11 43   43   HOH HOH A . 
E 4 HOH 12 44   44   HOH HOH A . 
E 4 HOH 13 45   45   HOH HOH A . 
E 4 HOH 14 46   46   HOH HOH A . 
E 4 HOH 15 47   47   HOH HOH A . 
E 4 HOH 16 48   48   HOH HOH A . 
E 4 HOH 17 49   49   HOH HOH A . 
E 4 HOH 18 50   50   HOH HOH A . 
E 4 HOH 19 51   51   HOH HOH A . 
E 4 HOH 20 52   52   HOH HOH A . 
E 4 HOH 21 53   53   HOH HOH A . 
E 4 HOH 22 54   54   HOH HOH A . 
E 4 HOH 23 55   55   HOH HOH A . 
E 4 HOH 24 57   57   HOH HOH A . 
E 4 HOH 25 58   58   HOH HOH A . 
E 4 HOH 26 60   60   HOH HOH A . 
E 4 HOH 27 61   61   HOH HOH A . 
E 4 HOH 28 63   63   HOH HOH A . 
E 4 HOH 29 64   64   HOH HOH A . 
# 
loop_
_pdbx_validate_symm_contact.id 
_pdbx_validate_symm_contact.PDB_model_num 
_pdbx_validate_symm_contact.auth_atom_id_1 
_pdbx_validate_symm_contact.auth_asym_id_1 
_pdbx_validate_symm_contact.auth_comp_id_1 
_pdbx_validate_symm_contact.auth_seq_id_1 
_pdbx_validate_symm_contact.PDB_ins_code_1 
_pdbx_validate_symm_contact.label_alt_id_1 
_pdbx_validate_symm_contact.site_symmetry_1 
_pdbx_validate_symm_contact.auth_atom_id_2 
_pdbx_validate_symm_contact.auth_asym_id_2 
_pdbx_validate_symm_contact.auth_comp_id_2 
_pdbx_validate_symm_contact.auth_seq_id_2 
_pdbx_validate_symm_contact.PDB_ins_code_2 
_pdbx_validate_symm_contact.label_alt_id_2 
_pdbx_validate_symm_contact.site_symmetry_2 
_pdbx_validate_symm_contact.dist 
1 1 N1 A AZI 31   ? ? 1_555 N2 A AZI 31   ? ? 6_445 1.80 
2 1 C5 A PG0 6108 ? ? 1_555 C5 A PG0 6108 ? ? 3_556 1.87 
3 1 O  A ALA 1    ? ? 1_555 N1 A AZI 31   ? ? 6_445 2.08 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 '2-(2-METHOXYETHOXY)ETHANOL' PG0 
3 'AZIDE ION'                  AZI 
4 water                        HOH 
# 
