data_1AKG
# 
_entry.id   1AKG 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    4.054 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
_database_2.database_id     PDB 
_database_2.database_code   1AKG 
# 
loop_
_database_PDB_rev.num 
_database_PDB_rev.date 
_database_PDB_rev.date_original 
_database_PDB_rev.status 
_database_PDB_rev.replaces 
_database_PDB_rev.mod_type 
1 1998-05-20 1997-05-18 ? 1AKG 0 
2 2009-02-24 ?          ? 1AKG 1 
3 2015-06-10 ?          ? 1AKG 1 
# 
loop_
_database_PDB_rev_record.rev_num 
_database_PDB_rev_record.type 
_database_PDB_rev_record.details 
2 VERSN  ? 
3 SOURCE ? 
3 VERSN  ? 
# 
_pdbx_database_status.status_code                    REL 
_pdbx_database_status.entry_id                       1AKG 
_pdbx_database_status.deposit_site                   ? 
_pdbx_database_status.process_site                   ? 
_pdbx_database_status.SG_entry                       ? 
_pdbx_database_status.status_code_cs                 ? 
_pdbx_database_status.methods_development_category   ? 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
'Hu, S.-H.'    1 
'Martin, J.L.' 2 
# 
loop_
_citation.id 
_citation.title 
_citation.journal_abbrev 
_citation.journal_volume 
_citation.page_first 
_citation.page_last 
_citation.year 
_citation.journal_id_ASTM 
_citation.country 
_citation.journal_id_ISSN 
_citation.journal_id_CSD 
_citation.book_publisher 
_citation.pdbx_database_id_PubMed 
_citation.pdbx_database_id_DOI 
primary 'Crystal structure at 1.1 A resolution of alpha-conotoxin PnIB: comparison with alpha-conotoxins PnIA and GI.' 
Biochemistry        36 11323 11330 1997 BICHAW US 0006-2960 0033 ? 9298951 10.1021/bi9713052 
1       'Snb: Crystal Structure Determination Via Shake-and-Bake'                                                      
J.Appl.Crystallogr. 27 613   ?     1994 JACGAR DK 0021-8898 0228 ? ?       ?                 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Hu, S.H.'      1 
primary 'Gehrmann, J.'  2 
primary 'Alewood, P.F.' 3 
primary 'Craik, D.J.'   4 
primary 'Martin, J.L.'  5 
1       'Miller, R.'    6 
1       'Gallo, S.M.'   7 
1       'Khalak, H.G.'  8 
1       'Weeks, C.M.'   9 
# 
_cell.entry_id           1AKG 
_cell.length_a           14.600 
_cell.length_b           26.100 
_cell.length_c           29.200 
_cell.angle_alpha        90.00 
_cell.angle_beta         90.00 
_cell.angle_gamma        90.00 
_cell.Z_PDB              4 
_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                         1AKG 
_symmetry.space_group_name_H-M             'P 21 21 21' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                ? 
_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.details 
1 polymer syn 'ALPHA-CONOTOXIN PNIB' 1640.898 1  ? 
2 water   nat water                  18.015   23 ? 
# 
_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       'GCCSLPPCALSNPDYC(NH2)' 
_entity_poly.pdbx_seq_one_letter_code_can   GCCSLPPCALSNPDYCX 
_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  GLY n 
1 2  CYS n 
1 3  CYS n 
1 4  SER n 
1 5  LEU n 
1 6  PRO n 
1 7  PRO n 
1 8  CYS n 
1 9  ALA n 
1 10 LEU n 
1 11 SER n 
1 12 ASN n 
1 13 PRO n 
1 14 ASP n 
1 15 TYR n 
1 16 CYS n 
1 17 NH2 n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.organism_scientific    'Conus pennaceus' 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       37335 
_pdbx_entity_src_syn.details                'BIOLOGICALLY ACTIVE MOLECULE' 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    UNP 
_struct_ref.db_code                    CXAB_CONPE 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_db_accession          P50985 
_struct_ref.pdbx_align_begin           1 
_struct_ref.pdbx_seq_one_letter_code   
;GCCSLPPCALSNPDYC

;
_struct_ref.biol_id                    . 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              1AKG 
_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                 16 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             P50985 
_struct_ref_seq.db_align_beg                  1 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  16 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       1 
_struct_ref_seq.pdbx_auth_seq_align_end       16 
# 
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 
GLY 'PEPTIDE LINKING'   y GLYCINE         ? 'C2 H5 N O2'   75.067  
CYS 'L-peptide linking' y CYSTEINE        ? 'C3 H7 N O2 S' 121.154 
SER 'L-peptide linking' y SERINE          ? 'C3 H7 N O3'   105.093 
LEU 'L-peptide linking' y LEUCINE         ? 'C6 H13 N O2'  131.174 
PRO 'L-peptide linking' y PROLINE         ? 'C5 H9 N O2'   115.132 
ALA 'L-peptide linking' y ALANINE         ? 'C3 H7 N O2'   89.094  
ASN 'L-peptide linking' y ASPARAGINE      ? 'C4 H8 N2 O3'  132.119 
ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4'   133.104 
TYR 'L-peptide linking' y TYROSINE        ? 'C9 H11 N O3'  181.191 
NH2 NON-POLYMER         . 'AMINO GROUP'   ? 'H2 N'         16.022  
HOH NON-POLYMER         . WATER           ? 'H2 O'         18.015  
# 
_exptl.entry_id          1AKG 
_exptl.method            'X-RAY DIFFRACTION' 
_exptl.crystals_number   2 
# 
_exptl_crystal.id                    1 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_Matthews      1.6 
_exptl_crystal.density_percent_sol   24. 
_exptl_crystal.description           ? 
_exptl_crystal.F_000                 ? 
_exptl_crystal.preparation           ? 
# 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.method          ? 
_exptl_crystal_grow.temp            ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.pH              7.0 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.pdbx_details    '1.0 M NA FORMATE, pH 7.0' 
# 
_diffrn.id                     1 
_diffrn.ambient_temp           286 
_diffrn.ambient_temp_details   ? 
_diffrn.crystal_id             1 
# 
_diffrn_detector.diffrn_id              1 
_diffrn_detector.detector               'IMAGE PLATE' 
_diffrn_detector.type                   'RIGAKU RAXIS IIC' 
_diffrn_detector.pdbx_collection_date   1996-03 
_diffrn_detector.details                MIRROR-FOCUSSED 
# 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.monochromator                    'NI FILTER' 
_diffrn_radiation.pdbx_diffrn_protocol             ? 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.5418 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.diffrn_id                   1 
_diffrn_source.source                      'ROTATING ANODE' 
_diffrn_source.type                        'RIGAKU RUH2R' 
_diffrn_source.pdbx_synchrotron_site       ? 
_diffrn_source.pdbx_synchrotron_beamline   ? 
_diffrn_source.pdbx_wavelength             1.5418 
_diffrn_source.pdbx_wavelength_list        ? 
# 
_reflns.entry_id                     1AKG 
_reflns.observed_criterion_sigma_I   1.0 
_reflns.observed_criterion_sigma_F   ? 
_reflns.d_resolution_low             50.0 
_reflns.d_resolution_high            1.1 
_reflns.number_obs                   4483 
_reflns.number_all                   ? 
_reflns.percent_possible_obs         91.5 
_reflns.pdbx_Rmerge_I_obs            ? 
_reflns.pdbx_Rsym_value              0.08 
_reflns.pdbx_netI_over_sigmaI        15.9 
_reflns.B_iso_Wilson_estimate        6.0 
_reflns.pdbx_redundancy              8.8 
_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             1.1 
_reflns_shell.d_res_low              1.2 
_reflns_shell.percent_possible_all   74. 
_reflns_shell.Rmerge_I_obs           ? 
_reflns_shell.pdbx_Rsym_value        0.311 
_reflns_shell.meanI_over_sigI_obs    3.6 
_reflns_shell.pdbx_redundancy        ? 
_reflns_shell.percent_possible_obs   ? 
_reflns_shell.number_unique_all      ? 
_reflns_shell.number_measured_all    ? 
_reflns_shell.number_measured_obs    ? 
_reflns_shell.number_unique_obs      ? 
_reflns_shell.pdbx_chi_squared       ? 
_reflns_shell.pdbx_ordinal           1 
_reflns_shell.pdbx_diffrn_id         1 
# 
_computing.entry_id                           1AKG 
_computing.pdbx_data_reduction_ii             DENZO 
_computing.pdbx_data_reduction_ds             SCALEPACK 
_computing.data_collection                    ? 
_computing.structure_solution                 'SHAKE-N-BAKE, X-PLOR 3.1' 
_computing.structure_refinement               'X-PLOR 3.1' 
_computing.pdbx_structure_refinement_method   ? 
# 
_refine.entry_id                               1AKG 
_refine.ls_number_reflns_obs                   3370 
_refine.ls_number_reflns_all                   ? 
_refine.pdbx_ls_sigma_I                        ? 
_refine.pdbx_ls_sigma_F                        2. 
_refine.pdbx_data_cutoff_high_absF             ? 
_refine.pdbx_data_cutoff_low_absF              ? 
_refine.pdbx_data_cutoff_high_rms_absF         ? 
_refine.ls_d_res_low                           6.0 
_refine.ls_d_res_high                          1.1 
_refine.ls_percent_reflns_obs                  70. 
_refine.ls_R_factor_obs                        0.147 
_refine.ls_R_factor_all                        ? 
_refine.ls_R_factor_R_work                     0.147 
_refine.ls_R_factor_R_free                     0.157 
_refine.ls_R_factor_R_free_error               0.15 
_refine.ls_R_factor_R_free_error_details       ? 
_refine.ls_percent_reflns_R_free               10.0 
_refine.ls_number_reflns_R_free                351 
_refine.ls_number_parameters                   ? 
_refine.ls_number_restraints                   ? 
_refine.occupancy_min                          ? 
_refine.occupancy_max                          ? 
_refine.B_iso_mean                             7.5 
_refine.aniso_B[1][1]                          ? 
_refine.aniso_B[2][2]                          ? 
_refine.aniso_B[3][3]                          ? 
_refine.aniso_B[1][2]                          ? 
_refine.aniso_B[1][3]                          ? 
_refine.aniso_B[2][3]                          ? 
_refine.solvent_model_details                  ? 
_refine.solvent_model_param_ksol               ? 
_refine.solvent_model_param_bsol               ? 
_refine.pdbx_ls_cross_valid_method             THROUGHOUT 
_refine.details                                ? 
_refine.pdbx_starting_model                    ? 
_refine.pdbx_method_to_determine_struct        'DIRECT METHOD' 
_refine.pdbx_isotropic_thermal_model           RESTRAINED 
_refine.pdbx_stereochemistry_target_values     ? 
_refine.pdbx_stereochem_target_val_spec_case   ? 
_refine.pdbx_R_Free_selection_details          RANDOM 
_refine.pdbx_overall_ESU_R                     ? 
_refine.pdbx_overall_ESU_R_Free                ? 
_refine.overall_SU_ML                          ? 
_refine.overall_SU_B                           ? 
_refine.pdbx_refine_id                         'X-RAY DIFFRACTION' 
_refine.ls_redundancy_reflns_obs               ? 
_refine.pdbx_overall_phase_error               ? 
_refine.B_iso_min                              ? 
_refine.B_iso_max                              ? 
_refine.correlation_coeff_Fo_to_Fc             ? 
_refine.correlation_coeff_Fo_to_Fc_free        ? 
_refine.pdbx_solvent_vdw_probe_radii           ? 
_refine.pdbx_solvent_ion_probe_radii           ? 
_refine.pdbx_solvent_shrinkage_radii           ? 
_refine.overall_SU_R_Cruickshank_DPI           ? 
_refine.overall_SU_R_free                      ? 
_refine.ls_wR_factor_R_free                    ? 
_refine.ls_wR_factor_R_work                    ? 
_refine.overall_FOM_free_R_set                 ? 
_refine.overall_FOM_work_R_set                 ? 
_refine.pdbx_diffrn_id                         1 
# 
_refine_analyze.entry_id                        1AKG 
_refine_analyze.Luzzati_coordinate_error_obs    0.15 
_refine_analyze.Luzzati_sigma_a_obs             ? 
_refine_analyze.Luzzati_d_res_low_obs           6.0 
_refine_analyze.Luzzati_coordinate_error_free   0.15 
_refine_analyze.Luzzati_sigma_a_free            ? 
_refine_analyze.Luzzati_d_res_low_free          ? 
_refine_analyze.number_disordered_residues      ? 
_refine_analyze.occupancy_sum_hydrogen          ? 
_refine_analyze.occupancy_sum_non_hydrogen      ? 
_refine_analyze.pdbx_refine_id                  'X-RAY DIFFRACTION' 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        111 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         0 
_refine_hist.number_atoms_solvent             23 
_refine_hist.number_atoms_total               134 
_refine_hist.d_res_high                       1.1 
_refine_hist.d_res_low                        6.0 
# 
loop_
_refine_ls_restr.type 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.weight 
_refine_ls_restr.number 
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.pdbx_restraint_function 
x_bond_d                0.006 ?   ? ? 'X-RAY DIFFRACTION' ? 
x_bond_d_na             ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
x_bond_d_prot           ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
x_angle_d               ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
x_angle_d_na            ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
x_angle_d_prot          ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
x_angle_deg             1.7   ?   ? ? 'X-RAY DIFFRACTION' ? 
x_angle_deg_na          ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
x_angle_deg_prot        ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
x_dihedral_angle_d      22.0  ?   ? ? 'X-RAY DIFFRACTION' ? 
x_dihedral_angle_d_na   ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
x_dihedral_angle_d_prot ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
x_improper_angle_d      1.5   ?   ? ? 'X-RAY DIFFRACTION' ? 
x_improper_angle_d_na   ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
x_improper_angle_d_prot ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
x_mcbond_it             1.7   1.5 ? ? 'X-RAY DIFFRACTION' ? 
x_mcangle_it            1.4   2.0 ? ? 'X-RAY DIFFRACTION' ? 
x_scbond_it             1.7   2.0 ? ? 'X-RAY DIFFRACTION' ? 
x_scangle_it            1.4   2.5 ? ? 'X-RAY DIFFRACTION' ? 
# 
_refine_ls_shell.pdbx_total_number_of_bins_used   8 
_refine_ls_shell.d_res_high                       1.1 
_refine_ls_shell.d_res_low                        1.15 
_refine_ls_shell.number_reflns_R_work             167 
_refine_ls_shell.R_factor_R_work                  0.239 
_refine_ls_shell.percent_reflns_obs               31. 
_refine_ls_shell.R_factor_R_free                  0.185 
_refine_ls_shell.R_factor_R_free_error            ? 
_refine_ls_shell.percent_reflns_R_free            3. 
_refine_ls_shell.number_reflns_R_free             18 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.redundancy_reflns_obs            ? 
_refine_ls_shell.number_reflns_all                ? 
_refine_ls_shell.number_reflns_obs                ? 
_refine_ls_shell.R_factor_all                     ? 
# 
loop_
_pdbx_xplor_file.serial_no 
_pdbx_xplor_file.param_file 
_pdbx_xplor_file.topol_file 
_pdbx_xplor_file.pdbx_refine_id 
1 ?            TOPH19.PEP   'X-RAY DIFFRACTION' 
2 ?            ?            'X-RAY DIFFRACTION' 
3 PARHCSDX.PRO TOPHCSDX.PRO 'X-RAY DIFFRACTION' 
# 
_struct.entry_id                  1AKG 
_struct.title                     'ALPHA-CONOTOXIN PNIB FROM CONUS PENNACEUS' 
_struct.pdbx_descriptor           'ALPHA-CONOTOXIN PNIB' 
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        1AKG 
_struct_keywords.pdbx_keywords   'ACETYLCHOLINE RECEPTOR ANTAGONIST' 
_struct_keywords.text            'ACETYLCHOLINE RECEPTOR ANTAGONIST, ALPHA-CONOTOXIN' 
# 
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 ? 
# 
_struct_biol.id        1 
_struct_biol.details   ? 
# 
_struct_conf.conf_type_id            HELX_P 
_struct_conf.id                      HELX_P1 
_struct_conf.pdbx_PDB_helix_id       1 
_struct_conf.beg_label_comp_id       LEU 
_struct_conf.beg_label_asym_id       A 
_struct_conf.beg_label_seq_id        5 
_struct_conf.pdbx_beg_PDB_ins_code   ? 
_struct_conf.end_label_comp_id       ASN 
_struct_conf.end_label_asym_id       A 
_struct_conf.end_label_seq_id        12 
_struct_conf.pdbx_end_PDB_ins_code   ? 
_struct_conf.beg_auth_comp_id        LEU 
_struct_conf.beg_auth_asym_id        A 
_struct_conf.beg_auth_seq_id         5 
_struct_conf.end_auth_comp_id        ASN 
_struct_conf.end_auth_asym_id        A 
_struct_conf.end_auth_seq_id         12 
_struct_conf.pdbx_PDB_helix_class    5 
_struct_conf.details                 ? 
_struct_conf.pdbx_PDB_helix_length   8 
# 
_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_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 8  SG ? ? A CYS 2  A CYS 8  1_555 ? ? ? ? ? ? ? 2.028 ? 
disulf2 disulf ? A CYS 3  SG ? ? ? 1_555 A CYS 16 SG ? ? A CYS 3  A CYS 16 1_555 ? ? ? ? ? ? ? 2.033 ? 
covale1 covale ? A NH2 17 N  ? ? ? 1_555 A CYS 16 C  ? ? A NH2 17 A CYS 16 1_555 ? ? ? ? ? ? ? 1.326 ? 
# 
loop_
_struct_conn_type.id 
_struct_conn_type.criteria 
_struct_conn_type.reference 
disulf ? ? 
covale ? ? 
# 
_struct_site.id                   AC1 
_struct_site.details              'BINDING SITE FOR RESIDUE NH2 A 17' 
_struct_site.pdbx_evidence_code   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 3 PRO A 13 ? PRO A 13 . . 1_555 ? 
2 AC1 3 CYS A 16 ? CYS A 16 . . 1_555 ? 
3 AC1 3 HOH B .  ? HOH A 29 . . 1_555 ? 
# 
_database_PDB_matrix.entry_id          1AKG 
_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                    1AKG 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.068493 
_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]   0.038314 
_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]   0.034247 
_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.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   . GLY A 1 1  ? 0.504  -0.494 0.924  1.00 7.85  ? ? ? ? ? ? 1  GLY A N   1 
ATOM   2   C CA  . GLY A 1 1  ? 1.272  0.589  0.277  1.00 6.79  ? ? ? ? ? ? 1  GLY A CA  1 
ATOM   3   C C   . GLY A 1 1  ? 1.700  1.614  1.301  1.00 5.59  ? ? ? ? ? ? 1  GLY A C   1 
ATOM   4   O O   . GLY A 1 1  ? 1.434  1.460  2.496  1.00 6.04  ? ? ? ? ? ? 1  GLY A O   1 
ATOM   5   N N   . CYS A 1 2  ? 2.265  2.708  0.818  1.00 5.95  ? ? ? ? ? ? 2  CYS A N   1 
ATOM   6   C CA  . CYS A 1 2  ? 2.764  3.784  1.669  1.00 5.17  ? ? ? ? ? ? 2  CYS A CA  1 
ATOM   7   C C   . CYS A 1 2  ? 1.812  4.298  2.743  1.00 4.74  ? ? ? ? ? ? 2  CYS A C   1 
ATOM   8   O O   . CYS A 1 2  ? 2.196  4.467  3.911  1.00 4.51  ? ? ? ? ? ? 2  CYS A O   1 
ATOM   9   C CB  . CYS A 1 2  ? 3.162  4.969  0.792  1.00 5.99  ? ? ? ? ? ? 2  CYS A CB  1 
ATOM   10  S SG  . CYS A 1 2  ? 3.952  6.326  1.711  1.00 5.51  ? ? ? ? ? ? 2  CYS A SG  1 
ATOM   11  N N   . CYS A 1 3  ? 0.563  4.533  2.362  1.00 4.88  ? ? ? ? ? ? 3  CYS A N   1 
ATOM   12  C CA  . CYS A 1 3  ? -0.383 5.110  3.297  1.00 5.24  ? ? ? ? ? ? 3  CYS A CA  1 
ATOM   13  C C   . CYS A 1 3  ? -0.843 4.230  4.451  1.00 6.13  ? ? ? ? ? ? 3  CYS A C   1 
ATOM   14  O O   . CYS A 1 3  ? -1.433 4.734  5.405  1.00 7.85  ? ? ? ? ? ? 3  CYS A O   1 
ATOM   15  C CB  . CYS A 1 3  ? -1.536 5.768  2.538  1.00 4.92  ? ? ? ? ? ? 3  CYS A CB  1 
ATOM   16  S SG  . CYS A 1 3  ? -0.921 6.878  1.220  1.00 6.13  ? ? ? ? ? ? 3  CYS A SG  1 
ATOM   17  N N   . SER A 1 4  ? -0.537 2.935  4.395  1.00 5.39  ? ? ? ? ? ? 4  SER A N   1 
ATOM   18  C CA  . SER A 1 4  ? -0.885 2.022  5.483  1.00 7.14  ? ? ? ? ? ? 4  SER A CA  1 
ATOM   19  C C   . SER A 1 4  ? 0.362  1.661  6.308  1.00 6.23  ? ? ? ? ? ? 4  SER A C   1 
ATOM   20  O O   . SER A 1 4  ? 0.297  0.843  7.226  1.00 7.65  ? ? ? ? ? ? 4  SER A O   1 
ATOM   21  C CB  . SER A 1 4  ? -1.565 0.752  4.947  1.00 8.23  ? ? ? ? ? ? 4  SER A CB  1 
ATOM   22  O OG  A SER A 1 4  ? -2.625 1.057  4.064  0.50 5.46  ? ? ? ? ? ? 4  SER A OG  1 
ATOM   23  O OG  B SER A 1 4  ? -0.885 0.189  3.843  0.50 11.74 ? ? ? ? ? ? 4  SER A OG  1 
ATOM   24  N N   . LEU A 1 5  ? 1.492  2.279  5.971  1.00 6.26  ? ? ? ? ? ? 5  LEU A N   1 
ATOM   25  C CA  . LEU A 1 5  ? 2.768  2.053  6.653  1.00 6.46  ? ? ? ? ? ? 5  LEU A CA  1 
ATOM   26  C C   . LEU A 1 5  ? 3.128  3.388  7.313  1.00 6.72  ? ? ? ? ? ? 5  LEU A C   1 
ATOM   27  O O   . LEU A 1 5  ? 3.613  4.307  6.646  1.00 5.39  ? ? ? ? ? ? 5  LEU A O   1 
ATOM   28  C CB  . LEU A 1 5  ? 3.829  1.651  5.617  1.00 7.73  ? ? ? ? ? ? 5  LEU A CB  1 
ATOM   29  C CG  . LEU A 1 5  ? 5.253  1.316  6.078  1.00 11.40 ? ? ? ? ? ? 5  LEU A CG  1 
ATOM   30  C CD1 . LEU A 1 5  ? 5.230  0.108  7.021  1.00 13.82 ? ? ? ? ? ? 5  LEU A CD1 1 
ATOM   31  C CD2 . LEU A 1 5  ? 6.136  1.026  4.860  1.00 9.71  ? ? ? ? ? ? 5  LEU A CD2 1 
ATOM   32  N N   . PRO A 1 6  ? 2.943  3.500  8.641  1.00 6.78  ? ? ? ? ? ? 6  PRO A N   1 
ATOM   33  C CA  . PRO A 1 6  ? 3.242  4.744  9.365  1.00 6.85  ? ? ? ? ? ? 6  PRO A CA  1 
ATOM   34  C C   . PRO A 1 6  ? 4.499  5.536  8.960  1.00 6.38  ? ? ? ? ? ? 6  PRO A C   1 
ATOM   35  O O   . PRO A 1 6  ? 4.398  6.723  8.658  1.00 6.65  ? ? ? ? ? ? 6  PRO A O   1 
ATOM   36  C CB  . PRO A 1 6  ? 3.255  4.299  10.830 1.00 8.54  ? ? ? ? ? ? 6  PRO A CB  1 
ATOM   37  C CG  . PRO A 1 6  ? 2.200  3.227  10.845 1.00 8.56  ? ? ? ? ? ? 6  PRO A CG  1 
ATOM   38  C CD  . PRO A 1 6  ? 2.516  2.439  9.579  1.00 7.86  ? ? ? ? ? ? 6  PRO A CD  1 
ATOM   39  N N   . PRO A 1 7  ? 5.682  4.892  8.915  1.00 7.30  ? ? ? ? ? ? 7  PRO A N   1 
ATOM   40  C CA  . PRO A 1 7  ? 6.901  5.622  8.533  1.00 8.29  ? ? ? ? ? ? 7  PRO A CA  1 
ATOM   41  C C   . PRO A 1 7  ? 6.800  6.254  7.142  1.00 7.53  ? ? ? ? ? ? 7  PRO A C   1 
ATOM   42  O O   . PRO A 1 7  ? 7.294  7.360  6.923  1.00 8.75  ? ? ? ? ? ? 7  PRO A O   1 
ATOM   43  C CB  . PRO A 1 7  ? 7.972  4.530  8.549  1.00 9.91  ? ? ? ? ? ? 7  PRO A CB  1 
ATOM   44  C CG  . PRO A 1 7  ? 7.461  3.552  9.538  1.00 11.94 ? ? ? ? ? ? 7  PRO A CG  1 
ATOM   45  C CD  . PRO A 1 7  ? 5.999  3.485  9.219  1.00 8.51  ? ? ? ? ? ? 7  PRO A CD  1 
ATOM   46  N N   . CYS A 1 8  ? 6.161  5.555  6.207  1.00 6.06  ? ? ? ? ? ? 8  CYS A N   1 
ATOM   47  C CA  . CYS A 1 8  ? 6.024  6.086  4.852  1.00 5.71  ? ? ? ? ? ? 8  CYS A CA  1 
ATOM   48  C C   . CYS A 1 8  ? 5.001  7.220  4.792  1.00 6.25  ? ? ? ? ? ? 8  CYS A C   1 
ATOM   49  O O   . CYS A 1 8  ? 5.256  8.262  4.185  1.00 6.08  ? ? ? ? ? ? 8  CYS A O   1 
ATOM   50  C CB  . CYS A 1 8  ? 5.663  4.985  3.854  1.00 4.84  ? ? ? ? ? ? 8  CYS A CB  1 
ATOM   51  S SG  . CYS A 1 8  ? 5.780  5.548  2.119  1.00 5.86  ? ? ? ? ? ? 8  CYS A SG  1 
ATOM   52  N N   . ALA A 1 9  ? 3.856  7.034  5.446  1.00 5.45  ? ? ? ? ? ? 9  ALA A N   1 
ATOM   53  C CA  . ALA A 1 9  ? 2.816  8.057  5.460  1.00 6.41  ? ? ? ? ? ? 9  ALA A CA  1 
ATOM   54  C C   . ALA A 1 9  ? 3.348  9.358  6.057  1.00 6.69  ? ? ? ? ? ? 9  ALA A C   1 
ATOM   55  O O   . ALA A 1 9  ? 3.028  10.447 5.584  1.00 7.39  ? ? ? ? ? ? 9  ALA A O   1 
ATOM   56  C CB  . ALA A 1 9  ? 1.608  7.573  6.249  1.00 6.78  ? ? ? ? ? ? 9  ALA A CB  1 
ATOM   57  N N   . LEU A 1 10 ? 4.177  9.232  7.089  1.00 6.28  ? ? ? ? ? ? 10 LEU A N   1 
ATOM   58  C CA  . LEU A 1 10 ? 4.763  10.385 7.762  1.00 7.56  ? ? ? ? ? ? 10 LEU A CA  1 
ATOM   59  C C   . LEU A 1 10 ? 5.635  11.215 6.815  1.00 6.72  ? ? ? ? ? ? 10 LEU A C   1 
ATOM   60  O O   . LEU A 1 10 ? 5.613  12.448 6.864  1.00 7.32  ? ? ? ? ? ? 10 LEU A O   1 
ATOM   61  C CB  . LEU A 1 10 ? 5.602  9.914  8.952  1.00 8.71  ? ? ? ? ? ? 10 LEU A CB  1 
ATOM   62  C CG  . LEU A 1 10 ? 6.042  10.959 9.976  1.00 12.81 ? ? ? ? ? ? 10 LEU A CG  1 
ATOM   63  C CD1 . LEU A 1 10 ? 4.828  11.461 10.739 1.00 12.39 ? ? ? ? ? ? 10 LEU A CD1 1 
ATOM   64  C CD2 . LEU A 1 10 ? 7.062  10.353 10.939 1.00 15.18 ? ? ? ? ? ? 10 LEU A CD2 1 
ATOM   65  N N   . SER A 1 11 ? 6.387  10.533 5.951  1.00 5.98  ? ? ? ? ? ? 11 SER A N   1 
ATOM   66  C CA  . SER A 1 11 ? 7.277  11.191 4.997  1.00 6.98  ? ? ? ? ? ? 11 SER A CA  1 
ATOM   67  C C   . SER A 1 11 ? 6.614  11.584 3.674  1.00 6.49  ? ? ? ? ? ? 11 SER A C   1 
ATOM   68  O O   . SER A 1 11 ? 7.219  12.270 2.844  1.00 7.13  ? ? ? ? ? ? 11 SER A O   1 
ATOM   69  C CB  . SER A 1 11 ? 8.496  10.306 4.726  1.00 9.58  ? ? ? ? ? ? 11 SER A CB  1 
ATOM   70  O OG  A SER A 1 11 ? 9.153  9.951  5.930  0.50 10.57 ? ? ? ? ? ? 11 SER A OG  1 
ATOM   71  O OG  B SER A 1 11 ? 8.108  8.971  4.458  0.50 14.70 ? ? ? ? ? ? 11 SER A OG  1 
ATOM   72  N N   . ASN A 1 12 ? 5.377  11.148 3.468  1.00 4.40  ? ? ? ? ? ? 12 ASN A N   1 
ATOM   73  C CA  . ASN A 1 12 ? 4.642  11.470 2.241  1.00 5.14  ? ? ? ? ? ? 12 ASN A CA  1 
ATOM   74  C C   . ASN A 1 12 ? 3.250  11.935 2.655  1.00 4.60  ? ? ? ? ? ? 12 ASN A C   1 
ATOM   75  O O   . ASN A 1 12 ? 2.246  11.446 2.139  1.00 4.90  ? ? ? ? ? ? 12 ASN A O   1 
ATOM   76  C CB  . ASN A 1 12 ? 4.522  10.221 1.347  1.00 4.86  ? ? ? ? ? ? 12 ASN A CB  1 
ATOM   77  C CG  . ASN A 1 12 ? 5.866  9.724  0.847  1.00 5.73  ? ? ? ? ? ? 12 ASN A CG  1 
ATOM   78  O OD1 . ASN A 1 12 ? 6.275  10.039 -0.272 1.00 6.58  ? ? ? ? ? ? 12 ASN A OD1 1 
ATOM   79  N ND2 . ASN A 1 12 ? 6.556  8.937  1.664  1.00 6.19  ? ? ? ? ? ? 12 ASN A ND2 1 
ATOM   80  N N   . PRO A 1 13 ? 3.176  12.979 3.500  1.00 5.42  ? ? ? ? ? ? 13 PRO A N   1 
ATOM   81  C CA  . PRO A 1 13 ? 1.878  13.476 3.970  1.00 5.25  ? ? ? ? ? ? 13 PRO A CA  1 
ATOM   82  C C   . PRO A 1 13 ? 0.887  14.010 2.941  1.00 5.40  ? ? ? ? ? ? 13 PRO A C   1 
ATOM   83  O O   . PRO A 1 13 ? -0.300 13.728 3.032  1.00 5.97  ? ? ? ? ? ? 13 PRO A O   1 
ATOM   84  C CB  . PRO A 1 13 ? 2.270  14.539 5.002  1.00 6.25  ? ? ? ? ? ? 13 PRO A CB  1 
ATOM   85  C CG  . PRO A 1 13 ? 3.555  15.083 4.452  1.00 7.10  ? ? ? ? ? ? 13 PRO A CG  1 
ATOM   86  C CD  . PRO A 1 13 ? 4.277  13.837 3.979  1.00 6.94  ? ? ? ? ? ? 13 PRO A CD  1 
ATOM   87  N N   . ASP A 1 14 ? 1.360  14.803 1.984  1.00 6.61  ? ? ? ? ? ? 14 ASP A N   1 
ATOM   88  C CA  . ASP A 1 14 ? 0.459  15.369 0.982  1.00 6.75  ? ? ? ? ? ? 14 ASP A CA  1 
ATOM   89  C C   . ASP A 1 14 ? -0.004 14.318 -0.017 1.00 8.16  ? ? ? ? ? ? 14 ASP A C   1 
ATOM   90  O O   . ASP A 1 14 ? -1.106 14.388 -0.553 1.00 9.76  ? ? ? ? ? ? 14 ASP A O   1 
ATOM   91  C CB  . ASP A 1 14 ? 1.134  16.552 0.288  1.00 11.62 ? ? ? ? ? ? 14 ASP A CB  1 
ATOM   92  C CG  . ASP A 1 14 ? 1.462  17.679 1.261  1.00 16.46 ? ? ? ? ? ? 14 ASP A CG  1 
ATOM   93  O OD1 . ASP A 1 14 ? 0.527  18.216 1.894  1.00 16.79 ? ? ? ? ? ? 14 ASP A OD1 1 
ATOM   94  O OD2 . ASP A 1 14 ? 2.653  18.017 1.412  1.00 23.02 ? ? ? ? ? ? 14 ASP A OD2 1 
ATOM   95  N N   . TYR A 1 15 ? 0.861  13.350 -0.266 1.00 6.51  ? ? ? ? ? ? 15 TYR A N   1 
ATOM   96  C CA  . TYR A 1 15 ? 0.588  12.248 -1.172 1.00 6.05  ? ? ? ? ? ? 15 TYR A CA  1 
ATOM   97  C C   . TYR A 1 15 ? -0.536 11.382 -0.591 1.00 6.38  ? ? ? ? ? ? 15 TYR A C   1 
ATOM   98  O O   . TYR A 1 15 ? -1.482 11.037 -1.301 1.00 7.26  ? ? ? ? ? ? 15 TYR A O   1 
ATOM   99  C CB  . TYR A 1 15 ? 1.893  11.457 -1.326 1.00 8.86  ? ? ? ? ? ? 15 TYR A CB  1 
ATOM   100 C CG  . TYR A 1 15 ? 1.859  10.154 -2.103 1.00 8.00  ? ? ? ? ? ? 15 TYR A CG  1 
ATOM   101 C CD1 . TYR A 1 15 ? 1.983  10.140 -3.497 1.00 9.32  ? ? ? ? ? ? 15 TYR A CD1 1 
ATOM   102 C CD2 . TYR A 1 15 ? 1.810  8.928  -1.435 1.00 10.46 ? ? ? ? ? ? 15 TYR A CD2 1 
ATOM   103 C CE1 . TYR A 1 15 ? 2.063  8.924  -4.207 1.00 10.27 ? ? ? ? ? ? 15 TYR A CE1 1 
ATOM   104 C CE2 . TYR A 1 15 ? 1.889  7.717  -2.135 1.00 9.92  ? ? ? ? ? ? 15 TYR A CE2 1 
ATOM   105 C CZ  . TYR A 1 15 ? 2.017  7.725  -3.515 1.00 11.82 ? ? ? ? ? ? 15 TYR A CZ  1 
ATOM   106 O OH  . TYR A 1 15 ? 2.083  6.523  -4.184 1.00 14.60 ? ? ? ? ? ? 15 TYR A OH  1 
ATOM   107 N N   . CYS A 1 16 ? -0.448 11.073 0.703  1.00 5.42  ? ? ? ? ? ? 16 CYS A N   1 
ATOM   108 C CA  . CYS A 1 16 ? -1.464 10.253 1.359  1.00 6.46  ? ? ? ? ? ? 16 CYS A CA  1 
ATOM   109 C C   . CYS A 1 16 ? -2.718 11.036 1.746  1.00 6.39  ? ? ? ? ? ? 16 CYS A C   1 
ATOM   110 O O   . CYS A 1 16 ? -3.805 10.424 1.754  1.00 7.99  ? ? ? ? ? ? 16 CYS A O   1 
ATOM   111 C CB  . CYS A 1 16 ? -0.881 9.558  2.593  1.00 6.56  ? ? ? ? ? ? 16 CYS A CB  1 
ATOM   112 S SG  . CYS A 1 16 ? 0.273  8.212  2.183  1.00 6.50  ? ? ? ? ? ? 16 CYS A SG  1 
HETATM 113 N N   . NH2 A 1 17 ? -2.607 12.317 2.071  1.00 6.64  ? ? ? ? ? ? 17 NH2 A N   1 
HETATM 114 O O   . HOH B 2 .  ? 3.129  18.483 4.947  1.00 44.08 ? ? ? ? ? ? 18 HOH A O   1 
HETATM 115 O O   . HOH B 2 .  ? -2.025 7.355  5.786  1.00 33.96 ? ? ? ? ? ? 19 HOH A O   1 
HETATM 116 O O   . HOH B 2 .  ? 2.081  4.618  -2.356 1.00 42.45 ? ? ? ? ? ? 20 HOH A O   1 
HETATM 117 O O   . HOH B 2 .  ? 1.668  -2.689 -1.024 1.00 24.79 ? ? ? ? ? ? 21 HOH A O   1 
HETATM 118 O O   . HOH B 2 .  ? -1.882 0.741  1.493  1.00 8.75  ? ? ? ? ? ? 22 HOH A O   1 
HETATM 119 O O   . HOH B 2 .  ? -4.297 1.455  6.343  1.00 15.41 ? ? ? ? ? ? 23 HOH A O   1 
HETATM 120 O O   . HOH B 2 .  ? -3.349 3.917  7.372  1.00 15.81 ? ? ? ? ? ? 24 HOH A O   1 
HETATM 121 O O   . HOH B 2 .  ? -0.467 4.563  8.347  1.00 26.35 ? ? ? ? ? ? 25 HOH A O   1 
HETATM 122 O O   . HOH B 2 .  ? 2.304  7.995  10.212 1.00 18.78 ? ? ? ? ? ? 26 HOH A O   1 
HETATM 123 O O   . HOH B 2 .  ? -1.128 12.212 5.169  1.00 29.82 ? ? ? ? ? ? 27 HOH A O   1 
HETATM 124 O O   . HOH B 2 .  ? 0.875  11.418 6.833  1.00 25.43 ? ? ? ? ? ? 28 HOH A O   1 
HETATM 125 O O   . HOH B 2 .  ? -4.987 13.827 3.034  1.00 8.98  ? ? ? ? ? ? 29 HOH A O   1 
HETATM 126 O O   . HOH B 2 .  ? -3.148 13.320 -2.066 1.00 13.91 ? ? ? ? ? ? 30 HOH A O   1 
HETATM 127 O O   . HOH B 2 .  ? -3.191 16.037 0.176  1.00 36.19 ? ? ? ? ? ? 31 HOH A O   1 
HETATM 128 O O   . HOH B 2 .  ? -1.873 18.513 0.531  1.00 30.78 ? ? ? ? ? ? 32 HOH A O   1 
HETATM 129 O O   . HOH B 2 .  ? 2.078  -1.904 3.321  1.00 29.94 ? ? ? ? ? ? 33 HOH A O   1 
HETATM 130 O O   . HOH B 2 .  ? 9.490  8.689  8.115  1.00 29.97 ? ? ? ? ? ? 34 HOH A O   1 
HETATM 131 O O   . HOH B 2 .  ? 3.843  13.963 0.120  1.00 10.45 ? ? ? ? ? ? 35 HOH A O   1 
HETATM 132 O O   . HOH B 2 .  ? -0.042 19.381 4.218  1.00 28.36 ? ? ? ? ? ? 36 HOH A O   1 
HETATM 133 O O   . HOH B 2 .  ? 11.864 10.003 5.575  1.00 33.69 ? ? ? ? ? ? 37 HOH A O   1 
HETATM 134 O O   . HOH B 2 .  ? 4.201  18.400 -1.866 1.00 42.44 ? ? ? ? ? ? 38 HOH A O   1 
HETATM 135 O O   . HOH B 2 .  ? 10.420 6.501  6.514  1.00 30.99 ? ? ? ? ? ? 39 HOH A O   1 
HETATM 136 O O   . HOH B 2 .  ? -0.720 -2.793 5.206  1.00 35.54 ? ? ? ? ? ? 40 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  GLY 1  1  1  GLY GLY A . n 
A 1 2  CYS 2  2  2  CYS CYS A . n 
A 1 3  CYS 3  3  3  CYS CYS A . n 
A 1 4  SER 4  4  4  SER SER A . n 
A 1 5  LEU 5  5  5  LEU LEU A . n 
A 1 6  PRO 6  6  6  PRO PRO A . n 
A 1 7  PRO 7  7  7  PRO PRO A . n 
A 1 8  CYS 8  8  8  CYS CYS A . n 
A 1 9  ALA 9  9  9  ALA ALA A . n 
A 1 10 LEU 10 10 10 LEU LEU A . n 
A 1 11 SER 11 11 11 SER SER A . n 
A 1 12 ASN 12 12 12 ASN ASN A . n 
A 1 13 PRO 13 13 13 PRO PRO A . n 
A 1 14 ASP 14 14 14 ASP ASP A . n 
A 1 15 TYR 15 15 15 TYR TYR A . n 
A 1 16 CYS 16 16 16 CYS CYS A . n 
A 1 17 NH2 17 17 17 NH2 NH2 A . n 
# 
loop_
_software.name 
_software.classification 
_software.version 
_software.citation_id 
_software.pdbx_ordinal 
DENZO        'data collection' .   ? 1 
SCALEPACK    'data reduction'  .   ? 2 
SHAKE-N-BAKE 'model building'  .   ? 3 
X-PLOR       'model building'  3.1 ? 4 
X-PLOR       refinement        3.1 ? 5 
# 
loop_
_pdbx_version.entry_id 
_pdbx_version.revision_date 
_pdbx_version.major_version 
_pdbx_version.minor_version 
_pdbx_version.revision_type 
_pdbx_version.details 
1AKG 2008-03-04 3 2    'Version format compliance' 'compliance with PDB format V.3.15'          
1AKG 2011-07-13 4 0000 'Version format compliance' 'compliance with PDB Exchange Dictionary V4' 
1AKG 2015-06-10 4 0001 'Source and taxonomy'       ?                                            
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B 
# 
_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_
_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 HOH 1  18 17 HOH HOH A . 
B 2 HOH 2  19 18 HOH HOH A . 
B 2 HOH 3  20 19 HOH HOH A . 
B 2 HOH 4  21 20 HOH HOH A . 
B 2 HOH 5  22 21 HOH HOH A . 
B 2 HOH 6  23 22 HOH HOH A . 
B 2 HOH 7  24 23 HOH HOH A . 
B 2 HOH 8  25 24 HOH HOH A . 
B 2 HOH 9  26 25 HOH HOH A . 
B 2 HOH 10 27 26 HOH HOH A . 
B 2 HOH 11 28 27 HOH HOH A . 
B 2 HOH 12 29 28 HOH HOH A . 
B 2 HOH 13 30 29 HOH HOH A . 
B 2 HOH 14 31 30 HOH HOH A . 
B 2 HOH 15 32 31 HOH HOH A . 
B 2 HOH 16 33 32 HOH HOH A . 
B 2 HOH 17 34 33 HOH HOH A . 
B 2 HOH 18 35 34 HOH HOH A . 
B 2 HOH 19 36 35 HOH HOH A . 
B 2 HOH 20 37 36 HOH HOH A . 
B 2 HOH 21 38 37 HOH HOH A . 
B 2 HOH 22 39 38 HOH HOH A . 
B 2 HOH 23 40 39 HOH HOH A . 
# 
_pdbx_entity_nonpoly.entity_id   2 
_pdbx_entity_nonpoly.name        water 
_pdbx_entity_nonpoly.comp_id     HOH 
# 
