data_2LNY
# 
_entry.id   2LNY 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    4.024 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB  2LNY       
RCSB RCSB102616 
BMRB 18184      
# 
_database_PDB_rev.num             1 
_database_PDB_rev.date            2012-08-08 
_database_PDB_rev.date_original   2012-01-06 
_database_PDB_rev.mod_type        0 
_database_PDB_rev.replaces        2LNY 
_database_PDB_rev.status          ? 
# 
_pdbx_database_related.db_id          18184 
_pdbx_database_related.db_name        BMRB 
_pdbx_database_related.content_type   unspecified 
_pdbx_database_related.details        . 
# 
_pdbx_database_status.deposit_site                   BMRB 
_pdbx_database_status.entry_id                       2LNY 
_pdbx_database_status.process_site                   RCSB 
_pdbx_database_status.SG_entry                       ? 
_pdbx_database_status.status_code                    REL 
_pdbx_database_status.status_code_mr                 REL 
_pdbx_database_status.status_code_sf                 ? 
_pdbx_database_status.status_code_cs                 REL 
_pdbx_database_status.methods_development_category   ? 
# 
_audit_author.name           'Weingarth, M.' 
_audit_author.pdbx_ordinal   1 
# 
_citation.id                        primary 
_citation.title                     
'Supramolecular structure of membrane-associated polypeptides by combining solid-state NMR and molecular dynamics simulations.' 
_citation.journal_abbrev            Biophys.J. 
_citation.journal_volume            103 
_citation.page_first                29 
_citation.page_last                 37 
_citation.year                      2012 
_citation.journal_id_ASTM           BIOJAU 
_citation.country                   US 
_citation.journal_id_ISSN           0006-3495 
_citation.journal_id_CSD            0030 
_citation.book_publisher            ? 
_citation.pdbx_database_id_PubMed   22828329 
_citation.pdbx_database_id_DOI      10.1016/j.bpj.2012.05.016 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Weingarth, M.'   1 
primary 'Ader, C.'        2 
primary 'Melquiond, A.J.' 3 
primary 'Nand, D.'        4 
primary 'Pongs, O.'       5 
primary 'Becker, S.'      6 
primary 'Bonvin, A.M.'    7 
primary 'Baldus, M.'      8 
# 
_entity.id                         1 
_entity.type                       polymer 
_entity.src_method                 man 
_entity.pdbx_description           'ShB peptide' 
_entity.formula_weight             2233.591 
_entity.pdbx_number_of_molecules   1 
_entity.details                    ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   no 
_entity_poly.pdbx_seq_one_letter_code       MAAVAGLYGLGEDRQHRKKQ 
_entity_poly.pdbx_seq_one_letter_code_can   MAAVAGLYGLGEDRQHRKKQ 
_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  MET n 
1 2  ALA n 
1 3  ALA n 
1 4  VAL n 
1 5  ALA n 
1 6  GLY n 
1 7  LEU n 
1 8  TYR n 
1 9  GLY n 
1 10 LEU n 
1 11 GLY n 
1 12 GLU n 
1 13 ASP n 
1 14 ARG n 
1 15 GLN n 
1 16 HIS n 
1 17 ARG n 
1 18 LYS n 
1 19 LYS n 
1 20 GLN n 
# 
_entity_src_gen.entity_id                          1 
_entity_src_gen.gene_src_common_name               ? 
_entity_src_gen.gene_src_genus                     ? 
_entity_src_gen.pdbx_gene_src_gene                 ? 
_entity_src_gen.gene_src_species                   ? 
_entity_src_gen.gene_src_strain                    ? 
_entity_src_gen.gene_src_tissue                    ? 
_entity_src_gen.gene_src_tissue_fraction           ? 
_entity_src_gen.gene_src_details                   ? 
_entity_src_gen.pdbx_gene_src_fragment             ? 
_entity_src_gen.pdbx_gene_src_scientific_name      'artificial gene' 
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id     32630 
_entity_src_gen.pdbx_gene_src_variant              ? 
_entity_src_gen.pdbx_gene_src_cell_line            ? 
_entity_src_gen.pdbx_gene_src_atcc                 ? 
_entity_src_gen.pdbx_gene_src_organ                ? 
_entity_src_gen.pdbx_gene_src_organelle            ? 
_entity_src_gen.pdbx_gene_src_cell                 ? 
_entity_src_gen.pdbx_gene_src_cellular_location    ? 
_entity_src_gen.host_org_common_name               ? 
_entity_src_gen.pdbx_host_org_scientific_name      'Escherichia coli' 
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id     562 
_entity_src_gen.host_org_genus                     ? 
_entity_src_gen.pdbx_host_org_gene                 ? 
_entity_src_gen.pdbx_host_org_organ                ? 
_entity_src_gen.host_org_species                   ? 
_entity_src_gen.pdbx_host_org_tissue               ? 
_entity_src_gen.pdbx_host_org_tissue_fraction      ? 
_entity_src_gen.pdbx_host_org_strain               ? 
_entity_src_gen.pdbx_host_org_variant              ? 
_entity_src_gen.pdbx_host_org_cell_line            ? 
_entity_src_gen.pdbx_host_org_atcc                 ? 
_entity_src_gen.pdbx_host_org_culture_collection   ? 
_entity_src_gen.pdbx_host_org_cell                 ? 
_entity_src_gen.pdbx_host_org_organelle            ? 
_entity_src_gen.pdbx_host_org_cellular_location    ? 
_entity_src_gen.pdbx_host_org_vector_type          ? 
_entity_src_gen.pdbx_host_org_vector               pMal 
_entity_src_gen.plasmid_name                       ? 
_entity_src_gen.plasmid_details                    ? 
_entity_src_gen.pdbx_description                   ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    2LNY 
_struct_ref.pdbx_db_accession          2LNY 
_struct_ref.entity_id                  1 
_struct_ref.biol_id                    . 
_struct_ref.pdbx_align_begin           ? 
_struct_ref.pdbx_seq_one_letter_code   ? 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              2LNY 
_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                 20 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             2LNY 
_struct_ref_seq.db_align_beg                  1 
_struct_ref_seq.db_align_end                  20 
_struct_ref_seq.pdbx_auth_seq_align_beg       1 
_struct_ref_seq.pdbx_auth_seq_align_end       20 
# 
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 
MET 'L-peptide linking' y METHIONINE      ? 'C5 H11 N O2 S'  149.207 
ALA 'L-peptide linking' y ALANINE         ? 'C3 H7 N O2'     89.094  
VAL 'L-peptide linking' y VALINE          ? 'C5 H11 N O2'    117.147 
GLY 'PEPTIDE LINKING'   y GLYCINE         ? 'C2 H5 N O2'     75.067  
LEU 'L-peptide linking' y LEUCINE         ? 'C6 H13 N O2'    131.174 
TYR 'L-peptide linking' y TYROSINE        ? 'C9 H11 N O3'    181.191 
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4'     147.130 
ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4'     133.104 
ARG 'L-peptide linking' y ARGININE        ? 'C6 H15 N4 O2 1' 175.210 
GLN 'L-peptide linking' y GLUTAMINE       ? 'C5 H10 N2 O3'   146.146 
HIS 'L-peptide linking' y HISTIDINE       ? 'C6 H10 N3 O2 1' 156.164 
LYS 'L-peptide linking' y LYSINE          ? 'C6 H15 N2 O2 1' 147.197 
# 
loop_
_pdbx_nmr_exptl.conditions_id 
_pdbx_nmr_exptl.experiment_id 
_pdbx_nmr_exptl.solution_id 
_pdbx_nmr_exptl.type 
1 1 1 '13C-13C PARISxy' 
1 2 1 '13c-13C PDSD'    
1 3 1 SPECIFIC-NCA      
1 4 1 SPECIFIC-NCO      
1 5 1 CHHC              
1 6 1 NHHC              
1 7 1 HHC               
# 
_pdbx_nmr_exptl_sample_conditions.conditions_id    1 
_pdbx_nmr_exptl_sample_conditions.ionic_strength   0.3 
_pdbx_nmr_exptl_sample_conditions.pH               4.0 
_pdbx_nmr_exptl_sample_conditions.pressure         ? 
_pdbx_nmr_exptl_sample_conditions.pressure_units   ? 
_pdbx_nmr_exptl_sample_conditions.temperature      277-283 
# 
_pdbx_nmr_sample_details.contents         '7 mM DOPC, 3 mM Cardiolipin, H2O/Lipid' 
_pdbx_nmr_sample_details.solution_id      1 
_pdbx_nmr_sample_details.solvent_system   H2O/Lipid 
# 
loop_
_pdbx_nmr_spectrometer.field_strength 
_pdbx_nmr_spectrometer.manufacturer 
_pdbx_nmr_spectrometer.model 
_pdbx_nmr_spectrometer.spectrometer_id 
_pdbx_nmr_spectrometer.type 
500 Bruker Avance 1 'Bruker Avance' 
700 Bruker Avance 2 'Bruker Avance' 
# 
_pdbx_nmr_refine.entry_id   2LNY 
_pdbx_nmr_refine.method     'simulated annealing, molecular dynamics' 
_pdbx_nmr_refine.details    ? 
# 
_pdbx_nmr_ensemble.average_constraint_violations_per_residue     ? 
_pdbx_nmr_ensemble.average_constraints_per_residue               ? 
_pdbx_nmr_ensemble.average_distance_constraint_violation         ? 
_pdbx_nmr_ensemble.average_torsion_angle_constraint_violation    ? 
_pdbx_nmr_ensemble.conformer_selection_criteria                  'target function' 
_pdbx_nmr_ensemble.conformers_calculated_total_number            1 
_pdbx_nmr_ensemble.conformers_submitted_total_number             1 
_pdbx_nmr_ensemble.distance_constraint_violation_method          ? 
_pdbx_nmr_ensemble.entry_id                                      2LNY 
_pdbx_nmr_ensemble.maximum_distance_constraint_violation         ? 
_pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation   ? 
_pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation    ? 
_pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation   ? 
_pdbx_nmr_ensemble.torsion_angle_constraint_violation_method     ? 
# 
_pdbx_nmr_representative.conformer_id         1 
_pdbx_nmr_representative.entry_id             2LNY 
_pdbx_nmr_representative.selection_criteria   'closest to the average' 
# 
loop_
_pdbx_nmr_software.authors 
_pdbx_nmr_software.classification 
_pdbx_nmr_software.name 
_pdbx_nmr_software.version 
_pdbx_nmr_software.ordinal 
'van Gunsteren and Berendsen'                 refinement GROMOS 53a6 1 
'Brunger, Adams, Clore, Gros, Nilges and Rea' refinement CNS    ?    2 
# 
_exptl.absorpt_coefficient_mu     ? 
_exptl.absorpt_correction_T_max   ? 
_exptl.absorpt_correction_T_min   ? 
_exptl.absorpt_correction_type    ? 
_exptl.absorpt_process_details    ? 
_exptl.crystals_number            ? 
_exptl.details                    ? 
_exptl.entry_id                   2LNY 
_exptl.method                     'SOLID-STATE NMR' 
_exptl.method_details             ? 
# 
_struct.entry_id                  2LNY 
_struct.title                     
'ShB peptide structure bound to negatively charged lipid-bilayer after Molecular Dynamics refinement' 
_struct.pdbx_descriptor           'ShB peptide' 
_struct.pdbx_model_details        'closest to the average, model 1' 
_struct.pdbx_CASP_flag            N 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        2LNY 
_struct_keywords.pdbx_keywords   'DE NOVO PROTEIN' 
_struct_keywords.text            'De novo-peptide, N-type inactivation, potassium channel, DE NOVO PROTEIN' 
# 
_struct_asym.id                            A 
_struct_asym.pdbx_blank_PDB_chainid_flag   N 
_struct_asym.pdbx_modified                 N 
_struct_asym.entity_id                     1 
_struct_asym.details                       ? 
# 
_struct_biol.id        1 
_struct_biol.details   ? 
# 
_struct_sheet.id               A 
_struct_sheet.type             ? 
_struct_sheet.number_strands   2 
_struct_sheet.details          ? 
# 
_struct_sheet_order.sheet_id     A 
_struct_sheet_order.range_id_1   1 
_struct_sheet_order.range_id_2   2 
_struct_sheet_order.offset       ? 
_struct_sheet_order.sense        anti-parallel 
# 
loop_
_struct_sheet_range.sheet_id 
_struct_sheet_range.id 
_struct_sheet_range.beg_label_comp_id 
_struct_sheet_range.beg_label_asym_id 
_struct_sheet_range.beg_label_seq_id 
_struct_sheet_range.pdbx_beg_PDB_ins_code 
_struct_sheet_range.end_label_comp_id 
_struct_sheet_range.end_label_asym_id 
_struct_sheet_range.end_label_seq_id 
_struct_sheet_range.pdbx_end_PDB_ins_code 
_struct_sheet_range.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 ALA A 2 ? ALA A 5  ? ? ALA A 2 ALA A 5  
A 2 TYR A 8 ? GLY A 11 ? ? TYR A 8 GLY A 11 
# 
_pdbx_struct_sheet_hbond.sheet_id                A 
_pdbx_struct_sheet_hbond.range_id_1              1 
_pdbx_struct_sheet_hbond.range_id_2              2 
_pdbx_struct_sheet_hbond.range_1_label_atom_id   N 
_pdbx_struct_sheet_hbond.range_1_label_comp_id   ALA 
_pdbx_struct_sheet_hbond.range_1_label_asym_id   A 
_pdbx_struct_sheet_hbond.range_1_label_seq_id    3 
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code    ? 
_pdbx_struct_sheet_hbond.range_1_auth_atom_id    N 
_pdbx_struct_sheet_hbond.range_1_auth_comp_id    ALA 
_pdbx_struct_sheet_hbond.range_1_auth_asym_id    A 
_pdbx_struct_sheet_hbond.range_1_auth_seq_id     3 
_pdbx_struct_sheet_hbond.range_2_label_atom_id   O 
_pdbx_struct_sheet_hbond.range_2_label_comp_id   LEU 
_pdbx_struct_sheet_hbond.range_2_label_asym_id   A 
_pdbx_struct_sheet_hbond.range_2_label_seq_id    10 
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code    ? 
_pdbx_struct_sheet_hbond.range_2_auth_atom_id    O 
_pdbx_struct_sheet_hbond.range_2_auth_comp_id    LEU 
_pdbx_struct_sheet_hbond.range_2_auth_asym_id    A 
_pdbx_struct_sheet_hbond.range_2_auth_seq_id     10 
# 
_atom_sites.entry_id                    2LNY 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   1.000000 
_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]   1.000000 
_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]   1.000000 
_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 
H 
# 
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    . MET A 1 1  ? 33.190 17.860 47.150 1.00 0.00 ? ? ? ? ? ?  1  MET A N    1 
ATOM 2   C CA   . MET A 1 1  ? 32.810 19.260 47.390 1.00 0.00 ? ? ? ? ? ?  1  MET A CA   1 
ATOM 3   C C    . MET A 1 1  ? 33.650 20.230 46.550 1.00 0.00 ? ? ? ? ? ?  1  MET A C    1 
ATOM 4   O O    . MET A 1 1  ? 34.830 20.330 46.880 1.00 0.00 ? ? ? ? ? ?  1  MET A O    1 
ATOM 5   C CB   . MET A 1 1  ? 32.790 19.600 48.880 1.00 0.00 ? ? ? ? ? ?  1  MET A CB   1 
ATOM 6   C CG   . MET A 1 1  ? 32.540 21.090 49.160 1.00 0.00 ? ? ? ? ? ?  1  MET A CG   1 
ATOM 7   S SD   . MET A 1 1  ? 31.010 21.780 48.430 1.00 0.00 ? ? ? ? ? ?  1  MET A SD   1 
ATOM 8   C CE   . MET A 1 1  ? 29.760 21.440 49.640 1.00 0.00 ? ? ? ? ? ?  1  MET A CE   1 
ATOM 9   H H1   . MET A 1 1  ? 32.630 17.180 47.610 1.00 0.00 ? ? ? ? ? ?  1  MET A H1   1 
ATOM 10  H H2   . MET A 1 1  ? 33.230 17.810 46.150 1.00 0.00 ? ? ? ? ? ?  1  MET A H2   1 
ATOM 11  H H3   . MET A 1 1  ? 34.140 17.690 47.430 1.00 0.00 ? ? ? ? ? ?  1  MET A H3   1 
ATOM 12  N N    . ALA A 1 2  ? 33.000 20.780 45.530 1.00 0.00 ? ? ? ? ? ?  2  ALA A N    1 
ATOM 13  C CA   . ALA A 1 2  ? 33.760 21.770 44.740 1.00 0.00 ? ? ? ? ? ?  2  ALA A CA   1 
ATOM 14  C C    . ALA A 1 2  ? 32.850 22.940 44.370 1.00 0.00 ? ? ? ? ? ?  2  ALA A C    1 
ATOM 15  O O    . ALA A 1 2  ? 32.710 23.400 43.240 1.00 0.00 ? ? ? ? ? ?  2  ALA A O    1 
ATOM 16  C CB   . ALA A 1 2  ? 34.240 21.040 43.480 1.00 0.00 ? ? ? ? ? ?  2  ALA A CB   1 
ATOM 17  H H    . ALA A 1 2  ? 32.020 20.890 45.360 1.00 0.00 ? ? ? ? ? ?  2  ALA A H    1 
ATOM 18  N N    . ALA A 1 3  ? 32.350 23.620 45.400 1.00 0.00 ? ? ? ? ? ?  3  ALA A N    1 
ATOM 19  C CA   . ALA A 1 3  ? 31.560 24.860 45.240 1.00 0.00 ? ? ? ? ? ?  3  ALA A CA   1 
ATOM 20  C C    . ALA A 1 3  ? 32.510 26.060 45.220 1.00 0.00 ? ? ? ? ? ?  3  ALA A C    1 
ATOM 21  O O    . ALA A 1 3  ? 32.800 26.850 46.110 1.00 0.00 ? ? ? ? ? ?  3  ALA A O    1 
ATOM 22  C CB   . ALA A 1 3  ? 30.590 25.080 46.400 1.00 0.00 ? ? ? ? ? ?  3  ALA A CB   1 
ATOM 23  H H    . ALA A 1 3  ? 32.450 23.400 46.370 1.00 0.00 ? ? ? ? ? ?  3  ALA A H    1 
ATOM 24  N N    . VAL A 1 4  ? 33.170 26.170 44.080 1.00 0.00 ? ? ? ? ? ?  4  VAL A N    1 
ATOM 25  C CA   . VAL A 1 4  ? 34.210 27.160 43.760 1.00 0.00 ? ? ? ? ? ?  4  VAL A CA   1 
ATOM 26  C C    . VAL A 1 4  ? 33.650 28.180 42.750 1.00 0.00 ? ? ? ? ? ?  4  VAL A C    1 
ATOM 27  O O    . VAL A 1 4  ? 33.900 28.190 41.550 1.00 0.00 ? ? ? ? ? ?  4  VAL A O    1 
ATOM 28  C CB   . VAL A 1 4  ? 35.540 26.500 43.400 1.00 0.00 ? ? ? ? ? ?  4  VAL A CB   1 
ATOM 29  C CG1  . VAL A 1 4  ? 36.120 25.800 44.630 1.00 0.00 ? ? ? ? ? ?  4  VAL A CG1  1 
ATOM 30  C CG2  . VAL A 1 4  ? 35.230 25.480 42.310 1.00 0.00 ? ? ? ? ? ?  4  VAL A CG2  1 
ATOM 31  H H    . VAL A 1 4  ? 33.010 25.530 43.320 1.00 0.00 ? ? ? ? ? ?  4  VAL A H    1 
ATOM 32  N N    . ALA A 1 5  ? 32.870 29.050 43.390 1.00 0.00 ? ? ? ? ? ?  5  ALA A N    1 
ATOM 33  C CA   . ALA A 1 5  ? 32.070 30.070 42.700 1.00 0.00 ? ? ? ? ? ?  5  ALA A CA   1 
ATOM 34  C C    . ALA A 1 5  ? 32.650 31.430 43.110 1.00 0.00 ? ? ? ? ? ?  5  ALA A C    1 
ATOM 35  O O    . ALA A 1 5  ? 31.880 32.330 43.430 1.00 0.00 ? ? ? ? ? ?  5  ALA A O    1 
ATOM 36  C CB   . ALA A 1 5  ? 30.620 29.970 43.180 1.00 0.00 ? ? ? ? ? ?  5  ALA A CB   1 
ATOM 37  H H    . ALA A 1 5  ? 32.680 29.020 44.370 1.00 0.00 ? ? ? ? ? ?  5  ALA A H    1 
ATOM 38  N N    . GLY A 1 6  ? 33.950 31.660 43.210 1.00 0.00 ? ? ? ? ? ?  6  GLY A N    1 
ATOM 39  C CA   . GLY A 1 6  ? 34.690 32.900 43.520 1.00 0.00 ? ? ? ? ? ?  6  GLY A CA   1 
ATOM 40  C C    . GLY A 1 6  ? 34.430 33.590 44.860 1.00 0.00 ? ? ? ? ? ?  6  GLY A C    1 
ATOM 41  O O    . GLY A 1 6  ? 35.120 33.310 45.840 1.00 0.00 ? ? ? ? ? ?  6  GLY A O    1 
ATOM 42  H H    . GLY A 1 6  ? 34.520 30.860 43.010 1.00 0.00 ? ? ? ? ? ?  6  GLY A H    1 
ATOM 43  N N    . LEU A 1 7  ? 33.260 34.210 44.940 1.00 0.00 ? ? ? ? ? ?  7  LEU A N    1 
ATOM 44  C CA   . LEU A 1 7  ? 32.930 34.860 46.210 1.00 0.00 ? ? ? ? ? ?  7  LEU A CA   1 
ATOM 45  C C    . LEU A 1 7  ? 32.570 33.850 47.300 1.00 0.00 ? ? ? ? ? ?  7  LEU A C    1 
ATOM 46  O O    . LEU A 1 7  ? 32.500 34.240 48.460 1.00 0.00 ? ? ? ? ? ?  7  LEU A O    1 
ATOM 47  C CB   . LEU A 1 7  ? 31.700 35.770 46.120 1.00 0.00 ? ? ? ? ? ?  7  LEU A CB   1 
ATOM 48  C CG   . LEU A 1 7  ? 31.990 37.120 45.450 1.00 0.00 ? ? ? ? ? ?  7  LEU A CG   1 
ATOM 49  C CD1  . LEU A 1 7  ? 30.650 37.810 45.200 1.00 0.00 ? ? ? ? ? ?  7  LEU A CD1  1 
ATOM 50  C CD2  . LEU A 1 7  ? 32.870 37.900 46.430 1.00 0.00 ? ? ? ? ? ?  7  LEU A CD2  1 
ATOM 51  H H    . LEU A 1 7  ? 32.520 34.130 44.260 1.00 0.00 ? ? ? ? ? ?  7  LEU A H    1 
ATOM 52  N N    . TYR A 1 8  ? 32.100 32.680 46.870 1.00 0.00 ? ? ? ? ? ?  8  TYR A N    1 
ATOM 53  C CA   . TYR A 1 8  ? 32.010 31.470 47.710 1.00 0.00 ? ? ? ? ? ?  8  TYR A CA   1 
ATOM 54  C C    . TYR A 1 8  ? 32.850 30.390 47.030 1.00 0.00 ? ? ? ? ? ?  8  TYR A C    1 
ATOM 55  O O    . TYR A 1 8  ? 32.440 29.770 46.050 1.00 0.00 ? ? ? ? ? ?  8  TYR A O    1 
ATOM 56  C CB   . TYR A 1 8  ? 30.550 31.030 47.770 1.00 0.00 ? ? ? ? ? ?  8  TYR A CB   1 
ATOM 57  C CG   . TYR A 1 8  ? 30.290 29.870 48.740 1.00 0.00 ? ? ? ? ? ?  8  TYR A CG   1 
ATOM 58  C CD1  . TYR A 1 8  ? 30.460 28.540 48.350 1.00 0.00 ? ? ? ? ? ?  8  TYR A CD1  1 
ATOM 59  C CD2  . TYR A 1 8  ? 29.690 30.280 49.920 1.00 0.00 ? ? ? ? ? ?  8  TYR A CD2  1 
ATOM 60  C CE1  . TYR A 1 8  ? 30.170 27.580 49.310 1.00 0.00 ? ? ? ? ? ?  8  TYR A CE1  1 
ATOM 61  C CE2  . TYR A 1 8  ? 29.350 29.230 50.770 1.00 0.00 ? ? ? ? ? ?  8  TYR A CE2  1 
ATOM 62  C CZ   . TYR A 1 8  ? 29.560 27.880 50.520 1.00 0.00 ? ? ? ? ? ?  8  TYR A CZ   1 
ATOM 63  O OH   . TYR A 1 8  ? 29.240 26.890 51.400 1.00 0.00 ? ? ? ? ? ?  8  TYR A OH   1 
ATOM 64  H H    . TYR A 1 8  ? 31.700 32.610 45.960 1.00 0.00 ? ? ? ? ? ?  8  TYR A H    1 
ATOM 65  H HD1  . TYR A 1 8  ? 30.740 28.210 47.350 1.00 0.00 ? ? ? ? ? ?  8  TYR A HD1  1 
ATOM 66  H HD2  . TYR A 1 8  ? 29.650 31.330 50.200 1.00 0.00 ? ? ? ? ? ?  8  TYR A HD2  1 
ATOM 67  H HE1  . TYR A 1 8  ? 30.220 26.560 48.920 1.00 0.00 ? ? ? ? ? ?  8  TYR A HE1  1 
ATOM 68  H HE2  . TYR A 1 8  ? 28.740 29.470 51.640 1.00 0.00 ? ? ? ? ? ?  8  TYR A HE2  1 
ATOM 69  H HH   . TYR A 1 8  ? 29.340 27.230 52.330 1.00 0.00 ? ? ? ? ? ?  8  TYR A HH   1 
ATOM 70  N N    . GLY A 1 9  ? 34.090 30.330 47.500 1.00 0.00 ? ? ? ? ? ?  9  GLY A N    1 
ATOM 71  C CA   . GLY A 1 9  ? 35.150 29.360 47.180 1.00 0.00 ? ? ? ? ? ?  9  GLY A CA   1 
ATOM 72  C C    . GLY A 1 9  ? 35.400 28.200 48.130 1.00 0.00 ? ? ? ? ? ?  9  GLY A C    1 
ATOM 73  O O    . GLY A 1 9  ? 36.220 28.400 49.030 1.00 0.00 ? ? ? ? ? ?  9  GLY A O    1 
ATOM 74  H H    . GLY A 1 9  ? 34.450 31.050 48.090 1.00 0.00 ? ? ? ? ? ?  9  GLY A H    1 
ATOM 75  N N    . LEU A 1 10 ? 34.480 27.240 48.110 1.00 0.00 ? ? ? ? ? ?  10 LEU A N    1 
ATOM 76  C CA   . LEU A 1 10 ? 34.520 26.080 49.000 1.00 0.00 ? ? ? ? ? ?  10 LEU A CA   1 
ATOM 77  C C    . LEU A 1 10 ? 34.730 24.710 48.330 1.00 0.00 ? ? ? ? ? ?  10 LEU A C    1 
ATOM 78  O O    . LEU A 1 10 ? 33.840 24.030 47.830 1.00 0.00 ? ? ? ? ? ?  10 LEU A O    1 
ATOM 79  C CB   . LEU A 1 10 ? 33.240 26.050 49.830 1.00 0.00 ? ? ? ? ? ?  10 LEU A CB   1 
ATOM 80  C CG   . LEU A 1 10 ? 33.530 25.660 51.280 1.00 0.00 ? ? ? ? ? ?  10 LEU A CG   1 
ATOM 81  C CD1  . LEU A 1 10 ? 32.280 25.760 52.160 1.00 0.00 ? ? ? ? ? ?  10 LEU A CD1  1 
ATOM 82  C CD2  . LEU A 1 10 ? 34.130 24.250 51.380 1.00 0.00 ? ? ? ? ? ?  10 LEU A CD2  1 
ATOM 83  H H    . LEU A 1 10 ? 33.750 27.240 47.420 1.00 0.00 ? ? ? ? ? ?  10 LEU A H    1 
ATOM 84  N N    . GLY A 1 11 ? 36.000 24.320 48.360 1.00 0.00 ? ? ? ? ? ?  11 GLY A N    1 
ATOM 85  C CA   . GLY A 1 11 ? 36.470 23.070 47.740 1.00 0.00 ? ? ? ? ? ?  11 GLY A CA   1 
ATOM 86  C C    . GLY A 1 11 ? 37.090 22.130 48.770 1.00 0.00 ? ? ? ? ? ?  11 GLY A C    1 
ATOM 87  O O    . GLY A 1 11 ? 37.960 22.530 49.540 1.00 0.00 ? ? ? ? ? ?  11 GLY A O    1 
ATOM 88  H H    . GLY A 1 11 ? 36.700 24.920 48.740 1.00 0.00 ? ? ? ? ? ?  11 GLY A H    1 
ATOM 89  N N    . GLU A 1 12 ? 36.630 20.880 48.740 1.00 0.00 ? ? ? ? ? ?  12 GLU A N    1 
ATOM 90  C CA   . GLU A 1 12 ? 37.110 19.840 49.660 1.00 0.00 ? ? ? ? ? ?  12 GLU A CA   1 
ATOM 91  C C    . GLU A 1 12 ? 36.780 18.370 49.370 1.00 0.00 ? ? ? ? ? ?  12 GLU A C    1 
ATOM 92  O O    . GLU A 1 12 ? 35.660 17.950 49.070 1.00 0.00 ? ? ? ? ? ?  12 GLU A O    1 
ATOM 93  C CB   . GLU A 1 12 ? 36.580 20.070 51.070 1.00 0.00 ? ? ? ? ? ?  12 GLU A CB   1 
ATOM 94  C CG   . GLU A 1 12 ? 37.310 19.440 52.260 1.00 0.00 ? ? ? ? ? ?  12 GLU A CG   1 
ATOM 95  C CD   . GLU A 1 12 ? 36.510 19.700 53.530 1.00 0.00 ? ? ? ? ? ?  12 GLU A CD   1 
ATOM 96  O OE1  . GLU A 1 12 ? 35.900 20.780 53.700 1.00 0.00 ? ? ? ? ? ?  12 GLU A OE1  1 
ATOM 97  O OE2  . GLU A 1 12 ? 36.320 18.740 54.310 1.00 0.00 ? ? ? ? ? -1 12 GLU A OE2  1 
ATOM 98  H H    . GLU A 1 12 ? 35.960 20.590 48.060 1.00 0.00 ? ? ? ? ? ?  12 GLU A H    1 
ATOM 99  N N    . ASP A 1 13 ? 37.860 17.620 49.210 1.00 0.00 ? ? ? ? ? ?  13 ASP A N    1 
ATOM 100 C CA   . ASP A 1 13 ? 37.790 16.170 49.010 1.00 0.00 ? ? ? ? ? ?  13 ASP A CA   1 
ATOM 101 C C    . ASP A 1 13 ? 37.400 15.470 50.320 1.00 0.00 ? ? ? ? ? ?  13 ASP A C    1 
ATOM 102 O O    . ASP A 1 13 ? 37.940 15.750 51.390 1.00 0.00 ? ? ? ? ? ?  13 ASP A O    1 
ATOM 103 C CB   . ASP A 1 13 ? 39.190 15.690 48.630 1.00 0.00 ? ? ? ? ? ?  13 ASP A CB   1 
ATOM 104 C CG   . ASP A 1 13 ? 39.100 14.160 48.620 1.00 0.00 ? ? ? ? ? ?  13 ASP A CG   1 
ATOM 105 O OD1  . ASP A 1 13 ? 38.770 13.650 47.530 1.00 0.00 ? ? ? ? ? ?  13 ASP A OD1  1 
ATOM 106 O OD2  . ASP A 1 13 ? 39.550 13.490 49.580 1.00 0.00 ? ? ? ? ? -1 13 ASP A OD2  1 
ATOM 107 H H    . ASP A 1 13 ? 38.730 18.060 49.430 1.00 0.00 ? ? ? ? ? ?  13 ASP A H    1 
ATOM 108 N N    . ARG A 1 14 ? 36.240 14.840 50.200 1.00 0.00 ? ? ? ? ? ?  14 ARG A N    1 
ATOM 109 C CA   . ARG A 1 14 ? 35.750 13.950 51.270 1.00 0.00 ? ? ? ? ? ?  14 ARG A CA   1 
ATOM 110 C C    . ARG A 1 14 ? 35.820 12.500 50.780 1.00 0.00 ? ? ? ? ? ?  14 ARG A C    1 
ATOM 111 O O    . ARG A 1 14 ? 34.820 11.790 50.700 1.00 0.00 ? ? ? ? ? ?  14 ARG A O    1 
ATOM 112 C CB   . ARG A 1 14 ? 34.300 14.380 51.500 1.00 0.00 ? ? ? ? ? ?  14 ARG A CB   1 
ATOM 113 C CG   . ARG A 1 14 ? 33.850 14.130 52.940 1.00 0.00 ? ? ? ? ? ?  14 ARG A CG   1 
ATOM 114 C CD   . ARG A 1 14 ? 32.370 14.430 53.230 1.00 0.00 ? ? ? ? ? ?  14 ARG A CD   1 
ATOM 115 N NE   . ARG A 1 14 ? 32.170 15.840 53.580 1.00 0.00 ? ? ? ? ? ?  14 ARG A NE   1 
ATOM 116 C CZ   . ARG A 1 14 ? 30.950 16.400 53.640 1.00 0.00 ? ? ? ? ? ?  14 ARG A CZ   1 
ATOM 117 N NH1  . ARG A 1 14 ? 29.790 15.790 53.380 1.00 0.00 ? ? ? ? ? 1  14 ARG A NH1  1 
ATOM 118 N NH2  . ARG A 1 14 ? 30.890 17.660 54.090 1.00 0.00 ? ? ? ? ? ?  14 ARG A NH2  1 
ATOM 119 H H    . ARG A 1 14 ? 35.790 14.760 49.310 1.00 0.00 ? ? ? ? ? ?  14 ARG A H    1 
ATOM 120 H HE   . ARG A 1 14 ? 32.970 16.350 53.890 1.00 0.00 ? ? ? ? ? ?  14 ARG A HE   1 
ATOM 121 H HH11 . ARG A 1 14 ? 29.700 14.820 53.150 1.00 0.00 ? ? ? ? ? ?  14 ARG A HH11 1 
ATOM 122 H HH12 . ARG A 1 14 ? 28.990 16.360 53.580 1.00 0.00 ? ? ? ? ? ?  14 ARG A HH12 1 
ATOM 123 H HH21 . ARG A 1 14 ? 31.720 18.180 54.300 1.00 0.00 ? ? ? ? ? ?  14 ARG A HH21 1 
ATOM 124 H HH22 . ARG A 1 14 ? 30.000 18.050 54.340 1.00 0.00 ? ? ? ? ? ?  14 ARG A HH22 1 
ATOM 125 N N    . GLN A 1 15 ? 36.960 11.910 50.430 1.00 0.00 ? ? ? ? ? ?  15 GLN A N    1 
ATOM 126 C CA   . GLN A 1 15 ? 37.150 10.490 50.100 1.00 0.00 ? ? ? ? ? ?  15 GLN A CA   1 
ATOM 127 C C    . GLN A 1 15 ? 36.990 9.600  51.330 1.00 0.00 ? ? ? ? ? ?  15 GLN A C    1 
ATOM 128 O O    . GLN A 1 15 ? 37.370 9.990  52.430 1.00 0.00 ? ? ? ? ? ?  15 GLN A O    1 
ATOM 129 C CB   . GLN A 1 15 ? 38.470 10.330 49.340 1.00 0.00 ? ? ? ? ? ?  15 GLN A CB   1 
ATOM 130 C CG   . GLN A 1 15 ? 39.720 10.030 50.160 1.00 0.00 ? ? ? ? ? ?  15 GLN A CG   1 
ATOM 131 C CD   . GLN A 1 15 ? 40.970 9.940  49.270 1.00 0.00 ? ? ? ? ? ?  15 GLN A CD   1 
ATOM 132 O OE1  . GLN A 1 15 ? 41.740 10.870 49.050 1.00 0.00 ? ? ? ? ? ?  15 GLN A OE1  1 
ATOM 133 N NE2  . GLN A 1 15 ? 41.390 8.760  48.840 1.00 0.00 ? ? ? ? ? ?  15 GLN A NE2  1 
ATOM 134 H H    . GLN A 1 15 ? 37.830 12.390 50.340 1.00 0.00 ? ? ? ? ? ?  15 GLN A H    1 
ATOM 135 H HE21 . GLN A 1 15 ? 40.850 7.910  48.780 1.00 0.00 ? ? ? ? ? ?  15 GLN A HE21 1 
ATOM 136 H HE22 . GLN A 1 15 ? 42.300 8.650  48.440 1.00 0.00 ? ? ? ? ? ?  15 GLN A HE22 1 
ATOM 137 N N    . HIS A 1 16 ? 36.680 8.330  51.080 1.00 0.00 ? ? ? ? ? ?  16 HIS A N    1 
ATOM 138 C CA   . HIS A 1 16 ? 36.340 7.400  52.170 1.00 0.00 ? ? ? ? ? ?  16 HIS A CA   1 
ATOM 139 C C    . HIS A 1 16 ? 37.630 6.730  52.630 1.00 0.00 ? ? ? ? ? ?  16 HIS A C    1 
ATOM 140 O O    . HIS A 1 16 ? 37.780 5.510  52.620 1.00 0.00 ? ? ? ? ? ?  16 HIS A O    1 
ATOM 141 C CB   . HIS A 1 16 ? 35.310 6.370  51.700 1.00 0.00 ? ? ? ? ? ?  16 HIS A CB   1 
ATOM 142 C CG   . HIS A 1 16 ? 33.960 7.060  51.540 1.00 0.00 ? ? ? ? ? ?  16 HIS A CG   1 
ATOM 143 N ND1  . HIS A 1 16 ? 32.850 6.670  52.170 1.00 0.00 ? ? ? ? ? ?  16 HIS A ND1  1 
ATOM 144 C CD2  . HIS A 1 16 ? 33.630 7.940  50.590 1.00 0.00 ? ? ? ? ? ?  16 HIS A CD2  1 
ATOM 145 C CE1  . HIS A 1 16 ? 31.830 7.410  51.750 1.00 0.00 ? ? ? ? ? ?  16 HIS A CE1  1 
ATOM 146 N NE2  . HIS A 1 16 ? 32.330 8.160  50.780 1.00 0.00 ? ? ? ? ? ?  16 HIS A NE2  1 
ATOM 147 H H    . HIS A 1 16 ? 36.960 7.830  50.250 1.00 0.00 ? ? ? ? ? ?  16 HIS A H    1 
ATOM 148 H HD1  . HIS A 1 16 ? 32.720 5.840  52.720 1.00 0.00 ? ? ? ? ? ?  16 HIS A HD1  1 
ATOM 149 H HD2  . HIS A 1 16 ? 34.220 8.450  49.830 1.00 0.00 ? ? ? ? ? ?  16 HIS A HD2  1 
ATOM 150 H HE1  . HIS A 1 16 ? 30.840 7.520  52.210 1.00 0.00 ? ? ? ? ? ?  16 HIS A HE1  1 
ATOM 151 H HE2  . HIS A 1 16 ? 31.820 8.760  50.170 1.00 0.00 ? ? ? ? ? ?  16 HIS A HE2  1 
ATOM 152 N N    . ARG A 1 17 ? 38.430 7.580  53.270 1.00 0.00 ? ? ? ? ? ?  17 ARG A N    1 
ATOM 153 C CA   . ARG A 1 17 ? 39.720 7.170  53.850 1.00 0.00 ? ? ? ? ? ?  17 ARG A CA   1 
ATOM 154 C C    . ARG A 1 17 ? 39.710 5.930  54.750 1.00 0.00 ? ? ? ? ? ?  17 ARG A C    1 
ATOM 155 O O    . ARG A 1 17 ? 39.120 5.940  55.830 1.00 0.00 ? ? ? ? ? ?  17 ARG A O    1 
ATOM 156 C CB   . ARG A 1 17 ? 40.470 8.280  54.580 1.00 0.00 ? ? ? ? ? ?  17 ARG A CB   1 
ATOM 157 C CG   . ARG A 1 17 ? 40.900 9.430  53.660 1.00 0.00 ? ? ? ? ? ?  17 ARG A CG   1 
ATOM 158 C CD   . ARG A 1 17 ? 42.400 9.320  53.390 1.00 0.00 ? ? ? ? ? ?  17 ARG A CD   1 
ATOM 159 N NE   . ARG A 1 17 ? 42.890 10.600 52.850 1.00 0.00 ? ? ? ? ? ?  17 ARG A NE   1 
ATOM 160 C CZ   . ARG A 1 17 ? 44.100 10.790 52.300 1.00 0.00 ? ? ? ? ? ?  17 ARG A CZ   1 
ATOM 161 N NH1  . ARG A 1 17 ? 45.060 9.870  52.380 1.00 0.00 ? ? ? ? ? 1  17 ARG A NH1  1 
ATOM 162 N NH2  . ARG A 1 17 ? 44.330 11.960 51.700 1.00 0.00 ? ? ? ? ? ?  17 ARG A NH2  1 
ATOM 163 H H    . ARG A 1 17 ? 38.190 8.520  53.490 1.00 0.00 ? ? ? ? ? ?  17 ARG A H    1 
ATOM 164 H HE   . ARG A 1 17 ? 42.250 11.350 53.000 1.00 0.00 ? ? ? ? ? ?  17 ARG A HE   1 
ATOM 165 H HH11 . ARG A 1 17 ? 44.930 8.990  52.850 1.00 0.00 ? ? ? ? ? ?  17 ARG A HH11 1 
ATOM 166 H HH12 . ARG A 1 17 ? 45.910 9.870  51.860 1.00 0.00 ? ? ? ? ? ?  17 ARG A HH12 1 
ATOM 167 H HH21 . ARG A 1 17 ? 43.630 12.580 51.350 1.00 0.00 ? ? ? ? ? ?  17 ARG A HH21 1 
ATOM 168 H HH22 . ARG A 1 17 ? 45.250 12.350 51.700 1.00 0.00 ? ? ? ? ? ?  17 ARG A HH22 1 
ATOM 169 N N    . LYS A 1 18 ? 40.290 4.880  54.180 1.00 0.00 ? ? ? ? ? ?  18 LYS A N    1 
ATOM 170 C CA   . LYS A 1 18 ? 40.630 3.610  54.840 1.00 0.00 ? ? ? ? ? ?  18 LYS A CA   1 
ATOM 171 C C    . LYS A 1 18 ? 39.390 2.880  55.350 1.00 0.00 ? ? ? ? ? ?  18 LYS A C    1 
ATOM 172 O O    . LYS A 1 18 ? 39.220 2.360  56.450 1.00 0.00 ? ? ? ? ? ?  18 LYS A O    1 
ATOM 173 C CB   . LYS A 1 18 ? 41.690 3.770  55.930 1.00 0.00 ? ? ? ? ? ?  18 LYS A CB   1 
ATOM 174 C CG   . LYS A 1 18 ? 42.980 4.260  55.270 1.00 0.00 ? ? ? ? ? ?  18 LYS A CG   1 
ATOM 175 C CD   . LYS A 1 18 ? 44.110 4.550  56.270 1.00 0.00 ? ? ? ? ? ?  18 LYS A CD   1 
ATOM 176 C CE   . LYS A 1 18 ? 44.750 3.220  56.680 1.00 0.00 ? ? ? ? ? ?  18 LYS A CE   1 
ATOM 177 N NZ   . LYS A 1 18 ? 46.040 3.440  57.340 1.00 0.00 ? ? ? ? ? 1  18 LYS A NZ   1 
ATOM 178 H H    . LYS A 1 18 ? 40.570 4.910  53.220 1.00 0.00 ? ? ? ? ? ?  18 LYS A H    1 
ATOM 179 H HZ1  . LYS A 1 18 ? 46.210 2.620  57.880 1.00 0.00 ? ? ? ? ? ?  18 LYS A HZ1  1 
ATOM 180 H HZ2  . LYS A 1 18 ? 46.730 3.590  56.630 1.00 0.00 ? ? ? ? ? ?  18 LYS A HZ2  1 
ATOM 181 H HZ3  . LYS A 1 18 ? 46.040 4.210  57.980 1.00 0.00 ? ? ? ? ? ?  18 LYS A HZ3  1 
ATOM 182 N N    . LYS A 1 19 ? 38.610 2.460  54.350 1.00 0.00 ? ? ? ? ? ?  19 LYS A N    1 
ATOM 183 C CA   . LYS A 1 19 ? 37.250 1.950  54.550 1.00 0.00 ? ? ? ? ? ?  19 LYS A CA   1 
ATOM 184 C C    . LYS A 1 19 ? 36.400 2.680  55.600 1.00 0.00 ? ? ? ? ? ?  19 LYS A C    1 
ATOM 185 O O    . LYS A 1 19 ? 36.320 2.290  56.760 1.00 0.00 ? ? ? ? ? ?  19 LYS A O    1 
ATOM 186 C CB   . LYS A 1 19 ? 37.300 0.430  54.690 1.00 0.00 ? ? ? ? ? ?  19 LYS A CB   1 
ATOM 187 C CG   . LYS A 1 19 ? 37.350 -0.306 53.350 1.00 0.00 ? ? ? ? ? ?  19 LYS A CG   1 
ATOM 188 C CD   . LYS A 1 19 ? 37.810 -1.746 53.600 1.00 0.00 ? ? ? ? ? ?  19 LYS A CD   1 
ATOM 189 C CE   . LYS A 1 19 ? 37.440 -2.626 52.410 1.00 0.00 ? ? ? ? ? ?  19 LYS A CE   1 
ATOM 190 N NZ   . LYS A 1 19 ? 37.320 -4.016 52.870 1.00 0.00 ? ? ? ? ? 1  19 LYS A NZ   1 
ATOM 191 H H    . LYS A 1 19 ? 38.920 2.390  53.400 1.00 0.00 ? ? ? ? ? ?  19 LYS A H    1 
ATOM 192 H HZ1  . LYS A 1 19 ? 37.310 -4.686 52.120 1.00 0.00 ? ? ? ? ? ?  19 LYS A HZ1  1 
ATOM 193 H HZ2  . LYS A 1 19 ? 38.160 -4.156 53.390 1.00 0.00 ? ? ? ? ? ?  19 LYS A HZ2  1 
ATOM 194 H HZ3  . LYS A 1 19 ? 36.590 -4.126 53.540 1.00 0.00 ? ? ? ? ? ?  19 LYS A HZ3  1 
ATOM 195 N N    . GLN A 1 20 ? 35.670 3.670  55.090 1.00 0.00 ? ? ? ? ? ?  20 GLN A N    1 
ATOM 196 C CA   . GLN A 1 20 ? 34.580 4.450  55.700 1.00 0.00 ? ? ? ? ? ?  20 GLN A CA   1 
ATOM 197 C C    . GLN A 1 20 ? 33.420 4.220  54.740 1.00 0.00 ? ? ? ? ? ?  20 GLN A C    1 
ATOM 198 O O    . GLN A 1 20 ? 33.700 4.290  53.520 1.00 0.00 ? ? ? ? ? ?  20 GLN A O    1 
ATOM 199 C CB   . GLN A 1 20 ? 35.050 5.900  55.590 1.00 0.00 ? ? ? ? ? ?  20 GLN A CB   1 
ATOM 200 C CG   . GLN A 1 20 ? 34.240 6.910  56.410 1.00 0.00 ? ? ? ? ? ?  20 GLN A CG   1 
ATOM 201 C CD   . GLN A 1 20 ? 34.470 8.360  55.990 1.00 0.00 ? ? ? ? ? ?  20 GLN A CD   1 
ATOM 202 O OE1  . GLN A 1 20 ? 34.240 8.750  54.850 1.00 0.00 ? ? ? ? ? ?  20 GLN A OE1  1 
ATOM 203 N NE2  . GLN A 1 20 ? 35.320 9.000  56.780 1.00 0.00 ? ? ? ? ? ?  20 GLN A NE2  1 
ATOM 204 O OXT  . GLN A 1 20 ? 32.360 3.740  55.190 1.00 0.00 ? ? ? ? ? ?  20 GLN A OXT  1 
ATOM 205 H H    . GLN A 1 20 ? 35.900 3.960  54.160 1.00 0.00 ? ? ? ? ? ?  20 GLN A H    1 
ATOM 206 H HE21 . GLN A 1 20 ? 35.690 8.610  57.630 1.00 0.00 ? ? ? ? ? ?  20 GLN A HE21 1 
ATOM 207 H HE22 . GLN A 1 20 ? 35.610 9.940  56.610 1.00 0.00 ? ? ? ? ? ?  20 GLN A HE22 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  MET 1  1  1  MET MET A . n 
A 1 2  ALA 2  2  2  ALA ALA A . n 
A 1 3  ALA 3  3  3  ALA ALA A . n 
A 1 4  VAL 4  4  4  VAL VAL A . n 
A 1 5  ALA 5  5  5  ALA ALA A . n 
A 1 6  GLY 6  6  6  GLY GLY A . n 
A 1 7  LEU 7  7  7  LEU LEU A . n 
A 1 8  TYR 8  8  8  TYR TYR A . n 
A 1 9  GLY 9  9  9  GLY GLY A . n 
A 1 10 LEU 10 10 10 LEU LEU A . n 
A 1 11 GLY 11 11 11 GLY GLY A . n 
A 1 12 GLU 12 12 12 GLU GLU A . n 
A 1 13 ASP 13 13 13 ASP ASP A . n 
A 1 14 ARG 14 14 14 ARG ARG A . n 
A 1 15 GLN 15 15 15 GLN GLN A . n 
A 1 16 HIS 16 16 16 HIS HIS A . n 
A 1 17 ARG 17 17 17 ARG ARG A . n 
A 1 18 LYS 18 18 18 LYS LYS A . n 
A 1 19 LYS 19 19 19 LYS LYS A . n 
A 1 20 GLN 20 20 20 GLN GLN A . n 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
loop_
_pdbx_nmr_exptl_sample.component 
_pdbx_nmr_exptl_sample.concentration 
_pdbx_nmr_exptl_sample.concentration_range 
_pdbx_nmr_exptl_sample.concentration_units 
_pdbx_nmr_exptl_sample.isotopic_labeling 
_pdbx_nmr_exptl_sample.solution_id 
DOPC-1        7 ? mM ? 1 
Cardiolipin-2 3 ? mM ? 1 
# 
loop_
_pdbx_unobs_or_zero_occ_atoms.id 
_pdbx_unobs_or_zero_occ_atoms.polymer_flag 
_pdbx_unobs_or_zero_occ_atoms.occupancy_flag 
_pdbx_unobs_or_zero_occ_atoms.PDB_model_num 
_pdbx_unobs_or_zero_occ_atoms.auth_asym_id 
_pdbx_unobs_or_zero_occ_atoms.auth_comp_id 
_pdbx_unobs_or_zero_occ_atoms.auth_seq_id 
_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code 
_pdbx_unobs_or_zero_occ_atoms.auth_atom_id 
_pdbx_unobs_or_zero_occ_atoms.label_alt_id 
1   Y 1 1 A MET 1  ? HA   ? 
2   Y 1 1 A MET 1  ? HB2  ? 
3   Y 1 1 A MET 1  ? HB3  ? 
4   Y 1 1 A MET 1  ? HG2  ? 
5   Y 1 1 A MET 1  ? HG3  ? 
6   Y 1 1 A MET 1  ? HE1  ? 
7   Y 1 1 A MET 1  ? HE2  ? 
8   Y 1 1 A MET 1  ? HE3  ? 
9   Y 1 1 A ALA 2  ? HA   ? 
10  Y 1 1 A ALA 2  ? HB1  ? 
11  Y 1 1 A ALA 2  ? HB2  ? 
12  Y 1 1 A ALA 2  ? HB3  ? 
13  Y 1 1 A ALA 3  ? HA   ? 
14  Y 1 1 A ALA 3  ? HB1  ? 
15  Y 1 1 A ALA 3  ? HB2  ? 
16  Y 1 1 A ALA 3  ? HB3  ? 
17  Y 1 1 A VAL 4  ? HA   ? 
18  Y 1 1 A VAL 4  ? HB   ? 
19  Y 1 1 A VAL 4  ? HG11 ? 
20  Y 1 1 A VAL 4  ? HG12 ? 
21  Y 1 1 A VAL 4  ? HG13 ? 
22  Y 1 1 A VAL 4  ? HG21 ? 
23  Y 1 1 A VAL 4  ? HG22 ? 
24  Y 1 1 A VAL 4  ? HG23 ? 
25  Y 1 1 A ALA 5  ? HA   ? 
26  Y 1 1 A ALA 5  ? HB1  ? 
27  Y 1 1 A ALA 5  ? HB2  ? 
28  Y 1 1 A ALA 5  ? HB3  ? 
29  Y 1 1 A GLY 6  ? HA2  ? 
30  Y 1 1 A GLY 6  ? HA3  ? 
31  Y 1 1 A LEU 7  ? HA   ? 
32  Y 1 1 A LEU 7  ? HB2  ? 
33  Y 1 1 A LEU 7  ? HB3  ? 
34  Y 1 1 A LEU 7  ? HG   ? 
35  Y 1 1 A LEU 7  ? HD11 ? 
36  Y 1 1 A LEU 7  ? HD12 ? 
37  Y 1 1 A LEU 7  ? HD13 ? 
38  Y 1 1 A LEU 7  ? HD21 ? 
39  Y 1 1 A LEU 7  ? HD22 ? 
40  Y 1 1 A LEU 7  ? HD23 ? 
41  Y 1 1 A TYR 8  ? HA   ? 
42  Y 1 1 A TYR 8  ? HB2  ? 
43  Y 1 1 A TYR 8  ? HB3  ? 
44  Y 1 1 A GLY 9  ? HA2  ? 
45  Y 1 1 A GLY 9  ? HA3  ? 
46  Y 1 1 A LEU 10 ? HA   ? 
47  Y 1 1 A LEU 10 ? HB2  ? 
48  Y 1 1 A LEU 10 ? HB3  ? 
49  Y 1 1 A LEU 10 ? HG   ? 
50  Y 1 1 A LEU 10 ? HD11 ? 
51  Y 1 1 A LEU 10 ? HD12 ? 
52  Y 1 1 A LEU 10 ? HD13 ? 
53  Y 1 1 A LEU 10 ? HD21 ? 
54  Y 1 1 A LEU 10 ? HD22 ? 
55  Y 1 1 A LEU 10 ? HD23 ? 
56  Y 1 1 A GLY 11 ? HA2  ? 
57  Y 1 1 A GLY 11 ? HA3  ? 
58  Y 1 1 A GLU 12 ? HA   ? 
59  Y 1 1 A GLU 12 ? HB2  ? 
60  Y 1 1 A GLU 12 ? HB3  ? 
61  Y 1 1 A GLU 12 ? HG2  ? 
62  Y 1 1 A GLU 12 ? HG3  ? 
63  Y 1 1 A ASP 13 ? HA   ? 
64  Y 1 1 A ASP 13 ? HB2  ? 
65  Y 1 1 A ASP 13 ? HB3  ? 
66  Y 1 1 A ARG 14 ? HA   ? 
67  Y 1 1 A ARG 14 ? HB2  ? 
68  Y 1 1 A ARG 14 ? HB3  ? 
69  Y 1 1 A ARG 14 ? HG2  ? 
70  Y 1 1 A ARG 14 ? HG3  ? 
71  Y 1 1 A ARG 14 ? HD2  ? 
72  Y 1 1 A ARG 14 ? HD3  ? 
73  Y 1 1 A GLN 15 ? HA   ? 
74  Y 1 1 A GLN 15 ? HB2  ? 
75  Y 1 1 A GLN 15 ? HB3  ? 
76  Y 1 1 A GLN 15 ? HG2  ? 
77  Y 1 1 A GLN 15 ? HG3  ? 
78  Y 1 1 A HIS 16 ? HA   ? 
79  Y 1 1 A HIS 16 ? HB2  ? 
80  Y 1 1 A HIS 16 ? HB3  ? 
81  Y 1 1 A ARG 17 ? HA   ? 
82  Y 1 1 A ARG 17 ? HB2  ? 
83  Y 1 1 A ARG 17 ? HB3  ? 
84  Y 1 1 A ARG 17 ? HG2  ? 
85  Y 1 1 A ARG 17 ? HG3  ? 
86  Y 1 1 A ARG 17 ? HD2  ? 
87  Y 1 1 A ARG 17 ? HD3  ? 
88  Y 1 1 A LYS 18 ? HA   ? 
89  Y 1 1 A LYS 18 ? HB2  ? 
90  Y 1 1 A LYS 18 ? HB3  ? 
91  Y 1 1 A LYS 18 ? HG2  ? 
92  Y 1 1 A LYS 18 ? HG3  ? 
93  Y 1 1 A LYS 18 ? HD2  ? 
94  Y 1 1 A LYS 18 ? HD3  ? 
95  Y 1 1 A LYS 18 ? HE2  ? 
96  Y 1 1 A LYS 18 ? HE3  ? 
97  Y 1 1 A LYS 19 ? HA   ? 
98  Y 1 1 A LYS 19 ? HB2  ? 
99  Y 1 1 A LYS 19 ? HB3  ? 
100 Y 1 1 A LYS 19 ? HG2  ? 
101 Y 1 1 A LYS 19 ? HG3  ? 
102 Y 1 1 A LYS 19 ? HD2  ? 
103 Y 1 1 A LYS 19 ? HD3  ? 
104 Y 1 1 A LYS 19 ? HE2  ? 
105 Y 1 1 A LYS 19 ? HE3  ? 
106 Y 1 1 A GLN 20 ? HA   ? 
107 Y 1 1 A GLN 20 ? HB2  ? 
108 Y 1 1 A GLN 20 ? HB3  ? 
109 Y 1 1 A GLN 20 ? HG2  ? 
110 Y 1 1 A GLN 20 ? HG3  ? 
# 
_pdbx_version.entry_id        2LNY 
_pdbx_version.revision_date   2012-08-08 
_pdbx_version.major_version   4 
_pdbx_version.minor_version   0000 
_pdbx_version.revision_type   'Initial release' 
_pdbx_version.details         'Initial release' 
# 
loop_
_pdbx_validate_rmsd_angle.id 
_pdbx_validate_rmsd_angle.PDB_model_num 
_pdbx_validate_rmsd_angle.auth_atom_id_1 
_pdbx_validate_rmsd_angle.auth_asym_id_1 
_pdbx_validate_rmsd_angle.auth_comp_id_1 
_pdbx_validate_rmsd_angle.auth_seq_id_1 
_pdbx_validate_rmsd_angle.PDB_ins_code_1 
_pdbx_validate_rmsd_angle.label_alt_id_1 
_pdbx_validate_rmsd_angle.auth_atom_id_2 
_pdbx_validate_rmsd_angle.auth_asym_id_2 
_pdbx_validate_rmsd_angle.auth_comp_id_2 
_pdbx_validate_rmsd_angle.auth_seq_id_2 
_pdbx_validate_rmsd_angle.PDB_ins_code_2 
_pdbx_validate_rmsd_angle.label_alt_id_2 
_pdbx_validate_rmsd_angle.auth_atom_id_3 
_pdbx_validate_rmsd_angle.auth_asym_id_3 
_pdbx_validate_rmsd_angle.auth_comp_id_3 
_pdbx_validate_rmsd_angle.auth_seq_id_3 
_pdbx_validate_rmsd_angle.PDB_ins_code_3 
_pdbx_validate_rmsd_angle.label_alt_id_3 
_pdbx_validate_rmsd_angle.angle_deviation 
1 1 CB  A TYR 8  ? ? CG  A TYR 8  ? ? CD2 A TYR 8  ? ? -8.2 
2 1 CD1 A TYR 8  ? ? CG  A TYR 8  ? ? CD2 A TYR 8  ? ? 7.0  
3 1 CG  A TYR 8  ? ? CD1 A TYR 8  ? ? CE1 A TYR 8  ? ? -5.2 
4 1 CG  A TYR 8  ? ? CD2 A TYR 8  ? ? CE2 A TYR 8  ? ? -7.6 
5 1 CZ  A TYR 8  ? ? CE2 A TYR 8  ? ? CD2 A TYR 8  ? ? 6.1  
6 1 NE  A ARG 14 ? ? CZ  A ARG 14 ? ? NH1 A ARG 14 ? ? 5.8  
7 1 NE  A ARG 14 ? ? CZ  A ARG 14 ? ? NH2 A ARG 14 ? ? -3.7 
# 
loop_
_pdbx_validate_torsion.id 
_pdbx_validate_torsion.PDB_model_num 
_pdbx_validate_torsion.auth_comp_id 
_pdbx_validate_torsion.auth_asym_id 
_pdbx_validate_torsion.auth_seq_id 
_pdbx_validate_torsion.PDB_ins_code 
_pdbx_validate_torsion.phi 
_pdbx_validate_torsion.psi 
1 1 VAL A 4  ? -108.59 77.80  
2 1 GLU A 12 ? -166.28 119.93 
3 1 ARG A 14 ? -109.63 61.13  
4 1 ARG A 17 ? -50.27  108.40 
5 1 LYS A 18 ? 62.82   66.72  
6 1 LYS A 19 ? 39.32   91.62  
# 
