data_1XT7
# 
_entry.id   1XT7 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.279 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB   1XT7         
RCSB  RCSB030740   
WWPDB D_1000030740 
# 
loop_
_pdbx_database_related.db_name 
_pdbx_database_related.db_id 
_pdbx_database_related.content_type 
_pdbx_database_related.details 
PDB 1T5N unspecified 'SOLUTION STRUCTURE OF THE CALCIUM-DEPENDENT ANTIBIOTIC DAPTOMYCIN' 
PDB 1T5M unspecified 'SOLUTION STRUCTURE OF THE CALCIUM-DEPENDENT ANTIBIOTIC DAPTOMYCIN' 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.entry_id                        1XT7 
_pdbx_database_status.recvd_initial_deposition_date   2004-10-21 
_pdbx_database_status.deposit_site                    RCSB 
_pdbx_database_status.process_site                    PDBJ 
_pdbx_database_status.status_code_mr                  REL 
_pdbx_database_status.SG_entry                        . 
_pdbx_database_status.status_code_sf                  ? 
_pdbx_database_status.pdb_format_compatible           Y 
_pdbx_database_status.status_code_cs                  ? 
_pdbx_database_status.methods_development_category    ? 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
'Ball, L.-J.'     1 
'Goult, C.M.'     2 
'Donarski, J.A.'  3 
'Micklefield, J.' 4 
'Ramesh, V.'      5 
# 
_citation.id                        primary 
_citation.title                     'NMR Structure Determination and Calcium Binding Effects of Lipopeptide Antibiotic Daptomycin' 
_citation.journal_abbrev            Org.Biomol.Chem. 
_citation.journal_volume            2 
_citation.page_first                1872 
_citation.page_last                 ? 
_citation.year                      2004 
_citation.journal_id_ASTM           ? 
_citation.country                   UK 
_citation.journal_id_ISSN           1477-0520 
_citation.journal_id_CSD            ? 
_citation.book_publisher            ? 
_citation.pdbx_database_id_PubMed   15227539 
_citation.pdbx_database_id_DOI      10.1039/B402722A 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Ball, L.-J.'     1 
primary 'Goult, C.M.'     2 
primary 'Donarski, J.A.'  3 
primary 'Micklefield, J.' 4 
primary 'Ramesh, V.'      5 
# 
_cell.entry_id           1XT7 
_cell.length_a           1.000 
_cell.length_b           1.000 
_cell.length_c           1.000 
_cell.angle_alpha        90.00 
_cell.angle_beta         90.00 
_cell.angle_gamma        90.00 
_cell.Z_PDB              1 
_cell.pdbx_unique_axis   ? 
# 
_symmetry.entry_id                         1XT7 
_symmetry.space_group_name_H-M             'P 1' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                1 
# 
loop_
_entity.id 
_entity.type 
_entity.src_method 
_entity.pdbx_description 
_entity.formula_weight 
_entity.pdbx_number_of_molecules 
_entity.pdbx_ec 
_entity.pdbx_mutation 
_entity.pdbx_fragment 
_entity.details 
1 polymer     syn DAPTOMYCIN      1484.440 1 ? ? ? ? 
2 non-polymer syn 'DECANOIC ACID' 172.265  1 ? ? ? ? 
# 
_entity_name_com.entity_id   1 
_entity_name_com.name        'A21978C, CUBICIN' 
# 
_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       'W(DSG)DTG(ORN)D(DAL)DG(DSN)(LME)(KYN)' 
_entity_poly.pdbx_seq_one_letter_code_can   WNDTGADADGSEW 
_entity_poly.pdbx_strand_id                 A 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  TRP n 
1 2  DSG n 
1 3  ASP n 
1 4  THR n 
1 5  GLY n 
1 6  ORN n 
1 7  ASP n 
1 8  DAL n 
1 9  ASP n 
1 10 GLY n 
1 11 DSN n 
1 12 LME n 
1 13 KYN n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.pdbx_src_id            1 
_pdbx_entity_src_syn.pdbx_alt_source_flag   sample 
_pdbx_entity_src_syn.pdbx_beg_seq_num       ? 
_pdbx_entity_src_syn.pdbx_end_seq_num       ? 
_pdbx_entity_src_syn.organism_scientific    'STREPTOMYCES ROSEOSPORUS' 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       67294 
_pdbx_entity_src_syn.details                ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    NOR 
_struct_ref.db_code                    NOR00001 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   ? 
_struct_ref.pdbx_align_begin           ? 
_struct_ref.pdbx_db_accession          NOR00001 
_struct_ref.pdbx_db_isoform            ? 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              1XT7 
_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                 13 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             NOR00001 
_struct_ref_seq.db_align_beg                  2 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  14 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       2 
_struct_ref_seq.pdbx_auth_seq_align_end       14 
# 
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 
ASP 'L-peptide linking' y 'ASPARTIC ACID'                                     ?                               'C4 H7 N O4'    
133.103 
DAL 'D-peptide linking' . D-ALANINE                                           ?                               'C3 H7 N O2'    
89.093  
DKA non-polymer         . 'DECANOIC ACID'                                     ?                               'C10 H20 O2'    
172.265 
DSG 'D-peptide linking' . D-ASPARAGINE                                        ?                               'C4 H8 N2 O3'   
132.118 
DSN 'D-peptide linking' . D-SERINE                                            ?                               'C3 H7 N O3'    
105.093 
GLY 'peptide linking'   y GLYCINE                                             ?                               'C2 H5 N O2'    
75.067  
KYN 'L-peptide linking' n '(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid' L-KYNURENINE                    'C10 H12 N2 O3' 
208.214 
LME 'L-peptide linking' n '(2S,3R)-2-azanyl-3-methyl-pentanedioic acid'       '(3R)-3-methyl-L-glutamic acid' 'C6 H11 N O4'   
161.156 
ORN 'L-peptide linking' n L-ornithine                                         ?                               'C5 H12 N2 O2'  
132.161 
THR 'L-peptide linking' y THREONINE                                           ?                               'C4 H9 N O3'    
119.119 
TRP 'L-peptide linking' y TRYPTOPHAN                                          ?                               'C11 H12 N2 O2' 
204.225 
# 
_pdbx_nmr_exptl.experiment_id   1 
_pdbx_nmr_exptl.conditions_id   1 
_pdbx_nmr_exptl.type            '2D NOESY' 
_pdbx_nmr_exptl.solution_id     1 
# 
_pdbx_nmr_exptl_sample_conditions.conditions_id       1 
_pdbx_nmr_exptl_sample_conditions.temperature         298 
_pdbx_nmr_exptl_sample_conditions.pressure_units      ? 
_pdbx_nmr_exptl_sample_conditions.pressure            AMBIENT 
_pdbx_nmr_exptl_sample_conditions.pH                  5.05 
_pdbx_nmr_exptl_sample_conditions.ionic_strength      ? 
_pdbx_nmr_exptl_sample_conditions.temperature_units   K 
# 
loop_
_pdbx_nmr_sample_details.solution_id 
_pdbx_nmr_sample_details.contents 
1 '0.8MM DAPTOMYCIN' 
2 'PH 5.05'          
# 
_pdbx_nmr_spectrometer.spectrometer_id   1 
_pdbx_nmr_spectrometer.model             DRX 
_pdbx_nmr_spectrometer.manufacturer      Bruker 
_pdbx_nmr_spectrometer.field_strength    600 
# 
_pdbx_nmr_refine.entry_id           1XT7 
_pdbx_nmr_refine.method             'CONSTRAINED MOLECULAR DYNAMICS' 
_pdbx_nmr_refine.details            'A TOTAL OF 52 DISTANCE RESTRAINTS WERE USED FOR NMR STRUCTURE CALCULATION.' 
_pdbx_nmr_refine.software_ordinal   1 
# 
_pdbx_nmr_details.entry_id   1XT7 
_pdbx_nmr_details.text       'THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES.' 
# 
_pdbx_nmr_ensemble.entry_id                             1XT7 
_pdbx_nmr_ensemble.conformers_calculated_total_number   ? 
_pdbx_nmr_ensemble.conformers_submitted_total_number    1 
_pdbx_nmr_ensemble.conformer_selection_criteria         ? 
# 
loop_
_pdbx_nmr_software.classification 
_pdbx_nmr_software.name 
_pdbx_nmr_software.version 
_pdbx_nmr_software.authors 
_pdbx_nmr_software.ordinal 
refinement           'DYANA 1.5'   ? 'GUNTERT, P.' 1 
'structure solution' 'XWINNMR 3.5' ? ?             2 
'structure solution' 'NMRPIPE 1.0' ? ?             3 
'structure solution' 'SPARKY 3.0'  ? ?             4 
'structure solution' 'DYANA 1.5'   ? ?             5 
# 
_exptl.entry_id          1XT7 
_exptl.method            'SOLUTION NMR' 
_exptl.crystals_number   ? 
# 
_exptl_crystal.id                    1 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_Matthews      ? 
_exptl_crystal.density_percent_sol   ? 
_exptl_crystal.description           ? 
# 
_diffrn.id                     1 
_diffrn.ambient_temp           ? 
_diffrn.ambient_temp_details   ? 
_diffrn.crystal_id             1 
# 
_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   . 
_diffrn_radiation_wavelength.wt           1.0 
# 
_struct.entry_id                  1XT7 
_struct.title                     'Daptomycin NMR Structure' 
_struct.pdbx_descriptor           DAPTOMYCIN 
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        1XT7 
_struct_keywords.pdbx_keywords   ANTIBIOTIC 
_struct_keywords.text            'DAPTOMYCIN, CUBICIN, ANTIBIOTIC, LIPOPEPTIDE, CALCIUM-DEPENDENT' 
# 
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 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
covale1  covale ? ? B DKA .  C1  ? ? ? 1_555 A TRP 1  N ? ? A DKA 1  A TRP 2  1_555 ? ? ? ? ? ? ? 1.322 ? 
covale2  covale ? ? A TRP 1  C   ? ? ? 1_555 A DSG 2  N ? ? A TRP 2  A DSG 3  1_555 ? ? ? ? ? ? ? 1.324 ? 
covale3  covale ? ? A DSG 2  C   ? ? ? 1_555 A ASP 3  N ? ? A DSG 3  A ASP 4  1_555 ? ? ? ? ? ? ? 1.323 ? 
covale4  covale ? ? A THR 4  OG1 ? ? ? 1_555 A KYN 13 C ? ? A THR 5  A KYN 14 1_555 ? ? ? ? ? ? ? 1.362 ? 
covale5  covale ? ? A GLY 5  C   ? ? ? 1_555 A ORN 6  N ? ? A GLY 6  A ORN 7  1_555 ? ? ? ? ? ? ? 1.325 ? 
covale6  covale ? ? A ORN 6  C   ? ? ? 1_555 A ASP 7  N ? ? A ORN 7  A ASP 8  1_555 ? ? ? ? ? ? ? 1.325 ? 
covale7  covale ? ? A ASP 7  C   ? ? ? 1_555 A DAL 8  N ? ? A ASP 8  A DAL 9  1_555 ? ? ? ? ? ? ? 1.324 ? 
covale8  covale ? ? A DAL 8  C   ? ? ? 1_555 A ASP 9  N ? ? A DAL 9  A ASP 10 1_555 ? ? ? ? ? ? ? 1.324 ? 
covale9  covale ? ? A GLY 10 C   ? ? ? 1_555 A DSN 11 N ? ? A GLY 11 A DSN 12 1_555 ? ? ? ? ? ? ? 1.321 ? 
covale10 covale ? ? A DSN 11 C   ? ? ? 1_555 A LME 12 N ? ? A DSN 12 A LME 13 1_555 ? ? ? ? ? ? ? 1.325 ? 
covale11 covale ? ? A LME 12 C   ? ? ? 1_555 A KYN 13 N ? ? A LME 13 A KYN 14 1_555 ? ? ? ? ? ? ? 1.325 ? 
# 
_struct_conn_type.id          covale 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
_database_PDB_matrix.entry_id          1XT7 
_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                    1XT7 
_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 
C 
H 
N 
O 
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
ATOM   1   N N    . TRP A 1 1  ? 0.783   -10.123 4.285  1.00 0.00 ? 2  TRP A N    1 
ATOM   2   C CA   . TRP A 1 1  ? -0.651  -10.396 4.177  1.00 0.00 ? 2  TRP A CA   1 
ATOM   3   C C    . TRP A 1 1  ? -1.041  -10.632 2.729  1.00 0.00 ? 2  TRP A C    1 
ATOM   4   O O    . TRP A 1 1  ? -0.459  -9.975  1.821  1.00 0.00 ? 2  TRP A O    1 
ATOM   5   C CB   . TRP A 1 1  ? -1.504  -9.248  4.794  1.00 0.00 ? 2  TRP A CB   1 
ATOM   6   C CG   . TRP A 1 1  ? -1.155  -7.899  4.227  1.00 0.00 ? 2  TRP A CG   1 
ATOM   7   C CD1  . TRP A 1 1  ? -1.636  -7.331  3.033  1.00 0.00 ? 2  TRP A CD1  1 
ATOM   8   C CD2  . TRP A 1 1  ? -0.195  -6.993  4.698  1.00 0.00 ? 2  TRP A CD2  1 
ATOM   9   N NE1  . TRP A 1 1  ? -1.022  -6.182  2.809  1.00 0.00 ? 2  TRP A NE1  1 
ATOM   10  C CE2  . TRP A 1 1  ? -0.157  -5.943  3.772  1.00 0.00 ? 2  TRP A CE2  1 
ATOM   11  C CE3  . TRP A 1 1  ? 0.632   -7.008  5.829  1.00 0.00 ? 2  TRP A CE3  1 
ATOM   12  C CZ2  . TRP A 1 1  ? 0.731   -4.869  3.943  1.00 0.00 ? 2  TRP A CZ2  1 
ATOM   13  C CZ3  . TRP A 1 1  ? 1.522   -5.931  6.007  1.00 0.00 ? 2  TRP A CZ3  1 
ATOM   14  C CH2  . TRP A 1 1  ? 1.571   -4.875  5.073  1.00 0.00 ? 2  TRP A CH2  1 
ATOM   15  H H    . TRP A 1 1  ? 1.207   -9.592  3.552  1.00 0.00 ? 2  TRP A H    1 
ATOM   16  H HA   . TRP A 1 1  ? -0.872  -11.314 4.730  1.00 0.00 ? 2  TRP A HA   1 
ATOM   17  H HB2  . TRP A 1 1  ? -2.563  -9.449  4.614  1.00 0.00 ? 2  TRP A HB2  1 
ATOM   18  H HB3  . TRP A 1 1  ? -1.346  -9.232  5.874  1.00 0.00 ? 2  TRP A HB3  1 
ATOM   19  H HD1  . TRP A 1 1  ? -2.353  -7.762  2.404  1.00 0.00 ? 2  TRP A HD1  1 
ATOM   20  H HE1  . TRP A 1 1  ? -1.181  -5.597  2.022  1.00 0.00 ? 2  TRP A HE1  1 
ATOM   21  H HE3  . TRP A 1 1  ? 0.596   -7.797  6.524  1.00 0.00 ? 2  TRP A HE3  1 
ATOM   22  H HZ2  . TRP A 1 1  ? 0.769   -4.083  3.247  1.00 0.00 ? 2  TRP A HZ2  1 
ATOM   23  H HZ3  . TRP A 1 1  ? 2.158   -5.916  6.842  1.00 0.00 ? 2  TRP A HZ3  1 
ATOM   24  H HH2  . TRP A 1 1  ? 2.244   -4.082  5.223  1.00 0.00 ? 2  TRP A HH2  1 
HETATM 25  N N    . DSG A 1 2  ? -1.973  -11.523 2.429  1.00 0.00 ? 3  DSG A N    1 
HETATM 26  C CA   . DSG A 1 2  ? -2.426  -11.845 1.069  1.00 0.00 ? 3  DSG A CA   1 
HETATM 27  C C    . DSG A 1 2  ? -1.251  -12.129 0.162  1.00 0.00 ? 3  DSG A C    1 
HETATM 28  O O    . DSG A 1 2  ? -1.021  -11.407 -0.848 1.00 0.00 ? 3  DSG A O    1 
HETATM 29  C CB   . DSG A 1 2  ? -3.325  -10.675 0.508  1.00 0.00 ? 3  DSG A CB   1 
HETATM 30  C CG   . DSG A 1 2  ? -4.605  -10.529 1.296  1.00 0.00 ? 3  DSG A CG   1 
HETATM 31  O OD1  . DSG A 1 2  ? -4.596  -9.873  2.374  1.00 0.00 ? 3  DSG A OD1  1 
HETATM 32  N ND2  . DSG A 1 2  ? -5.742  -11.024 0.846  1.00 0.00 ? 3  DSG A ND2  1 
HETATM 33  H H    . DSG A 1 2  ? -2.434  -12.001 3.176  1.00 0.00 ? 3  DSG A H    1 
HETATM 34  H HA   . DSG A 1 2  ? -3.041  -12.721 1.111  1.00 0.00 ? 3  DSG A HA   1 
HETATM 35  H HB2  . DSG A 1 2  ? -2.784  -9.727  0.528  1.00 0.00 ? 3  DSG A HB2  1 
HETATM 36  H HB3  . DSG A 1 2  ? -3.576  -10.906 -0.528 1.00 0.00 ? 3  DSG A HB3  1 
HETATM 37  H HD21 . DSG A 1 2  ? -5.773  -11.520 -0.016 1.00 0.00 ? 3  DSG A HD21 1 
HETATM 38  H HD22 . DSG A 1 2  ? -6.584  -10.901 1.365  1.00 0.00 ? 3  DSG A HD22 1 
ATOM   39  N N    . ASP A 1 3  ? -0.501  -13.191 0.408  1.00 0.00 ? 4  ASP A N    1 
ATOM   40  C CA   . ASP A 1 3  ? 0.506   -13.680 -0.563 1.00 0.00 ? 4  ASP A CA   1 
ATOM   41  C C    . ASP A 1 3  ? -0.202  -14.316 -1.720 1.00 0.00 ? 4  ASP A C    1 
ATOM   42  O O    . ASP A 1 3  ? 0.147   -13.970 -2.883 1.00 0.00 ? 4  ASP A O    1 
ATOM   43  C CB   . ASP A 1 3  ? 1.479   -14.688 0.135  1.00 0.00 ? 4  ASP A CB   1 
ATOM   44  C CG   . ASP A 1 3  ? 2.318   -14.013 1.197  1.00 0.00 ? 4  ASP A CG   1 
ATOM   45  O OD1  . ASP A 1 3  ? 1.737   -13.587 2.353  1.00 0.00 ? 4  ASP A OD1  1 
ATOM   46  O OD2  . ASP A 1 3  ? 3.555   -13.863 1.044  1.00 0.00 ? 4  ASP A OD2  1 
ATOM   47  H H    . ASP A 1 3  ? -0.741  -13.768 1.188  1.00 0.00 ? 4  ASP A H    1 
ATOM   48  H HA   . ASP A 1 3  ? 1.097   -12.833 -0.898 1.00 0.00 ? 4  ASP A HA   1 
ATOM   49  H HB2  . ASP A 1 3  ? 0.917   -15.506 0.592  1.00 0.00 ? 4  ASP A HB2  1 
ATOM   50  H HB3  . ASP A 1 3  ? 2.136   -15.110 -0.629 1.00 0.00 ? 4  ASP A HB3  1 
ATOM   51  H HD2  . ASP A 1 3  ? 4.008   -14.084 0.264  1.00 0.00 ? 4  ASP A HD2  1 
ATOM   52  N N    . THR A 1 4  ? -1.285  -15.052 -1.528 1.00 0.00 ? 5  THR A N    1 
ATOM   53  C CA   . THR A 1 4  ? -2.234  -15.380 -2.594 1.00 0.00 ? 5  THR A CA   1 
ATOM   54  C C    . THR A 1 4  ? -2.983  -14.136 -3.038 1.00 0.00 ? 5  THR A C    1 
ATOM   55  O O    . THR A 1 4  ? -3.203  -13.243 -2.177 1.00 0.00 ? 5  THR A O    1 
ATOM   56  C CB   . THR A 1 4  ? -3.279  -16.439 -2.115 1.00 0.00 ? 5  THR A CB   1 
ATOM   57  O OG1  . THR A 1 4  ? -3.796  -16.102 -0.857 1.00 0.00 ? 5  THR A OG1  1 
ATOM   58  C CG2  . THR A 1 4  ? -2.631  -17.843 -1.997 1.00 0.00 ? 5  THR A CG2  1 
ATOM   59  H H    . THR A 1 4  ? -1.549  -15.257 -0.587 1.00 0.00 ? 5  THR A H    1 
ATOM   60  H HA   . THR A 1 4  ? -1.684  -15.785 -3.448 1.00 0.00 ? 5  THR A HA   1 
ATOM   61  H HB   . THR A 1 4  ? -4.077  -16.509 -2.853 1.00 0.00 ? 5  THR A HB   1 
ATOM   62  H HG21 . THR A 1 4  ? -3.378  -18.564 -1.663 1.00 0.00 ? 5  THR A HG21 1 
ATOM   63  H HG22 . THR A 1 4  ? -2.248  -18.158 -2.971 1.00 0.00 ? 5  THR A HG22 1 
ATOM   64  H HG23 . THR A 1 4  ? -1.811  -17.824 -1.279 1.00 0.00 ? 5  THR A HG23 1 
ATOM   65  N N    . GLY A 1 5  ? -3.485  -14.069 -4.262 1.00 0.00 ? 6  GLY A N    1 
ATOM   66  C CA   . GLY A 1 5  ? -4.548  -13.159 -4.680 1.00 0.00 ? 6  GLY A CA   1 
ATOM   67  C C    . GLY A 1 5  ? -4.292  -11.682 -4.471 1.00 0.00 ? 6  GLY A C    1 
ATOM   68  O O    . GLY A 1 5  ? -3.982  -10.996 -5.484 1.00 0.00 ? 6  GLY A O    1 
ATOM   69  H H    . GLY A 1 5  ? -3.290  -14.830 -4.880 1.00 0.00 ? 6  GLY A H    1 
ATOM   70  H HA2  . GLY A 1 5  ? -4.719  -13.320 -5.748 1.00 0.00 ? 6  GLY A HA2  1 
ATOM   71  H HA3  . GLY A 1 5  ? -5.469  -13.435 -4.163 1.00 0.00 ? 6  GLY A HA3  1 
HETATM 72  N N    . ORN A 1 6  ? -4.619  -11.112 -3.321 1.00 0.00 ? 7  ORN A N    1 
HETATM 73  C CA   . ORN A 1 6  ? -4.808  -9.678  -3.090 1.00 0.00 ? 7  ORN A CA   1 
HETATM 74  C CB   . ORN A 1 6  ? -3.651  -8.760  -3.586 1.00 0.00 ? 7  ORN A CB   1 
HETATM 75  C CG   . ORN A 1 6  ? -2.273  -9.180  -3.005 1.00 0.00 ? 7  ORN A CG   1 
HETATM 76  C CD   . ORN A 1 6  ? -1.120  -8.238  -3.444 1.00 0.00 ? 7  ORN A CD   1 
HETATM 77  N NE   . ORN A 1 6  ? -1.187  -6.904  -2.808 1.00 0.00 ? 7  ORN A NE   1 
HETATM 78  C C    . ORN A 1 6  ? -6.171  -9.268  -3.623 1.00 0.00 ? 7  ORN A C    1 
HETATM 79  O O    . ORN A 1 6  ? -6.301  -8.182  -4.253 1.00 0.00 ? 7  ORN A O    1 
HETATM 80  H H    . ORN A 1 6  ? -4.960  -11.712 -2.598 1.00 0.00 ? 7  ORN A H    1 
HETATM 81  H HA   . ORN A 1 6  ? -4.860  -9.539  -2.004 1.00 0.00 ? 7  ORN A HA   1 
HETATM 82  H HB2  . ORN A 1 6  ? -3.604  -8.763  -4.675 1.00 0.00 ? 7  ORN A HB2  1 
HETATM 83  H HB3  . ORN A 1 6  ? -3.869  -7.740  -3.260 1.00 0.00 ? 7  ORN A HB3  1 
HETATM 84  H HG2  . ORN A 1 6  ? -2.035  -10.190 -3.348 1.00 0.00 ? 7  ORN A HG2  1 
HETATM 85  H HG3  . ORN A 1 6  ? -2.323  -9.188  -1.916 1.00 0.00 ? 7  ORN A HG3  1 
HETATM 86  H HD2  . ORN A 1 6  ? -1.135  -8.125  -4.531 1.00 0.00 ? 7  ORN A HD2  1 
HETATM 87  H HD3  . ORN A 1 6  ? -0.172  -8.706  -3.164 1.00 0.00 ? 7  ORN A HD3  1 
HETATM 88  H HE1  . ORN A 1 6  ? -1.193  -6.996  -1.792 1.00 0.00 ? 7  ORN A HE1  1 
HETATM 89  H HE2  . ORN A 1 6  ? -2.024  -6.405  -3.104 1.00 0.00 ? 7  ORN A HE2  1 
HETATM 90  H HE3  . ORN A 1 6  ? -0.370  -6.357  -3.080 1.00 0.00 ? 7  ORN A HE3  1 
ATOM   91  N N    . ASP A 1 7  ? -7.223  -10.030 -3.363 1.00 0.00 ? 8  ASP A N    1 
ATOM   92  C CA   . ASP A 1 7  ? -8.589  -9.715  -3.782 1.00 0.00 ? 8  ASP A CA   1 
ATOM   93  C C    . ASP A 1 7  ? -9.562  -10.613 -3.037 1.00 0.00 ? 8  ASP A C    1 
ATOM   94  O O    . ASP A 1 7  ? -9.304  -11.847 -2.963 1.00 0.00 ? 8  ASP A O    1 
ATOM   95  C CB   . ASP A 1 7  ? -8.773  -9.893  -5.316 1.00 0.00 ? 8  ASP A CB   1 
ATOM   96  C CG   . ASP A 1 7  ? -10.053 -9.244  -5.789 1.00 0.00 ? 8  ASP A CG   1 
ATOM   97  O OD1  . ASP A 1 7  ? -10.199 -7.845  -5.680 1.00 0.00 ? 8  ASP A OD1  1 
ATOM   98  O OD2  . ASP A 1 7  ? -10.998 -9.908  -6.298 1.00 0.00 ? 8  ASP A OD2  1 
ATOM   99  H H    . ASP A 1 7  ? -7.077  -10.869 -2.844 1.00 0.00 ? 8  ASP A H    1 
ATOM   100 H HA   . ASP A 1 7  ? -8.789  -8.673  -3.514 1.00 0.00 ? 8  ASP A HA   1 
ATOM   101 H HB2  . ASP A 1 7  ? -7.944  -9.423  -5.848 1.00 0.00 ? 8  ASP A HB2  1 
ATOM   102 H HB3  . ASP A 1 7  ? -8.774  -10.956 -5.564 1.00 0.00 ? 8  ASP A HB3  1 
ATOM   103 H HD2  . ASP A 1 7  ? -10.947 -10.838 -6.403 1.00 0.00 ? 8  ASP A HD2  1 
HETATM 104 N N    . DAL A 1 8  ? -10.650 -10.113 -2.471 1.00 0.00 ? 9  DAL A N    1 
HETATM 105 C CA   . DAL A 1 8  ? -11.589 -10.889 -1.657 1.00 0.00 ? 9  DAL A CA   1 
HETATM 106 C CB   . DAL A 1 8  ? -10.971 -11.143 -0.255 1.00 0.00 ? 9  DAL A CB   1 
HETATM 107 C C    . DAL A 1 8  ? -12.037 -12.173 -2.335 1.00 0.00 ? 9  DAL A C    1 
HETATM 108 O O    . DAL A 1 8  ? -12.110 -13.233 -1.653 1.00 0.00 ? 9  DAL A O    1 
HETATM 109 H H    . DAL A 1 8  ? -10.806 -9.128  -2.531 1.00 0.00 ? 9  DAL A H    1 
HETATM 110 H HA   . DAL A 1 8  ? -12.486 -10.275 -1.514 1.00 0.00 ? 9  DAL A HA   1 
HETATM 111 H HB1  . DAL A 1 8  ? -10.105 -11.802 -0.335 1.00 0.00 ? 9  DAL A HB1  1 
HETATM 112 H HB2  . DAL A 1 8  ? -11.711 -11.604 0.401  1.00 0.00 ? 9  DAL A HB2  1 
HETATM 113 H HB3  . DAL A 1 8  ? -10.655 -10.196 0.185  1.00 0.00 ? 9  DAL A HB3  1 
ATOM   114 N N    . ASP A 1 9  ? -12.326 -12.188 -3.627 1.00 0.00 ? 10 ASP A N    1 
ATOM   115 C CA   . ASP A 1 9  ? -12.699 -13.403 -4.348 1.00 0.00 ? 10 ASP A CA   1 
ATOM   116 C C    . ASP A 1 9  ? -11.936 -13.458 -5.662 1.00 0.00 ? 10 ASP A C    1 
ATOM   117 O O    . ASP A 1 9  ? -12.540 -13.241 -6.750 1.00 0.00 ? 10 ASP A O    1 
ATOM   118 C CB   . ASP A 1 9  ? -14.243 -13.458 -4.519 1.00 0.00 ? 10 ASP A CB   1 
ATOM   119 C CG   . ASP A 1 9  ? -14.689 -14.779 -5.096 1.00 0.00 ? 10 ASP A CG   1 
ATOM   120 O OD1  . ASP A 1 9  ? -14.484 -15.928 -4.395 1.00 0.00 ? 10 ASP A OD1  1 
ATOM   121 O OD2  . ASP A 1 9  ? -15.254 -14.815 -6.223 1.00 0.00 ? 10 ASP A OD2  1 
ATOM   122 H H    . ASP A 1 9  ? -12.323 -11.326 -4.131 1.00 0.00 ? 10 ASP A H    1 
ATOM   123 H HA   . ASP A 1 9  ? -12.403 -14.277 -3.765 1.00 0.00 ? 10 ASP A HA   1 
ATOM   124 H HB2  . ASP A 1 9  ? -14.714 -13.338 -3.540 1.00 0.00 ? 10 ASP A HB2  1 
ATOM   125 H HB3  . ASP A 1 9  ? -14.574 -12.640 -5.161 1.00 0.00 ? 10 ASP A HB3  1 
ATOM   126 H HD2  . ASP A 1 9  ? -15.539 -15.630 -6.597 1.00 0.00 ? 10 ASP A HD2  1 
ATOM   127 N N    . GLY A 1 10 ? -10.640 -13.728 -5.661 1.00 0.00 ? 11 GLY A N    1 
ATOM   128 C CA   . GLY A 1 10 ? -9.842  -13.773 -6.880 1.00 0.00 ? 11 GLY A CA   1 
ATOM   129 C C    . GLY A 1 10 ? -8.475  -14.366 -6.622 1.00 0.00 ? 11 GLY A C    1 
ATOM   130 O O    . GLY A 1 10 ? -7.622  -13.660 -6.016 1.00 0.00 ? 11 GLY A O    1 
ATOM   131 H H    . GLY A 1 10 ? -10.174 -13.826 -4.786 1.00 0.00 ? 11 GLY A H    1 
ATOM   132 H HA2  . GLY A 1 10 ? -10.361 -14.368 -7.635 1.00 0.00 ? 11 GLY A HA2  1 
ATOM   133 H HA3  . GLY A 1 10 ? -9.716  -12.760 -7.268 1.00 0.00 ? 11 GLY A HA3  1 
HETATM 134 N N    . DSN A 1 11 ? -8.167  -15.567 -7.078 1.00 0.00 ? 12 DSN A N    1 
HETATM 135 C CA   . DSN A 1 11 ? -6.848  -16.184 -6.911 1.00 0.00 ? 12 DSN A CA   1 
HETATM 136 C C    . DSN A 1 11 ? -6.653  -16.770 -5.526 1.00 0.00 ? 12 DSN A C    1 
HETATM 137 O O    . DSN A 1 11 ? -5.477  -16.787 -5.067 1.00 0.00 ? 12 DSN A O    1 
HETATM 138 C CB   . DSN A 1 11 ? -6.643  -17.296 -7.979 1.00 0.00 ? 12 DSN A CB   1 
HETATM 139 O OG   . DSN A 1 11 ? -5.533  -17.867 -7.908 1.00 0.00 ? 12 DSN A OG   1 
HETATM 140 H H    . DSN A 1 11 ? -8.885  -16.106 -7.519 1.00 0.00 ? 12 DSN A H    1 
HETATM 141 H HA   . DSN A 1 11 ? -6.085  -15.417 -7.077 1.00 0.00 ? 12 DSN A HA   1 
HETATM 142 H HB2  . DSN A 1 11 ? -7.372  -18.094 -7.819 1.00 0.00 ? 12 DSN A HB2  1 
HETATM 143 H HB3  . DSN A 1 11 ? -6.798  -16.879 -8.977 1.00 0.00 ? 12 DSN A HB3  1 
HETATM 144 H HG   . DSN A 1 11 ? -4.702  -17.149 -8.016 1.00 0.00 ? 12 DSN A HG   1 
HETATM 145 N N    . LME A 1 12 ? -7.673  -17.247 -4.828 1.00 0.00 ? 13 LME A N    1 
HETATM 146 C CA   . LME A 1 12 ? -7.596  -17.916 -3.525 1.00 0.00 ? 13 LME A CA   1 
HETATM 147 C CB   . LME A 1 12 ? -7.247  -19.438 -3.656 1.00 0.00 ? 13 LME A CB   1 
HETATM 148 C C1   . LME A 1 12 ? -5.791  -19.677 -4.123 1.00 0.00 ? 13 LME A C1   1 
HETATM 149 C CG   . LME A 1 12 ? -8.243  -20.189 -4.593 1.00 0.00 ? 13 LME A CG   1 
HETATM 150 C CD   . LME A 1 12 ? -9.677  -20.046 -4.143 1.00 0.00 ? 13 LME A CD   1 
HETATM 151 O OE1  . LME A 1 12 ? -10.064 -20.543 -2.936 1.00 0.00 ? 13 LME A OE1  1 
HETATM 152 O OE2  . LME A 1 12 ? -10.510 -19.449 -4.880 1.00 0.00 ? 13 LME A OE2  1 
HETATM 153 C C    . LME A 1 12 ? -6.794  -17.195 -2.449 1.00 0.00 ? 13 LME A C    1 
HETATM 154 O O    . LME A 1 12 ? -6.528  -17.838 -1.395 1.00 0.00 ? 13 LME A O    1 
HETATM 155 H H    . LME A 1 12 ? -8.573  -17.234 -5.260 1.00 0.00 ? 13 LME A H    1 
HETATM 156 H HA   . LME A 1 12 ? -8.618  -17.889 -3.131 1.00 0.00 ? 13 LME A HA   1 
HETATM 157 H HB   . LME A 1 12 ? -7.342  -19.887 -2.661 1.00 0.00 ? 13 LME A HB   1 
HETATM 158 H H11  . LME A 1 12 ? -5.669  -19.399 -5.174 1.00 0.00 ? 13 LME A H11  1 
HETATM 159 H H12  . LME A 1 12 ? -5.085  -19.146 -3.514 1.00 0.00 ? 13 LME A H12  1 
HETATM 160 H H13  . LME A 1 12 ? -5.565  -20.764 -4.049 1.00 0.00 ? 13 LME A H13  1 
HETATM 161 H HG2  . LME A 1 12 ? -7.996  -21.254 -4.601 1.00 0.00 ? 13 LME A HG2  1 
HETATM 162 H HG3  . LME A 1 12 ? -8.146  -19.811 -5.613 1.00 0.00 ? 13 LME A HG3  1 
HETATM 163 H HE2  . LME A 1 12 ? -11.406 -19.343 -4.614 1.00 0.00 ? 13 LME A HE2  1 
HETATM 164 C C    . KYN A 1 13 ? -5.055  -15.732 -0.494 1.00 0.00 ? 14 KYN A C    1 
HETATM 165 N N    . KYN A 1 13 ? -6.551  -15.894 -2.516 1.00 0.00 ? 14 KYN A N    1 
HETATM 166 C C1   . KYN A 1 13 ? -8.211  -15.191 0.053  1.00 0.00 ? 14 KYN A C1   1 
HETATM 167 N N1   . KYN A 1 13 ? -10.825 -16.153 -0.382 1.00 0.00 ? 14 KYN A N1   1 
HETATM 168 O O2   . KYN A 1 13 ? -7.950  -16.352 0.369  1.00 0.00 ? 14 KYN A O2   1 
HETATM 169 C CA   . KYN A 1 13 ? -6.046  -15.056 -1.427 1.00 0.00 ? 14 KYN A CA   1 
HETATM 170 C CB   . KYN A 1 13 ? -7.215  -14.327 -0.690 1.00 0.00 ? 14 KYN A CB   1 
HETATM 171 C CG   . KYN A 1 13 ? -10.696 -15.135 0.370  1.00 0.00 ? 14 KYN A CG   1 
HETATM 172 C CZ   . KYN A 1 13 ? -10.447 -12.876 2.024  1.00 0.00 ? 14 KYN A CZ   1 
HETATM 173 C CD1  . KYN A 1 13 ? -11.824 -14.542 0.953  1.00 0.00 ? 14 KYN A CD1  1 
HETATM 174 C CD2  . KYN A 1 13 ? -9.429  -14.584 0.623  1.00 0.00 ? 14 KYN A CD2  1 
HETATM 175 C CE1  . KYN A 1 13 ? -11.706 -13.419 1.772  1.00 0.00 ? 14 KYN A CE1  1 
HETATM 176 C CE2  . KYN A 1 13 ? -9.317  -13.461 1.452  1.00 0.00 ? 14 KYN A CE2  1 
HETATM 177 O O    . KYN A 1 13 ? -5.242  -15.681 0.723  1.00 0.00 ? 14 KYN A O    1 
HETATM 178 H H    . KYN A 1 13 ? -6.867  -15.400 -3.322 1.00 0.00 ? 14 KYN A H    1 
HETATM 179 H HN1  . KYN A 1 13 ? -11.716 -16.558 -0.569 1.00 0.00 ? 14 KYN A HN1  1 
HETATM 180 H HN1A . KYN A 1 13 ? -9.971  -16.579 -0.818 1.00 0.00 ? 14 KYN A HN1A 1 
HETATM 181 H HA   . KYN A 1 13 ? -5.492  -14.241 -1.899 1.00 0.00 ? 14 KYN A HA   1 
HETATM 182 H HB   . KYN A 1 13 ? -7.773  -13.755 -1.437 1.00 0.00 ? 14 KYN A HB   1 
HETATM 183 H HBA  . KYN A 1 13 ? -6.781  -13.613 0.014  1.00 0.00 ? 14 KYN A HBA  1 
HETATM 184 H HZ   . KYN A 1 13 ? -10.344 -11.995 2.681  1.00 0.00 ? 14 KYN A HZ   1 
HETATM 185 H HD1  . KYN A 1 13 ? -12.833 -14.951 0.771  1.00 0.00 ? 14 KYN A HD1  1 
HETATM 186 H HE1  . KYN A 1 13 ? -12.604 -12.962 2.223  1.00 0.00 ? 14 KYN A HE1  1 
HETATM 187 H HE2  . KYN A 1 13 ? -8.331  -13.027 1.688  1.00 0.00 ? 14 KYN A HE2  1 
HETATM 188 C C1   . DKA B 2 .  ? 1.495   -10.401 5.364  1.00 0.00 ? 1  DKA A C1   1 
HETATM 189 O O1   . DKA B 2 .  ? 0.952   -10.983 6.344  1.00 0.00 ? 1  DKA A O1   1 
HETATM 190 C C2   . DKA B 2 .  ? 2.957   -10.031 5.519  1.00 0.00 ? 1  DKA A C2   1 
HETATM 191 C C3   . DKA B 2 .  ? 3.519   -9.081  4.427  1.00 0.00 ? 1  DKA A C3   1 
HETATM 192 C C4   . DKA B 2 .  ? 4.962   -8.592  4.728  1.00 0.00 ? 1  DKA A C4   1 
HETATM 193 C C5   . DKA B 2 .  ? 6.021   -9.721  4.607  1.00 0.00 ? 1  DKA A C5   1 
HETATM 194 C C6   . DKA B 2 .  ? 7.457   -9.167  4.813  1.00 0.00 ? 1  DKA A C6   1 
HETATM 195 C C7   . DKA B 2 .  ? 8.517   -10.249 4.681  1.00 0.00 ? 1  DKA A C7   1 
HETATM 196 C C8   . DKA B 2 .  ? 9.976   -9.770  4.775  1.00 0.00 ? 1  DKA A C8   1 
HETATM 197 C C9   . DKA B 2 .  ? 10.351  -9.272  6.197  1.00 0.00 ? 1  DKA A C9   1 
HETATM 198 C C10  . DKA B 2 .  ? 11.838  -8.848  6.271  1.00 0.00 ? 1  DKA A C10  1 
HETATM 199 H H21  . DKA B 2 .  ? 3.538   -10.956 5.526  1.00 0.00 ? 1  DKA A H21  1 
HETATM 200 H H22  . DKA B 2 .  ? 3.069   -9.546  6.493  1.00 0.00 ? 1  DKA A H22  1 
HETATM 201 H H31  . DKA B 2 .  ? 2.880   -8.197  4.364  1.00 0.00 ? 1  DKA A H31  1 
HETATM 202 H H32  . DKA B 2 .  ? 3.508   -9.587  3.459  1.00 0.00 ? 1  DKA A H32  1 
HETATM 203 H H41  . DKA B 2 .  ? 4.997   -8.163  5.732  1.00 0.00 ? 1  DKA A H41  1 
HETATM 204 H H42  . DKA B 2 .  ? 5.208   -7.807  4.010  1.00 0.00 ? 1  DKA A H42  1 
HETATM 205 H H51  . DKA B 2 .  ? 5.826   -10.487 5.361  1.00 0.00 ? 1  DKA A H51  1 
HETATM 206 H H52  . DKA B 2 .  ? 5.471   -9.911  3.533  1.00 0.00 ? 1  DKA A H52  1 
HETATM 207 H H61  . DKA B 2 .  ? 7.522   -8.719  5.806  1.00 0.00 ? 1  DKA A H61  1 
HETATM 208 H H62  . DKA B 2 .  ? 7.656   -8.398  4.063  1.00 0.00 ? 1  DKA A H62  1 
HETATM 209 H H71  . DKA B 2 .  ? 8.352   -11.044 5.459  1.00 0.00 ? 1  DKA A H71  1 
HETATM 210 H H72  . DKA B 2 .  ? 8.393   -10.777 3.708  1.00 0.00 ? 1  DKA A H72  1 
HETATM 211 H H81  . DKA B 2 .  ? 10.646  -10.589 4.503  1.00 0.00 ? 1  DKA A H81  1 
HETATM 212 H H82  . DKA B 2 .  ? 10.116  -8.960  4.056  1.00 0.00 ? 1  DKA A H82  1 
HETATM 213 H H91  . DKA B 2 .  ? 10.177  -10.072 6.920  1.00 0.00 ? 1  DKA A H91  1 
HETATM 214 H H92  . DKA B 2 .  ? 9.731   -8.414  6.464  1.00 0.00 ? 1  DKA A H92  1 
HETATM 215 H H101 . DKA B 2 .  ? 12.482  -9.696  6.032  1.00 0.00 ? 1  DKA A H101 1 
HETATM 216 H H102 . DKA B 2 .  ? 12.068  -8.503  7.281  1.00 0.00 ? 1  DKA A H102 1 
HETATM 217 H H103 . DKA B 2 .  ? 12.032  -8.038  5.567  1.00 0.00 ? 1  DKA A H103 1 
# 
_database_PDB_caveat.id     1 
_database_PDB_caveat.text   'DSG A    3  C-ALPHA WRONG HAND' 
# 
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  TRP 1  2  2  TRP TRP A . n 
A 1 2  DSG 2  3  3  DSG DSG A . n 
A 1 3  ASP 3  4  4  ASP ASP A . n 
A 1 4  THR 4  5  5  THR THR A . n 
A 1 5  GLY 5  6  6  GLY GLY A . n 
A 1 6  ORN 6  7  7  ORN ORN A . n 
A 1 7  ASP 7  8  8  ASP ASP A . n 
A 1 8  DAL 8  9  9  DAL DAL A . n 
A 1 9  ASP 9  10 10 ASP ASP A . n 
A 1 10 GLY 10 11 11 GLY GLY A . n 
A 1 11 DSN 11 12 12 DSN DSN A . n 
A 1 12 LME 12 13 13 LME LME A . n 
A 1 13 KYN 13 14 14 KYN KYN A . n 
# 
_pdbx_nonpoly_scheme.asym_id         B 
_pdbx_nonpoly_scheme.entity_id       2 
_pdbx_nonpoly_scheme.mon_id          DKA 
_pdbx_nonpoly_scheme.ndb_seq_num     1 
_pdbx_nonpoly_scheme.pdb_seq_num     1 
_pdbx_nonpoly_scheme.auth_seq_num    1 
_pdbx_nonpoly_scheme.pdb_mon_id      DKA 
_pdbx_nonpoly_scheme.auth_mon_id     DKA 
_pdbx_nonpoly_scheme.pdb_strand_id   A 
_pdbx_nonpoly_scheme.pdb_ins_code    . 
# 
_pdbx_molecule_features.prd_id    PRD_000217 
_pdbx_molecule_features.name      Daptomycin 
_pdbx_molecule_features.type      'Cyclic lipopeptide' 
_pdbx_molecule_features.class     Antibiotic 
_pdbx_molecule_features.details   
;DAPTOMYCIN IS AN ACIDIC CYCLIC LIPOPEPTIDE.
 THE SCAFFOLD IS MADE OF TWO PARTS:
 (1) THREE RESIDUES N-TERM EXOCYCLIC PART
 (2) A DECAPEPTIDE LACTONE RING DERIVED FROM
     CYCLISATION OF THR3 SIDE CHAIN ONTO THE C-TER
     CARBOXYL GROUP
 THE N-DECANOYL FATTY ACID IS LINKED TO THE
 MAIN BODY OF THE MOLECULE VIA N-TERM ACYLATION.
;
# 
loop_
_pdbx_molecule.instance_id 
_pdbx_molecule.prd_id 
_pdbx_molecule.asym_id 
1 PRD_000217 A 
1 PRD_000217 B 
# 
_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 
# 
_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_audit_revision_history.ordinal 
_pdbx_audit_revision_history.data_content_type 
_pdbx_audit_revision_history.major_revision 
_pdbx_audit_revision_history.minor_revision 
_pdbx_audit_revision_history.revision_date 
1 'Structure model' 1 0 2004-11-16 
2 'Structure model' 1 1 2011-06-14 
3 'Structure model' 1 2 2011-07-13 
4 'Structure model' 1 3 2011-07-27 
5 'Structure model' 1 4 2012-12-12 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
# 
loop_
_pdbx_audit_revision_group.ordinal 
_pdbx_audit_revision_group.revision_ordinal 
_pdbx_audit_revision_group.data_content_type 
_pdbx_audit_revision_group.group 
1 2 'Structure model' 'Version format compliance' 
2 3 'Structure model' 'Version format compliance' 
3 4 'Structure model' 'Atomic model'              
4 4 'Structure model' 'Database references'       
5 4 'Structure model' 'Derived calculations'      
6 4 'Structure model' 'Non-polymer description'   
7 4 'Structure model' 'Structure summary'         
8 5 'Structure model' Other                       
# 
_pdbx_entry_details.entry_id             1XT7 
_pdbx_entry_details.compound_details     
;DAPTOMYCIN IS A CYCLIC TRIDECAMER LIPOPETIDE.
 HERE, DAPTOMYCIN IS REPRESENTED BY GROUPING TOGETHER THE
 SEQUENCE (SEQRES) AND ONE LIGAND (HET) DKA.
;
_pdbx_entry_details.source_details       ? 
_pdbx_entry_details.nonpolymer_details   ? 
_pdbx_entry_details.sequence_details     ? 
# 
_pdbx_validate_close_contact.id               1 
_pdbx_validate_close_contact.PDB_model_num    1 
_pdbx_validate_close_contact.auth_atom_id_1   OG1 
_pdbx_validate_close_contact.auth_asym_id_1   A 
_pdbx_validate_close_contact.auth_comp_id_1   THR 
_pdbx_validate_close_contact.auth_seq_id_1    5 
_pdbx_validate_close_contact.PDB_ins_code_1   ? 
_pdbx_validate_close_contact.label_alt_id_1   ? 
_pdbx_validate_close_contact.auth_atom_id_2   O 
_pdbx_validate_close_contact.auth_asym_id_2   A 
_pdbx_validate_close_contact.auth_comp_id_2   KYN 
_pdbx_validate_close_contact.auth_seq_id_2    14 
_pdbx_validate_close_contact.PDB_ins_code_2   ? 
_pdbx_validate_close_contact.label_alt_id_2   ? 
_pdbx_validate_close_contact.dist             2.18 
# 
loop_
_pdbx_validate_rmsd_bond.id 
_pdbx_validate_rmsd_bond.PDB_model_num 
_pdbx_validate_rmsd_bond.auth_atom_id_1 
_pdbx_validate_rmsd_bond.auth_asym_id_1 
_pdbx_validate_rmsd_bond.auth_comp_id_1 
_pdbx_validate_rmsd_bond.auth_seq_id_1 
_pdbx_validate_rmsd_bond.PDB_ins_code_1 
_pdbx_validate_rmsd_bond.label_alt_id_1 
_pdbx_validate_rmsd_bond.auth_atom_id_2 
_pdbx_validate_rmsd_bond.auth_asym_id_2 
_pdbx_validate_rmsd_bond.auth_comp_id_2 
_pdbx_validate_rmsd_bond.auth_seq_id_2 
_pdbx_validate_rmsd_bond.PDB_ins_code_2 
_pdbx_validate_rmsd_bond.label_alt_id_2 
_pdbx_validate_rmsd_bond.bond_value 
_pdbx_validate_rmsd_bond.bond_target_value 
_pdbx_validate_rmsd_bond.bond_deviation 
_pdbx_validate_rmsd_bond.bond_standard_deviation 
_pdbx_validate_rmsd_bond.linker_flag 
1 1 CG A ASP 8  ? ? OD1 A ASP 8  ? ? 1.411 1.249 0.162  0.023 N 
2 1 CB A DSN 12 ? ? OG  A DSN 12 ? ? 1.250 1.418 -0.168 0.013 N 
# 
_pdbx_validate_torsion.id              1 
_pdbx_validate_torsion.PDB_model_num   1 
_pdbx_validate_torsion.auth_comp_id    ORN 
_pdbx_validate_torsion.auth_asym_id    A 
_pdbx_validate_torsion.auth_seq_id     7 
_pdbx_validate_torsion.PDB_ins_code    ? 
_pdbx_validate_torsion.label_alt_id    ? 
_pdbx_validate_torsion.phi             78.02 
_pdbx_validate_torsion.psi             44.57 
# 
_pdbx_validate_chiral.id              1 
_pdbx_validate_chiral.PDB_model_num   1 
_pdbx_validate_chiral.auth_atom_id    CA 
_pdbx_validate_chiral.label_alt_id    ? 
_pdbx_validate_chiral.auth_asym_id    A 
_pdbx_validate_chiral.auth_comp_id    DSG 
_pdbx_validate_chiral.auth_seq_id     3 
_pdbx_validate_chiral.PDB_ins_code    ? 
_pdbx_validate_chiral.details         'WRONG HAND' 
_pdbx_validate_chiral.omega           . 
# 
_pdbx_entity_nonpoly.entity_id   2 
_pdbx_entity_nonpoly.name        'DECANOIC ACID' 
_pdbx_entity_nonpoly.comp_id     DKA 
# 
