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pdb_00011a7y-extended_PDB_CCD_codes-model.cif
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data_PDB_00011A7Y
#
_entry.id PDB_00011A7Y
#
_audit_conform.dict_name mmcif_pdbx.dic
_audit_conform.dict_version 5.318
_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
#
loop_
_database_2.database_id
_database_2.database_code
PDB PDB_00011A7Y
WWPDB D_1000170505
#
loop_
_pdbx_database_related.db_name
_pdbx_database_related.db_id
_pdbx_database_related.content_type
_pdbx_database_related.details
PDB 1A7Z unspecified 'CRYSTAL STRUCTURE OF ACTINOMYCIN Z3'
PDB 209D unspecified 'CRYSTAL STRUCTURE OF N8-ACTINOMYCIN D COMPLEXED WITH D(GAAGCTTC)2'
PDB 1UNM unspecified 'CRYSTAL STRUCTURE OF 7-AMINOACTINOMYCIN D COMPLEXED WITH NON-COMPLEMENTARY DNA'
PDB 1I3W unspecified 'CRYSTAL STRUCTURE OF ACTINOMYCIN D COMPLEXED WITH DNA (CGATCGATCG)2'
PDB 1FJA unspecified 'SOLUTION STRUCTURE OF ACTINOMYCIN D COMPLEXED WITH DNA (AAGCGCTT)2'
PDB 173D unspecified 'CRYSTAL STRUCTURE OF ACTINOMYCIN D COMPLEXED WITH DNA (GAAGCTTC)2'
PDB 2D55 unspecified 'CRYSTAL STRUCTURE OF ACTINOMYCIN D COMPLEXED WITH DNA (GAAGCTTC)2'
PDB 1DSC unspecified 'SOLUTION STRUCTURE OF ACTINOMYCIN D COMPLEXED WITH DNA (GAAGCTTC)2'
PDB 1L1V unspecified 'SOLUTION STRUCTURE OF ACTNIOMYCIN D COMPLEXED WITH MISMATCHED DNA (GTCACCGAC)'
PDB 316D unspecified 'CRYSTAL STRUCTURE OF F8-ACTINOMYCIN D COMPLEXED WITH DNA (GAAGCTTC)2'
PDB 1DSD unspecified 'SOLUTION STRUCTURE OF ACTINOMYCIN D COMPLEXED WITH DNA (GATGCTTC)2'
PDB 1MNV unspecified 'CRYSTAL STRUCTURE OF ACTINOMYCIN D COMPLEXED WITH DNA (ATGCTGCAT)2'
PDB 1UNJ unspecified 'CRYSTAL STRUCTURE OF 7-AMINO-ACTINOMYCIN D COMPLEXED WITH A NON-COMPLEMENTARY DNA (TTAGT)2'
PDB 1OVF unspecified 'SOLUTIOM STRUCTURE OF ACTINOMYCIN D COMPLEXED WITH DNA (CCGTTTTGTGG)2'
PDB 1QFI unspecified 'CRYSTAL STRUCTURE OF ACTINOMYCIN X2'
#
_pdbx_database_status.status_code REL
_pdbx_database_status.entry_id PDB_00011A7Y
_pdbx_database_status.recvd_initial_deposition_date 1998-03-19
_pdbx_database_status.deposit_site ?
_pdbx_database_status.process_site BNL
_pdbx_database_status.status_code_sf REL
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.SG_entry ?
_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
'Schafer, M.' 1
'Sheldrick, G.M.' 2
'Bahner, I.' 3
'Lackner, H.' 4
#
_citation.id primary
_citation.title 'Crystal Structures of Actinomycin D and Actinomycin Z3.'
_citation.journal_abbrev Angew.Chem.Int.Ed.Engl.
_citation.journal_volume 37
_citation.page_first 2381
_citation.page_last 2384
_citation.year 1998
_citation.journal_id_ASTM ACIEAY
_citation.country GE
_citation.journal_id_ISSN 1521-3773
_citation.journal_id_CSD 0179
_citation.book_publisher ?
_citation.pdbx_database_id_PubMed 29710967
_citation.pdbx_database_id_DOI '10.1002/(SICI)1521-3773(19980918)37:17<2381::AID-ANIE2381>3.0.CO;2-L'
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
_citation_author.identifier_ORCID
primary 'Schafer, M.' 1 ?
primary 'Sheldrick, G.M.' 2 ?
primary 'Bahner, I.' 3 ?
primary 'Lackner, H.' 4 ?
#
_cell.entry_id PDB_00011A7Y
_cell.length_a 15.737
_cell.length_b 15.887
_cell.length_c 25.156
_cell.angle_alpha 85.93
_cell.angle_beta 86.19
_cell.angle_gamma 69.86
_cell.Z_PDB 3
_cell.pdbx_unique_axis ?
#
_symmetry.entry_id PDB_00011A7Y
_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 nat 'ACTINOMYCIN D' 1259.447 3 ? ? ? ?
2 non-polymer syn 'ETHYL ACETATE' 88.105 7 ? ? ? ?
3 non-polymer syn METHANOL 32.042 1 ? ? ? ?
#
_entity_name_com.entity_id 1
_entity_name_com.name DACTINOMYCIN
#
_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 'T(X2AVD)P(SAR)(MVA)(PXZ)T(X2AVD)P(SAR)(MVA)'
_entity_poly.pdbx_seq_one_letter_code_can TVPGVXTVPGV
_entity_poly.pdbx_strand_id A,B,C
_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 THR n
1 2 X2AVD n
1 3 PRO n
1 4 SAR n
1 5 MVA n
1 6 PXZ n
1 7 THR n
1 8 X2AVD n
1 9 PRO n
1 10 SAR n
1 11 MVA n
#
_entity_src_nat.entity_id 1
_entity_src_nat.pdbx_src_id 1
_entity_src_nat.pdbx_alt_source_flag sample
_entity_src_nat.pdbx_beg_seq_num ?
_entity_src_nat.pdbx_end_seq_num ?
_entity_src_nat.common_name ?
_entity_src_nat.pdbx_organism_scientific 'STREPTOMYCES ANTIBIOTICUS'
_entity_src_nat.pdbx_ncbi_taxonomy_id 1890
_entity_src_nat.genus ?
_entity_src_nat.species ?
_entity_src_nat.strain ?
_entity_src_nat.tissue ?
_entity_src_nat.tissue_fraction ?
_entity_src_nat.pdbx_secretion ?
_entity_src_nat.pdbx_fragment ?
_entity_src_nat.pdbx_variant ?
_entity_src_nat.pdbx_cell_line ?
_entity_src_nat.pdbx_atcc ?
_entity_src_nat.pdbx_cellular_location ?
_entity_src_nat.pdbx_organ ?
_entity_src_nat.pdbx_organelle ?
_entity_src_nat.pdbx_cell ?
_entity_src_nat.pdbx_plasmid_name ?
_entity_src_nat.pdbx_plasmid_details ?
_entity_src_nat.details ?
#
_struct_ref.id 1
_struct_ref.db_name NOR
_struct_ref.db_code NOR00228
_struct_ref.entity_id 1
_struct_ref.pdbx_seq_one_letter_code ?
_struct_ref.pdbx_align_begin ?
_struct_ref.pdbx_db_accession NOR00228
_struct_ref.pdbx_db_isoform ?
#
loop_
_struct_ref_seq.align_id
_struct_ref_seq.ref_id
_struct_ref_seq.pdbx_PDB_id_code
_struct_ref_seq.pdbx_strand_id
_struct_ref_seq.seq_align_beg
_struct_ref_seq.pdbx_seq_align_beg_ins_code
_struct_ref_seq.seq_align_end
_struct_ref_seq.pdbx_seq_align_end_ins_code
_struct_ref_seq.pdbx_db_accession
_struct_ref_seq.db_align_beg
_struct_ref_seq.pdbx_db_align_beg_ins_code
_struct_ref_seq.db_align_end
_struct_ref_seq.pdbx_db_align_end_ins_code
_struct_ref_seq.pdbx_auth_seq_align_beg
_struct_ref_seq.pdbx_auth_seq_align_end
1 1 PDB_00011A7Y A 1 ? 11 ? NOR00228 1 ? 11 ? 1 11
2 1 PDB_00011A7Y B 1 ? 11 ? NOR00228 1 ? 11 ? 1 11
3 1 PDB_00011A7Y C 1 ? 11 ? NOR00228 1 ? 11 ? 1 11
#
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
X2AVD 'D-peptide linking' . D-VALINE ? 'C5 H11 N O2' 117.146
EEE non-polymer . 'ETHYL ACETATE' ? 'C4 H8 O2' 88.105
MOH non-polymer . METHANOL ? 'C H4 O' 32.042
MVA 'L-peptide linking' n N-METHYLVALINE ? 'C6 H13 N O2' 131.173
PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130
PXZ non-polymer . 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-PHENOXAZIN-3-ONE PHENOXAZINE 'C16 H12 N2 O4' 296.277
SAR 'peptide linking' n SARCOSINE ? 'C3 H7 N O2' 89.093
THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119
#
_exptl.entry_id PDB_00011A7Y
_exptl.method 'X-RAY DIFFRACTION'
_exptl.crystals_number 1
#
_exptl_crystal.id 1
_exptl_crystal.density_meas ?
_exptl_crystal.density_Matthews 1.50
_exptl_crystal.density_percent_sol 18.00
_exptl_crystal.description ?
#
_exptl_crystal_grow.crystal_id 1
_exptl_crystal_grow.method ?
_exptl_crystal_grow.temp ?
_exptl_crystal_grow.temp_details ?
_exptl_crystal_grow.pH 5.0
_exptl_crystal_grow.pdbx_pH_range ?
_exptl_crystal_grow.pdbx_details 'PH 5.0'
#
_diffrn.id 1
_diffrn.ambient_temp 133
_diffrn.ambient_temp_details ?
_diffrn.crystal_id 1
#
_diffrn_detector.diffrn_id 1
_diffrn_detector.detector 'AREA DETECTOR'
_diffrn_detector.type 'SIEMENS HI-STAR'
_diffrn_detector.pdbx_collection_date 1997-11-03
_diffrn_detector.details COLLIMATOR
#
_diffrn_radiation.diffrn_id 1
_diffrn_radiation.wavelength_id 1
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M
_diffrn_radiation.monochromator 'GRAPHITE(002)'
_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 SIEMENS
_diffrn_source.pdbx_synchrotron_site ?
_diffrn_source.pdbx_synchrotron_beamline ?
_diffrn_source.pdbx_wavelength 1.5418
_diffrn_source.pdbx_wavelength_list ?
#
_reflns.pdbx_diffrn_id 1
_reflns.pdbx_ordinal 1
_reflns.entry_id PDB_00011A7Y
_reflns.observed_criterion_sigma_I ?
_reflns.observed_criterion_sigma_F ?
_reflns.d_resolution_low 999.000
_reflns.d_resolution_high 0.940
_reflns.number_obs 14126
_reflns.number_all ?
_reflns.percent_possible_obs 95.1
_reflns.pdbx_Rmerge_I_obs 0.04400
_reflns.pdbx_Rsym_value ?
_reflns.pdbx_netI_over_sigmaI 25.9000
_reflns.B_iso_Wilson_estimate ?
_reflns.pdbx_redundancy 4.380
#
_reflns_shell.pdbx_diffrn_id 1
_reflns_shell.pdbx_ordinal 1
_reflns_shell.d_res_high 0.94
_reflns_shell.d_res_low 1.05
_reflns_shell.percent_possible_all 90.5
_reflns_shell.Rmerge_I_obs 0.07200
_reflns_shell.pdbx_Rsym_value ?
_reflns_shell.meanI_over_sigI_obs 11.900
_reflns_shell.pdbx_redundancy 2.85
#
_refine.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine.entry_id PDB_00011A7Y
_refine.pdbx_diffrn_id 1
_refine.pdbx_TLS_residual_ADP_flag ?
_refine.ls_number_reflns_obs ?
_refine.ls_number_reflns_all 14126
_refine.pdbx_ls_sigma_I ?
_refine.pdbx_ls_sigma_F 0.000
_refine.pdbx_data_cutoff_high_absF ?
_refine.pdbx_data_cutoff_low_absF ?
_refine.pdbx_data_cutoff_high_rms_absF ?
_refine.ls_d_res_low ?
_refine.ls_d_res_high 0.94
_refine.ls_percent_reflns_obs 95.1
_refine.ls_R_factor_obs 0.058
_refine.ls_R_factor_all 0.057
_refine.ls_R_factor_R_work ?
_refine.ls_R_factor_R_free 0.068
_refine.ls_R_factor_R_free_error ?
_refine.ls_R_factor_R_free_error_details ?
_refine.ls_percent_reflns_R_free 9.900
_refine.ls_number_reflns_R_free 1401
_refine.ls_number_parameters 2875
_refine.ls_number_restraints 3689
_refine.occupancy_min ?
_refine.occupancy_max ?
_refine.correlation_coeff_Fo_to_Fc ?
_refine.correlation_coeff_Fo_to_Fc_free ?
_refine.B_iso_mean ?
_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_solvent_vdw_probe_radii ?
_refine.pdbx_solvent_ion_probe_radii ?
_refine.pdbx_solvent_shrinkage_radii ?
_refine.pdbx_ls_cross_valid_method 'FREE R'
_refine.details 'ANISOTROPIC REFINEMENT REDUCED FREE R (NO CUTOFF) BY 0.039'
_refine.pdbx_starting_model ?
_refine.pdbx_method_to_determine_struct 'AB INITIO'
_refine.pdbx_isotropic_thermal_model ?
_refine.pdbx_stereochemistry_target_values ?
_refine.pdbx_stereochem_target_val_spec_case 'NO RESTRAINTS ON DISTANCES AND ANGLES'
_refine.pdbx_R_Free_selection_details RANDOM
_refine.pdbx_overall_ESU_R ?
_refine.pdbx_overall_ESU_R_Free ?
_refine.overall_SU_ML ?
_refine.pdbx_overall_phase_error ?
_refine.overall_SU_B ?
_refine.overall_SU_R_Cruickshank_DPI ?
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ?
_refine.pdbx_overall_SU_R_Blow_DPI ?
_refine.pdbx_overall_SU_R_free_Blow_DPI ?
#
_refine_analyze.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_analyze.entry_id PDB_00011A7Y
_refine_analyze.Luzzati_coordinate_error_obs ?
_refine_analyze.Luzzati_sigma_a_obs ?
_refine_analyze.Luzzati_d_res_low_obs ?
_refine_analyze.Luzzati_coordinate_error_free ?
_refine_analyze.Luzzati_sigma_a_free ?
_refine_analyze.Luzzati_d_res_low_free ?
_refine_analyze.number_disordered_residues 0
_refine_analyze.occupancy_sum_hydrogen 318.00
_refine_analyze.occupancy_sum_non_hydrogen 314.00
#
_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_hist.cycle_id LAST
_refine_hist.pdbx_number_atoms_protein 270
_refine_hist.pdbx_number_atoms_nucleic_acid 0
_refine_hist.pdbx_number_atoms_ligand 44
_refine_hist.number_atoms_solvent 0
_refine_hist.number_atoms_total 314
_refine_hist.d_res_high 0.94
_refine_hist.d_res_low .
#
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
s_bond_d 0.000 ? ? ? 'X-RAY DIFFRACTION' ?
s_angle_d 0.000 ? ? ? 'X-RAY DIFFRACTION' ?
s_similar_dist 0.024 ? ? ? 'X-RAY DIFFRACTION' ?
s_from_restr_planes 0.163 ? ? ? 'X-RAY DIFFRACTION' ?
s_zero_chiral_vol 0.000 ? ? ? 'X-RAY DIFFRACTION' ?
s_non_zero_chiral_vol 0.000 ? ? ? 'X-RAY DIFFRACTION' ?
s_anti_bump_dis_restr 0.000 ? ? ? 'X-RAY DIFFRACTION' ?
s_rigid_bond_adp_cmpnt 0.006 ? ? ? 'X-RAY DIFFRACTION' ?
s_similar_adp_cmpnt 0.027 ? ? ? 'X-RAY DIFFRACTION' ?
s_approx_iso_adps 0.000 ? ? ? 'X-RAY DIFFRACTION' ?
#
_pdbx_refine.pdbx_refine_id 'X-RAY DIFFRACTION'
_pdbx_refine.entry_id PDB_00011A7Y
_pdbx_refine.R_factor_all_no_cutoff 0.057
_pdbx_refine.R_factor_obs_no_cutoff 0.058
_pdbx_refine.free_R_factor_no_cutoff 0.068
_pdbx_refine.free_R_error_no_cutoff ?
_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff 9.900
_pdbx_refine.free_R_val_test_set_ct_no_cutoff 1401
_pdbx_refine.R_factor_all_4sig_cutoff 0.054
_pdbx_refine.R_factor_obs_4sig_cutoff 0.055
_pdbx_refine.free_R_factor_4sig_cutoff 0.066
_pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff 10.000
_pdbx_refine.free_R_val_test_set_ct_4sig_cutoff 1334
_pdbx_refine.number_reflns_obs_4sig_cutoff 13362
#
_struct.entry_id PDB_00011A7Y
_struct.title 'CRYSTAL STRUCTURE OF ACTINOMYCIN D'
_struct.pdbx_descriptor 'ACTINOMYCIN D'
_struct.pdbx_model_details ?
_struct.pdbx_CASP_flag ?
_struct.pdbx_model_type_details ?
#
_struct_keywords.entry_id PDB_00011A7Y
_struct_keywords.pdbx_keywords ANTIBIOTIC
_struct_keywords.text 'ACTINOMYCIN, ANTIBIOTIC, ANTITUMOR, ANTICANCER, CHROMOPHORE, DEPSIPEPTIDE'
#
loop_
_struct_asym.id
_struct_asym.pdbx_blank_PDB_chainid_flag
_struct_asym.pdbx_modified
_struct_asym.entity_id
_struct_asym.details
A N N 1 ?
B N N 1 ?
C N N 1 ?
D N N 2 ?
E N N 2 ?
F N N 2 ?
G N N 2 ?
H N N 2 ?
I N N 2 ?
J N N 2 ?
K N N 3 ?
#
_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 both ? A THR 1 C ? ? ? 1_555 A X2AVD 2 N ? ? A THR 1 A X2AVD 2 1_555 ? ? ? ? ? ? ? 1.342 ?
covale2 covale one ? A THR 1 OG1 ? ? ? 1_555 A MVA 5 C ? ? A THR 1 A MVA 5 1_555 ? ? ? ? ? ? ? 1.345 ?
covale3 covale one ? A THR 1 N ? ? ? 1_555 A PXZ 6 C ? ? A THR 1 A PXZ 6 1_555 ? ? ? ? ? ? ? 1.359 ?
covale4 covale both ? A X2AVD 2 C ? ? ? 1_555 A PRO 3 N ? ? A X2AVD 2 A PRO 3 1_555 ? ? ? ? ? ? ? 1.348 ?
covale5 covale both ? A PRO 3 C ? ? ? 1_555 A SAR 4 N ? ? A PRO 3 A SAR 4 1_555 ? ? ? ? ? ? ? 1.342 ?
covale6 covale both ? A SAR 4 C ? ? ? 1_555 A MVA 5 N ? ? A SAR 4 A MVA 5 1_555 ? ? ? ? ? ? ? 1.350 ?
covale7 covale one ? A PXZ 6 "C'" ? ? ? 1_555 A THR 7 N ? ? A PXZ 6 A THR 7 1_555 ? ? ? ? ? ? ? 1.347 ?
covale8 covale both ? A THR 7 C ? ? ? 1_555 A X2AVD 8 N ? ? A THR 7 A X2AVD 8 1_555 ? ? ? ? ? ? ? 1.329 ?
covale9 covale one ? A THR 7 OG1 ? ? ? 1_555 A MVA 11 C ? ? A THR 7 A MVA 11 1_555 ? ? ? ? ? ? ? 1.357 ?
covale10 covale both ? A X2AVD 8 C ? ? ? 1_555 A PRO 9 N ? ? A X2AVD 8 A PRO 9 1_555 ? ? ? ? ? ? ? 1.360 ?
covale11 covale both ? A PRO 9 C ? ? ? 1_555 A SAR 10 N ? ? A PRO 9 A SAR 10 1_555 ? ? ? ? ? ? ? 1.340 ?
covale12 covale both ? A SAR 10 C ? ? ? 1_555 A MVA 11 N ? ? A SAR 10 A MVA 11 1_555 ? ? ? ? ? ? ? 1.348 ?
covale13 covale one ? B THR 1 OG1 ? ? ? 1_555 B MVA 5 C ? ? B THR 1 B MVA 5 1_555 ? ? ? ? ? ? ? 1.350 ?
covale14 covale one ? B THR 1 N ? ? ? 1_555 B PXZ 6 C ? ? B THR 1 B PXZ 6 1_555 ? ? ? ? ? ? ? 1.350 ?
covale15 covale both ? B THR 1 C ? ? ? 1_555 B X2AVD 2 N ? ? B THR 1 B X2AVD 2 1_555 ? ? ? ? ? ? ? 1.346 ?
covale16 covale both ? B X2AVD 2 C ? ? ? 1_555 B PRO 3 N ? ? B X2AVD 2 B PRO 3 1_555 ? ? ? ? ? ? ? 1.351 ?
covale17 covale both ? B PRO 3 C ? ? ? 1_555 B SAR 4 N ? ? B PRO 3 B SAR 4 1_555 ? ? ? ? ? ? ? 1.349 ?
covale18 covale both ? B SAR 4 C ? ? ? 1_555 B MVA 5 N ? ? B SAR 4 B MVA 5 1_555 ? ? ? ? ? ? ? 1.351 ?
covale19 covale one ? B PXZ 6 "C'" ? ? ? 1_555 B THR 7 N ? ? B PXZ 6 B THR 7 1_555 ? ? ? ? ? ? ? 1.330 ?
covale20 covale both ? B THR 7 C ? ? ? 1_555 B X2AVD 8 N ? ? B THR 7 B X2AVD 8 1_555 ? ? ? ? ? ? ? 1.338 ?
covale21 covale one ? B THR 7 OG1 ? ? ? 1_555 B MVA 11 C ? ? B THR 7 B MVA 11 1_555 ? ? ? ? ? ? ? 1.339 ?
covale22 covale both ? B X2AVD 8 C ? ? ? 1_555 B PRO 9 N ? ? B X2AVD 8 B PRO 9 1_555 ? ? ? ? ? ? ? 1.348 ?
covale23 covale both ? B PRO 9 C ? ? ? 1_555 B SAR 10 N ? ? B PRO 9 B SAR 10 1_555 ? ? ? ? ? ? ? 1.345 ?
covale24 covale both ? B SAR 10 C ? ? ? 1_555 B MVA 11 N ? ? B SAR 10 B MVA 11 1_555 ? ? ? ? ? ? ? 1.350 ?
covale25 covale one ? C THR 1 N ? ? ? 1_555 C PXZ 6 C ? ? C THR 1 C PXZ 6 1_555 ? ? ? ? ? ? ? 1.356 ?
covale26 covale one ? C THR 1 OG1 ? ? ? 1_555 C MVA 5 C ? ? C THR 1 C MVA 5 1_555 ? ? ? ? ? ? ? 1.369 ?
covale27 covale both ? C THR 1 C ? ? ? 1_555 C X2AVD 2 N ? ? C THR 1 C X2AVD 2 1_555 ? ? ? ? ? ? ? 1.338 ?
covale28 covale both ? C X2AVD 2 C ? ? ? 1_555 C PRO 3 N ? ? C X2AVD 2 C PRO 3 1_555 ? ? ? ? ? ? ? 1.342 ?
covale29 covale both ? C PRO 3 C ? ? ? 1_555 C SAR 4 N ? ? C PRO 3 C SAR 4 1_555 ? ? ? ? ? ? ? 1.356 ?
covale30 covale both ? C SAR 4 C ? ? ? 1_555 C MVA 5 N ? ? C SAR 4 C MVA 5 1_555 ? ? ? ? ? ? ? 1.354 ?
covale31 covale one ? C PXZ 6 "C'" ? ? ? 1_555 C THR 7 N ? ? C PXZ 6 C THR 7 1_555 ? ? ? ? ? ? ? 1.342 ?
covale32 covale one ? C THR 7 OG1 ? ? ? 1_555 C MVA 11 C ? ? C THR 7 C MVA 11 1_555 ? ? ? ? ? ? ? 1.354 ?
covale33 covale both ? C THR 7 C ? ? ? 1_555 C X2AVD 8 N ? ? C THR 7 C X2AVD 8 1_555 ? ? ? ? ? ? ? 1.347 ?
covale34 covale both ? C X2AVD 8 C ? ? ? 1_555 C PRO 9 N ? ? C X2AVD 8 C PRO 9 1_555 ? ? ? ? ? ? ? 1.340 ?
covale35 covale both ? C PRO 9 C ? ? ? 1_555 C SAR 10 N ? ? C PRO 9 C SAR 10 1_555 ? ? ? ? ? ? ? 1.365 ?
covale36 covale both ? C SAR 10 C ? ? ? 1_555 C MVA 11 N ? ? C SAR 10 C MVA 11 1_555 ? ? ? ? ? ? ? 1.356 ?
#
_struct_conn_type.id covale
_struct_conn_type.criteria ?
_struct_conn_type.reference ?
#
loop_
_struct_mon_prot_cis.pdbx_id
_struct_mon_prot_cis.label_comp_id
_struct_mon_prot_cis.label_seq_id
_struct_mon_prot_cis.label_asym_id
_struct_mon_prot_cis.label_alt_id
_struct_mon_prot_cis.pdbx_PDB_ins_code
_struct_mon_prot_cis.auth_comp_id
_struct_mon_prot_cis.auth_seq_id
_struct_mon_prot_cis.auth_asym_id
_struct_mon_prot_cis.pdbx_label_comp_id_2
_struct_mon_prot_cis.pdbx_label_seq_id_2
_struct_mon_prot_cis.pdbx_label_asym_id_2
_struct_mon_prot_cis.pdbx_PDB_ins_code_2
_struct_mon_prot_cis.pdbx_auth_comp_id_2
_struct_mon_prot_cis.pdbx_auth_seq_id_2
_struct_mon_prot_cis.pdbx_auth_asym_id_2
_struct_mon_prot_cis.pdbx_PDB_model_num
_struct_mon_prot_cis.pdbx_omega_angle
1 X2AVD 2 A . ? X2AVD 2 A PRO 3 A ? PRO 3 A 1 15.27
2 PRO 3 A . ? PRO 3 A SAR 4 A ? SAR 4 A 1 -4.60
3 X2AVD 8 A . ? X2AVD 8 A PRO 9 A ? PRO 9 A 1 19.55
4 PRO 9 A . ? PRO 9 A SAR 10 A ? SAR 10 A 1 -14.77
5 X2AVD 2 B . ? X2AVD 2 B PRO 3 B ? PRO 3 B 1 14.29
6 PRO 3 B . ? PRO 3 B SAR 4 B ? SAR 4 B 1 -7.25
7 X2AVD 8 B . ? X2AVD 8 B PRO 9 B ? PRO 9 B 1 18.82
8 PRO 9 B . ? PRO 9 B SAR 10 B ? SAR 10 B 1 -9.46
9 X2AVD 2 C . ? X2AVD 2 C PRO 3 C ? PRO 3 C 1 15.67
10 PRO 3 C . ? PRO 3 C SAR 4 C ? SAR 4 C 1 -17.54
11 X2AVD 8 C . ? X2AVD 8 C PRO 9 C ? PRO 9 C 1 10.99
12 PRO 9 C . ? PRO 9 C SAR 10 C ? SAR 10 C 1 -3.54
#
loop_
_struct_site.id
_struct_site.pdbx_evidence_code
_struct_site.pdbx_auth_asym_id
_struct_site.pdbx_auth_comp_id
_struct_site.pdbx_auth_seq_id
_struct_site.pdbx_auth_ins_code
_struct_site.pdbx_num_residues
_struct_site.details
AC1 Software ? ? ? ? 5 'BINDING SITE FOR RESIDUE EEE A 104'
AC2 Software ? ? ? ? 4 'BINDING SITE FOR RESIDUE EEE A 105'
AC3 Software ? ? ? ? 3 'BINDING SITE FOR RESIDUE EEE A 106'
AC4 Software ? ? ? ? 6 'BINDING SITE FOR RESIDUE EEE A 107'
AC5 Software ? ? ? ? 2 'BINDING SITE FOR RESIDUE EEE C 101'
AC6 Software ? ? ? ? 6 'BINDING SITE FOR RESIDUE EEE C 102'
AC7 Software ? ? ? ? 6 'BINDING SITE FOR RESIDUE EEE C 103'
AC8 Software ? ? ? ? 17 'BINDING SITE FOR CHAIN A OF ACTINOMYCIN D'
AC9 Software ? ? ? ? 20 'BINDING SITE FOR CHAIN B OF ACTINOMYCIN D'
BC1 Software ? ? ? ? 21 'BINDING SITE FOR CHAIN C OF ACTINOMYCIN D'
#
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 5 X2AVD A 8 ? X2AVD A 8 . ? 1_555 ?
2 AC1 5 EEE E . ? EEE A 105 . ? 1_655 ?
3 AC1 5 PRO C 3 ? PRO C 3 . ? 1_555 ?
4 AC1 5 PXZ C 6 ? PXZ C 6 . ? 1_545 ?
5 AC1 5 EEE H . ? EEE C 101 . ? 1_545 ?
6 AC2 4 THR A 1 ? THR A 1 . ? 1_555 ?
7 AC2 4 THR A 7 ? THR A 7 . ? 1_545 ?
8 AC2 4 EEE D . ? EEE A 104 . ? 1_455 ?
9 AC2 4 SAR B 10 ? SAR B 10 . ? 1_555 ?
10 AC3 3 MVA A 5 ? MVA A 5 . ? 1_555 ?
11 AC3 3 THR A 7 ? THR A 7 . ? 1_545 ?
12 AC3 3 PXZ C 6 ? PXZ C 6 . ? 1_545 ?
13 AC4 6 PRO A 3 ? PRO A 3 . ? 1_555 ?
14 AC4 6 X2AVD B 2 ? X2AVD B 2 . ? 1_564 ?
15 AC4 6 PRO B 3 ? PRO B 3 . ? 1_564 ?
16 AC4 6 THR C 1 ? THR C 1 . ? 1_455 ?
17 AC4 6 PXZ C 6 ? PXZ C 6 . ? 1_455 ?
18 AC4 6 PRO C 9 ? PRO C 9 . ? 1_455 ?
19 AC5 2 EEE D . ? EEE A 104 . ? 1_565 ?
20 AC5 2 MVA C 5 ? MVA C 5 . ? 1_555 ?
21 AC6 6 SAR A 10 ? SAR A 10 . ? 1_554 ?
22 AC6 6 THR B 1 ? THR B 1 . ? 1_554 ?
23 AC6 6 MVA B 5 ? MVA B 5 . ? 1_554 ?
24 AC6 6 PXZ B 6 ? PXZ B 6 . ? 1_654 ?
25 AC6 6 PRO C 3 ? PRO C 3 . ? 1_555 ?
26 AC6 6 EEE J . ? EEE C 103 . ? 1_555 ?
27 AC7 6 MVA B 5 ? MVA B 5 . ? 1_554 ?
28 AC7 6 PXZ B 6 ? PXZ B 6 . ? 1_554 ?
29 AC7 6 X2AVD B 8 ? X2AVD B 8 . ? 1_564 ?
30 AC7 6 PRO C 9 ? PRO C 9 . ? 1_455 ?
31 AC7 6 MVA C 11 ? MVA C 11 . ? 1_555 ?
32 AC7 6 EEE I . ? EEE C 102 . ? 1_555 ?
33 AC8 17 EEE D . ? EEE A 104 . ? 1_555 ?
34 AC8 17 EEE E . ? EEE A 105 . ? 1_565 ?
35 AC8 17 EEE E . ? EEE A 105 . ? 1_555 ?
36 AC8 17 EEE F . ? EEE A 106 . ? 1_555 ?
37 AC8 17 EEE F . ? EEE A 106 . ? 1_565 ?
38 AC8 17 EEE G . ? EEE A 107 . ? 1_555 ?
39 AC8 17 THR B 1 ? THR B 1 . ? 1_555 ?
40 AC8 17 PXZ B 6 ? PXZ B 6 . ? 1_555 ?
41 AC8 17 THR B 7 ? THR B 7 . ? 1_555 ?
42 AC8 17 PRO B 9 ? PRO B 9 . ? 1_555 ?
43 AC8 17 PRO B 9 ? PRO B 9 . ? 1_565 ?
44 AC8 17 MVA B 11 ? MVA B 11 . ? 1_655 ?
45 AC8 17 PRO C 3 ? PRO C 3 . ? 1_555 ?
46 AC8 17 SAR C 4 ? SAR C 4 . ? 1_555 ?
47 AC8 17 MVA C 5 ? MVA C 5 . ? 1_455 ?
48 AC8 17 PXZ C 6 ? PXZ C 6 . ? 1_545 ?
49 AC8 17 EEE I . ? EEE C 102 . ? 1_556 ?
50 AC9 20 THR A 1 ? THR A 1 . ? 1_555 ?
51 AC9 20 PXZ A 6 ? PXZ A 6 . ? 1_555 ?
52 AC9 20 THR A 7 ? THR A 7 . ? 1_555 ?
53 AC9 20 PRO A 9 ? PRO A 9 . ? 1_455 ?
54 AC9 20 PRO A 9 ? PRO A 9 . ? 1_555 ?
55 AC9 20 MVA A 11 ? MVA A 11 . ? 1_555 ?
56 AC9 20 MVA A 11 ? MVA A 11 . ? 1_545 ?
57 AC9 20 EEE E . ? EEE A 105 . ? 1_555 ?
58 AC9 20 EEE G . ? EEE A 107 . ? 1_546 ?
59 AC9 20 X2AVD C 2 ? X2AVD C 2 . ? 1_456 ?
60 AC9 20 PXZ C 6 ? PXZ C 6 . ? 1_446 ?
61 AC9 20 X2AVD C 8 ? X2AVD C 8 . ? 1_456 ?
62 AC9 20 PRO C 9 ? PRO C 9 . ? 1_446 ?
63 AC9 20 SAR C 10 ? SAR C 10 . ? 1_446 ?
64 AC9 20 SAR C 10 ? SAR C 10 . ? 1_456 ?
65 AC9 20 MVA C 11 ? MVA C 11 . ? 1_546 ?
66 AC9 20 EEE I . ? EEE C 102 . ? 1_456 ?
67 AC9 20 EEE I . ? EEE C 102 . ? 1_556 ?
68 AC9 20 EEE J . ? EEE C 103 . ? 1_546 ?
69 AC9 20 EEE J . ? EEE C 103 . ? 1_556 ?
70 BC1 21 X2AVD A 2 ? X2AVD A 2 . ? 1_555 ?
71 BC1 21 PRO A 3 ? PRO A 3 . ? 1_555 ?
72 BC1 21 SAR A 4 ? SAR A 4 . ? 1_655 ?
73 BC1 21 SAR A 4 ? SAR A 4 . ? 1_565 ?
74 BC1 21 MVA A 5 ? MVA A 5 . ? 1_655 ?
75 BC1 21 PXZ A 6 ? PXZ A 6 . ? 1_655 ?
76 BC1 21 EEE D . ? EEE A 104 . ? 1_565 ?
77 BC1 21 EEE D . ? EEE A 104 . ? 1_555 ?
78 BC1 21 EEE F . ? EEE A 106 . ? 1_565 ?
79 BC1 21 EEE G . ? EEE A 107 . ? 1_655 ?
80 BC1 21 PRO B 3 ? PRO B 3 . ? 1_654 ?
81 BC1 21 PRO B 3 ? PRO B 3 . ? 1_664 ?
82 BC1 21 MVA B 5 ? MVA B 5 . ? 1_564 ?
83 BC1 21 PXZ B 6 ? PXZ B 6 . ? 1_654 ?
84 BC1 21 X2AVD B 8 ? X2AVD B 8 . ? 1_664 ?
85 BC1 21 X2AVD B 8 ? X2AVD B 8 . ? 1_564 ?
86 BC1 21 MVA B 11 ? MVA B 11 . ? 1_664 ?
87 BC1 21 EEE H . ? EEE C 101 . ? 1_555 ?
88 BC1 21 EEE I . ? EEE C 102 . ? 1_555 ?
89 BC1 21 EEE J . ? EEE C 103 . ? 1_555 ?
90 BC1 21 EEE J . ? EEE C 103 . ? 1_655 ?
#
_database_PDB_matrix.entry_id PDB_00011A7Y
_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 PDB_00011A7Y
_atom_sites.fract_transf_matrix[1][1] 0.063545
_atom_sites.fract_transf_matrix[1][2] -0.023304
_atom_sites.fract_transf_matrix[1][3] -0.003039
_atom_sites.fract_transf_matrix[2][1] 0.000000
_atom_sites.fract_transf_matrix[2][2] 0.067044
_atom_sites.fract_transf_matrix[2][3] -0.003447
_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] 0.039893
_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
#
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 . THR A 1 1 ? 11.239 9.853 11.574 1.00 2.58 ? 1 THR A N 1
ATOM 2 C CA . THR A 1 1 ? 12.334 9.171 10.911 1.00 2.35 ? 1 THR A CA 1
ATOM 3 C C . THR A 1 1 ? 12.770 10.028 9.704 1.00 2.30 ? 1 THR A C 1
ATOM 4 O O . THR A 1 1 ? 12.014 10.868 9.208 1.00 3.05 ? 1 THR A O 1
ATOM 5 C CB . THR A 1 1 ? 11.959 7.792 10.343 1.00 2.55 ? 1 THR A CB 1
ATOM 6 O OG1 . THR A 1 1 ? 10.955 8.024 9.303 1.00 2.66 ? 1 THR A OG1 1
ATOM 7 C CG2 . THR A 1 1 ? 11.393 6.816 11.354 1.00 3.05 ? 1 THR A CG2 1
HETATM 8 N N . X2AVD A 1 2 ? 13.977 9.697 9.219 1.00 2.61 ? 2 X2AVD A N 1
HETATM 9 C CA . X2AVD A 1 2 ? 14.400 10.046 7.850 1.00 2.77 ? 2 X2AVD A CA 1
HETATM 10 C CB . X2AVD A 1 2 ? 15.381 8.997 7.328 1.00 3.24 ? 2 X2AVD A CB 1
HETATM 11 C CG1 . X2AVD A 1 2 ? 14.845 7.571 7.461 1.00 3.77 ? 2 X2AVD A CG1 1
HETATM 12 C CG2 . X2AVD A 1 2 ? 15.687 9.292 5.851 1.00 4.28 ? 2 X2AVD A CG2 1
HETATM 13 C C . X2AVD A 1 2 ? 15.062 11.430 7.851 1.00 2.91 ? 2 X2AVD A C 1
HETATM 14 O O . X2AVD A 1 2 ? 16.133 11.611 8.444 1.00 3.19 ? 2 X2AVD A O 1
ATOM 15 N N . PRO A 1 3 ? 14.478 12.426 7.155 1.00 3.21 ? 3 PRO A N 1
ATOM 16 C CA . PRO A 1 3 ? 13.103 12.449 6.628 1.00 3.13 ? 3 PRO A CA 1
ATOM 17 C C . PRO A 1 3 ? 13.002 11.728 5.298 1.00 2.99 ? 3 PRO A C 1
ATOM 18 O O . PRO A 1 3 ? 13.898 11.907 4.452 1.00 3.98 ? 3 PRO A O 1
ATOM 19 C CB . PRO A 1 3 ? 12.833 13.949 6.417 1.00 4.01 ? 3 PRO A CB 1
ATOM 20 C CG . PRO A 1 3 ? 14.204 14.558 6.176 1.00 4.82 ? 3 PRO A CG 1
ATOM 21 C CD . PRO A 1 3 ? 15.120 13.762 7.086 1.00 3.78 ? 3 PRO A CD 1
HETATM 22 N N . SAR A 1 4 ? 11.918 10.987 5.019 1.00 3.12 ? 4 SAR A N 1
HETATM 23 C CA . SAR A 1 4 ? 10.804 10.699 5.913 1.00 3.21 ? 4 SAR A CA 1
HETATM 24 C C . SAR A 1 4 ? 10.805 9.234 6.391 1.00 2.68 ? 4 SAR A C 1
HETATM 25 O O . SAR A 1 4 ? 11.786 8.528 6.236 1.00 3.09 ? 4 SAR A O 1
HETATM 26 C CN . SAR A 1 4 ? 11.819 10.406 3.671 1.00 4.11 ? 4 SAR A CN 1
HETATM 27 N N . MVA A 1 5 ? 9.678 8.790 6.987 1.00 3.05 ? 5 MVA A N 1
HETATM 28 C CN . MVA A 1 5 ? 8.548 9.615 7.349 1.00 4.16 ? 5 MVA A CN 1
HETATM 29 C CA . MVA A 1 5 ? 9.655 7.374 7.433 1.00 3.03 ? 5 MVA A CA 1
HETATM 30 C CB . MVA A 1 5 ? 9.517 6.349 6.292 1.00 3.37 ? 5 MVA A CB 1
HETATM 31 C CG1 . MVA A 1 5 ? 8.558 6.846 5.213 1.00 4.54 ? 5 MVA A CG1 1
HETATM 32 C CG2 . MVA A 1 5 ? 9.007 5.010 6.846 1.00 4.88 ? 5 MVA A CG2 1
HETATM 33 C C . MVA A 1 5 ? 10.832 7.068 8.365 1.00 2.76 ? 5 MVA A C 1
HETATM 34 O O . MVA A 1 5 ? 11.505 6.073 8.318 1.00 3.63 ? 5 MVA A O 1
HETATM 35 C C1 . PXZ A 1 6 ? 9.829 10.483 13.447 1.00 2.57 ? 6 PXZ A C1 1
HETATM 36 C C . PXZ A 1 6 ? 10.984 9.701 12.900 1.00 2.49 ? 6 PXZ A C 1
HETATM 37 O O . PXZ A 1 6 ? 11.594 8.861 13.578 1.00 2.86 ? 6 PXZ A O 1
HETATM 38 C C2 . PXZ A 1 6 ? 9.011 9.892 14.407 1.00 2.70 ? 6 PXZ A C2 1
HETATM 39 N N2 . PXZ A 1 6 ? 9.278 8.737 15.031 1.00 3.37 ? 6 PXZ A N2 1
HETATM 40 C C3 . PXZ A 1 6 ? 7.693 10.511 14.810 1.00 2.92 ? 6 PXZ A C3 1
HETATM 41 O O3 . PXZ A 1 6 ? 6.957 9.886 15.563 1.00 3.62 ? 6 PXZ A O3 1
HETATM 42 C C4 . PXZ A 1 6 ? 7.353 11.809 14.270 1.00 3.02 ? 6 PXZ A C4 1
HETATM 43 O O5 . PXZ A 1 6 ? 7.968 13.676 13.042 1.00 3.17 ? 6 PXZ A O5 1
HETATM 44 C C6 . PXZ A 1 6 ? 8.537 15.714 11.989 1.00 3.36 ? 6 PXZ A C6 1
HETATM 45 C C7 . PXZ A 1 6 ? 9.497 16.460 11.322 1.00 3.53 ? 6 PXZ A C7 1
HETATM 46 C C8 . PXZ A 1 6 ? 10.738 15.930 11.000 1.00 3.18 ? 6 PXZ A C8 1
HETATM 47 C C9 . PXZ A 1 6 ? 11.082 14.626 11.337 1.00 2.76 ? 6 PXZ A C9 1
HETATM 48 C "C'" . PXZ A 1 6 ? 12.405 14.112 10.801 1.00 2.85 ? 6 PXZ A "C'" 1
HETATM 49 O "O'" . PXZ A 1 6 ? 12.686 14.334 9.632 1.00 3.86 ? 6 PXZ A "O'" 1
HETATM 50 N N10 . PXZ A 1 6 ? 10.421 12.513 12.329 1.00 2.74 ? 6 PXZ A N10 1
HETATM 51 C C11 . PXZ A 1 6 ? 9.539 11.832 13.046 1.00 2.62 ? 6 PXZ A C11 1
HETATM 52 C C12 . PXZ A 1 6 ? 8.270 12.423 13.489 1.00 2.67 ? 6 PXZ A C12 1
HETATM 53 C C13 . PXZ A 1 6 ? 8.905 14.425 12.339 1.00 2.82 ? 6 PXZ A C13 1
HETATM 54 C C14 . PXZ A 1 6 ? 10.141 13.837 12.035 1.00 2.70 ? 6 PXZ A C14 1
HETATM 55 C C15 . PXZ A 1 6 ? 6.024 12.433 14.636 1.00 4.10 ? 6 PXZ A C15 1
HETATM 56 C C16 . PXZ A 1 6 ? 7.144 16.220 12.287 1.00 4.59 ? 6 PXZ A C16 1
ATOM 57 N N . THR A 1 7 ? 13.254 13.495 11.645 1.00 2.81 ? 7 THR A N 1
ATOM 58 C CA . THR A 1 7 ? 14.547 13.042 11.160 1.00 2.85 ? 7 THR A CA 1
ATOM 59 C C . THR A 1 7 ? 15.020 11.780 11.895 1.00 2.61 ? 7 THR A C 1
ATOM 60 O O . THR A 1 7 ? 14.570 11.454 12.995 1.00 3.28 ? 7 THR A O 1
ATOM 61 C CB . THR A 1 7 ? 15.651 14.077 11.270 1.00 3.77 ? 7 THR A CB 1
ATOM 62 O OG1 . THR A 1 7 ? 15.972 14.173 12.687 1.00 4.50 ? 7 THR A OG1 1
ATOM 63 C CG2 . THR A 1 7 ? 15.337 15.465 10.784 1.00 4.64 ? 7 THR A CG2 1
HETATM 64 N N . X2AVD A 1 8 ? 16.011 11.145 11.277 1.00 2.60 ? 8 X2AVD A N 1
HETATM 65 C CA . X2AVD A 1 8 ? 16.845 10.136 11.928 1.00 2.80 ? 8 X2AVD A CA 1
HETATM 66 C CB . X2AVD A 1 8 ? 18.137 9.934 11.127 1.00 3.05 ? 8 X2AVD A CB 1
HETATM 67 C CG1 . X2AVD A 1 8 ? 19.040 8.911 11.803 1.00 4.08 ? 8 X2AVD A CG1 1
HETATM 68 C CG2 . X2AVD A 1 8 ? 18.880 11.253 10.953 1.00 4.30 ? 8 X2AVD A CG2 1
HETATM 69 C C . X2AVD A 1 8 ? 16.083 8.815 12.027 1.00 2.60 ? 8 X2AVD A C 1
HETATM 70 O O . X2AVD A 1 8 ? 15.724 8.211 11.006 1.00 3.44 ? 8 X2AVD A O 1
ATOM 71 N N . PRO A 1 9 ? 15.870 8.269 13.254 1.00 3.41 ? 9 PRO A N 1
ATOM 72 C CA . PRO A 1 9 ? 15.940 9.010 14.539 1.00 3.75 ? 9 PRO A CA 1
ATOM 73 C C . PRO A 1 9 ? 17.351 9.089 15.081 1.00 3.77 ? 9 PRO A C 1
ATOM 74 O O . PRO A 1 9 ? 18.145 8.174 14.863 1.00 4.38 ? 9 PRO A O 1
ATOM 75 C CB . PRO A 1 9 ? 15.056 8.059 15.446 1.00 6.78 ? 9 PRO A CB 1
ATOM 76 C CG . PRO A 1 9 ? 15.274 6.682 14.849 1.00 7.05 ? 9 PRO A CG 1
ATOM 77 C CD . PRO A 1 9 ? 15.249 6.951 13.380 1.00 4.88 ? 9 PRO A CD 1
HETATM 78 N N . SAR A 1 10 ? 17.659 10.110 15.892 1.00 4.91 ? 10 SAR A N 1
HETATM 79 C CA . SAR A 1 10 ? 16.849 11.305 16.051 1.00 6.30 ? 10 SAR A CA 1
HETATM 80 C C . SAR A 1 10 ? 17.302 12.437 15.113 1.00 5.64 ? 10 SAR A C 1
HETATM 81 O O . SAR A 1 10 ? 18.160 12.229 14.266 1.00 5.28 ? 10 SAR A O 1
HETATM 82 C CN . SAR A 1 10 ? 19.050 10.179 16.435 1.00 5.70 ? 10 SAR A CN 1
HETATM 83 N N . MVA A 1 11 ? 16.740 13.649 15.291 1.00 7.08 ? 11 MVA A N 1
HETATM 84 C CN . MVA A 1 11 ? 15.588 13.869 16.153 1.00 8.55 ? 11 MVA A CN 1
HETATM 85 C CA . MVA A 1 11 ? 17.287 14.782 14.520 1.00 8.23 ? 11 MVA A CA 1
HETATM 86 C CB . MVA A 1 11 ? 18.611 15.263 15.095 1.00 13.47 ? 11 MVA A CB 1
HETATM 87 C CG1 . MVA A 1 11 ? 18.443 15.417 16.631 1.00 21.34 ? 11 MVA A CG1 1
HETATM 88 C CG2 . MVA A 1 11 ? 19.025 16.511 14.530 1.00 21.38 ? 11 MVA A CG2 1
HETATM 89 C C . MVA A 1 11 ? 17.233 14.535 13.033 1.00 6.27 ? 11 MVA A C 1
HETATM 90 O O . MVA A 1 11 ? 18.113 14.733 12.236 1.00 8.65 ? 11 MVA A O 1
ATOM 91 N N . THR B 1 1 ? 11.148 9.531 18.803 1.00 2.80 ? 1 THR B N 1
ATOM 92 C CA . THR B 1 1 ? 11.313 8.222 19.428 1.00 2.76 ? 1 THR B CA 1
ATOM 93 C C . THR B 1 1 ? 10.350 8.099 20.627 1.00 2.87 ? 1 THR B C 1
ATOM 94 O O . THR B 1 1 ? 9.968 9.083 21.229 1.00 3.55 ? 1 THR B O 1
ATOM 95 C CB . THR B 1 1 ? 12.730 7.919 19.953 1.00 3.18 ? 1 THR B CB 1
ATOM 96 O OG1 . THR B 1 1 ? 12.999 8.837 21.040 1.00 3.43 ? 1 THR B OG1 1
ATOM 97 C CG2 . THR B 1 1 ? 13.819 8.060 18.899 1.00 3.87 ? 1 THR B CG2 1
HETATM 98 N N . X2AVD B 1 2 ? 10.097 6.820 20.963 1.00 3.04 ? 2 X2AVD B N 1
HETATM 99 C CA . X2AVD B 1 2 ? 9.568 6.431 22.291 1.00 3.08 ? 2 X2AVD B CA 1
HETATM 100 C CB . X2AVD B 1 2 ? 10.107 5.027 22.660 1.00 3.64 ? 2 X2AVD B CB 1
HETATM 101 C CG1 . X2AVD B 1 2 ? 9.650 4.658 24.071 1.00 4.45 ? 2 X2AVD B CG1 1
HETATM 102 C CG2 . X2AVD B 1 2 ? 11.609 4.909 22.530 1.00 4.69 ? 2 X2AVD B CG2 1
HETATM 103 C C . X2AVD B 1 2 ? 8.049 6.422 22.287 1.00 3.04 ? 2 X2AVD B C 1
HETATM 104 O O . X2AVD B 1 2 ? 7.437 5.581 21.602 1.00 3.37 ? 2 X2AVD B O 1
ATOM 105 N N . PRO B 1 3 ? 7.392 7.306 23.070 1.00 3.19 ? 3 PRO B N 1
ATOM 106 C CA . PRO B 1 3 ? 7.959 8.486 23.725 1.00 3.33 ? 3 PRO B CA 1
ATOM 107 C C . PRO B 1 3 ? 8.724 8.087 25.001 1.00 3.06 ? 3 PRO B C 1
ATOM 108 O O . PRO B 1 3 ? 8.262 7.204 25.722 1.00 3.92 ? 3 PRO B O 1
ATOM 109 C CB . PRO B 1 3 ? 6.734 9.343 24.112 1.00 4.69 ? 3 PRO B CB 1
ATOM 110 C CG . PRO B 1 3 ? 5.531 8.719 23.482 1.00 6.08 ? 3 PRO B CG 1
ATOM 111 C CD . PRO B 1 3 ? 5.921 7.292 23.174 1.00 4.16 ? 3 PRO B CD 1
HETATM 112 N N . SAR B 1 4 ? 9.849 8.754 25.331 1.00 3.64 ? 4 SAR B N 1
HETATM 113 C CA . SAR B 1 4 ? 10.543 9.756 24.528 1.00 3.89 ? 4 SAR B CA 1
HETATM 114 C C . SAR B 1 4 ? 11.845 9.175 23.958 1.00 3.32 ? 4 SAR B C 1
HETATM 115 O O . SAR B 1 4 ? 12.022 7.971 23.923 1.00 4.22 ? 4 SAR B O 1
HETATM 116 C CN . SAR B 1 4 ? 10.553 8.310 26.552 1.00 4.54 ? 4 SAR B CN 1
HETATM 117 N N . MVA B 1 5 ? 12.778 10.039 23.502 1.00 3.63 ? 5 MVA B N 1
HETATM 118 C CN . MVA B 1 5 ? 12.523 11.456 23.344 1.00 6.76 ? 5 MVA B CN 1
HETATM 119 C CA . MVA B 1 5 ? 14.068 9.475 23.048 1.00 4.05 ? 5 MVA B CA 1
HETATM 120 C CB . MVA B 1 5 ? 14.969 9.017 24.222 1.00 5.79 ? 5 MVA B CB 1
HETATM 121 C CG1 . MVA B 1 5 ? 15.038 10.114 25.270 1.00 9.00 ? 5 MVA B CG1 1
HETATM 122 C CG2 . MVA B 1 5 ? 16.383 8.665 23.755 1.00 6.96 ? 5 MVA B CG2 1
HETATM 123 C C . MVA B 1 5 ? 13.852 8.408 21.995 1.00 3.73 ? 5 MVA B C 1
HETATM 124 O O . MVA B 1 5 ? 14.418 7.339 21.939 1.00 4.98 ? 5 MVA B O 1
HETATM 125 C C1 . PXZ B 1 6 ? 11.035 11.077 16.912 1.00 2.95 ? 6 PXZ B C1 1
HETATM 126 C C . PXZ B 1 6 ? 11.343 9.712 17.479 1.00 3.14 ? 6 PXZ B C 1
HETATM 127 O O . PXZ B 1 6 ? 11.832 8.825 16.779 1.00 3.42 ? 6 PXZ B O 1
HETATM 128 C C2 . PXZ B 1 6 ? 11.889 11.600 15.948 1.00 3.03 ? 6 PXZ B C2 1
HETATM 129 N N2 . PXZ B 1 6 ? 12.923 10.973 15.409 1.00 3.29 ? 6 PXZ B N2 1
HETATM 130 C C3 . PXZ B 1 6 ? 11.698 13.024 15.454 1.00 3.29 ? 6 PXZ B C3 1
HETATM 131 O O3 . PXZ B 1 6 ? 12.523 13.471 14.630 1.00 3.81 ? 6 PXZ B O3 1
HETATM 132 C C4 . PXZ B 1 6 ? 10.565 13.771 15.908 1.00 3.39 ? 6 PXZ B C4 1
HETATM 133 O O5 . PXZ B 1 6 ? 8.587 13.858 17.089 1.00 3.63 ? 6 PXZ B O5 1
HETATM 134 C C6 . PXZ B 1 6 ? 6.412 13.991 17.971 1.00 3.82 ? 6 PXZ B C6 1
HETATM 135 C C7 . PXZ B 1 6 ? 5.367 13.362 18.632 1.00 4.34 ? 6 PXZ B C7 1
HETATM 136 C C8 . PXZ B 1 6 ? 5.479 12.026 19.036 1.00 3.82 ? 6 PXZ B C8 1
HETATM 137 C C9 . PXZ B 1 6 ? 6.632 11.305 18.838 1.00 3.12 ? 6 PXZ B C9 1
HETATM 138 C "C'" . PXZ B 1 6 ? 6.687 9.896 19.387 1.00 3.10 ? 6 PXZ B "C'" 1
HETATM 139 O "O'" . PXZ B 1 6 ? 6.572 9.717 20.603 1.00 4.42 ? 6 PXZ B "O'" 1
HETATM 140 N N10 . PXZ B 1 6 ? 8.897 11.226 17.979 1.00 2.94 ? 6 PXZ B N10 1
HETATM 141 C C11 . PXZ B 1 6 ? 9.856 11.795 17.263 1.00 2.75 ? 6 PXZ B C11 1
HETATM 142 C C12 . PXZ B 1 6 ? 9.687 13.157 16.725 1.00 3.15 ? 6 PXZ B C12 1
HETATM 143 C C13 . PXZ B 1 6 ? 7.560 13.238 17.773 1.00 3.39 ? 6 PXZ B C13 1
HETATM 144 C C14 . PXZ B 1 6 ? 7.720 11.912 18.185 1.00 2.95 ? 6 PXZ B C14 1
HETATM 145 C C15 . PXZ B 1 6 ? 10.358 15.194 15.436 1.00 4.53 ? 6 PXZ B C15 1
HETATM 146 C C16 . PXZ B 1 6 ? 6.326 15.404 17.422 1.00 4.91 ? 6 PXZ B C16 1
ATOM 147 N N . THR B 1 7 ? 6.782 8.888 18.525 1.00 3.09 ? 7 THR B N 1
ATOM 148 C CA . THR B 1 7 ? 6.775 7.526 18.999 1.00 3.08 ? 7 THR B CA 1
ATOM 149 C C . THR B 1 7 ? 7.734 6.647 18.202 1.00 2.87 ? 7 THR B C 1
ATOM 150 O O . THR B 1 7 ? 8.127 6.967 17.069 1.00 3.41 ? 7 THR B O 1
ATOM 151 C CB . THR B 1 7 ? 5.399 6.856 18.994 1.00 3.32 ? 7 THR B CB 1
ATOM 152 O OG1 . THR B 1 7 ? 5.101 6.566 17.588 1.00 2.97 ? 7 THR B OG1 1
ATOM 153 C CG2 . THR B 1 7 ? 4.277 7.689 19.545 1.00 3.86 ? 7 THR B CG2 1
HETATM 154 N N . X2AVD B 1 8 ? 8.052 5.493 18.799 1.00 2.87 ? 8 X2AVD B N 1
HETATM 155 C CA . X2AVD B 1 8 ? 8.750 4.416 18.117 1.00 2.75 ? 8 X2AVD B CA 1
HETATM 156 C CB . X2AVD B 1 8 ? 8.778 3.176 19.015 1.00 3.67 ? 8 X2AVD B CB 1
HETATM 157 C CG1 . X2AVD B 1 8 ? 7.365 2.724 19.352 1.00 5.28 ? 8 X2AVD B CG1 1
HETATM 158 C CG2 . X2AVD B 1 8 ? 9.565 2.033 18.349 1.00 5.56 ? 8 X2AVD B CG2 1
HETATM 159 C C . X2AVD B 1 8 ? 10.183 4.849 17.780 1.00 2.79 ? 8 X2AVD B C 1
HETATM 160 O O . X2AVD B 1 8 ? 10.954 5.175 18.692 1.00 3.35 ? 8 X2AVD B O 1
ATOM 161 N N . PRO B 1 9 ? 10.580 4.850 16.492 1.00 3.13 ? 9 PRO B N 1
ATOM 162 C CA . PRO B 1 9 ? 9.669 4.851 15.344 1.00 2.77 ? 9 PRO B CA 1
ATOM 163 C C . PRO B 1 9 ? 9.222 3.463 14.925 1.00 2.81 ? 9 PRO B C 1
ATOM 164 O O . PRO B 1 9 ? 9.942 2.492 15.129 1.00 3.95 ? 9 PRO B O 1
ATOM 165 C CB . PRO B 1 9 ? 10.510 5.469 14.206 1.00 3.99 ? 9 PRO B CB 1
ATOM 166 C CG . PRO B 1 9 ? 11.920 5.176 14.604 1.00 6.22 ? 9 PRO B CG 1
ATOM 167 C CD . PRO B 1 9 ? 11.931 5.247 16.110 1.00 4.24 ? 9 PRO B CD 1
HETATM 168 N N . SAR B 1 10 ? 8.078 3.365 14.225 1.00 3.62 ? 10 SAR B N 1
HETATM 169 C CA . SAR B 1 10 ? 7.166 4.464 14.025 1.00 3.92 ? 10 SAR B CA 1
HETATM 170 C C . SAR B 1 10 ? 6.102 4.563 15.134 1.00 3.20 ? 10 SAR B C 1
HETATM 171 O O . SAR B 1 10 ? 6.081 3.756 16.070 1.00 3.96 ? 10 SAR B O 1
HETATM 172 C CN . SAR B 1 10 ? 7.616 2.021 13.844 1.00 5.95 ? 10 SAR B CN 1
HETATM 173 N N . MVA B 1 11 ? 5.159 5.519 14.997 1.00 3.56 ? 11 MVA B N 1
HETATM 174 C CN . MVA B 1 11 ? 5.321 6.638 14.043 1.00 5.88 ? 11 MVA B CN 1
HETATM 175 C CA . MVA B 1 11 ? 3.957 5.496 15.829 1.00 3.92 ? 11 MVA B CA 1
HETATM 176 C CB . MVA B 1 11 ? 2.928 4.474 15.382 1.00 6.94 ? 11 MVA B CB 1
HETATM 177 C CG1 . MVA B 1 11 ? 2.538 4.753 13.867 1.00 9.15 ? 11 MVA B CG1 1
HETATM 178 C CG2 . MVA B 1 11 ? 3.215 3.129 15.514 1.00 9.75 ? 11 MVA B CG2 1
HETATM 179 C C . MVA B 1 11 ? 4.277 5.548 17.311 1.00 3.48 ? 11 MVA B C 1
HETATM 180 O O . MVA B 1 11 ? 3.759 4.861 18.164 1.00 5.70 ? 11 MVA B O 1
ATOM 181 N N . THR C 1 1 ? 22.739 16.168 2.542 1.00 2.88 ? 1 THR C N 1
ATOM 182 C CA . THR C 1 1 ? 23.144 14.783 2.602 1.00 2.81 ? 1 THR C CA 1
ATOM 183 C C . THR C 1 1 ? 21.924 13.870 2.711 1.00 2.56 ? 1 THR C C 1
ATOM 184 O O . THR C 1 1 ? 20.880 14.235 3.251 1.00 3.15 ? 1 THR C O 1
ATOM 185 C CB . THR C 1 1 ? 24.053 14.456 3.813 1.00 3.43 ? 1 THR C CB 1
ATOM 186 O OG1 . THR C 1 1 ? 23.244 14.552 5.012 1.00 3.34 ? 1 THR C OG1 1
ATOM 187 C CG2 . THR C 1 1 ? 25.255 15.362 3.941 1.00 4.51 ? 1 THR C CG2 1
HETATM 188 N N . X2AVD C 1 2 ? 22.152 12.620 2.293 1.00 2.62 ? 2 X2AVD C N 1
HETATM 189 C CA . X2AVD C 1 2 ? 21.321 11.463 2.676 1.00 2.64 ? 2 X2AVD C CA 1
HETATM 190 C CB . X2AVD C 1 2 ? 22.150 10.190 2.466 1.00 3.00 ? 2 X2AVD C CB 1
HETATM 191 C CG1 . X2AVD C 1 2 ? 23.467 10.281 3.249 1.00 4.33 ? 2 X2AVD C CG1 1
HETATM 192 C CG2 . X2AVD C 1 2 ? 21.366 8.954 2.892 1.00 4.00 ? 2 X2AVD C CG2 1
HETATM 193 C C . X2AVD C 1 2 ? 20.028 11.429 1.850 1.00 2.45 ? 2 X2AVD C C 1
HETATM 194 O O . X2AVD C 1 2 ? 20.077 11.267 0.617 1.00 2.88 ? 2 X2AVD C O 1
ATOM 195 N N . PRO C 1 3 ? 18.847 11.528 2.479 1.00 2.66 ? 3 PRO C N 1
ATOM 196 C CA . PRO C 1 3 ? 18.605 11.980 3.848 1.00 2.93 ? 3 PRO C CA 1
ATOM 197 C C . PRO C 1 3 ? 18.796 10.845 4.876 1.00 2.66 ? 3 PRO C C 1
ATOM 198 O O . PRO C 1 3 ? 18.711 9.683 4.531 1.00 3.15 ? 3 PRO C O 1
ATOM 199 C CB . PRO C 1 3 ? 17.140 12.427 3.822 1.00 3.35 ? 3 PRO C CB 1
ATOM 200 C CG . PRO C 1 3 ? 16.518 11.504 2.779 1.00 3.12 ? 3 PRO C CG 1
ATOM 201 C CD . PRO C 1 3 ? 17.596 11.396 1.726 1.00 3.16 ? 3 PRO C CD 1
HETATM 202 N N . SAR C 1 4 ? 18.967 11.218 6.168 1.00 3.47 ? 4 SAR C N 1
HETATM 203 C CA . SAR C 1 4 ? 19.342 12.556 6.593 1.00 3.91 ? 4 SAR C CA 1
HETATM 204 C C . SAR C 1 4 ? 20.859 12.761 6.535 1.00 3.43 ? 4 SAR C C 1
HETATM 205 O O . SAR C 1 4 ? 21.597 11.896 6.075 1.00 3.46 ? 4 SAR C O 1
HETATM 206 C CN . SAR C 1 4 ? 19.176 10.151 7.167 1.00 4.26 ? 4 SAR C CN 1
HETATM 207 N N . MVA C 1 5 ? 21.355 13.900 7.074 1.00 3.81 ? 5 MVA C N 1
HETATM 208 C CN . MVA C 1 5 ? 20.483 14.934 7.631 1.00 6.52 ? 5 MVA C CN 1
HETATM 209 C CA . MVA C 1 5 ? 22.808 13.966 7.291 1.00 3.77 ? 5 MVA C CA 1
HETATM 210 C CB . MVA C 1 5 ? 23.291 13.040 8.445 1.00 4.41 ? 5 MVA C CB 1
HETATM 211 C CG1 . MVA C 1 5 ? 24.703 13.390 8.877 1.00 5.40 ? 5 MVA C CG1 1
HETATM 212 C CG2 . MVA C 1 5 ? 22.345 13.098 9.637 1.00 6.52 ? 5 MVA C CG2 1
HETATM 213 C C . MVA C 1 5 ? 23.615 13.721 6.035 1.00 3.63 ? 5 MVA C C 1
HETATM 214 O O . MVA C 1 5 ? 24.525 12.942 5.928 1.00 4.33 ? 5 MVA C O 1
HETATM 215 C C1 . PXZ C 1 6 ? 23.087 18.504 1.912 1.00 3.06 ? 6 PXZ C C1 1
HETATM 216 C C . PXZ C 1 6 ? 23.481 17.062 1.842 1.00 3.00 ? 6 PXZ C C 1
HETATM 217 O O . PXZ C 1 6 ? 24.525 16.726 1.289 1.00 3.99 ? 6 PXZ C O 1
HETATM 218 C C2 . PXZ C 1 6 ? 24.092 19.452 1.746 1.00 3.20 ? 6 PXZ C C2 1
HETATM 219 N N2 . PXZ C 1 6 ? 25.343 19.211 1.400 1.00 5.00 ? 6 PXZ C N2 1
HETATM 220 C C3 . PXZ C 1 6 ? 23.771 20.910 1.914 1.00 3.52 ? 6 PXZ C C3 1
HETATM 221 O O3 . PXZ C 1 6 ? 24.663 21.723 1.693 1.00 6.38 ? 6 PXZ C O3 1
HETATM 222 C C4 . PXZ C 1 6 ? 22.444 21.323 2.272 1.00 3.32 ? 6 PXZ C C4 1
HETATM 223 O O5 . PXZ C 1 6 ? 20.230 20.752 2.747 1.00 3.73 ? 6 PXZ C O5 1
HETATM 224 C C6 . PXZ C 1 6 ? 17.946 20.299 3.142 1.00 3.98 ? 6 PXZ C C6 1
HETATM 225 C C7 . PXZ C 1 6 ? 16.921 19.359 3.137 1.00 4.01 ? 6 PXZ C C7 1
HETATM 226 C C8 . PXZ C 1 6 ? 17.134 18.027 2.764 1.00 3.96 ? 6 PXZ C C8 1
HETATM 227 C C9 . PXZ C 1 6 ? 18.387 17.595 2.379 1.00 3.32 ? 6 PXZ C C9 1
HETATM 228 C "C'" . PXZ C 1 6 ? 18.506 16.176 1.836 1.00 3.28 ? 6 PXZ C "C'" 1
HETATM 229 O "O'" . PXZ C 1 6 ? 17.775 15.287 2.275 1.00 4.02 ? 6 PXZ C "O'" 1
HETATM 230 N N10 . PXZ C 1 6 ? 20.752 18.053 2.184 1.00 2.98 ? 6 PXZ C N10 1
HETATM 231 C C11 . PXZ C 1 6 ? 21.754 18.942 2.174 1.00 2.98 ? 6 PXZ C C11 1
HETATM 232 C C12 . PXZ C 1 6 ? 21.500 20.365 2.397 1.00 3.06 ? 6 PXZ C C12 1
HETATM 233 C C13 . PXZ C 1 6 ? 19.204 19.838 2.781 1.00 2.99 ? 6 PXZ C C13 1
HETATM 234 C C14 . PXZ C 1 6 ? 19.478 18.503 2.440 1.00 3.07 ? 6 PXZ C C14 1
HETATM 235 C C15 . PXZ C 1 6 ? 22.152 22.781 2.458 1.00 4.32 ? 6 PXZ C C15 1
HETATM 236 C C16 . PXZ C 1 6 ? 17.737 21.746 3.524 1.00 4.73 ? 6 PXZ C C16 1
ATOM 237 N N . THR C 1 7 ? 19.351 16.018 0.806 1.00 2.98 ? 7 THR C N 1
ATOM 238 C CA . THR C 1 7 ? 19.503 14.766 0.118 1.00 3.06 ? 7 THR C CA 1
ATOM 239 C C . THR C 1 7 ? 20.940 14.689 -0.445 1.00 2.63 ? 7 THR C C 1
ATOM 240 O O . THR C 1 7 ? 21.591 15.706 -0.677 1.00 3.14 ? 7 THR C O 1
ATOM 241 C CB . THR C 1 7 ? 18.545 14.619 -1.062 1.00 3.69 ? 7 THR C CB 1
ATOM 242 O OG1 . THR C 1 7 ? 18.912 15.694 -1.975 1.00 3.78 ? 7 THR C OG1 1
ATOM 243 C CG2 . THR C 1 7 ? 17.072 14.758 -0.691 1.00 5.08 ? 7 THR C CG2 1
HETATM 244 N N . X2AVD C 1 8 ? 21.358 13.440 -0.729 1.00 2.59 ? 8 X2AVD C N 1
HETATM 245 C CA . X2AVD C 1 8 ? 22.471 13.138 -1.609 1.00 2.58 ? 8 X2AVD C CA 1
HETATM 246 C CB . X2AVD C 1 8 ? 22.270 11.759 -2.233 1.00 2.89 ? 8 X2AVD C CB 1
HETATM 247 C CG1 . X2AVD C 1 8 ? 23.336 11.448 -3.282 1.00 4.15 ? 8 X2AVD C CG1 1
HETATM 248 C CG2 . X2AVD C 1 8 ? 20.871 11.616 -2.841 1.00 3.83 ? 8 X2AVD C CG2 1
HETATM 249 C C . X2AVD C 1 8 ? 23.813 13.187 -0.825 1.00 2.89 ? 8 X2AVD C C 1
HETATM 250 O O . X2AVD C 1 8 ? 24.039 12.356 0.071 1.00 3.19 ? 8 X2AVD C O 1
ATOM 251 N N . PRO C 1 9 ? 24.713 14.126 -1.148 1.00 3.23 ? 9 PRO C N 1
ATOM 252 C CA . PRO C 1 9 ? 24.484 15.294 -2.040 1.00 3.24 ? 9 PRO C CA 1
ATOM 253 C C . PRO C 1 9 ? 24.494 14.877 -3.491 1.00 3.45 ? 9 PRO C C 1
ATOM 254 O O . PRO C 1 9 ? 25.221 13.962 -3.872 1.00 3.96 ? 9 PRO C O 1
ATOM 255 C CB . PRO C 1 9 ? 25.716 16.186 -1.718 1.00 4.57 ? 9 PRO C CB 1
ATOM 256 C CG . PRO C 1 9 ? 26.794 15.186 -1.333 1.00 5.05 ? 9 PRO C CG 1
ATOM 257 C CD . PRO C 1 9 ? 26.043 14.158 -0.526 1.00 3.99 ? 9 PRO C CD 1
HETATM 258 N N . SAR C 1 10 ? 23.707 15.564 -4.369 1.00 3.74 ? 10 SAR C N 1
HETATM 259 C CA . SAR C 1 10 ? 22.800 16.624 -4.009 1.00 4.37 ? 10 SAR C CA 1
HETATM 260 C C . SAR C 1 10 ? 21.329 16.192 -4.017 1.00 3.61 ? 10 SAR C C 1
HETATM 261 O O . SAR C 1 10 ? 21.023 15.040 -4.297 1.00 3.92 ? 10 SAR C O 1
HETATM 262 C CN . SAR C 1 10 ? 23.689 15.132 -5.764 1.00 4.67 ? 10 SAR C CN 1
HETATM 263 N N . MVA C 1 11 ? 20.389 17.145 -3.801 1.00 4.39 ? 11 MVA C N 1
HETATM 264 C CN . MVA C 1 11 ? 20.721 18.457 -3.256 1.00 7.51 ? 11 MVA C CN 1
HETATM 265 C CA . MVA C 1 11 ? 18.996 16.787 -4.054 1.00 4.86 ? 11 MVA C CA 1
HETATM 266 C CB . MVA C 1 11 ? 18.642 16.730 -5.546 1.00 6.59 ? 11 MVA C CB 1
HETATM 267 C CG1 . MVA C 1 11 ? 17.112 16.673 -5.718 1.00 9.34 ? 11 MVA C CG1 1
HETATM 268 C CG2 . MVA C 1 11 ? 19.207 17.811 -6.314 1.00 14.22 ? 11 MVA C CG2 1
HETATM 269 C C . MVA C 1 11 ? 18.605 15.534 -3.284 1.00 4.21 ? 11 MVA C C 1
HETATM 270 O O . MVA C 1 11 ? 18.011 14.578 -3.710 1.00 5.79 ? 11 MVA C O 1
HETATM 271 C C1 . EEE D 2 . ? 20.110 6.549 6.748 1.00 6.28 ? 104 EEE A C1 1
HETATM 272 C C2 . EEE D 2 . ? 19.870 6.438 5.298 1.00 6.58 ? 104 EEE A C2 1
HETATM 273 O O1 . EEE D 2 . ? 21.135 6.886 7.292 1.00 8.44 ? 104 EEE A O1 1
HETATM 274 O O2 . EEE D 2 . ? 18.999 6.281 7.445 1.00 7.36 ? 104 EEE A O2 1
HETATM 275 C C3 . EEE D 2 . ? 19.142 6.396 8.913 1.00 9.69 ? 104 EEE A C3 1
HETATM 276 C C4 . EEE D 2 . ? 18.045 5.780 9.528 1.00 10.33 ? 104 EEE A C4 1
HETATM 277 C C1 . EEE E 2 . ? 7.514 4.838 10.438 1.00 4.45 ? 105 EEE A C1 1
HETATM 278 C C2 . EEE E 2 . ? 8.633 3.889 10.379 1.00 5.50 ? 105 EEE A C2 1